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 1ckz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGTIKENII GVSYDEYRYR SVIKA 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 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 P HA 0.308 4.730 4.420 0.003 0.000 0.276 2 P C -0.216 177.086 177.300 0.003 0.000 1.252 2 P CA 0.047 63.149 63.100 0.004 0.000 0.802 2 P CB 0.593 32.295 31.700 0.003 0.000 1.035 3 G N 0.274 109.075 108.800 0.002 0.000 2.268 3 G HA2 -0.266 3.694 3.960 0.001 0.000 0.240 3 G HA3 -0.266 3.695 3.960 0.002 0.000 0.240 3 G C -0.007 174.894 174.900 0.002 0.000 1.010 3 G CA -0.031 45.070 45.100 0.002 0.000 0.618 3 G HN 0.420 8.711 8.290 0.002 0.000 0.516 4 T N 1.731 116.286 114.554 0.002 0.000 3.350 4 T HA 0.231 4.581 4.350 0.001 0.000 0.246 4 T C 0.083 174.783 174.700 0.001 0.000 1.284 4 T CA -1.151 60.950 62.100 0.002 0.000 1.329 4 T CB 0.029 68.898 68.868 0.003 0.000 1.033 4 T HN -0.202 7.929 8.240 0.002 0.111 0.632 5 I N 4.741 125.311 120.570 -0.000 0.000 3.425 5 I HA -0.019 4.150 4.170 -0.002 0.000 0.298 5 I C -1.091 175.025 176.117 -0.003 0.000 1.278 5 I CA 0.133 61.432 61.300 -0.002 0.000 1.475 5 I CB -0.907 37.092 38.000 -0.002 0.000 1.283 5 I HN 0.074 8.283 8.210 -0.000 0.000 0.540 6 K N 1.155 121.553 120.400 -0.002 0.000 3.147 6 K HA 0.139 4.457 4.320 -0.004 0.000 0.190 6 K C -0.840 175.758 176.600 -0.002 0.000 1.094 6 K CA 0.377 56.663 56.287 -0.003 0.000 1.024 6 K CB 1.046 33.545 32.500 -0.002 0.000 0.700 6 K HN -0.240 7.904 8.250 -0.001 0.105 0.424 7 E N -0.689 119.509 120.200 -0.003 0.000 2.829 7 E HA 0.028 4.376 4.350 -0.003 0.000 0.369 7 E C -1.422 175.176 176.600 -0.005 0.000 1.097 7 E CA 0.826 57.224 56.400 -0.003 0.000 0.822 7 E CB 0.825 30.524 29.700 -0.001 0.000 1.502 7 E HN -0.009 8.349 8.360 -0.003 0.000 0.387 8 N N 3.383 122.079 118.700 -0.008 0.000 2.878 8 N HA -0.026 4.709 4.740 -0.007 0.000 0.282 8 N C -0.907 174.593 175.510 -0.015 0.000 1.284 8 N CA -0.518 52.525 53.050 -0.011 0.000 1.053 8 N CB -1.165 37.313 38.487 -0.015 0.000 1.382 8 N HN 0.344 8.719 8.380 -0.008 0.000 0.529 9 I N -2.209 118.354 120.570 -0.013 0.000 3.956 9 I HA 0.005 4.161 4.170 -0.023 0.000 0.333 9 I C 1.152 177.255 176.117 -0.024 0.000 1.302 9 I CA -1.715 59.574 61.300 -0.018 0.000 1.122 9 I CB -0.429 37.565 38.000 -0.010 0.000 1.013 9 I HN -0.319 7.774 8.210 -0.008 0.112 0.405 10 I N 3.121 123.681 120.570 -0.015 0.000 3.426 10 I HA -0.173 3.993 4.170 -0.006 0.000 0.295 10 I C -0.434 175.668 176.117 -0.024 0.000 1.215 10 I CA -0.311 60.984 61.300 -0.008 0.000 1.383 10 I CB -1.811 36.195 38.000 0.009 0.000 1.110 10 I HN -0.466 7.671 8.210 -0.010 0.067 0.540 11 G N 2.878 111.630 108.800 -0.078 0.000 2.342 11 G HA2 -0.292 3.520 3.960 -0.246 0.000 0.267 11 G HA3 -0.292 3.506 3.960 -0.269 0.000 0.267 11 G C -0.919 173.905 174.900 -0.127 0.000 0.922 11 G CA 0.601 45.581 45.100 -0.199 0.000 1.342 11 G HN 0.063 8.193 8.290 -0.071 0.118 0.430 12 V N 1.937 121.799 119.914 -0.086 0.000 2.398 12 V HA -0.111 4.030 4.120 0.036 0.000 0.236 12 V C 0.653 176.749 176.094 0.004 0.000 1.054 12 V CA 1.075 63.368 62.300 -0.011 0.000 1.060 12 V CB 0.871 32.684 31.823 -0.016 0.000 0.707 12 V HN 0.112 8.245 8.190 -0.096 0.000 0.480 13 S N -0.555 115.124 115.700 -0.034 0.000 2.414 13 S HA -0.081 4.416 4.470 0.044 0.000 0.290 13 S C 0.273 174.863 174.600 -0.017 0.000 1.160 13 S CA 1.047 59.249 58.200 0.003 0.000 1.069 13 S CB -0.002 63.194 63.200 -0.008 0.000 1.012 13 S HN -0.137 8.141 8.310 -0.054 0.000 0.510 14 Y N 5.068 125.380 120.300 0.020 0.000 2.262 14 Y HA -0.085 4.480 4.550 0.026 0.000 0.295 14 Y C -0.586 175.331 175.900 0.028 0.000 1.121 14 Y CA 1.934 60.047 58.100 0.023 0.000 1.144 14 Y CB 1.022 39.492 38.460 0.017 0.000 1.043 14 Y HN -0.157 8.266 8.280 0.238 0.000 0.528 15 D N -3.652 116.870 120.400 0.202 0.000 2.739 15 D HA 0.115 4.827 4.640 0.121 0.000 0.335 15 D C -1.268 175.090 176.300 0.097 0.000 1.216 15 D CA 0.367 54.444 54.000 0.129 0.000 0.808 15 D CB -0.245 40.621 40.800 0.109 0.000 1.121 15 D HN -0.168 8.323 8.370 0.201 0.000 0.499 16 E N -0.323 119.939 120.200 0.103 0.000 2.798 16 E HA 0.099 4.511 4.350 0.103 0.000 0.170 16 E C -1.284 175.460 176.600 0.240 0.000 0.912 16 E CA 0.619 57.087 56.400 0.114 0.000 1.349 16 E CB 1.142 30.879 29.700 0.061 0.000 1.023 16 E HN 0.224 8.646 8.360 0.104 0.000 0.475 17 Y N -1.440 118.823 120.300 -0.062 0.000 3.544 17 Y HA -0.050 4.426 4.550 -0.124 0.000 0.180 17 Y C -0.918 174.875 175.900 -0.179 0.000 0.573 17 Y CA 0.499 58.521 58.100 -0.130 0.000 1.092 17 Y CB 0.054 38.425 38.460 -0.148 0.000 1.192 17 Y HN -0.326 8.029 8.280 0.126 0.000 0.619 18 R N 2.266 122.719 120.500 -0.079 0.000 4.394 18 R HA 0.025 4.327 4.340 -0.064 0.000 0.257 18 R C -0.902 175.390 176.300 -0.013 0.000 1.727 18 R CA -0.822 55.248 56.100 -0.049 0.000 1.497 18 R CB -2.016 28.305 30.300 0.034 0.000 1.406 18 R HN 0.102 8.363 8.270 -0.015 0.000 0.745 19 Y N -3.429 116.762 120.300 -0.182 0.000 3.617 19 Y HA -0.367 4.029 4.550 -0.257 0.000 0.215 19 Y C -0.486 175.342 175.900 -0.121 0.000 1.178 19 Y CA 1.132 59.125 58.100 -0.178 0.000 1.517 19 Y CB -1.457 36.934 38.460 -0.114 0.000 1.457 19 Y HN -0.497 7.290 8.280 -0.679 0.084 0.615 20 R N -0.442 120.047 120.500 -0.018 0.000 2.831 20 R HA 0.165 4.522 4.340 0.028 0.000 0.337 20 R C -0.507 175.783 176.300 -0.017 0.000 1.200 20 R CA -0.089 56.014 56.100 0.005 0.000 1.088 20 R CB -0.290 30.019 30.300 0.015 0.000 1.397 20 R HN -0.139 8.042 8.270 -0.099 0.030 0.581 21 S N -0.083 115.593 115.700 -0.040 0.000 2.537 21 S HA 0.103 4.563 4.470 -0.016 0.000 0.246 21 S C 0.274 174.869 174.600 -0.010 0.000 1.036 21 S CA 0.171 58.351 58.200 -0.034 0.000 1.041 21 S CB -0.059 63.095 63.200 -0.078 0.000 0.799 21 S HN -0.207 7.993 8.310 -0.043 0.084 0.456 22 V N 1.607 121.522 119.914 0.001 0.000 3.649 22 V HA -0.005 4.118 4.120 0.005 0.000 0.275 22 V C -0.936 175.161 176.094 0.005 0.000 1.281 22 V CA 0.323 62.627 62.300 0.005 0.000 1.143 22 V CB 0.154 31.981 31.823 0.007 0.000 0.892 22 V HN 0.026 8.130 8.190 0.004 0.089 0.441 23 I N 0.759 121.332 120.570 0.006 0.000 3.283 23 I HA 0.103 4.277 4.170 0.007 0.000 0.342 23 I C -0.875 175.247 176.117 0.009 0.000 1.510 23 I CA -0.919 60.385 61.300 0.007 0.000 1.006 23 I CB -0.306 37.700 38.000 0.009 0.000 1.596 23 I HN -0.194 7.953 8.210 0.006 0.066 0.509 24 K N 1.338 121.744 120.400 0.009 0.000 2.457 24 K HA -0.202 4.126 4.320 0.014 0.000 0.269 24 K C -0.402 176.204 176.600 0.011 0.000 0.969 24 K CA 0.480 56.774 56.287 0.012 0.000 0.921 24 K CB 0.065 32.572 32.500 0.012 0.000 0.940 24 K HN -0.240 7.955 8.250 0.008 0.060 0.517 25 A N 0.000 122.827 122.820 0.012 0.000 0.000 25 A HA 0.000 4.325 4.320 0.009 0.000 0.000 25 A CA 0.000 52.043 52.037 0.010 0.000 0.000 25 A CB 0.000 19.006 19.000 0.011 0.000 0.000 25 A HN 0.000 8.158 8.150 0.014 0.000 0.000