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 3kz0_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPEIWAAQEI RRIGDENNAY YAR 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 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.350 176.300 0.084 0.000 0.893 1 R CA 0.000 56.129 56.100 0.048 0.000 0.921 1 R CB 0.000 30.328 30.300 0.046 0.000 0.687 2 P HA -0.100 nan 4.420 nan 0.000 0.217 2 P C 0.704 178.091 177.300 0.145 0.000 1.150 2 P CA 1.537 64.690 63.100 0.089 0.000 0.832 2 P CB 0.404 32.129 31.700 0.041 0.000 0.787 3 E N -0.814 119.445 120.200 0.098 0.000 2.150 3 E HA -0.110 4.240 4.350 0.000 0.000 0.193 3 E C 1.825 178.480 176.600 0.091 0.000 0.985 3 E CA 0.747 57.198 56.400 0.084 0.000 0.814 3 E CB -0.351 29.381 29.700 0.052 0.000 0.752 3 E HN 0.196 nan 8.360 nan 0.000 0.466 4 I N 0.814 121.448 120.570 0.106 0.000 2.286 4 I HA -0.223 3.947 4.170 0.000 0.000 0.245 4 I C 2.252 178.442 176.117 0.121 0.000 1.104 4 I CA 0.993 62.349 61.300 0.093 0.000 1.397 4 I CB -1.324 36.730 38.000 0.090 0.000 1.072 4 I HN 0.411 nan 8.210 nan 0.000 0.417 5 W N 2.678 123.979 121.300 0.002 0.000 2.335 5 W HA -0.260 4.400 4.660 -0.000 0.000 0.311 5 W C 2.472 178.992 176.519 0.002 0.000 1.213 5 W CA 2.375 59.721 57.345 0.002 0.000 1.274 5 W CB -0.163 29.298 29.460 0.001 0.000 1.148 5 W HN 0.138 nan 8.180 nan 0.000 0.498 6 A N 1.146 124.059 122.820 0.155 0.000 1.877 6 A HA -0.093 4.227 4.320 0.000 0.000 0.216 6 A C 2.231 179.777 177.584 -0.063 0.000 1.186 6 A CA 2.918 54.979 52.037 0.041 0.000 0.620 6 A CB -1.435 17.631 19.000 0.111 0.000 0.822 6 A HN 0.355 nan 8.150 nan 0.000 0.443 7 A N -0.900 121.903 122.820 -0.028 0.000 1.908 7 A HA -0.256 4.064 4.320 0.000 0.000 0.218 7 A C 2.205 179.735 177.584 -0.089 0.000 1.181 7 A CA 1.984 53.996 52.037 -0.041 0.000 0.627 7 A CB -0.612 18.380 19.000 -0.013 0.000 0.818 7 A HN 0.668 nan 8.150 nan 0.000 0.445 8 Q N -1.031 118.688 119.800 -0.134 0.000 2.119 8 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 8 Q C 1.989 177.840 176.000 -0.248 0.000 0.972 8 Q CA 1.709 57.405 55.803 -0.177 0.000 0.847 8 Q CB -0.084 28.537 28.738 -0.195 0.000 0.903 8 Q HN 0.669 nan 8.270 nan 0.000 0.433 9 E N 0.476 120.462 120.200 -0.357 0.000 2.047 9 E HA -0.145 4.205 4.350 0.000 0.000 0.191 9 E C 1.701 178.196 176.600 -0.175 0.000 0.987 9 E CA 1.378 57.575 56.400 -0.339 0.000 0.799 9 E CB -0.191 29.261 29.700 -0.414 0.000 0.752 9 E HN 0.453 nan 8.360 nan 0.000 0.449 10 I N 0.181 120.675 120.570 -0.127 0.000 2.179 10 I HA -0.265 3.905 4.170 0.000 0.000 0.242 10 I C 2.717 178.798 176.117 -0.061 0.000 1.088 10 I CA 1.283 62.541 61.300 -0.071 0.000 1.357 10 I CB -0.327 37.645 38.000 -0.047 0.000 1.051 10 I HN 0.116 nan 8.210 nan 0.000 0.409 11 R N 1.008 121.467 120.500 -0.068 0.000 2.105 11 R HA -0.244 4.096 4.340 0.000 0.000 0.239 11 R C 2.429 178.699 176.300 -0.051 0.000 1.135 11 R CA 1.728 57.797 56.100 -0.052 0.000 0.967 11 R CB -0.138 30.130 30.300 -0.053 0.000 0.861 11 R HN 0.156 nan 8.270 nan 0.000 0.442 12 R N 0.539 120.993 120.500 -0.077 0.000 2.066 12 R HA -0.017 4.323 4.340 0.000 0.000 0.232 12 R C 2.130 178.401 176.300 -0.048 0.000 1.131 12 R CA 1.671 57.728 56.100 -0.071 0.000 0.955 12 R CB -0.309 29.925 30.300 -0.111 0.000 0.851 12 R HN 0.282 nan 8.270 nan 0.000 0.432 13 I N -0.149 120.390 120.570 -0.051 0.000 2.315 13 I HA -0.092 4.078 4.170 0.000 0.000 0.248 13 I C 2.313 178.428 176.117 -0.004 0.000 1.117 13 I CA 1.276 62.559 61.300 -0.029 0.000 1.404 13 I CB -0.621 37.360 38.000 -0.032 0.000 1.071 13 I HN 0.427 nan 8.210 nan 0.000 0.419 14 G N 0.741 109.536 108.800 -0.008 0.000 2.418 14 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 14 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 14 G C 1.243 176.158 174.900 0.025 0.000 1.158 14 G CA 0.924 46.029 45.100 0.007 0.000 0.771 14 G HN 0.276 nan 8.290 nan 0.000 0.545 15 D N 0.057 120.465 120.400 0.013 0.000 2.178 15 D HA -0.066 4.574 4.640 0.000 0.000 0.202 15 D C 2.229 178.555 176.300 0.043 0.000 0.974 15 D CA 0.888 54.902 54.000 0.023 0.000 0.841 15 D CB -0.230 40.573 40.800 0.006 0.000 0.953 15 D HN 0.547 nan 8.370 nan 0.000 0.478 16 E N 0.849 121.070 120.200 0.036 0.000 2.058 16 E HA -0.195 4.155 4.350 0.000 0.000 0.194 16 E C 1.719 178.384 176.600 0.107 0.000 0.997 16 E CA 0.889 57.318 56.400 0.049 0.000 0.801 16 E CB 0.003 29.712 29.700 0.015 0.000 0.746 16 E HN 0.208 nan 8.360 nan 0.000 0.450 17 N N 0.459 119.233 118.700 0.123 0.000 2.120 17 N HA -0.163 4.577 4.740 0.000 0.000 0.188 17 N C 1.803 177.504 175.510 0.317 0.000 1.024 17 N CA 1.250 54.448 53.050 0.248 0.000 0.852 17 N CB -0.322 38.278 38.487 0.188 0.000 1.003 17 N HN 0.204 nan 8.380 nan 0.000 0.424 18 N N 1.062 119.867 118.700 0.175 0.000 2.084 18 N HA -0.087 4.653 4.740 0.000 0.000 0.190 18 N C 1.680 177.275 175.510 0.141 0.000 1.030 18 N CA 1.500 54.636 53.050 0.143 0.000 0.849 18 N CB -0.148 38.383 38.487 0.073 0.000 1.012 18 N HN 0.176 nan 8.380 nan 0.000 0.423 19 A N -0.638 122.251 122.820 0.115 0.000 1.902 19 A HA -0.179 4.141 4.320 0.000 0.000 0.217 19 A C 2.164 179.799 177.584 0.085 0.000 1.181 19 A CA 1.431 53.518 52.037 0.082 0.000 0.623 19 A CB -1.218 17.821 19.000 0.066 0.000 0.818 19 A HN 0.606 nan 8.150 nan 0.000 0.443 20 Y N -1.057 119.247 120.300 0.006 0.000 2.145 20 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 20 Y C 2.086 177.895 175.900 -0.150 0.000 1.145 20 Y CA 2.035 60.077 58.100 -0.098 0.000 1.148 20 Y CB -0.427 37.927 38.460 -0.176 0.000 0.981 20 Y HN 0.368 nan 8.280 nan 0.000 0.507 21 Y N -0.623 119.673 120.300 -0.007 0.000 2.457 21 Y HA 0.101 4.651 4.550 0.001 0.000 0.292 21 Y C 2.411 178.252 175.900 -0.099 0.000 1.125 21 Y CA 0.638 58.685 58.100 -0.088 0.000 1.254 21 Y CB -0.504 37.987 38.460 0.051 0.000 1.012 21 Y HN 0.212 nan 8.280 nan 0.000 0.555 22 A N 0.197 123.057 122.820 0.067 0.000 2.239 22 A HA -0.007 4.313 4.320 0.000 0.000 0.209 22 A C 1.339 178.900 177.584 -0.039 0.000 1.171 22 A CA 0.356 52.406 52.037 0.021 0.000 0.768 22 A CB -0.453 18.565 19.000 0.029 0.000 0.790 22 A HN 0.346 nan 8.150 nan 0.000 0.478 23 R N 0.000 120.431 120.500 -0.116 0.000 2.786 23 R HA 0.000 4.340 4.340 0.000 0.000 0.208 23 R CA 0.000 56.013 56.100 -0.144 0.000 0.921 23 R CB 0.000 30.202 30.300 -0.164 0.000 0.687 23 R HN 0.000 nan 8.270 nan 0.000 0.535