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 2a1c_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMRLSKFFRD FILQRKK 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 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 1 E C 0.000 176.587 176.600 -0.022 0.000 1.382 1 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 M N 0.942 120.531 119.600 -0.019 0.000 2.572 2 M HA 0.312 4.773 4.480 -0.033 0.000 0.299 2 M C -1.577 174.711 176.300 -0.021 0.000 1.205 2 M CA 0.221 55.508 55.300 -0.022 0.000 0.876 2 M CB 1.673 34.267 32.600 -0.010 0.000 1.728 2 M HN 0.037 8.318 8.290 -0.015 0.000 0.458 3 R N -0.123 120.362 120.500 -0.025 0.000 4.109 3 R HA 0.198 4.529 4.340 -0.015 0.000 0.101 3 R C -1.242 175.053 176.300 -0.008 0.000 0.690 3 R CA 0.166 56.252 56.100 -0.023 0.000 1.473 3 R CB 1.457 31.733 30.300 -0.039 0.000 1.608 3 R HN 0.127 8.376 8.270 -0.034 0.000 0.431 4 L N 2.010 123.219 121.223 -0.024 0.000 2.276 4 L HA 0.351 4.752 4.340 0.102 0.000 0.286 4 L C -0.989 175.898 176.870 0.028 0.000 1.024 4 L CA -0.493 54.367 54.840 0.034 0.000 0.826 4 L CB 0.298 42.368 42.059 0.019 0.000 1.211 4 L HN -0.021 8.171 8.230 -0.063 0.000 0.422 5 S N 3.741 119.540 115.700 0.164 0.000 3.897 5 S HA -0.047 4.525 4.470 0.171 0.000 0.214 5 S C 1.181 175.918 174.600 0.229 0.000 1.102 5 S CA 1.209 59.508 58.200 0.165 0.000 1.116 5 S CB 0.628 63.870 63.200 0.070 0.000 1.288 5 S HN 0.319 8.760 8.310 0.218 0.000 0.458 6 K N 3.462 123.977 120.400 0.192 0.000 2.025 6 K HA -0.188 4.212 4.320 0.132 0.000 0.207 6 K C 1.891 178.622 176.600 0.219 0.000 1.049 6 K CA 2.395 58.783 56.287 0.169 0.000 0.933 6 K CB -0.485 32.093 32.500 0.130 0.000 0.714 6 K HN 0.173 8.520 8.250 0.162 0.000 0.438 7 F N -0.390 119.636 119.950 0.125 0.000 2.234 7 F HA -0.204 4.382 4.527 0.097 0.000 0.296 7 F C 1.512 177.424 175.800 0.187 0.000 1.089 7 F CA 2.094 60.170 58.000 0.126 0.000 1.343 7 F CB -0.113 38.946 39.000 0.099 0.000 1.040 7 F HN -0.397 8.150 8.300 0.411 0.000 0.498 8 F N -0.199 120.005 119.950 0.423 0.000 2.095 8 F HA -0.436 4.375 4.527 0.474 0.000 0.298 8 F C 1.481 177.391 175.800 0.183 0.000 1.104 8 F CA 3.910 62.109 58.000 0.331 0.000 1.232 8 F CB 0.019 39.151 39.000 0.221 0.000 0.987 8 F HN -0.402 8.293 8.300 0.658 0.000 0.475 9 R N -2.592 118.069 120.500 0.270 0.000 2.236 9 R HA -0.258 4.100 4.340 0.030 0.000 0.208 9 R C 2.417 178.717 176.300 -0.001 0.000 1.036 9 R CA 3.093 59.254 56.100 0.102 0.000 1.001 9 R CB -0.247 30.137 30.300 0.140 0.000 0.896 9 R HN -0.052 8.328 8.270 0.364 0.109 0.464 10 D N -0.480 119.919 120.400 -0.002 0.000 2.310 10 D HA -0.216 4.398 4.640 -0.044 0.000 0.212 10 D C 0.047 176.294 176.300 -0.088 0.000 0.965 10 D CA 2.625 56.581 54.000 -0.073 0.000 0.879 10 D CB 0.289 41.001 40.800 -0.146 0.000 0.921 10 D HN -0.384 7.867 8.370 0.055 0.152 0.510 11 F N -2.852 116.931 119.950 -0.279 0.000 2.577 11 F HA 0.100 4.491 4.527 -0.227 0.000 0.282 11 F C 1.279 176.939 175.800 -0.234 0.000 0.957 11 F CA 0.500 58.337 58.000 -0.272 0.000 1.168 11 F CB 1.916 40.705 39.000 -0.350 0.000 0.958 11 F HN -0.772 7.344 8.300 -0.034 0.163 0.702 12 I N 1.362 121.674 120.570 -0.429 0.000 2.185 12 I HA -0.461 3.260 4.170 -0.748 0.000 0.246 12 I C 1.243 177.109 176.117 -0.418 0.000 1.088 12 I CA 3.673 64.639 61.300 -0.557 0.000 1.347 12 I CB -0.893 36.759 38.000 -0.579 0.000 1.041 12 I HN 0.734 8.705 8.210 -0.202 0.118 0.415 13 L N -5.891 115.170 121.223 -0.271 0.000 2.197 13 L HA -0.305 3.951 4.340 -0.140 0.000 0.215 13 L C 0.877 177.609 176.870 -0.231 0.000 1.095 13 L CA 1.715 56.444 54.840 -0.185 0.000 0.764 13 L CB -0.391 41.599 42.059 -0.114 0.000 0.897 13 L HN -0.931 7.167 8.230 -0.215 0.003 0.436 14 Q N -1.333 118.252 119.800 -0.358 0.000 2.314 14 Q HA -0.012 4.194 4.340 -0.223 0.000 0.257 14 Q C 0.439 176.206 176.000 -0.388 0.000 0.975 14 Q CA -0.061 55.535 55.803 -0.345 0.000 0.933 14 Q CB 0.426 28.950 28.738 -0.357 0.000 1.195 14 Q HN 0.150 7.958 8.270 -0.473 0.178 0.426 15 R N 4.297 124.656 120.500 -0.235 0.000 2.070 15 R HA -0.290 3.929 4.340 -0.201 0.000 0.233 15 R C 0.565 176.756 176.300 -0.181 0.000 1.137 15 R CA 1.987 57.975 56.100 -0.187 0.000 0.945 15 R CB 0.065 30.297 30.300 -0.113 0.000 0.845 15 R HN 0.287 8.450 8.270 -0.177 0.000 0.430 16 K N 1.510 121.824 120.400 -0.144 0.000 2.580 16 K HA -0.187 4.098 4.320 -0.058 0.000 0.278 16 K C -0.716 175.833 176.600 -0.086 0.000 0.960 16 K CA 0.663 56.898 56.287 -0.088 0.000 0.988 16 K CB -0.105 32.361 32.500 -0.055 0.000 0.887 16 K HN -0.207 7.964 8.250 -0.132 0.000 0.509 17 K N 0.000 120.401 120.400 0.002 0.000 0.000 17 K HA 0.000 4.368 4.320 0.080 0.000 0.000 17 K CA 0.000 56.340 56.287 0.088 0.000 0.000 17 K CB 0.000 32.651 32.500 0.251 0.000 0.000 17 K HN 0.000 8.253 8.250 0.005 0.000 0.000