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 2jv1_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 F HA 0.000 4.518 4.527 -0.015 0.000 0.279 1 F C 0.000 175.790 175.800 -0.016 0.000 0.967 1 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 1 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 2 V N 0.854 120.949 119.914 0.302 0.000 3.113 2 V HA 0.633 4.808 4.120 0.092 0.000 0.316 2 V C -2.201 174.018 176.094 0.209 0.000 1.125 2 V CA -1.082 61.318 62.300 0.168 0.000 1.026 2 V CB 2.462 34.330 31.823 0.075 0.000 1.080 2 V HN 0.971 9.365 8.190 0.341 0.000 0.444 3 N N 0.888 119.654 118.700 0.109 0.000 2.277 3 N HA 0.390 5.164 4.740 0.056 0.000 0.286 3 N C -1.686 173.829 175.510 0.009 0.000 1.140 3 N CA -0.548 52.540 53.050 0.063 0.000 0.799 3 N CB 3.540 42.072 38.487 0.076 0.000 1.596 3 N HN 0.477 8.899 8.380 0.070 0.000 0.473 4 Q N 0.059 119.844 119.800 -0.025 0.000 2.590 4 Q HA 0.142 4.475 4.340 -0.012 0.000 0.295 4 Q C -1.405 174.548 176.000 -0.078 0.000 0.973 4 Q CA -0.520 55.269 55.803 -0.023 0.000 0.768 4 Q CB 2.617 31.363 28.738 0.013 0.000 1.479 4 Q HN 0.350 8.600 8.270 -0.033 0.000 0.419 5 H N 1.110 120.176 119.070 -0.006 0.000 2.690 5 H HA 0.307 4.860 4.556 -0.006 0.000 0.314 5 H C -0.683 174.638 175.328 -0.012 0.000 1.069 5 H CA -0.009 56.034 56.048 -0.009 0.000 1.436 5 H CB 0.549 30.305 29.762 -0.011 0.000 1.462 5 H HN 0.129 8.502 8.280 0.155 0.000 0.511 6 L N 3.450 124.737 121.223 0.107 0.000 2.470 6 L HA 0.206 4.592 4.340 0.076 0.000 0.268 6 L C -1.520 175.383 176.870 0.055 0.000 0.964 6 L CA -0.316 54.563 54.840 0.065 0.000 0.839 6 L CB 2.039 44.111 42.059 0.021 0.000 1.276 6 L HN 0.163 8.453 8.230 0.099 0.000 0.403 7 C N 2.250 121.597 119.300 0.078 0.000 2.626 7 C HA 0.356 4.813 4.460 -0.006 0.000 0.310 7 C C 1.013 175.990 174.990 -0.022 0.000 1.191 7 C CA -0.497 58.542 59.018 0.034 0.000 1.517 7 C CB 2.343 30.119 27.740 0.061 0.000 2.102 7 C HN 0.811 9.126 8.230 0.143 0.000 0.479 8 G N 4.240 112.970 108.800 -0.117 0.000 2.629 8 G HA2 -0.486 3.341 3.960 -0.223 0.000 0.313 8 G HA3 -0.486 3.371 3.960 -0.172 0.000 0.313 8 G C 0.283 175.023 174.900 -0.267 0.000 1.217 8 G CA 1.907 46.889 45.100 -0.197 0.000 0.994 8 G HN 0.203 8.427 8.290 -0.109 0.000 0.549 9 S N 4.419 119.915 115.700 -0.341 0.000 2.399 9 S HA -0.297 4.023 4.470 -0.251 0.000 0.231 9 S C 2.302 176.707 174.600 -0.325 0.000 1.022 9 S CA 3.390 61.378 58.200 -0.355 0.000 0.983 9 S CB -0.017 62.940 63.200 -0.406 0.000 0.803 9 S HN 0.325 8.420 8.310 -0.358 0.000 0.480 10 H N 0.877 119.902 119.070 -0.076 0.000 2.395 10 H HA -0.155 4.372 4.556 -0.049 0.000 0.299 10 H C 1.976 177.253 175.328 -0.086 0.000 1.070 10 H CA 2.814 58.824 56.048 -0.062 0.000 1.356 10 H CB -0.152 29.584 29.762 -0.042 0.000 1.401 10 H HN -0.358 7.516 8.280 -0.644 0.019 0.524 11 L N -0.210 120.995 121.223 -0.030 0.000 2.017 11 L HA -0.312 3.988 4.340 -0.066 0.000 0.208 11 L C 1.271 178.025 176.870 -0.194 0.000 1.073 11 L CA 2.828 57.605 54.840 -0.105 0.000 0.745 11 L CB -0.480 41.498 42.059 -0.135 0.000 0.894 11 L HN -0.635 7.449 8.230 -0.049 0.116 0.432 12 V N -1.001 118.761 119.914 -0.254 0.000 2.407 12 V HA -0.570 3.290 4.120 -0.433 0.000 0.248 12 V C 1.893 177.835 176.094 -0.254 0.000 1.055 12 V CA 5.117 67.230 62.300 -0.312 0.000 1.049 12 V CB -0.426 31.258 31.823 -0.231 0.000 0.662 12 V HN 0.149 8.186 8.190 -0.255 0.000 0.455 13 E N 0.032 120.164 120.200 -0.114 0.000 2.047 13 E HA -0.396 3.995 4.350 0.067 0.000 0.191 13 E C 1.970 178.563 176.600 -0.013 0.000 0.987 13 E CA 3.345 59.744 56.400 -0.003 0.000 0.799 13 E CB -0.031 29.689 29.700 0.033 0.000 0.752 13 E HN 0.054 8.239 8.360 -0.113 0.106 0.449 14 A N -0.267 122.522 122.820 -0.052 0.000 1.902 14 A HA -0.249 4.049 4.320 -0.037 0.000 0.217 14 A C 2.138 179.650 177.584 -0.120 0.000 1.181 14 A CA 3.067 55.067 52.037 -0.062 0.000 0.623 14 A CB -0.705 18.268 19.000 -0.046 0.000 0.818 14 A HN 0.058 8.180 8.150 -0.047 0.000 0.443 15 L N -0.656 120.442 121.223 -0.208 0.000 1.989 15 L HA -0.374 3.853 4.340 -0.188 0.000 0.211 15 L C 1.344 178.025 176.870 -0.315 0.000 1.071 15 L CA 3.164 57.825 54.840 -0.299 0.000 0.749 15 L CB -0.772 41.009 42.059 -0.462 0.000 0.890 15 L HN 0.049 8.147 8.230 -0.220 0.000 0.431 16 Y N -0.597 119.386 120.300 -0.529 0.000 2.207 16 Y HA -0.407 4.111 4.550 -0.052 0.000 0.287 16 Y C 1.973 177.848 175.900 -0.043 0.000 1.156 16 Y CA 3.075 61.053 58.100 -0.203 0.000 1.182 16 Y CB -0.320 38.097 38.460 -0.072 0.000 0.979 16 Y HN -0.170 7.858 8.280 -0.419 0.000 0.521 17 L N -3.470 117.621 121.223 -0.221 0.000 2.156 17 L HA -0.330 3.791 4.340 -0.365 0.000 0.208 17 L C 1.756 178.519 176.870 -0.178 0.000 1.095 17 L CA 2.677 57.378 54.840 -0.231 0.000 0.770 17 L CB -0.064 41.939 42.059 -0.092 0.000 0.914 17 L HN -0.156 7.954 8.230 -0.078 0.073 0.439 18 V N -1.949 117.886 119.914 -0.132 0.000 2.358 18 V HA -0.371 3.702 4.120 -0.079 0.000 0.246 18 V C 1.114 177.160 176.094 -0.081 0.000 1.047 18 V CA 3.428 65.672 62.300 -0.093 0.000 1.035 18 V CB 0.384 32.159 31.823 -0.081 0.000 0.658 18 V HN -0.271 7.841 8.190 -0.131 0.000 0.452 19 C N -4.081 115.176 119.300 -0.073 0.000 2.485 19 C HA 0.050 4.516 4.460 0.010 0.000 0.277 19 C C 0.376 175.338 174.990 -0.047 0.000 1.376 19 C CA 0.742 59.760 59.018 -0.001 0.000 1.759 19 C CB -0.364 27.462 27.740 0.144 0.000 1.970 19 C HN -0.053 8.123 8.230 -0.090 0.000 0.509 20 G N -0.474 108.205 108.800 -0.201 0.000 2.598 20 G HA2 -0.356 3.328 3.960 -0.459 0.000 0.244 20 G HA3 -0.356 3.521 3.960 -0.139 0.000 0.244 20 G C -0.800 174.024 174.900 -0.127 0.000 1.302 20 G CA 0.155 45.098 45.100 -0.263 0.000 0.903 20 G HN -0.214 7.893 8.290 -0.305 0.000 0.575 21 E N 0.981 121.183 120.200 0.003 0.000 2.401 21 E HA -0.347 4.206 4.350 0.338 0.000 0.199 21 E C 1.197 177.884 176.600 0.145 0.000 1.023 21 E CA 1.461 57.957 56.400 0.161 0.000 0.859 21 E CB -0.362 29.407 29.700 0.115 0.000 0.780 21 E HN 0.332 8.672 8.360 -0.034 0.000 0.523 22 R N -0.993 119.569 120.500 0.102 0.000 2.127 22 R HA -0.219 4.162 4.340 0.068 0.000 0.238 22 R C 0.533 176.905 176.300 0.120 0.000 1.134 22 R CA 0.637 56.792 56.100 0.091 0.000 0.975 22 R CB 0.428 30.770 30.300 0.069 0.000 0.865 22 R HN -0.413 7.832 8.270 0.067 0.065 0.447 23 G N -2.075 106.854 108.800 0.214 0.000 2.728 23 G HA2 -0.343 3.829 3.960 0.353 0.000 0.294 23 G HA3 -0.343 3.636 3.960 0.031 0.000 0.294 23 G C -1.809 173.253 174.900 0.271 0.000 1.342 23 G CA -0.528 44.693 45.100 0.202 0.000 0.866 23 G HN -0.511 7.911 8.290 0.264 0.027 0.534 24 F N -3.978 116.068 119.950 0.160 0.000 2.817 24 F HA 0.236 4.850 4.527 0.146 0.000 0.317 24 F C -2.303 173.638 175.800 0.235 0.000 1.168 24 F CA -0.902 57.201 58.000 0.171 0.000 0.911 24 F CB 1.260 40.361 39.000 0.169 0.000 1.337 24 F HN -0.264 7.709 8.300 -0.545 0.000 0.464 25 F N 1.996 122.106 119.950 0.267 0.000 2.787 25 F HA 0.210 4.779 4.527 0.070 0.000 0.340 25 F C -1.928 173.987 175.800 0.192 0.000 1.232 25 F CA -0.908 57.164 58.000 0.121 0.000 1.051 25 F CB 1.639 40.610 39.000 -0.049 0.000 1.330 25 F HN -0.240 8.369 8.300 0.515 0.000 0.522 26 Y N 3.465 123.577 120.300 -0.313 0.000 2.336 26 Y HA 0.240 4.712 4.550 -0.130 0.000 0.331 26 Y C -0.742 174.822 175.900 -0.561 0.000 1.211 26 Y CA -0.994 56.921 58.100 -0.308 0.000 1.346 26 Y CB 0.583 38.942 38.460 -0.169 0.000 1.271 26 Y HN 0.047 8.157 8.280 -0.283 0.000 0.538 27 T N 1.207 115.697 114.554 -0.108 0.000 2.882 27 T HA 0.174 4.418 4.350 -0.177 0.000 0.287 27 T C -1.287 173.445 174.700 0.053 0.000 0.992 27 T CA -2.572 59.490 62.100 -0.063 0.000 1.076 27 T CB 0.783 69.671 68.868 0.034 0.000 0.961 27 T HN 0.008 8.267 8.240 0.031 0.000 0.490 28 P HA 0.124 4.628 4.420 0.140 0.000 0.293 28 P C -0.228 177.109 177.300 0.060 0.000 1.298 28 P CA -0.785 62.365 63.100 0.083 0.000 0.757 28 P CB 0.897 32.635 31.700 0.064 0.000 1.262 29 K N -1.324 119.106 120.400 0.051 0.000 2.001 29 K HA -0.246 4.095 4.320 0.035 0.000 0.214 29 K C 0.179 176.799 176.600 0.034 0.000 1.050 29 K CA 2.203 58.512 56.287 0.037 0.000 0.934 29 K CB -0.502 32.017 32.500 0.032 0.000 0.718 29 K HN 0.215 8.498 8.250 0.055 0.000 0.443 30 T N 0.000 114.574 114.554 0.034 0.000 3.816 30 T HA 0.000 4.367 4.350 0.028 0.000 0.228 30 T CA 0.000 62.119 62.100 0.031 0.000 1.349 30 T CB 0.000 68.885 68.868 0.029 0.000 0.612 30 T HN 0.000 8.262 8.240 0.036 0.000 0.658