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 2om1_1_V DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPK 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.015 58.000 0.025 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 V N -1.702 118.353 119.914 0.234 0.000 2.991 2 V HA 0.293 4.413 4.120 0.000 0.000 0.355 2 V C 0.780 176.991 176.094 0.195 0.000 1.384 2 V CA -0.118 62.290 62.300 0.181 0.000 1.171 2 V CB 0.043 31.952 31.823 0.144 0.000 1.190 2 V HN 0.852 nan 8.190 nan 0.000 0.540 3 N N 1.220 120.024 118.700 0.174 0.000 2.104 3 N HA -0.266 4.474 4.740 0.000 0.000 0.190 3 N C 1.683 177.258 175.510 0.109 0.000 1.024 3 N CA 2.087 55.206 53.050 0.116 0.000 0.853 3 N CB 0.079 38.600 38.487 0.058 0.000 1.008 3 N HN 0.718 nan 8.380 nan 0.000 0.424 4 Q N 0.458 120.332 119.800 0.123 0.000 2.079 4 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 4 Q C 2.008 178.097 176.000 0.148 0.000 0.974 4 Q CA 1.364 57.237 55.803 0.117 0.000 0.840 4 Q CB -0.053 28.753 28.738 0.112 0.000 0.898 4 Q HN 0.435 nan 8.270 nan 0.000 0.430 5 H N 0.182 119.307 119.070 0.090 0.000 2.353 5 H HA -0.071 4.485 4.556 0.000 0.000 0.300 5 H C 1.816 177.201 175.328 0.095 0.000 1.090 5 H CA 1.817 57.921 56.048 0.093 0.000 1.327 5 H CB -0.127 29.682 29.762 0.077 0.000 1.383 5 H HN 0.227 nan 8.280 nan 0.000 0.508 6 L N -0.974 120.291 121.223 0.070 0.000 2.156 6 L HA -0.162 4.179 4.340 0.000 0.000 0.208 6 L C 2.909 179.854 176.870 0.125 0.000 1.095 6 L CA 0.882 55.756 54.840 0.057 0.000 0.770 6 L CB -0.721 41.422 42.059 0.139 0.000 0.914 6 L HN 0.473 nan 8.230 nan 0.000 0.439 7 C N 0.990 120.348 119.300 0.097 0.000 2.398 7 C HA -0.190 4.271 4.460 0.000 0.000 0.276 7 C C 2.935 177.974 174.990 0.082 0.000 1.222 7 C CA 1.231 60.302 59.018 0.089 0.000 1.746 7 C CB -1.269 26.504 27.740 0.055 0.000 2.039 7 C HN 0.658 nan 8.230 nan 0.000 0.470 8 G N -0.760 108.060 108.800 0.032 0.000 2.469 8 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 8 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 8 G C 1.936 176.723 174.900 -0.189 0.000 1.150 8 G CA 1.348 46.442 45.100 -0.010 0.000 0.763 8 G HN 0.632 nan 8.290 nan 0.000 0.561 9 S N -0.422 115.163 115.700 -0.192 0.000 2.368 9 S HA -0.143 4.327 4.470 0.000 0.000 0.225 9 S C 2.141 176.601 174.600 -0.233 0.000 1.030 9 S CA 1.433 59.487 58.200 -0.244 0.000 0.999 9 S CB -0.449 62.601 63.200 -0.251 0.000 0.844 9 S HN 0.620 nan 8.310 nan 0.000 0.459 10 H N 0.565 119.569 119.070 -0.110 0.000 2.395 10 H HA 0.074 4.630 4.556 0.000 0.000 0.299 10 H C 2.225 177.499 175.328 -0.089 0.000 1.070 10 H CA 1.324 57.325 56.048 -0.080 0.000 1.356 10 H CB -0.287 29.446 29.762 -0.050 0.000 1.401 10 H HN 0.358 nan 8.280 nan 0.000 0.524 11 L N 0.911 122.149 121.223 0.025 0.000 2.012 11 L HA -0.182 4.158 4.340 0.000 0.000 0.210 11 L C 2.879 179.667 176.870 -0.136 0.000 1.073 11 L CA 1.392 56.219 54.840 -0.022 0.000 0.748 11 L CB -0.462 41.634 42.059 0.062 0.000 0.891 11 L HN 0.183 nan 8.230 nan 0.000 0.431 12 V N -2.785 116.980 119.914 -0.249 0.000 2.515 12 V HA -0.235 3.886 4.120 0.000 0.000 0.250 12 V C 2.262 178.272 176.094 -0.140 0.000 1.058 12 V CA 1.914 64.063 62.300 -0.252 0.000 1.064 12 V CB -0.707 30.956 31.823 -0.266 0.000 0.675 12 V HN 0.572 nan 8.190 nan 0.000 0.461 13 E N 1.421 121.556 120.200 -0.107 0.000 2.077 13 E HA -0.197 4.153 4.350 0.000 0.000 0.193 13 E C 2.177 178.774 176.600 -0.005 0.000 0.989 13 E CA 1.619 57.996 56.400 -0.038 0.000 0.800 13 E CB -0.280 29.375 29.700 -0.074 0.000 0.746 13 E HN 0.684 nan 8.360 nan 0.000 0.452 14 A N 1.381 124.172 122.820 -0.049 0.000 1.902 14 A HA -0.116 4.204 4.320 0.000 0.000 0.217 14 A C 2.307 179.811 177.584 -0.133 0.000 1.181 14 A CA 1.071 53.075 52.037 -0.055 0.000 0.623 14 A CB -0.639 18.338 19.000 -0.038 0.000 0.818 14 A HN 0.309 nan 8.150 nan 0.000 0.443 15 L N -2.172 118.879 121.223 -0.286 0.000 2.046 15 L HA -0.202 4.138 4.340 0.000 0.000 0.208 15 L C 2.580 179.152 176.870 -0.496 0.000 1.077 15 L CA 1.760 56.261 54.840 -0.566 0.000 0.747 15 L CB -0.656 40.698 42.059 -1.175 0.000 0.896 15 L HN 0.584 nan 8.230 nan 0.000 0.432 16 Y N 0.521 120.591 120.300 -0.384 0.000 2.165 16 Y HA -0.307 4.243 4.550 0.000 0.000 0.286 16 Y C 2.355 178.250 175.900 -0.007 0.000 1.155 16 Y CA 1.746 59.849 58.100 0.006 0.000 1.164 16 Y CB -0.095 38.417 38.460 0.087 0.000 0.978 16 Y HN 0.065 nan 8.280 nan 0.000 0.513 17 L N -0.857 120.358 121.223 -0.013 0.000 2.027 17 L HA -0.086 4.254 4.340 0.000 0.000 0.206 17 L C 2.389 179.195 176.870 -0.107 0.000 1.074 17 L CA 1.760 56.564 54.840 -0.062 0.000 0.745 17 L CB -0.985 41.079 42.059 0.007 0.000 0.898 17 L HN 0.190 nan 8.230 nan 0.000 0.433 18 V N -1.393 118.463 119.914 -0.098 0.000 2.649 18 V HA -0.201 3.919 4.120 0.000 0.000 0.248 18 V C 2.203 178.257 176.094 -0.068 0.000 1.054 18 V CA 1.616 63.870 62.300 -0.076 0.000 1.073 18 V CB 0.081 31.866 31.823 -0.064 0.000 0.699 18 V HN 0.705 nan 8.190 nan 0.000 0.463 19 C N 0.391 119.647 119.300 -0.074 0.000 2.495 19 C HA 0.394 4.854 4.460 0.000 0.000 0.275 19 C C 2.083 177.060 174.990 -0.022 0.000 1.392 19 C CA 0.093 59.109 59.018 -0.003 0.000 1.766 19 C CB -1.364 26.442 27.740 0.111 0.000 1.933 19 C HN 0.820 nan 8.230 nan 0.000 0.519 20 G N 1.409 110.147 108.800 -0.104 0.000 2.685 20 G HA2 -0.398 3.562 3.960 0.000 0.000 0.329 20 G HA3 -0.398 3.562 3.960 0.000 0.000 0.329 20 G C 0.748 175.581 174.900 -0.112 0.000 1.271 20 G CA 0.780 45.791 45.100 -0.148 0.000 1.003 20 G HN 0.586 nan 8.290 nan 0.000 0.549 21 E N 1.400 121.561 120.200 -0.065 0.000 2.370 21 E HA 0.192 4.542 4.350 0.000 0.000 0.194 21 E C 2.065 178.657 176.600 -0.012 0.000 1.057 21 E CA -0.058 56.319 56.400 -0.039 0.000 1.011 21 E CB -0.051 29.630 29.700 -0.032 0.000 1.132 21 E HN 0.607 nan 8.360 nan 0.000 0.450 22 R N -0.066 120.439 120.500 0.008 0.000 2.173 22 R HA 0.138 4.478 4.340 0.000 0.000 0.208 22 R C 1.277 177.602 176.300 0.042 0.000 1.035 22 R CA 0.569 56.689 56.100 0.033 0.000 1.004 22 R CB -0.003 30.329 30.300 0.054 0.000 0.917 22 R HN 0.279 nan 8.270 nan 0.000 0.462 23 G N 1.248 110.095 108.800 0.079 0.000 2.682 23 G HA2 -0.294 3.666 3.960 0.000 0.000 0.256 23 G HA3 -0.294 3.666 3.960 0.000 0.000 0.256 23 G C -0.219 174.818 174.900 0.230 0.000 1.333 23 G CA 0.294 45.449 45.100 0.091 0.000 0.904 23 G HN 0.390 nan 8.290 nan 0.000 0.569 24 F N -4.309 115.625 119.950 -0.026 0.000 2.799 24 F HA 0.701 5.228 4.527 -0.000 0.000 0.316 24 F C -1.089 174.706 175.800 -0.007 0.000 1.155 24 F CA -2.107 55.922 58.000 0.049 0.000 0.916 24 F CB 0.500 39.559 39.000 0.098 0.000 1.294 24 F HN 0.535 nan 8.300 nan 0.000 0.447 25 F N 1.903 121.987 119.950 0.224 0.000 2.421 25 F HA 0.497 5.024 4.527 0.000 0.000 0.337 25 F C -0.723 175.296 175.800 0.366 0.000 1.105 25 F CA -0.722 57.371 58.000 0.155 0.000 1.049 25 F CB 1.460 40.515 39.000 0.092 0.000 1.139 25 F HN 0.593 nan 8.300 nan 0.000 0.479 26 Y N 2.646 123.172 120.300 0.377 0.000 2.334 26 Y HA 0.443 4.993 4.550 0.001 0.000 0.336 26 Y C -0.213 175.822 175.900 0.225 0.000 0.960 26 Y CA -0.952 57.343 58.100 0.325 0.000 1.164 26 Y CB 1.309 39.966 38.460 0.329 0.000 1.155 26 Y HN 0.565 nan 8.280 nan 0.000 0.478 27 T N 5.791 120.136 114.554 -0.349 0.000 3.064 27 T HA 0.322 4.672 4.350 0.000 0.000 0.367 27 T C -2.094 172.335 174.700 -0.452 0.000 1.202 27 T CA -1.778 60.164 62.100 -0.264 0.000 1.133 27 T CB 1.159 69.972 68.868 -0.092 0.000 1.074 27 T HN 0.561 nan 8.240 nan 0.000 0.519 28 P HA 0.024 nan 4.420 nan 0.000 0.225 28 P C 0.118 177.338 177.300 -0.134 0.000 1.148 28 P CA 0.785 63.672 63.100 -0.356 0.000 0.779 28 P CB 0.227 31.882 31.700 -0.075 0.000 0.780 29 K N 0.000 120.340 120.400 -0.099 0.000 0.000 29 K HA 0.000 4.320 4.320 0.000 0.000 0.000 29 K CA 0.000 56.256 56.287 -0.051 0.000 0.000 29 K CB 0.000 32.489 32.500 -0.017 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000