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 2om0_1_f 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 0.000 175.820 175.800 0.033 0.000 0.967 1 F CA 0.000 58.014 58.000 0.023 0.000 1.383 1 F CB 0.000 39.013 39.000 0.022 0.000 1.145 2 V N 2.199 121.758 119.914 -0.592 0.000 3.387 2 V HA 0.048 4.167 4.120 -0.003 0.000 0.353 2 V C 1.053 176.999 176.094 -0.247 0.000 1.193 2 V CA 1.041 63.124 62.300 -0.362 0.000 1.379 2 V CB -1.376 30.219 31.823 -0.380 0.000 1.157 2 V HN 0.779 nan 8.190 nan 0.000 0.431 3 N N 0.268 118.930 118.700 -0.063 0.000 2.331 3 N HA -0.163 4.575 4.740 -0.003 0.000 0.180 3 N C 1.611 177.176 175.510 0.092 0.000 1.019 3 N CA 1.307 54.428 53.050 0.118 0.000 0.881 3 N CB -0.423 38.278 38.487 0.357 0.000 0.972 3 N HN 0.637 nan 8.380 nan 0.000 0.435 4 Q N -0.655 119.192 119.800 0.078 0.000 2.119 4 Q HA -0.184 4.154 4.340 -0.003 0.000 0.201 4 Q C 1.583 177.636 176.000 0.088 0.000 0.972 4 Q CA 1.405 57.256 55.803 0.080 0.000 0.847 4 Q CB -0.257 28.525 28.738 0.074 0.000 0.903 4 Q HN 0.633 nan 8.270 nan 0.000 0.433 5 H N 0.812 119.883 119.070 0.001 0.000 2.353 5 H HA -0.063 4.491 4.556 -0.003 0.000 0.300 5 H C 1.841 177.175 175.328 0.009 0.000 1.090 5 H CA 1.441 57.488 56.048 -0.001 0.000 1.327 5 H CB -0.046 29.690 29.762 -0.044 0.000 1.383 5 H HN 0.095 nan 8.280 nan 0.000 0.508 6 L N -0.931 120.289 121.223 -0.005 0.000 2.056 6 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 6 L C 2.948 179.880 176.870 0.104 0.000 1.078 6 L CA 1.095 55.951 54.840 0.026 0.000 0.749 6 L CB -0.789 41.331 42.059 0.101 0.000 0.901 6 L HN 0.481 nan 8.230 nan 0.000 0.433 7 C N 0.827 120.180 119.300 0.088 0.000 2.413 7 C HA -0.140 4.318 4.460 -0.003 0.000 0.276 7 C C 2.922 177.952 174.990 0.066 0.000 1.236 7 C CA 1.141 60.215 59.018 0.093 0.000 1.735 7 C CB -1.274 26.504 27.740 0.064 0.000 2.031 7 C HN 0.649 nan 8.230 nan 0.000 0.474 8 G N -0.772 108.035 108.800 0.011 0.000 2.450 8 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.220 8 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.220 8 G C 1.924 176.712 174.900 -0.187 0.000 1.130 8 G CA 1.260 46.349 45.100 -0.018 0.000 0.760 8 G HN 0.630 nan 8.290 nan 0.000 0.557 9 S N -0.353 115.219 115.700 -0.214 0.000 2.382 9 S HA -0.139 4.329 4.470 -0.003 0.000 0.228 9 S C 2.135 176.563 174.600 -0.286 0.000 1.027 9 S CA 1.325 59.354 58.200 -0.286 0.000 0.991 9 S CB -0.449 62.563 63.200 -0.313 0.000 0.823 9 S HN 0.598 nan 8.310 nan 0.000 0.469 10 H N 0.674 119.672 119.070 -0.120 0.000 2.395 10 H HA 0.086 4.641 4.556 -0.003 0.000 0.299 10 H C 2.221 177.486 175.328 -0.104 0.000 1.070 10 H CA 1.342 57.338 56.048 -0.087 0.000 1.356 10 H CB -0.338 29.393 29.762 -0.052 0.000 1.401 10 H HN 0.361 nan 8.280 nan 0.000 0.524 11 L N 0.891 122.114 121.223 -0.000 0.000 2.013 11 L HA -0.187 4.151 4.340 -0.003 0.000 0.212 11 L C 2.860 179.614 176.870 -0.194 0.000 1.073 11 L CA 1.453 56.255 54.840 -0.065 0.000 0.753 11 L CB -0.447 41.606 42.059 -0.010 0.000 0.890 11 L HN 0.182 nan 8.230 nan 0.000 0.432 12 V N -2.483 117.249 119.914 -0.302 0.000 2.515 12 V HA -0.251 3.867 4.120 -0.003 0.000 0.250 12 V C 2.235 178.207 176.094 -0.203 0.000 1.058 12 V CA 1.956 64.049 62.300 -0.346 0.000 1.064 12 V CB -0.752 30.878 31.823 -0.322 0.000 0.675 12 V HN 0.606 nan 8.190 nan 0.000 0.461 13 E N 1.467 121.588 120.200 -0.132 0.000 2.072 13 E HA -0.152 4.196 4.350 -0.003 0.000 0.191 13 E C 2.130 178.733 176.600 0.006 0.000 0.985 13 E CA 1.544 57.921 56.400 -0.039 0.000 0.801 13 E CB -0.407 29.251 29.700 -0.071 0.000 0.750 13 E HN 0.678 nan 8.360 nan 0.000 0.452 14 A N 0.977 123.766 122.820 -0.052 0.000 1.929 14 A HA -0.048 4.271 4.320 -0.003 0.000 0.216 14 A C 2.203 179.714 177.584 -0.122 0.000 1.176 14 A CA 0.808 52.815 52.037 -0.050 0.000 0.628 14 A CB -0.522 18.454 19.000 -0.040 0.000 0.816 14 A HN 0.317 nan 8.150 nan 0.000 0.444 15 L N -2.026 119.032 121.223 -0.275 0.000 2.017 15 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 15 L C 2.566 179.191 176.870 -0.409 0.000 1.073 15 L CA 1.880 56.410 54.840 -0.517 0.000 0.745 15 L CB -0.700 40.683 42.059 -1.127 0.000 0.894 15 L HN 0.576 nan 8.230 nan 0.000 0.432 16 Y N 0.552 120.633 120.300 -0.365 0.000 2.114 16 Y HA -0.338 4.210 4.550 -0.004 0.000 0.282 16 Y C 2.387 178.314 175.900 0.045 0.000 1.165 16 Y CA 1.946 60.098 58.100 0.086 0.000 1.148 16 Y CB -0.265 38.270 38.460 0.126 0.000 0.972 16 Y HN 0.064 nan 8.280 nan 0.000 0.504 17 L N -0.707 120.504 121.223 -0.021 0.000 2.017 17 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 17 L C 2.428 179.232 176.870 -0.111 0.000 1.073 17 L CA 1.896 56.686 54.840 -0.082 0.000 0.745 17 L CB -0.997 41.069 42.059 0.012 0.000 0.894 17 L HN 0.238 nan 8.230 nan 0.000 0.432 18 V N -1.508 118.356 119.914 -0.084 0.000 2.649 18 V HA -0.189 3.930 4.120 -0.003 0.000 0.248 18 V C 2.247 178.312 176.094 -0.048 0.000 1.054 18 V CA 1.554 63.819 62.300 -0.060 0.000 1.073 18 V CB 0.103 31.898 31.823 -0.046 0.000 0.699 18 V HN 0.695 nan 8.190 nan 0.000 0.463 19 C N 0.580 119.856 119.300 -0.039 0.000 2.464 19 C HA 0.343 4.801 4.460 -0.003 0.000 0.278 19 C C 2.086 177.072 174.990 -0.007 0.000 1.375 19 C CA 0.144 59.180 59.018 0.031 0.000 1.761 19 C CB -1.568 26.279 27.740 0.179 0.000 1.944 19 C HN 0.821 nan 8.230 nan 0.000 0.509 20 G N 0.851 109.590 108.800 -0.102 0.000 2.661 20 G HA2 -0.405 3.554 3.960 -0.003 0.000 0.327 20 G HA3 -0.405 3.554 3.960 -0.003 0.000 0.327 20 G C 0.782 175.636 174.900 -0.076 0.000 1.320 20 G CA 0.935 45.947 45.100 -0.146 0.000 0.997 20 G HN 0.489 nan 8.290 nan 0.000 0.543 21 E N 0.606 120.778 120.200 -0.047 0.000 2.333 21 E HA -0.096 4.253 4.350 -0.003 0.000 0.198 21 E C 2.792 179.393 176.600 0.001 0.000 1.007 21 E CA 0.909 57.297 56.400 -0.020 0.000 0.845 21 E CB -0.067 29.624 29.700 -0.014 0.000 0.766 21 E HN 0.522 nan 8.360 nan 0.000 0.507 22 R N -0.037 120.472 120.500 0.014 0.000 2.096 22 R HA -0.028 4.310 4.340 -0.003 0.000 0.235 22 R C 1.381 177.710 176.300 0.049 0.000 1.127 22 R CA 0.597 56.718 56.100 0.035 0.000 0.968 22 R CB -0.532 29.798 30.300 0.051 0.000 0.861 22 R HN 0.170 nan 8.270 nan 0.000 0.440 23 G N 0.688 109.538 108.800 0.084 0.000 2.750 23 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.228 23 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.228 23 G C -0.301 174.721 174.900 0.204 0.000 1.367 23 G CA -0.036 45.112 45.100 0.080 0.000 0.871 23 G HN 0.397 nan 8.290 nan 0.000 0.560 24 F N -3.591 116.426 119.950 0.111 0.000 2.741 24 F HA 0.780 5.306 4.527 -0.001 0.000 0.313 24 F C -1.161 174.786 175.800 0.246 0.000 1.153 24 F CA -2.009 56.088 58.000 0.162 0.000 0.931 24 F CB 1.231 40.325 39.000 0.157 0.000 1.335 24 F HN 0.805 nan 8.300 nan 0.000 0.460 25 F N 2.980 123.097 119.950 0.278 0.000 2.411 25 F HA 0.472 4.999 4.527 -0.001 0.000 0.352 25 F C -1.531 174.501 175.800 0.386 0.000 1.123 25 F CA -2.261 55.857 58.000 0.196 0.000 1.044 25 F CB 0.938 40.006 39.000 0.114 0.000 1.135 25 F HN 0.564 nan 8.300 nan 0.000 0.461 26 Y N 5.460 126.109 120.300 0.581 0.000 2.385 26 Y HA 0.406 4.954 4.550 -0.003 0.000 0.341 26 Y C -0.268 175.679 175.900 0.078 0.000 0.965 26 Y CA -0.670 57.606 58.100 0.293 0.000 1.180 26 Y CB 0.833 39.508 38.460 0.358 0.000 1.139 26 Y HN 0.617 nan 8.280 nan 0.000 0.502 27 T N 7.064 121.193 114.554 -0.708 0.000 2.991 27 T HA 0.501 4.849 4.350 -0.003 0.000 0.347 27 T C -2.622 171.684 174.700 -0.656 0.000 1.122 27 T CA -1.758 59.947 62.100 -0.658 0.000 1.062 27 T CB 0.678 69.042 68.868 -0.841 0.000 1.043 27 T HN 0.484 nan 8.240 nan 0.000 0.491 28 P HA 0.480 nan 4.420 nan 0.000 0.273 28 P C -0.435 176.739 177.300 -0.209 0.000 1.250 28 P CA -0.195 62.671 63.100 -0.390 0.000 0.793 28 P CB 0.526 32.095 31.700 -0.218 0.000 1.011 29 K N 0.000 120.323 120.400 -0.129 0.000 0.000 29 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 29 K CA 0.000 56.236 56.287 -0.085 0.000 0.000 29 K CB 0.000 32.461 32.500 -0.065 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000