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 1ev3_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTP 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 0.000 175.853 175.800 0.088 0.000 0.967 1 F CA 0.000 58.035 58.000 0.059 0.000 1.383 1 F CB 0.000 39.027 39.000 0.046 0.000 1.145 2 V N 1.108 121.067 119.914 0.074 0.000 2.295 2 V HA -0.224 3.858 4.120 -0.064 0.000 0.246 2 V C 2.291 178.460 176.094 0.125 0.000 1.049 2 V CA 2.518 64.878 62.300 0.101 0.000 1.024 2 V CB -0.650 31.211 31.823 0.063 0.000 0.648 2 V HN 0.708 nan 8.190 nan 0.000 0.447 3 N N 0.139 118.889 118.700 0.083 0.000 2.094 3 N HA -0.227 4.474 4.740 -0.064 0.000 0.191 3 N C 1.974 177.530 175.510 0.078 0.000 1.023 3 N CA 1.880 54.972 53.050 0.070 0.000 0.857 3 N CB -0.178 38.337 38.487 0.047 0.000 1.013 3 N HN 0.600 nan 8.380 nan 0.000 0.426 4 Q N -1.232 118.621 119.800 0.088 0.000 2.123 4 Q HA -0.159 4.143 4.340 -0.064 0.000 0.199 4 Q C 1.799 177.860 176.000 0.103 0.000 0.966 4 Q CA 1.143 57.000 55.803 0.090 0.000 0.845 4 Q CB -0.210 28.583 28.738 0.091 0.000 0.907 4 Q HN 0.599 nan 8.270 nan 0.000 0.439 5 H N 1.036 120.143 119.070 0.062 0.000 2.353 5 H HA -0.081 4.439 4.556 -0.061 0.000 0.300 5 H C 1.849 177.208 175.328 0.052 0.000 1.090 5 H CA 1.497 57.579 56.048 0.058 0.000 1.327 5 H CB -0.140 29.647 29.762 0.042 0.000 1.383 5 H HN 0.097 nan 8.280 nan 0.000 0.508 6 L N -0.760 120.461 121.223 -0.004 0.000 2.017 6 L HA -0.216 4.086 4.340 -0.064 0.000 0.208 6 L C 2.990 179.892 176.870 0.054 0.000 1.073 6 L CA 1.251 56.096 54.840 0.008 0.000 0.745 6 L CB -0.924 41.197 42.059 0.104 0.000 0.894 6 L HN 0.494 nan 8.230 nan 0.000 0.432 7 C N 0.794 120.124 119.300 0.051 0.000 2.432 7 C HA -0.108 4.314 4.460 -0.064 0.000 0.277 7 C C 2.945 177.954 174.990 0.031 0.000 1.249 7 C CA 1.021 60.078 59.018 0.066 0.000 1.725 7 C CB -1.265 26.505 27.740 0.049 0.000 2.028 7 C HN 0.643 nan 8.230 nan 0.000 0.477 8 G N -0.609 108.179 108.800 -0.019 0.000 2.440 8 G HA2 -0.266 3.656 3.960 -0.064 0.000 0.218 8 G HA3 -0.266 3.656 3.960 -0.064 0.000 0.218 8 G C 1.938 176.679 174.900 -0.264 0.000 1.154 8 G CA 1.321 46.379 45.100 -0.070 0.000 0.767 8 G HN 0.627 nan 8.290 nan 0.000 0.552 9 S N -0.291 115.219 115.700 -0.317 0.000 2.370 9 S HA -0.178 4.254 4.470 -0.064 0.000 0.226 9 S C 2.169 176.553 174.600 -0.359 0.000 1.033 9 S CA 1.551 59.522 58.200 -0.380 0.000 1.011 9 S CB -0.482 62.459 63.200 -0.432 0.000 0.852 9 S HN 0.593 nan 8.310 nan 0.000 0.457 10 H N 0.658 119.637 119.070 -0.152 0.000 2.428 10 H HA 0.083 4.623 4.556 -0.026 0.000 0.296 10 H C 2.217 177.475 175.328 -0.116 0.000 1.062 10 H CA 1.347 57.331 56.048 -0.107 0.000 1.350 10 H CB -0.312 29.406 29.762 -0.073 0.000 1.403 10 H HN 0.373 nan 8.280 nan 0.000 0.533 11 L N 0.727 121.929 121.223 -0.035 0.000 1.989 11 L HA -0.176 4.126 4.340 -0.064 0.000 0.211 11 L C 2.858 179.610 176.870 -0.195 0.000 1.071 11 L CA 1.404 56.198 54.840 -0.077 0.000 0.749 11 L CB -0.509 41.539 42.059 -0.019 0.000 0.890 11 L HN 0.164 nan 8.230 nan 0.000 0.431 12 V N -2.674 117.051 119.914 -0.316 0.000 2.407 12 V HA -0.227 3.855 4.120 -0.064 0.000 0.248 12 V C 2.347 178.329 176.094 -0.187 0.000 1.055 12 V CA 1.935 64.037 62.300 -0.329 0.000 1.049 12 V CB -0.693 30.931 31.823 -0.331 0.000 0.662 12 V HN 0.390 nan 8.190 nan 0.000 0.455 13 E N 1.756 121.876 120.200 -0.134 0.000 2.072 13 E HA -0.076 4.236 4.350 -0.064 0.000 0.191 13 E C 2.129 178.734 176.600 0.007 0.000 0.985 13 E CA 1.898 58.276 56.400 -0.037 0.000 0.801 13 E CB -0.729 28.932 29.700 -0.065 0.000 0.750 13 E HN 0.667 nan 8.360 nan 0.000 0.452 14 A N 0.430 123.220 122.820 -0.049 0.000 1.933 14 A HA -0.112 4.170 4.320 -0.064 0.000 0.218 14 A C 2.321 179.833 177.584 -0.121 0.000 1.175 14 A CA 1.360 53.367 52.037 -0.050 0.000 0.628 14 A CB -0.702 18.271 19.000 -0.044 0.000 0.814 14 A HN 0.342 nan 8.150 nan 0.000 0.444 15 L N -2.091 118.966 121.223 -0.277 0.000 2.046 15 L HA -0.195 4.107 4.340 -0.064 0.000 0.208 15 L C 2.575 179.215 176.870 -0.383 0.000 1.077 15 L CA 1.720 56.245 54.840 -0.526 0.000 0.747 15 L CB -0.681 40.661 42.059 -1.194 0.000 0.896 15 L HN 0.588 nan 8.230 nan 0.000 0.432 16 Y N 0.869 120.993 120.300 -0.293 0.000 2.114 16 Y HA -0.286 4.232 4.550 -0.054 0.000 0.282 16 Y C 2.278 178.213 175.900 0.057 0.000 1.165 16 Y CA 1.658 59.829 58.100 0.119 0.000 1.148 16 Y CB -0.268 38.270 38.460 0.131 0.000 0.972 16 Y HN 0.008 nan 8.280 nan 0.000 0.504 17 L N -1.472 119.718 121.223 -0.056 0.000 2.044 17 L HA -0.174 4.128 4.340 -0.064 0.000 0.205 17 L C 2.336 179.136 176.870 -0.117 0.000 1.075 17 L CA 1.089 55.853 54.840 -0.126 0.000 0.747 17 L CB -0.730 41.322 42.059 -0.013 0.000 0.903 17 L HN 0.087 nan 8.230 nan 0.000 0.435 18 V N -1.103 118.761 119.914 -0.084 0.000 2.379 18 V HA -0.250 3.832 4.120 -0.064 0.000 0.245 18 V C 2.480 178.545 176.094 -0.048 0.000 1.044 18 V CA 1.568 63.831 62.300 -0.062 0.000 1.036 18 V CB -0.387 31.403 31.823 -0.055 0.000 0.664 18 V HN 0.543 nan 8.190 nan 0.000 0.453 19 C N -0.089 119.191 119.300 -0.035 0.000 2.446 19 C HA 0.294 4.716 4.460 -0.064 0.000 0.279 19 C C 2.128 177.122 174.990 0.005 0.000 1.366 19 C CA 0.124 59.161 59.018 0.032 0.000 1.763 19 C CB -1.517 26.321 27.740 0.163 0.000 1.929 19 C HN 0.804 nan 8.230 nan 0.000 0.509 20 G N 1.091 109.845 108.800 -0.076 0.000 2.652 20 G HA2 -0.341 3.581 3.960 -0.064 0.000 0.318 20 G HA3 -0.341 3.581 3.960 -0.064 0.000 0.318 20 G C 0.843 175.710 174.900 -0.056 0.000 1.295 20 G CA 0.772 45.801 45.100 -0.119 0.000 0.999 20 G HN 0.404 nan 8.290 nan 0.000 0.548 21 E N 0.750 120.929 120.200 -0.036 0.000 2.219 21 E HA -0.163 4.148 4.350 -0.064 0.000 0.198 21 E C 2.734 179.344 176.600 0.017 0.000 0.998 21 E CA 1.478 57.873 56.400 -0.009 0.000 0.818 21 E CB -0.177 29.520 29.700 -0.006 0.000 0.741 21 E HN 0.603 nan 8.360 nan 0.000 0.477 22 R N -0.003 120.518 120.500 0.035 0.000 2.115 22 R HA -0.005 4.297 4.340 -0.064 0.000 0.230 22 R C 1.410 177.765 176.300 0.092 0.000 1.111 22 R CA 0.680 56.819 56.100 0.064 0.000 0.976 22 R CB -0.283 30.062 30.300 0.075 0.000 0.870 22 R HN 0.192 nan 8.270 nan 0.000 0.445 23 G N 0.471 109.344 108.800 0.122 0.000 2.750 23 G HA2 -0.229 3.693 3.960 -0.064 0.000 0.228 23 G HA3 -0.229 3.693 3.960 -0.064 0.000 0.228 23 G C -0.332 174.737 174.900 0.282 0.000 1.367 23 G CA -0.082 45.093 45.100 0.124 0.000 0.871 23 G HN 0.371 nan 8.290 nan 0.000 0.560 24 F N -3.880 116.113 119.950 0.072 0.000 2.807 24 F HA 0.793 5.278 4.527 -0.070 0.000 0.316 24 F C -1.341 174.527 175.800 0.113 0.000 1.162 24 F CA -2.183 55.909 58.000 0.154 0.000 0.910 24 F CB 0.620 39.711 39.000 0.151 0.000 1.314 24 F HN 0.612 nan 8.300 nan 0.000 0.454 25 F N 1.478 121.584 119.950 0.260 0.000 2.480 25 F HA 0.557 5.047 4.527 -0.062 0.000 0.329 25 F C -1.057 174.980 175.800 0.394 0.000 1.091 25 F CA -1.000 57.104 58.000 0.173 0.000 0.972 25 F CB 1.849 40.906 39.000 0.095 0.000 1.150 25 F HN 0.582 nan 8.300 nan 0.000 0.467 26 Y N 2.243 122.760 120.300 0.362 0.000 2.326 26 Y HA 0.499 5.022 4.550 -0.045 0.000 0.331 26 Y C -0.424 175.602 175.900 0.210 0.000 0.962 26 Y CA -1.025 57.263 58.100 0.314 0.000 1.167 26 Y CB 1.404 40.055 38.460 0.319 0.000 1.148 26 Y HN 0.582 nan 8.280 nan 0.000 0.463 27 T N 6.680 120.989 114.554 -0.408 0.000 2.912 27 T HA 0.531 4.843 4.350 -0.064 0.000 0.326 27 T C -2.272 172.117 174.700 -0.519 0.000 1.080 27 T CA -1.430 60.488 62.100 -0.304 0.000 1.000 27 T CB 0.775 69.586 68.868 -0.095 0.000 1.008 27 T HN 0.565 nan 8.240 nan 0.000 0.473 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P CA 0.000 62.932 63.100 -0.280 0.000 0.800 28 P CB 0.000 31.698 31.700 -0.003 0.000 0.726