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 1ev6_1_L 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 0.000 175.853 175.800 0.088 0.000 0.967 1 F CA 0.000 58.036 58.000 0.059 0.000 1.383 1 F CB 0.000 39.029 39.000 0.048 0.000 1.145 2 V N 0.777 120.735 119.914 0.073 0.000 2.427 2 V HA -0.211 3.896 4.120 -0.021 0.000 0.248 2 V C 1.939 178.109 176.094 0.127 0.000 1.051 2 V CA 2.930 65.291 62.300 0.101 0.000 1.048 2 V CB -0.745 31.111 31.823 0.054 0.000 0.666 2 V HN 0.862 nan 8.190 nan 0.000 0.456 3 N N 0.012 118.762 118.700 0.083 0.000 2.104 3 N HA -0.228 4.500 4.740 -0.021 0.000 0.190 3 N C 1.895 177.453 175.510 0.079 0.000 1.024 3 N CA 1.440 54.532 53.050 0.070 0.000 0.853 3 N CB -0.218 38.296 38.487 0.045 0.000 1.008 3 N HN 0.580 nan 8.380 nan 0.000 0.424 4 Q N -0.698 119.154 119.800 0.088 0.000 2.119 4 Q HA -0.183 4.144 4.340 -0.021 0.000 0.201 4 Q C 1.745 177.800 176.000 0.093 0.000 0.972 4 Q CA 1.300 57.154 55.803 0.086 0.000 0.847 4 Q CB -0.146 28.645 28.738 0.088 0.000 0.903 4 Q HN 0.579 nan 8.270 nan 0.000 0.433 5 H N 0.729 119.834 119.070 0.059 0.000 2.353 5 H HA -0.082 4.463 4.556 -0.019 0.000 0.300 5 H C 1.792 177.153 175.328 0.055 0.000 1.090 5 H CA 1.503 57.586 56.048 0.057 0.000 1.327 5 H CB -0.066 29.721 29.762 0.042 0.000 1.383 5 H HN 0.107 nan 8.280 nan 0.000 0.508 6 L N -0.828 120.438 121.223 0.071 0.000 2.017 6 L HA -0.206 4.121 4.340 -0.021 0.000 0.208 6 L C 2.978 179.897 176.870 0.082 0.000 1.073 6 L CA 1.168 56.053 54.840 0.076 0.000 0.745 6 L CB -0.736 41.402 42.059 0.132 0.000 0.894 6 L HN 0.498 nan 8.230 nan 0.000 0.432 7 C N 0.602 119.937 119.300 0.058 0.000 2.413 7 C HA -0.142 4.305 4.460 -0.021 0.000 0.276 7 C C 2.912 177.925 174.990 0.038 0.000 1.236 7 C CA 1.094 60.147 59.018 0.058 0.000 1.735 7 C CB -1.299 26.465 27.740 0.041 0.000 2.031 7 C HN 0.658 nan 8.230 nan 0.000 0.474 8 G N 0.155 108.941 108.800 -0.024 0.000 2.422 8 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.218 8 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.218 8 G C 1.883 176.642 174.900 -0.235 0.000 1.146 8 G CA 1.538 46.586 45.100 -0.087 0.000 0.769 8 G HN 0.773 nan 8.290 nan 0.000 0.547 9 S N -0.205 115.336 115.700 -0.265 0.000 2.382 9 S HA -0.153 4.304 4.470 -0.021 0.000 0.228 9 S C 2.031 176.455 174.600 -0.292 0.000 1.027 9 S CA 1.428 59.443 58.200 -0.309 0.000 0.991 9 S CB -0.682 62.328 63.200 -0.316 0.000 0.823 9 S HN 0.546 nan 8.310 nan 0.000 0.469 10 H N 1.156 120.150 119.070 -0.127 0.000 2.403 10 H HA 0.220 4.772 4.556 -0.006 0.000 0.298 10 H C 2.184 177.453 175.328 -0.097 0.000 1.059 10 H CA 1.258 57.253 56.048 -0.088 0.000 1.363 10 H CB -0.194 29.533 29.762 -0.059 0.000 1.410 10 H HN 0.361 nan 8.280 nan 0.000 0.528 11 L N 0.862 122.085 121.223 -0.000 0.000 2.042 11 L HA -0.170 4.157 4.340 -0.021 0.000 0.210 11 L C 2.830 179.613 176.870 -0.144 0.000 1.076 11 L CA 1.251 56.065 54.840 -0.044 0.000 0.749 11 L CB -0.419 41.642 42.059 0.004 0.000 0.893 11 L HN 0.159 nan 8.230 nan 0.000 0.432 12 V N -3.644 116.132 119.914 -0.230 0.000 2.515 12 V HA -0.161 3.946 4.120 -0.021 0.000 0.250 12 V C 2.273 178.271 176.094 -0.159 0.000 1.058 12 V CA 1.402 63.554 62.300 -0.248 0.000 1.064 12 V CB -0.564 31.119 31.823 -0.234 0.000 0.675 12 V HN 0.358 nan 8.190 nan 0.000 0.461 13 E N 1.144 121.277 120.200 -0.112 0.000 2.152 13 E HA -0.007 4.331 4.350 -0.021 0.000 0.192 13 E C 2.386 178.989 176.600 0.004 0.000 0.983 13 E CA 1.563 57.947 56.400 -0.026 0.000 0.818 13 E CB -0.452 29.211 29.700 -0.061 0.000 0.758 13 E HN 0.716 nan 8.360 nan 0.000 0.467 14 A N 1.008 123.796 122.820 -0.054 0.000 1.898 14 A HA -0.098 4.209 4.320 -0.021 0.000 0.216 14 A C 2.352 179.852 177.584 -0.141 0.000 1.181 14 A CA 0.856 52.858 52.037 -0.059 0.000 0.620 14 A CB -0.610 18.364 19.000 -0.044 0.000 0.819 14 A HN 0.177 nan 8.150 nan 0.000 0.442 15 L N -1.971 119.071 121.223 -0.301 0.000 2.083 15 L HA -0.189 4.138 4.340 -0.021 0.000 0.209 15 L C 2.583 179.148 176.870 -0.508 0.000 1.083 15 L CA 1.657 56.163 54.840 -0.558 0.000 0.752 15 L CB -0.659 40.728 42.059 -1.119 0.000 0.899 15 L HN 0.595 nan 8.230 nan 0.000 0.433 16 Y N 0.714 120.750 120.300 -0.439 0.000 2.165 16 Y HA -0.298 4.236 4.550 -0.026 0.000 0.286 16 Y C 2.289 178.194 175.900 0.009 0.000 1.155 16 Y CA 1.793 59.909 58.100 0.026 0.000 1.164 16 Y CB -0.162 38.361 38.460 0.105 0.000 0.978 16 Y HN 0.081 nan 8.280 nan 0.000 0.513 17 L N -0.089 121.051 121.223 -0.139 0.000 2.049 17 L HA -0.044 4.284 4.340 -0.021 0.000 0.203 17 L C 2.531 179.307 176.870 -0.156 0.000 1.074 17 L CA 2.006 56.732 54.840 -0.190 0.000 0.749 17 L CB -1.258 40.767 42.059 -0.056 0.000 0.907 17 L HN 0.209 nan 8.230 nan 0.000 0.439 18 V N -2.943 116.902 119.914 -0.116 0.000 2.407 18 V HA -0.248 3.860 4.120 -0.021 0.000 0.248 18 V C 2.300 178.352 176.094 -0.069 0.000 1.055 18 V CA 1.836 64.086 62.300 -0.084 0.000 1.049 18 V CB -1.826 29.953 31.823 -0.073 0.000 0.662 18 V HN 0.571 nan 8.190 nan 0.000 0.455 19 C N 0.838 120.097 119.300 -0.069 0.000 2.464 19 C HA 0.449 4.896 4.460 -0.021 0.000 0.278 19 C C 2.261 177.246 174.990 -0.009 0.000 1.375 19 C CA 0.226 59.247 59.018 0.005 0.000 1.761 19 C CB -1.482 26.328 27.740 0.117 0.000 1.944 19 C HN 1.049 nan 8.230 nan 0.000 0.509 20 G N 2.287 111.031 108.800 -0.093 0.000 2.627 20 G HA2 -0.382 3.565 3.960 -0.021 0.000 0.312 20 G HA3 -0.382 3.565 3.960 -0.021 0.000 0.312 20 G C 1.056 175.925 174.900 -0.052 0.000 1.299 20 G CA 0.897 45.925 45.100 -0.121 0.000 0.989 20 G HN 0.534 nan 8.290 nan 0.000 0.547 21 E N 1.053 121.235 120.200 -0.031 0.000 2.219 21 E HA -0.206 4.131 4.350 -0.021 0.000 0.198 21 E C 2.351 178.965 176.600 0.022 0.000 0.998 21 E CA 1.734 58.132 56.400 -0.003 0.000 0.818 21 E CB -0.311 29.387 29.700 -0.003 0.000 0.741 21 E HN 0.690 nan 8.360 nan 0.000 0.477 22 R N 0.997 121.519 120.500 0.037 0.000 2.148 22 R HA 0.055 4.382 4.340 -0.021 0.000 0.227 22 R C 1.390 177.747 176.300 0.095 0.000 1.103 22 R CA 0.837 56.975 56.100 0.064 0.000 0.983 22 R CB -0.574 29.770 30.300 0.073 0.000 0.874 22 R HN 0.385 nan 8.270 nan 0.000 0.451 23 G N 0.152 109.026 108.800 0.124 0.000 2.796 23 G HA2 -0.203 3.744 3.960 -0.021 0.000 0.226 23 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.226 23 G C -0.317 174.761 174.900 0.297 0.000 1.381 23 G CA -0.097 45.092 45.100 0.148 0.000 0.867 23 G HN 0.352 nan 8.290 nan 0.000 0.552 24 F N -3.696 116.278 119.950 0.040 0.000 2.779 24 F HA 0.831 5.351 4.527 -0.011 0.000 0.316 24 F C -1.280 174.549 175.800 0.048 0.000 1.164 24 F CA -2.277 55.790 58.000 0.112 0.000 0.924 24 F CB 0.854 39.928 39.000 0.124 0.000 1.348 24 F HN 0.585 nan 8.300 nan 0.000 0.467 25 F N 1.384 121.480 119.950 0.243 0.000 2.520 25 F HA 0.499 5.013 4.527 -0.023 0.000 0.322 25 F C -1.228 174.772 175.800 0.333 0.000 1.103 25 F CA -0.921 57.160 58.000 0.134 0.000 0.926 25 F CB 1.905 40.951 39.000 0.077 0.000 1.154 25 F HN 0.574 nan 8.300 nan 0.000 0.453 26 Y N 2.815 123.303 120.300 0.313 0.000 2.402 26 Y HA 0.450 4.987 4.550 -0.022 0.000 0.332 26 Y C -0.205 175.814 175.900 0.199 0.000 0.960 26 Y CA -1.040 57.232 58.100 0.287 0.000 1.228 26 Y CB 1.135 39.764 38.460 0.282 0.000 1.120 26 Y HN 0.557 nan 8.280 nan 0.000 0.491 27 T N 5.232 119.600 114.554 -0.311 0.000 3.150 27 T HA 0.286 4.623 4.350 -0.021 0.000 0.383 27 T C -1.833 172.634 174.700 -0.388 0.000 1.313 27 T CA -1.683 60.276 62.100 -0.235 0.000 1.235 27 T CB 0.965 69.796 68.868 -0.062 0.000 1.088 27 T HN 0.583 nan 8.240 nan 0.000 0.556 28 P HA 0.075 nan 4.420 nan 0.000 0.234 28 P C 0.575 177.797 177.300 -0.130 0.000 1.162 28 P CA 0.781 63.683 63.100 -0.331 0.000 0.759 28 P CB -0.125 31.479 31.700 -0.160 0.000 0.813 29 K N 0.000 120.338 120.400 -0.103 0.000 0.000 29 K HA 0.000 4.307 4.320 -0.021 0.000 0.000 29 K CA 0.000 56.256 56.287 -0.052 0.000 0.000 29 K CB 0.000 32.481 32.500 -0.031 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000