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 2ov2_1_L DATA FIRST_RESID 10 DATA SEQUENCE EISAPSNFEH RVHTGFDQHE QKFTGLPRQW QSLIE 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.603 176.600 0.005 0.000 1.382 10 E CA 0.000 56.402 56.400 0.004 0.000 0.976 10 E CB 0.000 29.702 29.700 0.004 0.000 0.812 11 I N 1.944 122.517 120.570 0.005 0.000 2.404 11 I HA 0.576 4.746 4.170 -0.000 0.000 0.293 11 I C 0.876 176.997 176.117 0.007 0.000 0.992 11 I CA -0.909 60.395 61.300 0.007 0.000 1.149 11 I CB 2.041 40.045 38.000 0.007 0.000 1.315 11 I HN 0.685 nan 8.210 nan 0.000 0.446 12 S N 4.822 120.527 115.700 0.008 0.000 2.645 12 S HA 0.705 5.174 4.470 -0.000 0.000 0.266 12 S C 0.255 174.861 174.600 0.009 0.000 1.258 12 S CA -0.829 57.376 58.200 0.008 0.000 0.990 12 S CB 1.411 64.617 63.200 0.009 0.000 0.967 12 S HN 0.721 nan 8.310 nan 0.000 0.556 13 A N 1.811 124.636 122.820 0.008 0.000 2.466 13 A HA 0.530 4.850 4.320 -0.000 0.000 0.238 13 A C -1.798 175.795 177.584 0.016 0.000 1.074 13 A CA -1.130 50.913 52.037 0.009 0.000 0.774 13 A CB -1.079 17.924 19.000 0.005 0.000 1.015 13 A HN 0.802 nan 8.150 nan 0.000 0.498 14 P HA 0.325 nan 4.420 nan 0.000 0.275 14 P C -0.343 176.983 177.300 0.043 0.000 1.228 14 P CA -0.052 63.069 63.100 0.036 0.000 0.786 14 P CB 1.153 32.881 31.700 0.046 0.000 0.927 15 S N -0.143 115.589 115.700 0.053 0.000 2.732 15 S HA 0.434 4.903 4.470 -0.000 0.000 0.293 15 S C -0.139 174.510 174.600 0.081 0.000 1.159 15 S CA -0.834 57.402 58.200 0.060 0.000 0.847 15 S CB 0.697 63.921 63.200 0.039 0.000 1.169 15 S HN 0.483 nan 8.310 nan 0.000 0.501 16 N N -0.074 118.675 118.700 0.083 0.000 2.727 16 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 16 N C -0.622 174.943 175.510 0.092 0.000 1.048 16 N CA 0.683 53.776 53.050 0.072 0.000 0.714 16 N CB -1.491 37.016 38.487 0.034 0.000 0.959 16 N HN 0.710 nan 8.380 nan 0.000 0.544 17 F N 1.105 121.059 119.950 0.005 0.000 2.608 17 F HA 0.302 4.829 4.527 -0.000 0.000 0.380 17 F C 0.685 176.495 175.800 0.018 0.000 1.083 17 F CA 0.444 58.448 58.000 0.007 0.000 1.266 17 F CB 0.461 39.461 39.000 0.001 0.000 1.076 17 F HN 0.249 nan 8.300 nan 0.000 0.574 18 E N 4.460 124.128 120.200 -0.886 0.000 2.292 18 E HA 0.245 4.595 4.350 -0.000 0.000 0.272 18 E C -1.868 174.202 176.600 -0.884 0.000 0.881 18 E CA -0.870 55.096 56.400 -0.723 0.000 0.754 18 E CB 0.931 30.454 29.700 -0.295 0.000 1.201 18 E HN 0.901 nan 8.360 nan 0.000 0.425 19 H N 1.016 119.677 119.070 -0.681 0.000 2.741 19 H HA 0.541 5.097 4.556 -0.000 0.000 0.282 19 H C 1.472 176.693 175.328 -0.178 0.000 1.122 19 H CA 0.370 56.216 56.048 -0.336 0.000 1.293 19 H CB 0.930 30.632 29.762 -0.100 0.000 1.415 19 H HN 0.685 nan 8.280 nan 0.000 0.472 20 R N 3.529 124.054 120.500 0.041 0.000 2.112 20 R HA 0.165 4.505 4.340 -0.000 0.000 0.216 20 R C 0.213 176.480 176.300 -0.054 0.000 1.080 20 R CA 1.244 57.318 56.100 -0.045 0.000 0.996 20 R CB 0.106 30.368 30.300 -0.063 0.000 0.902 20 R HN 0.320 nan 8.270 nan 0.000 0.449 21 V N 0.585 120.514 119.914 0.025 0.000 2.638 21 V HA 0.452 4.571 4.120 -0.000 0.000 0.306 21 V C -1.694 174.462 176.094 0.104 0.000 1.052 21 V CA -0.957 61.331 62.300 -0.021 0.000 0.885 21 V CB 1.554 33.320 31.823 -0.095 0.000 0.999 21 V HN 0.672 nan 8.190 nan 0.000 0.424 22 H N 1.854 120.880 119.070 -0.073 0.000 2.991 22 H HA 0.596 5.152 4.556 -0.000 0.000 0.304 22 H C -0.469 174.881 175.328 0.037 0.000 1.040 22 H CA -0.027 56.034 56.048 0.022 0.000 1.410 22 H CB 1.317 31.024 29.762 -0.092 0.000 1.529 22 H HN 0.657 nan 8.280 nan 0.000 0.509 23 T N 3.360 117.742 114.554 -0.286 0.000 2.909 23 T HA 0.622 4.972 4.350 -0.000 0.000 0.286 23 T C 0.571 175.125 174.700 -0.244 0.000 1.002 23 T CA 0.063 62.062 62.100 -0.170 0.000 1.074 23 T CB 1.452 70.316 68.868 -0.007 0.000 0.984 23 T HN 0.768 nan 8.240 nan 0.000 0.495 24 G N 0.534 109.323 108.800 -0.019 0.000 3.176 24 G HA2 0.748 4.707 3.960 -0.000 0.000 0.272 24 G HA3 0.748 4.707 3.960 -0.000 0.000 0.272 24 G C -2.054 173.035 174.900 0.316 0.000 1.349 24 G CA -0.605 44.547 45.100 0.086 0.000 0.953 24 G HN 0.552 nan 8.290 nan 0.000 0.559 25 F N 0.075 120.060 119.950 0.058 0.000 2.581 25 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 25 F C -1.614 174.169 175.800 -0.028 0.000 1.113 25 F CA -0.990 56.990 58.000 -0.033 0.000 0.935 25 F CB 2.627 41.559 39.000 -0.115 0.000 1.232 25 F HN 0.422 nan 8.300 nan 0.000 0.445 26 D N 4.034 124.054 120.400 -0.634 0.000 2.392 26 D HA 0.229 4.869 4.640 -0.000 0.000 0.228 26 D C 0.536 176.537 176.300 -0.499 0.000 1.074 26 D CA -0.175 53.599 54.000 -0.377 0.000 0.838 26 D CB 1.246 41.889 40.800 -0.262 0.000 1.067 26 D HN 0.447 nan 8.370 nan 0.000 0.511 27 Q N 2.213 121.921 119.800 -0.154 0.000 2.167 27 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 27 Q C 1.077 177.005 176.000 -0.120 0.000 0.970 27 Q CA 1.317 57.069 55.803 -0.085 0.000 0.855 27 Q CB -0.220 28.505 28.738 -0.021 0.000 0.911 27 Q HN 0.712 nan 8.270 nan 0.000 0.438 28 H N 0.888 119.893 119.070 -0.109 0.000 2.290 28 H HA -0.074 4.481 4.556 -0.000 0.000 0.298 28 H C 1.710 176.975 175.328 -0.104 0.000 1.087 28 H CA 1.544 57.542 56.048 -0.083 0.000 1.291 28 H CB 0.231 29.952 29.762 -0.069 0.000 1.369 28 H HN 0.199 nan 8.280 nan 0.000 0.492 29 E N 0.202 120.388 120.200 -0.024 0.000 2.447 29 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 29 E C 0.152 176.656 176.600 -0.161 0.000 1.028 29 E CA 0.145 56.494 56.400 -0.085 0.000 0.876 29 E CB 0.483 30.124 29.700 -0.098 0.000 0.885 29 E HN 0.359 nan 8.360 nan 0.000 0.500 30 Q N 0.234 119.865 119.800 -0.281 0.000 2.463 30 Q HA -0.167 4.173 4.340 -0.000 0.000 0.299 30 Q C -0.632 175.091 176.000 -0.461 0.000 1.353 30 Q CA 1.025 56.638 55.803 -0.317 0.000 0.828 30 Q CB -1.730 26.990 28.738 -0.030 0.000 1.157 30 Q HN 0.322 nan 8.270 nan 0.000 0.436 31 K N -0.470 119.428 120.400 -0.837 0.000 2.464 31 K HA 0.528 4.848 4.320 -0.000 0.000 0.253 31 K C -0.237 175.986 176.600 -0.629 0.000 0.933 31 K CA -0.794 55.195 56.287 -0.496 0.000 0.801 31 K CB 1.076 33.455 32.500 -0.201 0.000 1.271 31 K HN -0.131 nan 8.250 nan 0.000 0.430 32 F N 1.279 121.233 119.950 0.006 0.000 2.496 32 F HA 0.091 4.618 4.527 -0.000 0.000 0.344 32 F C 1.341 177.154 175.800 0.022 0.000 1.155 32 F CA 0.324 58.406 58.000 0.136 0.000 1.302 32 F CB 0.719 39.860 39.000 0.235 0.000 1.159 32 F HN 0.408 nan 8.300 nan 0.000 0.595 33 T N -1.495 113.198 114.554 0.233 0.000 2.876 33 T HA 0.571 4.920 4.350 -0.000 0.000 0.289 33 T C 0.248 175.000 174.700 0.086 0.000 1.014 33 T CA -0.511 61.650 62.100 0.103 0.000 0.986 33 T CB 1.516 70.409 68.868 0.042 0.000 1.021 33 T HN 1.258 nan 8.240 nan 0.000 0.458 34 G N 2.038 110.863 108.800 0.041 0.000 2.246 34 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.273 34 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.273 34 G C -0.082 174.799 174.900 -0.031 0.000 1.055 34 G CA -0.015 45.083 45.100 -0.003 0.000 0.851 34 G HN 0.941 nan 8.290 nan 0.000 0.500 35 L N 0.253 121.475 121.223 -0.002 0.000 2.439 35 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 35 L C -1.280 175.474 176.870 -0.194 0.000 1.179 35 L CA -1.838 52.971 54.840 -0.051 0.000 0.828 35 L CB 0.453 42.555 42.059 0.072 0.000 1.106 35 L HN -0.022 nan 8.230 nan 0.000 0.467 36 P HA -0.025 nan 4.420 nan 0.000 0.265 36 P C 0.550 177.665 177.300 -0.308 0.000 1.187 36 P CA 0.207 62.995 63.100 -0.519 0.000 0.766 36 P CB 0.534 31.590 31.700 -1.074 0.000 0.820 37 R N 2.658 123.046 120.500 -0.187 0.000 2.105 37 R HA -0.210 4.129 4.340 -0.000 0.000 0.239 37 R C 2.427 178.709 176.300 -0.030 0.000 1.135 37 R CA 2.773 58.825 56.100 -0.080 0.000 0.967 37 R CB -2.259 28.005 30.300 -0.061 0.000 0.861 37 R HN 0.652 nan 8.270 nan 0.000 0.442 38 Q N -0.738 119.030 119.800 -0.054 0.000 2.181 38 Q HA -0.146 4.194 4.340 -0.000 0.000 0.205 38 Q C 2.065 178.213 176.000 0.247 0.000 0.980 38 Q CA 1.649 57.495 55.803 0.071 0.000 0.862 38 Q CB -0.788 28.000 28.738 0.083 0.000 0.905 38 Q HN 0.943 nan 8.270 nan 0.000 0.429 39 W N 0.454 121.740 121.300 -0.024 0.000 3.003 39 W HA 0.180 4.840 4.660 -0.000 0.000 0.257 39 W C 2.016 178.525 176.519 -0.016 0.000 1.308 39 W CA 0.069 57.394 57.345 -0.033 0.000 1.529 39 W CB -0.370 29.050 29.460 -0.067 0.000 1.115 39 W HN 0.558 nan 8.180 nan 0.000 0.659 40 Q N 0.018 119.933 119.800 0.192 0.000 2.124 40 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 40 Q C 2.244 178.308 176.000 0.106 0.000 0.977 40 Q CA 1.991 57.870 55.803 0.126 0.000 0.850 40 Q CB -0.367 28.414 28.738 0.072 0.000 0.901 40 Q HN 0.035 nan 8.270 nan 0.000 0.429 41 S N 0.303 116.062 115.700 0.097 0.000 2.406 41 S HA -0.016 4.453 4.470 -0.000 0.000 0.228 41 S C 1.755 176.398 174.600 0.071 0.000 1.020 41 S CA 0.768 59.012 58.200 0.074 0.000 0.965 41 S CB 0.050 63.287 63.200 0.062 0.000 0.798 41 S HN 0.274 nan 8.310 nan 0.000 0.488 42 L N -0.283 120.992 121.223 0.087 0.000 2.307 42 L HA 0.410 4.750 4.340 -0.000 0.000 0.211 42 L C 0.686 177.576 176.870 0.032 0.000 1.099 42 L CA 0.554 55.419 54.840 0.042 0.000 0.816 42 L CB 0.167 42.231 42.059 0.009 0.000 0.952 42 L HN 0.226 nan 8.230 nan 0.000 0.455 43 I N -1.022 119.592 120.570 0.074 0.000 2.994 43 I HA 0.525 4.695 4.170 -0.000 0.000 0.306 43 I C -0.410 175.808 176.117 0.168 0.000 1.195 43 I CA -0.372 60.986 61.300 0.097 0.000 1.001 43 I CB 2.158 40.182 38.000 0.039 0.000 1.244 43 I HN -0.073 nan 8.210 nan 0.000 0.437 44 E N 0.000 120.331 120.200 0.218 0.000 0.000 44 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 44 E CA 0.000 56.534 56.400 0.223 0.000 0.000 44 E CB 0.000 29.778 29.700 0.129 0.000 0.000 44 E HN 0.000 nan 8.360 nan 0.000 0.000