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 2ins_1_D DATA FIRST_RESID 2 DATA SEQUENCE VNQHLCGSHL VEALYLVCGE RGFFYTPKA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.070 176.094 -0.040 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 3 N N 1.735 120.409 118.700 -0.043 0.000 2.716 3 N HA 0.589 5.302 4.740 -0.044 0.000 0.253 3 N C -1.110 174.351 175.510 -0.081 0.000 1.170 3 N CA -0.370 52.641 53.050 -0.064 0.000 0.807 3 N CB 1.184 39.637 38.487 -0.056 0.000 1.183 3 N HN 0.493 nan 8.380 nan 0.000 0.524 4 Q N 0.024 119.768 119.800 -0.092 0.000 2.378 4 Q HA 0.384 4.697 4.340 -0.044 0.000 0.276 4 Q C -0.604 175.296 176.000 -0.165 0.000 1.083 4 Q CA -0.805 54.944 55.803 -0.090 0.000 0.856 4 Q CB 1.851 30.563 28.738 -0.043 0.000 1.383 4 Q HN 0.443 nan 8.270 nan 0.000 0.458 5 H N 1.226 120.280 119.070 -0.026 0.000 2.800 5 H HA 0.304 4.831 4.556 -0.047 0.000 0.291 5 H C -0.773 174.540 175.328 -0.025 0.000 1.076 5 H CA 0.205 56.240 56.048 -0.021 0.000 1.452 5 H CB 0.233 29.980 29.762 -0.025 0.000 1.461 5 H HN 0.272 nan 8.280 nan 0.000 0.488 6 L N 4.723 125.992 121.223 0.076 0.000 2.415 6 L HA 0.265 4.579 4.340 -0.044 0.000 0.268 6 L C -0.573 176.357 176.870 0.100 0.000 0.984 6 L CA -0.339 54.542 54.840 0.068 0.000 0.853 6 L CB 1.289 43.366 42.059 0.031 0.000 1.215 6 L HN 0.540 nan 8.230 nan 0.000 0.419 7 C N 2.392 121.768 119.300 0.127 0.000 2.411 7 C HA 0.849 5.282 4.460 -0.044 0.000 0.330 7 C C 1.391 176.476 174.990 0.158 0.000 1.224 7 C CA 0.260 59.360 59.018 0.137 0.000 1.770 7 C CB 0.678 28.489 27.740 0.117 0.000 2.297 7 C HN 1.101 nan 8.230 nan 0.000 0.507 8 G N 3.305 112.169 108.800 0.105 0.000 2.634 8 G HA2 -0.365 3.569 3.960 -0.044 0.000 0.318 8 G HA3 -0.365 3.569 3.960 -0.044 0.000 0.318 8 G C 1.382 176.240 174.900 -0.069 0.000 1.207 8 G CA 1.182 46.311 45.100 0.049 0.000 0.987 8 G HN 1.336 nan 8.290 nan 0.000 0.547 9 S N 0.002 115.616 115.700 -0.143 0.000 2.423 9 S HA -0.099 4.344 4.470 -0.044 0.000 0.231 9 S C 1.777 176.222 174.600 -0.258 0.000 1.014 9 S CA 1.864 59.912 58.200 -0.253 0.000 0.965 9 S CB -0.718 62.301 63.200 -0.302 0.000 0.785 9 S HN 0.788 nan 8.310 nan 0.000 0.495 10 H N 1.088 120.119 119.070 -0.065 0.000 2.387 10 H HA -0.027 4.510 4.556 -0.031 0.000 0.299 10 H C 2.218 177.497 175.328 -0.082 0.000 1.099 10 H CA 1.581 57.595 56.048 -0.057 0.000 1.315 10 H CB -0.430 29.315 29.762 -0.029 0.000 1.380 10 H HN 0.391 nan 8.280 nan 0.000 0.513 11 L N 1.870 123.093 121.223 -0.001 0.000 2.109 11 L HA -0.101 4.213 4.340 -0.044 0.000 0.207 11 L C 2.597 179.349 176.870 -0.198 0.000 1.086 11 L CA 0.938 55.737 54.840 -0.069 0.000 0.760 11 L CB -0.553 41.498 42.059 -0.014 0.000 0.910 11 L HN 0.161 nan 8.230 nan 0.000 0.437 12 V N -3.216 116.533 119.914 -0.275 0.000 2.515 12 V HA -0.131 3.963 4.120 -0.044 0.000 0.250 12 V C 2.155 178.110 176.094 -0.230 0.000 1.058 12 V CA 1.680 63.793 62.300 -0.312 0.000 1.064 12 V CB -0.860 30.778 31.823 -0.308 0.000 0.675 12 V HN 0.505 nan 8.190 nan 0.000 0.461 13 E N 1.094 121.205 120.200 -0.149 0.000 2.158 13 E HA 0.012 4.336 4.350 -0.044 0.000 0.191 13 E C 2.377 178.943 176.600 -0.058 0.000 0.982 13 E CA 1.236 57.595 56.400 -0.069 0.000 0.823 13 E CB -0.175 29.496 29.700 -0.048 0.000 0.766 13 E HN 0.731 nan 8.360 nan 0.000 0.468 14 A N 1.287 124.046 122.820 -0.101 0.000 1.969 14 A HA -0.092 4.202 4.320 -0.044 0.000 0.218 14 A C 2.228 179.697 177.584 -0.190 0.000 1.169 14 A CA 0.660 52.638 52.037 -0.099 0.000 0.635 14 A CB -0.483 18.470 19.000 -0.079 0.000 0.810 14 A HN 0.122 nan 8.150 nan 0.000 0.445 15 L N -2.093 118.914 121.223 -0.361 0.000 2.017 15 L HA -0.198 4.115 4.340 -0.044 0.000 0.208 15 L C 2.569 179.059 176.870 -0.632 0.000 1.073 15 L CA 1.758 56.182 54.840 -0.693 0.000 0.745 15 L CB -0.557 40.742 42.059 -1.266 0.000 0.894 15 L HN 0.587 nan 8.230 nan 0.000 0.432 16 Y N 0.013 119.991 120.300 -0.537 0.000 2.352 16 Y HA -0.211 4.324 4.550 -0.025 0.000 0.292 16 Y C 2.193 178.061 175.900 -0.054 0.000 1.136 16 Y CA 1.168 59.207 58.100 -0.103 0.000 1.227 16 Y CB -0.006 38.459 38.460 0.008 0.000 0.991 16 Y HN 0.035 nan 8.280 nan 0.000 0.545 17 L N -1.728 119.450 121.223 -0.075 0.000 2.102 17 L HA -0.112 4.202 4.340 -0.044 0.000 0.202 17 L C 2.266 179.051 176.870 -0.142 0.000 1.076 17 L CA 0.816 55.585 54.840 -0.120 0.000 0.761 17 L CB -0.429 41.617 42.059 -0.023 0.000 0.921 17 L HN 0.001 nan 8.230 nan 0.000 0.444 18 V N -1.003 118.834 119.914 -0.128 0.000 2.223 18 V HA -0.372 3.722 4.120 -0.044 0.000 0.244 18 V C 2.506 178.542 176.094 -0.096 0.000 1.045 18 V CA 2.118 64.353 62.300 -0.107 0.000 1.000 18 V CB -0.735 31.025 31.823 -0.105 0.000 0.635 18 V HN 0.576 nan 8.190 nan 0.000 0.445 19 C N -0.187 119.053 119.300 -0.100 0.000 2.425 19 C HA 0.156 4.589 4.460 -0.044 0.000 0.277 19 C C 2.266 177.235 174.990 -0.035 0.000 1.280 19 C CA 0.363 59.365 59.018 -0.027 0.000 1.744 19 C CB -1.658 26.113 27.740 0.052 0.000 1.989 19 C HN 0.910 nan 8.230 nan 0.000 0.491 20 G N 1.672 110.389 108.800 -0.138 0.000 2.665 20 G HA2 -0.423 3.511 3.960 -0.044 0.000 0.326 20 G HA3 -0.423 3.511 3.960 -0.044 0.000 0.326 20 G C 0.994 175.841 174.900 -0.088 0.000 1.231 20 G CA 1.033 46.007 45.100 -0.211 0.000 0.992 20 G HN 0.614 nan 8.290 nan 0.000 0.549 21 E N 1.315 121.484 120.200 -0.052 0.000 2.153 21 E HA -0.142 4.182 4.350 -0.044 0.000 0.194 21 E C 2.435 179.054 176.600 0.031 0.000 0.988 21 E CA 1.391 57.788 56.400 -0.005 0.000 0.811 21 E CB -0.271 29.425 29.700 -0.007 0.000 0.746 21 E HN 0.749 nan 8.360 nan 0.000 0.466 22 R N 1.306 121.832 120.500 0.043 0.000 2.092 22 R HA 0.099 4.412 4.340 -0.044 0.000 0.231 22 R C 1.430 177.790 176.300 0.100 0.000 1.119 22 R CA 0.658 56.798 56.100 0.067 0.000 0.970 22 R CB -0.590 29.756 30.300 0.077 0.000 0.864 22 R HN 0.288 nan 8.270 nan 0.000 0.440 23 G N 1.057 109.944 108.800 0.146 0.000 2.681 23 G HA2 -0.208 3.726 3.960 -0.044 0.000 0.220 23 G HA3 -0.208 3.726 3.960 -0.044 0.000 0.220 23 G C -0.392 174.714 174.900 0.343 0.000 1.353 23 G CA -0.152 45.089 45.100 0.235 0.000 0.872 23 G HN 0.352 nan 8.290 nan 0.000 0.557 24 F N -2.269 117.740 119.950 0.098 0.000 2.715 24 F HA 0.874 5.371 4.527 -0.051 0.000 0.318 24 F C -0.391 175.527 175.800 0.196 0.000 1.141 24 F CA -2.213 55.845 58.000 0.097 0.000 0.950 24 F CB 0.836 39.819 39.000 -0.028 0.000 1.374 24 F HN 1.073 nan 8.300 nan 0.000 0.477 25 F N 0.303 120.403 119.950 0.251 0.000 2.508 25 F HA 0.725 5.228 4.527 -0.039 0.000 0.325 25 F C -1.681 174.326 175.800 0.345 0.000 1.090 25 F CA -1.627 56.469 58.000 0.160 0.000 0.945 25 F CB 1.713 40.767 39.000 0.089 0.000 1.156 25 F HN 0.685 nan 8.300 nan 0.000 0.463 26 Y N 2.796 123.211 120.300 0.192 0.000 2.402 26 Y HA 0.463 4.998 4.550 -0.026 0.000 0.325 26 Y C -0.799 175.194 175.900 0.155 0.000 1.009 26 Y CA -0.686 57.495 58.100 0.136 0.000 1.278 26 Y CB 1.469 40.048 38.460 0.200 0.000 1.105 26 Y HN 0.874 nan 8.280 nan 0.000 0.476 27 T N 4.557 119.045 114.554 -0.109 0.000 3.250 27 T HA 0.300 4.623 4.350 -0.044 0.000 0.391 27 T C -2.119 172.442 174.700 -0.231 0.000 1.502 27 T CA -1.777 60.268 62.100 -0.091 0.000 1.320 27 T CB 1.049 70.008 68.868 0.152 0.000 1.102 27 T HN 0.525 nan 8.240 nan 0.000 0.610 28 P HA -0.055 nan 4.420 nan 0.000 0.221 28 P C 1.348 178.569 177.300 -0.133 0.000 1.150 28 P CA 0.662 63.566 63.100 -0.327 0.000 0.800 28 P CB 0.287 31.773 31.700 -0.356 0.000 0.787 29 K N 0.450 120.788 120.400 -0.102 0.000 2.113 29 K HA -0.036 4.258 4.320 -0.044 0.000 0.208 29 K C 1.573 178.157 176.600 -0.026 0.000 1.047 29 K CA 1.034 57.293 56.287 -0.047 0.000 0.928 29 K CB -1.067 31.415 32.500 -0.030 0.000 0.716 29 K HN 0.124 nan 8.250 nan 0.000 0.446 30 A N 0.000 122.807 122.820 -0.022 0.000 0.000 30 A HA 0.000 4.294 4.320 -0.044 0.000 0.000 30 A CA 0.000 52.038 52.037 0.002 0.000 0.000 30 A CB 0.000 19.015 19.000 0.025 0.000 0.000 30 A HN 0.000 nan 8.150 nan 0.000 0.000