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 3ha6_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMSQVKSSYS YDAPSDFINF SSLXXXXXXX NIDSWFEEKA NLE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.903 174.900 0.005 0.000 0.946 0 G CA 0.000 45.102 45.100 0.004 0.000 0.502 1 M N 1.368 120.971 119.600 0.005 0.000 2.235 1 M HA 0.557 5.037 4.480 0.000 0.000 0.351 1 M C 0.112 176.415 176.300 0.006 0.000 1.178 1 M CA -0.161 55.142 55.300 0.005 0.000 1.143 1 M CB 1.082 33.686 32.600 0.005 0.000 1.530 1 M HN 0.940 nan 8.290 nan 0.000 0.461 2 S N 3.277 118.981 115.700 0.007 0.000 2.607 2 S HA 0.492 4.962 4.470 0.000 0.000 0.273 2 S C -1.357 173.248 174.600 0.008 0.000 1.148 2 S CA -1.029 57.175 58.200 0.008 0.000 0.833 2 S CB 2.017 65.222 63.200 0.008 0.000 1.130 2 S HN 0.692 nan 8.310 nan 0.000 0.470 3 Q N 1.408 121.214 119.800 0.010 0.000 2.325 3 Q HA 0.566 4.906 4.340 0.000 0.000 0.262 3 Q C -0.523 175.482 176.000 0.008 0.000 0.968 3 Q CA -0.750 55.059 55.803 0.010 0.000 0.877 3 Q CB 1.435 30.182 28.738 0.015 0.000 1.253 3 Q HN 0.832 nan 8.270 nan 0.000 0.448 4 V N 1.549 121.464 119.914 0.002 0.000 2.583 4 V HA 0.427 4.547 4.120 0.000 0.000 0.287 4 V C 0.055 176.145 176.094 -0.007 0.000 1.051 4 V CA -0.998 61.301 62.300 -0.001 0.000 1.010 4 V CB 1.018 32.838 31.823 -0.006 0.000 0.988 4 V HN 0.659 nan 8.190 nan 0.000 0.478 5 K N 3.449 123.850 120.400 0.002 0.000 2.451 5 K HA 0.261 4.581 4.320 0.000 0.000 0.280 5 K C 0.330 176.903 176.600 -0.043 0.000 1.020 5 K CA 0.694 56.985 56.287 0.007 0.000 1.008 5 K CB 0.672 33.195 32.500 0.037 0.000 0.917 5 K HN 1.090 nan 8.250 nan 0.000 0.478 6 S N 1.902 117.519 115.700 -0.139 0.000 2.646 6 S HA 0.220 4.690 4.470 0.000 0.000 0.276 6 S C 0.561 175.022 174.600 -0.231 0.000 1.222 6 S CA -0.225 57.803 58.200 -0.287 0.000 1.014 6 S CB 0.851 63.699 63.200 -0.586 0.000 0.991 6 S HN 0.671 nan 8.310 nan 0.000 0.533 7 S N 1.856 117.455 115.700 -0.168 0.000 2.556 7 S HA 0.172 4.642 4.470 0.000 0.000 0.216 7 S C 0.089 174.695 174.600 0.009 0.000 0.970 7 S CA -0.167 58.022 58.200 -0.019 0.000 0.912 7 S CB -0.765 62.423 63.200 -0.019 0.000 0.790 7 S HN 0.893 nan 8.310 nan 0.000 0.504 8 Y N 1.001 121.170 120.300 -0.218 0.000 4.177 8 Y HA -0.226 4.324 4.550 0.000 0.000 0.227 8 Y C 0.676 176.130 175.900 -0.743 0.000 1.154 8 Y CA 0.578 58.333 58.100 -0.574 0.000 1.887 8 Y CB -2.367 35.879 38.460 -0.356 0.000 1.594 8 Y HN 0.430 nan 8.280 nan 0.000 0.668 9 S N 0.719 116.215 115.700 -0.341 0.000 2.415 9 S HA 0.567 5.037 4.470 0.000 0.000 0.313 9 S C -0.513 174.051 174.600 -0.060 0.000 1.067 9 S CA -0.361 57.729 58.200 -0.184 0.000 1.099 9 S CB 0.141 63.307 63.200 -0.056 0.000 0.991 9 S HN 0.260 nan 8.310 nan 0.000 0.491 10 Y N 1.750 122.082 120.300 0.053 0.000 2.457 10 Y HA 0.293 4.843 4.550 -0.000 0.000 0.333 10 Y C 0.652 176.578 175.900 0.043 0.000 1.119 10 Y CA -1.399 56.729 58.100 0.047 0.000 1.143 10 Y CB 0.937 39.422 38.460 0.041 0.000 1.230 10 Y HN 0.456 nan 8.280 nan 0.000 0.469 11 D N 2.335 122.886 120.400 0.252 0.000 2.600 11 D HA 0.385 5.025 4.640 0.000 0.000 0.226 11 D C -0.916 175.404 176.300 0.033 0.000 1.119 11 D CA 0.394 54.510 54.000 0.194 0.000 1.051 11 D CB -0.623 40.386 40.800 0.349 0.000 1.106 11 D HN 0.638 nan 8.370 nan 0.000 0.491 12 A N 2.566 125.391 122.820 0.009 0.000 2.612 12 A HA 0.584 4.904 4.320 0.000 0.000 0.293 12 A C -2.727 174.834 177.584 -0.038 0.000 1.075 12 A CA -1.253 50.733 52.037 -0.085 0.000 0.680 12 A CB 0.821 19.813 19.000 -0.014 0.000 1.279 12 A HN 0.210 nan 8.150 nan 0.000 0.411 13 P HA 0.330 nan 4.420 nan 0.000 0.270 13 P C 0.202 177.497 177.300 -0.008 0.000 1.242 13 P CA 0.217 63.289 63.100 -0.046 0.000 0.768 13 P CB 0.955 32.613 31.700 -0.071 0.000 0.820 14 S N 0.244 115.948 115.700 0.005 0.000 2.559 14 S HA 0.080 4.550 4.470 0.000 0.000 0.226 14 S C 0.143 174.761 174.600 0.030 0.000 1.000 14 S CA -0.202 58.011 58.200 0.022 0.000 0.948 14 S CB -0.087 63.128 63.200 0.024 0.000 0.870 14 S HN 0.451 nan 8.310 nan 0.000 0.497 15 D N 2.153 122.561 120.400 0.013 0.000 2.371 15 D HA 0.239 4.880 4.640 0.000 0.000 0.256 15 D C -0.211 176.110 176.300 0.035 0.000 1.193 15 D CA -0.211 53.808 54.000 0.031 0.000 0.881 15 D CB 0.173 40.975 40.800 0.004 0.000 1.143 15 D HN 0.155 nan 8.370 nan 0.000 0.473 16 F N 3.500 123.418 119.950 -0.053 0.000 2.642 16 F HA 0.007 4.534 4.527 0.000 0.000 0.371 16 F C 0.108 175.822 175.800 -0.144 0.000 1.120 16 F CA 0.306 58.263 58.000 -0.072 0.000 1.331 16 F CB 0.281 39.252 39.000 -0.047 0.000 1.044 16 F HN 0.286 nan 8.300 nan 0.000 0.594 17 I N 5.510 125.532 120.570 -0.913 0.000 2.545 17 I HA 0.355 4.525 4.170 0.000 0.000 0.292 17 I C -1.364 174.101 176.117 -1.087 0.000 1.040 17 I CA -1.034 59.770 61.300 -0.828 0.000 1.068 17 I CB 1.791 39.300 38.000 -0.820 0.000 1.251 17 I HN 0.698 nan 8.210 nan 0.000 0.424 18 N N 5.177 123.584 118.700 -0.489 0.000 2.415 18 N HA 0.256 4.996 4.740 0.000 0.000 0.246 18 N C -0.064 175.297 175.510 -0.248 0.000 1.078 18 N CA -0.166 52.743 53.050 -0.234 0.000 0.942 18 N CB 0.486 38.968 38.487 -0.007 0.000 1.140 18 N HN 0.602 nan 8.380 nan 0.000 0.501 19 F N 1.340 121.230 119.950 -0.100 0.000 2.113 19 F HA -0.071 4.457 4.527 0.000 0.000 0.297 19 F C 1.561 177.334 175.800 -0.044 0.000 1.103 19 F CA 0.499 58.447 58.000 -0.087 0.000 1.248 19 F CB -0.050 38.892 39.000 -0.098 0.000 0.999 19 F HN 0.443 nan 8.300 nan 0.000 0.475 20 S N 0.112 115.902 115.700 0.150 0.000 2.399 20 S HA 0.715 5.185 4.470 0.000 0.000 0.301 20 S C -0.283 174.344 174.600 0.046 0.000 1.093 20 S CA -0.026 58.224 58.200 0.083 0.000 1.077 20 S CB 0.488 63.729 63.200 0.068 0.000 0.980 20 S HN 0.355 nan 8.310 nan 0.000 0.494 21 S N 0.823 116.538 115.700 0.025 0.000 2.636 21 S HA 0.995 5.465 4.470 0.000 0.000 0.268 21 S C -0.489 174.113 174.600 0.003 0.000 1.159 21 S CA -0.489 57.727 58.200 0.027 0.000 0.815 21 S CB 0.266 63.485 63.200 0.032 0.000 1.130 21 S HN 2.205 nan 8.310 nan 0.000 0.471 31 I N -1.647 118.957 120.570 0.057 0.000 4.081 31 I HA 0.388 4.558 4.170 0.000 0.000 0.333 31 I C 0.829 177.007 176.117 0.102 0.000 1.413 31 I CA 0.553 61.888 61.300 0.059 0.000 1.110 31 I CB 1.025 39.028 38.000 0.005 0.000 1.082 31 I HN 0.115 nan 8.210 nan 0.000 0.402 32 D N 0.896 121.389 120.400 0.155 0.000 2.349 32 D HA -0.078 4.562 4.640 0.000 0.000 0.224 32 D C 1.743 178.253 176.300 0.350 0.000 1.029 32 D CA 1.024 55.204 54.000 0.300 0.000 0.879 32 D CB -0.348 40.620 40.800 0.279 0.000 0.906 32 D HN 0.519 nan 8.370 nan 0.000 0.528 33 S N -1.094 114.736 115.700 0.216 0.000 2.481 33 S HA -0.125 4.345 4.470 0.000 0.000 0.231 33 S C 1.761 176.459 174.600 0.162 0.000 0.996 33 S CA 0.019 58.323 58.200 0.174 0.000 0.942 33 S CB -1.070 62.194 63.200 0.106 0.000 0.768 33 S HN 0.470 nan 8.310 nan 0.000 0.520 34 W N 2.157 123.411 121.300 -0.077 0.000 2.290 34 W HA -0.250 4.411 4.660 0.000 0.000 0.311 34 W C 1.332 177.707 176.519 -0.240 0.000 1.238 34 W CA 1.850 59.060 57.345 -0.224 0.000 1.255 34 W CB -0.663 28.548 29.460 -0.415 0.000 1.145 34 W HN 0.340 nan 8.180 nan 0.000 0.506 35 F N 0.173 120.228 119.950 0.176 0.000 2.146 35 F HA -0.143 4.384 4.527 0.000 0.000 0.298 35 F C 2.256 178.011 175.800 -0.075 0.000 1.096 35 F CA 1.780 59.787 58.000 0.012 0.000 1.275 35 F CB -0.995 38.079 39.000 0.123 0.000 1.008 35 F HN -0.191 nan 8.300 nan 0.000 0.480 36 E N 0.257 120.546 120.200 0.150 0.000 2.152 36 E HA -0.137 4.214 4.350 0.000 0.000 0.192 36 E C 1.950 178.537 176.600 -0.022 0.000 0.983 36 E CA 1.068 57.504 56.400 0.059 0.000 0.818 36 E CB -0.227 29.514 29.700 0.069 0.000 0.758 36 E HN 0.434 nan 8.360 nan 0.000 0.467 37 E N 0.291 120.450 120.200 -0.068 0.000 2.072 37 E HA -0.130 4.220 4.350 0.000 0.000 0.190 37 E C 1.886 178.369 176.600 -0.195 0.000 0.982 37 E CA 0.777 57.108 56.400 -0.116 0.000 0.803 37 E CB -0.002 29.630 29.700 -0.114 0.000 0.755 37 E HN 0.032 nan 8.360 nan 0.000 0.453 38 K N 0.630 120.825 120.400 -0.342 0.000 2.211 38 K HA -0.070 4.251 4.320 0.000 0.000 0.203 38 K C 1.972 178.439 176.600 -0.221 0.000 1.050 38 K CA 0.946 56.992 56.287 -0.403 0.000 0.945 38 K CB 0.028 32.074 32.500 -0.756 0.000 0.732 38 K HN 0.070 nan 8.250 nan 0.000 0.451 39 A N 0.969 123.704 122.820 -0.143 0.000 1.929 39 A HA -0.067 4.253 4.320 0.000 0.000 0.216 39 A C 1.528 179.074 177.584 -0.062 0.000 1.176 39 A CA 1.170 53.163 52.037 -0.074 0.000 0.628 39 A CB -0.293 18.691 19.000 -0.027 0.000 0.816 39 A HN 0.271 nan 8.150 nan 0.000 0.444 40 N N 0.211 118.873 118.700 -0.064 0.000 2.515 40 N HA 0.087 4.827 4.740 0.000 0.000 0.191 40 N C -0.184 175.295 175.510 -0.051 0.000 1.182 40 N CA 0.219 53.241 53.050 -0.047 0.000 0.879 40 N CB -0.316 38.149 38.487 -0.037 0.000 0.984 40 N HN 0.457 nan 8.380 nan 0.000 0.453 41 L N 1.383 122.565 121.223 -0.068 0.000 2.410 41 L HA 0.201 4.541 4.340 0.000 0.000 0.273 41 L C 1.182 178.026 176.870 -0.044 0.000 1.144 41 L CA -0.211 54.593 54.840 -0.061 0.000 0.863 41 L CB 0.178 42.190 42.059 -0.079 0.000 1.140 41 L HN 0.130 nan 8.230 nan 0.000 0.463 42 E N 0.000 120.179 120.200 -0.034 0.000 2.725 42 E HA 0.000 4.350 4.350 0.000 0.000 0.291 42 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 42 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 42 E HN 0.000 nan 8.360 nan 0.000 0.440