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 2r34_1_D 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 0.000 175.782 175.800 -0.031 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.028 0.000 1.383 1 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 2 V N 3.173 122.908 119.914 -0.298 0.000 2.763 2 V HA 0.130 4.253 4.120 0.004 0.000 0.306 2 V C -0.288 175.833 176.094 0.044 0.000 1.059 2 V CA 0.225 62.442 62.300 -0.139 0.000 1.138 2 V CB 0.805 32.485 31.823 -0.239 0.000 0.940 2 V HN 0.660 nan 8.190 nan 0.000 0.489 3 N N 4.557 123.256 118.700 -0.001 0.000 3.044 3 N HA 0.379 5.121 4.740 0.004 0.000 0.254 3 N C -0.731 174.748 175.510 -0.052 0.000 1.253 3 N CA -0.440 52.606 53.050 -0.008 0.000 0.944 3 N CB 0.385 38.862 38.487 -0.015 0.000 1.217 3 N HN 0.848 nan 8.380 nan 0.000 0.498 4 Q N -0.384 119.384 119.800 -0.053 0.000 2.511 4 Q HA 0.403 4.745 4.340 0.004 0.000 0.289 4 Q C -1.058 174.886 176.000 -0.093 0.000 1.021 4 Q CA -0.945 54.810 55.803 -0.080 0.000 0.785 4 Q CB 1.099 29.821 28.738 -0.027 0.000 1.472 4 Q HN 0.216 nan 8.270 nan 0.000 0.411 5 H N 1.167 120.242 119.070 0.008 0.000 3.046 5 H HA 0.174 4.732 4.556 0.004 0.000 0.303 5 H C -0.686 174.651 175.328 0.016 0.000 1.002 5 H CA 0.467 56.525 56.048 0.016 0.000 1.460 5 H CB 0.276 30.044 29.762 0.010 0.000 1.493 5 H HN 0.387 nan 8.280 nan 0.000 0.559 6 L N 4.694 125.999 121.223 0.137 0.000 2.295 6 L HA 0.278 4.620 4.340 0.004 0.000 0.281 6 L C -0.316 176.633 176.870 0.132 0.000 1.018 6 L CA -0.231 54.680 54.840 0.117 0.000 0.841 6 L CB 0.954 43.078 42.059 0.108 0.000 1.218 6 L HN 0.557 nan 8.230 nan 0.000 0.424 7 C N 1.863 121.251 119.300 0.148 0.000 2.889 7 C HA 0.890 5.353 4.460 0.004 0.000 0.307 7 C C 1.169 176.244 174.990 0.143 0.000 1.251 7 C CA 0.127 59.227 59.018 0.138 0.000 1.593 7 C CB 1.203 29.012 27.740 0.115 0.000 2.104 7 C HN 1.075 nan 8.230 nan 0.000 0.476 8 G N 2.318 111.186 108.800 0.113 0.000 2.591 8 G HA2 -0.332 3.630 3.960 0.004 0.000 0.298 8 G HA3 -0.332 3.630 3.960 0.004 0.000 0.298 8 G C 1.207 176.082 174.900 -0.040 0.000 1.195 8 G CA 1.247 46.385 45.100 0.063 0.000 0.989 8 G HN 1.646 nan 8.290 nan 0.000 0.551 9 S N -0.619 115.004 115.700 -0.128 0.000 2.496 9 S HA 0.019 4.491 4.470 0.004 0.000 0.224 9 S C 1.776 176.224 174.600 -0.253 0.000 0.996 9 S CA 1.478 59.541 58.200 -0.228 0.000 0.927 9 S CB -0.381 62.668 63.200 -0.252 0.000 0.774 9 S HN 0.718 nan 8.310 nan 0.000 0.524 10 H N 0.860 119.901 119.070 -0.048 0.000 2.387 10 H HA 0.055 4.614 4.556 0.005 0.000 0.299 10 H C 2.082 177.382 175.328 -0.047 0.000 1.090 10 H CA 1.548 57.575 56.048 -0.034 0.000 1.332 10 H CB -0.310 29.447 29.762 -0.007 0.000 1.386 10 H HN 0.403 nan 8.280 nan 0.000 0.516 11 L N 0.715 121.955 121.223 0.028 0.000 2.131 11 L HA -0.048 4.295 4.340 0.004 0.000 0.206 11 L C 2.331 179.100 176.870 -0.168 0.000 1.087 11 L CA 0.883 55.713 54.840 -0.016 0.000 0.767 11 L CB -0.680 41.392 42.059 0.021 0.000 0.917 11 L HN -0.093 nan 8.230 nan 0.000 0.441 12 V N 0.086 119.826 119.914 -0.289 0.000 2.231 12 V HA -0.320 3.802 4.120 0.004 0.000 0.248 12 V C 2.689 178.607 176.094 -0.293 0.000 1.054 12 V CA 2.092 64.152 62.300 -0.399 0.000 1.015 12 V CB -0.771 30.812 31.823 -0.400 0.000 0.638 12 V HN 0.502 nan 8.190 nan 0.000 0.444 13 E N 0.369 120.480 120.200 -0.148 0.000 2.077 13 E HA -0.176 4.177 4.350 0.004 0.000 0.193 13 E C 2.137 178.750 176.600 0.022 0.000 0.989 13 E CA 1.618 57.996 56.400 -0.036 0.000 0.800 13 E CB -0.603 29.081 29.700 -0.027 0.000 0.746 13 E HN 0.526 nan 8.360 nan 0.000 0.452 14 A N 0.440 123.264 122.820 0.006 0.000 1.883 14 A HA -0.187 4.135 4.320 0.004 0.000 0.217 14 A C 2.355 179.887 177.584 -0.086 0.000 1.186 14 A CA 1.646 53.724 52.037 0.069 0.000 0.624 14 A CB -0.896 18.194 19.000 0.149 0.000 0.822 14 A HN 0.341 nan 8.150 nan 0.000 0.444 15 L N -2.252 118.787 121.223 -0.307 0.000 2.012 15 L HA -0.238 4.105 4.340 0.004 0.000 0.210 15 L C 2.565 179.117 176.870 -0.530 0.000 1.073 15 L CA 1.984 56.484 54.840 -0.568 0.000 0.748 15 L CB -0.720 40.712 42.059 -1.045 0.000 0.891 15 L HN 0.584 nan 8.230 nan 0.000 0.431 16 Y N 0.518 120.459 120.300 -0.597 0.000 2.069 16 Y HA -0.359 4.192 4.550 0.002 0.000 0.278 16 Y C 2.396 178.292 175.900 -0.007 0.000 1.175 16 Y CA 2.169 60.202 58.100 -0.111 0.000 1.134 16 Y CB -0.316 38.146 38.460 0.003 0.000 0.965 16 Y HN 0.093 nan 8.280 nan 0.000 0.498 17 L N -0.952 120.248 121.223 -0.038 0.000 2.093 17 L HA -0.089 4.254 4.340 0.004 0.000 0.208 17 L C 2.134 178.976 176.870 -0.047 0.000 1.085 17 L CA 1.481 56.302 54.840 -0.032 0.000 0.755 17 L CB -0.692 41.432 42.059 0.107 0.000 0.904 17 L HN 0.154 nan 8.230 nan 0.000 0.435 18 V N -1.483 118.393 119.914 -0.064 0.000 2.379 18 V HA -0.231 3.891 4.120 0.004 0.000 0.243 18 V C 2.420 178.451 176.094 -0.104 0.000 1.035 18 V CA 1.685 63.923 62.300 -0.103 0.000 1.035 18 V CB -0.053 31.633 31.823 -0.230 0.000 0.673 18 V HN 0.607 nan 8.190 nan 0.000 0.457 19 C N -0.468 118.772 119.300 -0.099 0.000 2.475 19 C HA 0.385 4.848 4.460 0.004 0.000 0.279 19 C C 1.983 176.952 174.990 -0.034 0.000 1.322 19 C CA 0.276 59.270 59.018 -0.039 0.000 1.734 19 C CB -1.117 26.654 27.740 0.053 0.000 2.005 19 C HN 0.832 nan 8.230 nan 0.000 0.495 20 G N 0.730 109.476 108.800 -0.090 0.000 2.561 20 G HA2 -0.342 3.621 3.960 0.004 0.000 0.289 20 G HA3 -0.342 3.621 3.960 0.004 0.000 0.289 20 G C 0.624 175.477 174.900 -0.078 0.000 1.169 20 G CA 0.675 45.694 45.100 -0.134 0.000 0.980 20 G HN 0.442 nan 8.290 nan 0.000 0.550 21 E N 0.701 120.872 120.200 -0.048 0.000 2.208 21 E HA -0.020 4.333 4.350 0.004 0.000 0.193 21 E C 2.778 179.380 176.600 0.004 0.000 0.988 21 E CA 0.876 57.263 56.400 -0.021 0.000 0.828 21 E CB -0.050 29.641 29.700 -0.015 0.000 0.763 21 E HN 0.494 nan 8.360 nan 0.000 0.478 22 R N 0.087 120.595 120.500 0.012 0.000 2.115 22 R HA 0.032 4.375 4.340 0.004 0.000 0.230 22 R C 1.162 177.497 176.300 0.057 0.000 1.111 22 R CA 0.631 56.752 56.100 0.034 0.000 0.976 22 R CB -0.108 30.215 30.300 0.038 0.000 0.870 22 R HN 0.158 nan 8.270 nan 0.000 0.445 23 G N 0.396 109.248 108.800 0.087 0.000 2.660 23 G HA2 -0.146 3.817 3.960 0.004 0.000 0.247 23 G HA3 -0.146 3.817 3.960 0.004 0.000 0.247 23 G C -0.574 174.457 174.900 0.220 0.000 1.328 23 G CA -0.322 44.840 45.100 0.103 0.000 0.884 23 G HN 0.333 nan 8.290 nan 0.000 0.531 24 F N -2.454 117.535 119.950 0.066 0.000 2.773 24 F HA 0.796 5.325 4.527 0.003 0.000 0.314 24 F C -0.809 175.065 175.800 0.124 0.000 1.160 24 F CA -1.768 56.234 58.000 0.004 0.000 0.920 24 F CB 0.876 39.835 39.000 -0.068 0.000 1.323 24 F HN 1.244 nan 8.300 nan 0.000 0.457 25 F N 0.870 121.018 119.950 0.331 0.000 2.520 25 F HA 0.729 5.259 4.527 0.004 0.000 0.322 25 F C -1.871 174.177 175.800 0.413 0.000 1.103 25 F CA -1.607 56.538 58.000 0.241 0.000 0.926 25 F CB 1.501 40.569 39.000 0.113 0.000 1.154 25 F HN 0.682 nan 8.300 nan 0.000 0.453 26 Y N 3.229 123.735 120.300 0.343 0.000 2.447 26 Y HA 0.547 5.100 4.550 0.006 0.000 0.325 26 Y C -0.784 175.246 175.900 0.217 0.000 0.976 26 Y CA -0.942 57.313 58.100 0.258 0.000 1.280 26 Y CB 1.408 40.049 38.460 0.302 0.000 1.104 26 Y HN 0.851 nan 8.280 nan 0.000 0.486 27 T N 4.445 118.917 114.554 -0.136 0.000 2.991 27 T HA 0.363 4.716 4.350 0.004 0.000 0.347 27 T C -2.284 172.238 174.700 -0.297 0.000 1.122 27 T CA -1.548 60.452 62.100 -0.167 0.000 1.062 27 T CB 1.281 70.168 68.868 0.033 0.000 1.043 27 T HN 0.533 nan 8.240 nan 0.000 0.491 28 P HA 0.310 nan 4.420 nan 0.000 0.257 28 P C 0.352 177.570 177.300 -0.136 0.000 1.325 28 P CA 0.007 62.897 63.100 -0.349 0.000 0.850 28 P CB -0.037 31.421 31.700 -0.404 0.000 1.324 29 K N 0.000 120.344 120.400 -0.094 0.000 0.000 29 K HA 0.000 4.323 4.320 0.004 0.000 0.000 29 K CA 0.000 56.260 56.287 -0.045 0.000 0.000 29 K CB 0.000 32.480 32.500 -0.033 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000