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_H 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 0.000 175.848 175.800 0.080 0.000 0.967 1 F CA 0.000 58.032 58.000 0.053 0.000 1.383 1 F CB 0.000 39.031 39.000 0.052 0.000 1.145 2 V N 1.795 121.834 119.914 0.208 0.000 2.427 2 V HA -0.281 4.124 4.120 0.475 0.000 0.248 2 V C 2.105 178.327 176.094 0.212 0.000 1.051 2 V CA 2.377 64.780 62.300 0.172 0.000 1.048 2 V CB -0.484 31.395 31.823 0.092 0.000 0.666 2 V HN 0.880 nan 8.190 nan 0.000 0.456 3 N N 1.199 120.013 118.700 0.190 0.000 2.104 3 N HA -0.302 4.723 4.740 0.475 0.000 0.190 3 N C 1.840 177.440 175.510 0.151 0.000 1.024 3 N CA 2.198 55.332 53.050 0.141 0.000 0.853 3 N CB -0.820 37.722 38.487 0.091 0.000 1.008 3 N HN 0.658 nan 8.380 nan 0.000 0.424 4 Q N -0.565 119.347 119.800 0.187 0.000 2.167 4 Q HA -0.227 4.398 4.340 0.475 0.000 0.202 4 Q C 2.004 178.116 176.000 0.187 0.000 0.970 4 Q CA 1.324 57.230 55.803 0.172 0.000 0.855 4 Q CB -0.254 28.609 28.738 0.207 0.000 0.911 4 Q HN 0.693 nan 8.270 nan 0.000 0.438 5 H N 0.193 119.346 119.070 0.139 0.000 2.321 5 H HA -0.099 4.528 4.556 0.118 0.000 0.300 5 H C 1.834 177.220 175.328 0.096 0.000 1.087 5 H CA 2.092 58.209 56.048 0.115 0.000 1.319 5 H CB -0.139 29.678 29.762 0.092 0.000 1.379 5 H HN 0.250 nan 8.280 nan 0.000 0.501 6 L N -0.794 120.528 121.223 0.164 0.000 2.046 6 L HA -0.202 4.423 4.340 0.475 0.000 0.208 6 L C 2.979 179.931 176.870 0.136 0.000 1.077 6 L CA 1.113 56.036 54.840 0.139 0.000 0.747 6 L CB -0.755 41.410 42.059 0.177 0.000 0.896 6 L HN 0.502 nan 8.230 nan 0.000 0.432 7 C N 0.731 120.096 119.300 0.109 0.000 2.413 7 C HA -0.130 4.615 4.460 0.475 0.000 0.276 7 C C 2.908 177.941 174.990 0.072 0.000 1.248 7 C CA 1.068 60.144 59.018 0.097 0.000 1.742 7 C CB -1.281 26.503 27.740 0.074 0.000 2.017 7 C HN 0.644 nan 8.230 nan 0.000 0.481 8 G N -0.697 108.118 108.800 0.025 0.000 2.422 8 G HA2 -0.225 4.020 3.960 0.475 0.000 0.218 8 G HA3 -0.225 4.020 3.960 0.475 0.000 0.218 8 G C 1.930 176.690 174.900 -0.234 0.000 1.146 8 G CA 1.235 46.307 45.100 -0.047 0.000 0.769 8 G HN 0.627 nan 8.290 nan 0.000 0.547 9 S N -0.334 115.221 115.700 -0.242 0.000 2.368 9 S HA -0.161 4.594 4.470 0.475 0.000 0.225 9 S C 2.154 176.570 174.600 -0.307 0.000 1.030 9 S CA 1.437 59.452 58.200 -0.308 0.000 0.999 9 S CB -0.469 62.546 63.200 -0.308 0.000 0.844 9 S HN 0.574 nan 8.310 nan 0.000 0.459 10 H N 0.579 119.579 119.070 -0.117 0.000 2.428 10 H HA 0.117 4.957 4.556 0.473 0.000 0.296 10 H C 2.181 177.448 175.328 -0.102 0.000 1.062 10 H CA 1.320 57.317 56.048 -0.085 0.000 1.350 10 H CB -0.251 29.481 29.762 -0.051 0.000 1.403 10 H HN 0.374 nan 8.280 nan 0.000 0.533 11 L N -0.037 121.174 121.223 -0.020 0.000 2.046 11 L HA -0.155 4.470 4.340 0.475 0.000 0.208 11 L C 2.682 179.441 176.870 -0.185 0.000 1.077 11 L CA 0.649 55.450 54.840 -0.065 0.000 0.747 11 L CB -0.392 41.663 42.059 -0.006 0.000 0.896 11 L HN 0.042 nan 8.230 nan 0.000 0.432 12 V N -0.121 119.618 119.914 -0.292 0.000 2.332 12 V HA -0.295 4.110 4.120 0.475 0.000 0.248 12 V C 2.543 178.534 176.094 -0.171 0.000 1.055 12 V CA 2.029 64.147 62.300 -0.303 0.000 1.038 12 V CB -0.327 31.288 31.823 -0.347 0.000 0.651 12 V HN 0.443 nan 8.190 nan 0.000 0.450 13 E N 0.269 120.394 120.200 -0.125 0.000 2.107 13 E HA -0.090 4.545 4.350 0.475 0.000 0.191 13 E C 2.098 178.700 176.600 0.003 0.000 0.982 13 E CA 1.418 57.798 56.400 -0.033 0.000 0.809 13 E CB -0.394 29.269 29.700 -0.062 0.000 0.756 13 E HN 0.526 nan 8.360 nan 0.000 0.459 14 A N 0.388 123.175 122.820 -0.056 0.000 1.898 14 A HA -0.078 4.527 4.320 0.475 0.000 0.216 14 A C 2.276 179.778 177.584 -0.138 0.000 1.181 14 A CA 1.180 53.181 52.037 -0.060 0.000 0.620 14 A CB -0.671 18.301 19.000 -0.048 0.000 0.819 14 A HN 0.321 nan 8.150 nan 0.000 0.442 15 L N -1.920 119.127 121.223 -0.294 0.000 2.046 15 L HA -0.212 4.413 4.340 0.475 0.000 0.208 15 L C 2.600 179.206 176.870 -0.440 0.000 1.077 15 L CA 1.828 56.340 54.840 -0.547 0.000 0.747 15 L CB -0.699 40.651 42.059 -1.180 0.000 0.896 15 L HN 0.599 nan 8.230 nan 0.000 0.432 16 Y N 0.864 120.951 120.300 -0.354 0.000 2.128 16 Y HA -0.267 4.569 4.550 0.477 0.000 0.284 16 Y C 2.294 178.201 175.900 0.011 0.000 1.154 16 Y CA 1.595 59.723 58.100 0.048 0.000 1.149 16 Y CB -0.268 38.255 38.460 0.104 0.000 0.976 16 Y HN 0.001 nan 8.280 nan 0.000 0.505 17 L N -1.388 119.776 121.223 -0.098 0.000 2.027 17 L HA -0.183 4.442 4.340 0.475 0.000 0.206 17 L C 2.342 179.124 176.870 -0.146 0.000 1.074 17 L CA 1.150 55.893 54.840 -0.161 0.000 0.745 17 L CB -0.790 41.245 42.059 -0.039 0.000 0.898 17 L HN 0.086 nan 8.230 nan 0.000 0.433 18 V N -1.071 118.777 119.914 -0.111 0.000 2.379 18 V HA -0.252 4.153 4.120 0.475 0.000 0.245 18 V C 2.457 178.507 176.094 -0.072 0.000 1.044 18 V CA 1.594 63.844 62.300 -0.084 0.000 1.036 18 V CB -0.387 31.390 31.823 -0.076 0.000 0.664 18 V HN 0.549 nan 8.190 nan 0.000 0.453 19 C N -0.300 118.958 119.300 -0.071 0.000 2.464 19 C HA 0.372 5.117 4.460 0.475 0.000 0.278 19 C C 2.032 177.012 174.990 -0.017 0.000 1.375 19 C CA 0.106 59.123 59.018 -0.001 0.000 1.761 19 C CB -1.354 26.453 27.740 0.111 0.000 1.944 19 C HN 0.808 nan 8.230 nan 0.000 0.509 20 G N 1.064 109.808 108.800 -0.094 0.000 2.596 20 G HA2 -0.344 3.901 3.960 0.475 0.000 0.295 20 G HA3 -0.344 3.901 3.960 0.475 0.000 0.295 20 G C 0.608 175.473 174.900 -0.059 0.000 1.240 20 G CA 0.691 45.718 45.100 -0.122 0.000 0.985 20 G HN 0.503 nan 8.290 nan 0.000 0.555 21 E N 0.679 120.855 120.200 -0.041 0.000 2.331 21 E HA -0.108 4.527 4.350 0.475 0.000 0.199 21 E C 2.687 179.286 176.600 -0.001 0.000 1.008 21 E CA 1.017 57.406 56.400 -0.018 0.000 0.843 21 E CB -0.080 29.610 29.700 -0.016 0.000 0.761 21 E HN 0.499 nan 8.360 nan 0.000 0.507 22 R N 0.264 120.772 120.500 0.014 0.000 2.115 22 R HA 0.017 4.642 4.340 0.475 0.000 0.226 22 R C 1.256 177.581 176.300 0.043 0.000 1.100 22 R CA 0.541 56.660 56.100 0.032 0.000 0.980 22 R CB -0.197 30.131 30.300 0.047 0.000 0.875 22 R HN 0.166 nan 8.270 nan 0.000 0.445 23 G N 0.718 109.567 108.800 0.081 0.000 2.750 23 G HA2 -0.239 4.006 3.960 0.475 0.000 0.228 23 G HA3 -0.239 4.006 3.960 0.475 0.000 0.228 23 G C -0.365 174.666 174.900 0.219 0.000 1.367 23 G CA -0.077 45.074 45.100 0.085 0.000 0.871 23 G HN 0.377 nan 8.290 nan 0.000 0.560 24 F N -3.849 116.063 119.950 -0.064 0.000 2.770 24 F HA 0.751 5.555 4.527 0.461 0.000 0.313 24 F C -1.314 174.433 175.800 -0.089 0.000 1.154 24 F CA -2.166 55.829 58.000 -0.009 0.000 0.923 24 F CB 0.619 39.665 39.000 0.076 0.000 1.301 24 F HN 0.589 nan 8.300 nan 0.000 0.449 25 F N 1.984 122.077 119.950 0.239 0.000 2.436 25 F HA 0.481 5.288 4.527 0.467 0.000 0.340 25 F C -0.905 175.107 175.800 0.354 0.000 1.113 25 F CA -0.805 57.284 58.000 0.149 0.000 1.022 25 F CB 1.591 40.645 39.000 0.090 0.000 1.128 25 F HN 0.572 nan 8.300 nan 0.000 0.466 26 Y N 3.055 123.575 120.300 0.368 0.000 2.478 26 Y HA 0.380 5.170 4.550 0.401 0.000 0.329 26 Y C -0.064 175.968 175.900 0.220 0.000 0.967 26 Y CA -1.183 57.113 58.100 0.327 0.000 1.255 26 Y CB 0.894 39.547 38.460 0.321 0.000 1.103 26 Y HN 0.561 nan 8.280 nan 0.000 0.497 27 T N 4.917 119.326 114.554 -0.241 0.000 3.154 27 T HA 0.337 4.972 4.350 0.475 0.000 0.381 27 T C -2.000 172.467 174.700 -0.389 0.000 1.368 27 T CA -2.038 59.927 62.100 -0.226 0.000 1.155 27 T CB 1.068 69.883 68.868 -0.088 0.000 1.120 27 T HN 0.422 nan 8.240 nan 0.000 0.570 28 P HA -0.008 nan 4.420 nan 0.000 0.217 28 P C 0.733 177.946 177.300 -0.145 0.000 1.148 28 P CA 1.609 64.502 63.100 -0.345 0.000 0.834 28 P CB 0.015 31.633 31.700 -0.138 0.000 0.783 29 K N 0.000 120.336 120.400 -0.106 0.000 0.000 29 K HA 0.000 4.605 4.320 0.475 0.000 0.000 29 K CA 0.000 56.254 56.287 -0.055 0.000 0.000 29 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000