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 1m5a_1_D DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKA 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 0.000 175.776 175.800 -0.041 0.000 0.967 1 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 1 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 2 V N 0.432 120.483 119.914 0.228 0.000 3.590 2 V HA 0.021 4.133 4.120 -0.014 0.000 0.272 2 V C 0.414 176.538 176.094 0.051 0.000 1.233 2 V CA 0.529 62.892 62.300 0.106 0.000 1.182 2 V CB -2.160 29.734 31.823 0.117 0.000 0.901 2 V HN 0.624 nan 8.190 nan 0.000 0.485 3 N N 1.659 120.361 118.700 0.003 0.000 2.458 3 N HA 0.030 4.761 4.740 -0.014 0.000 0.258 3 N C -0.067 175.370 175.510 -0.122 0.000 1.219 3 N CA 0.405 53.407 53.050 -0.080 0.000 0.902 3 N CB 0.446 38.818 38.487 -0.191 0.000 1.076 3 N HN 0.585 nan 8.380 nan 0.000 0.455 4 Q N 1.146 120.890 119.800 -0.094 0.000 2.256 4 Q HA 0.190 4.522 4.340 -0.014 0.000 0.232 4 Q C -0.450 175.455 176.000 -0.158 0.000 0.965 4 Q CA -0.642 55.118 55.803 -0.071 0.000 0.908 4 Q CB 0.639 29.366 28.738 -0.017 0.000 1.209 4 Q HN 0.659 nan 8.270 nan 0.000 0.489 5 H N 2.066 121.113 119.070 -0.039 0.000 2.722 5 H HA 0.188 4.734 4.556 -0.017 0.000 0.328 5 H C -0.709 174.600 175.328 -0.033 0.000 1.067 5 H CA 0.151 56.180 56.048 -0.032 0.000 1.447 5 H CB 0.437 30.187 29.762 -0.021 0.000 1.469 5 H HN 0.376 nan 8.280 nan 0.000 0.544 6 L N 4.058 125.314 121.223 0.055 0.000 2.294 6 L HA 0.279 4.610 4.340 -0.014 0.000 0.283 6 L C -0.506 176.414 176.870 0.084 0.000 1.015 6 L CA -0.424 54.446 54.840 0.050 0.000 0.831 6 L CB 1.059 43.119 42.059 0.001 0.000 1.217 6 L HN 0.559 nan 8.230 nan 0.000 0.420 7 C N 2.676 122.048 119.300 0.119 0.000 2.455 7 C HA 0.910 5.361 4.460 -0.014 0.000 0.320 7 C C 1.042 176.090 174.990 0.097 0.000 1.226 7 C CA -0.047 59.041 59.018 0.117 0.000 1.569 7 C CB 0.663 28.474 27.740 0.119 0.000 2.200 7 C HN 1.107 nan 8.230 nan 0.000 0.491 8 G N 2.884 111.710 108.800 0.042 0.000 2.512 8 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.254 8 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.254 8 G C 1.128 175.920 174.900 -0.179 0.000 1.199 8 G CA 0.753 45.830 45.100 -0.038 0.000 0.941 8 G HN 1.521 nan 8.290 nan 0.000 0.569 9 S N -0.718 114.844 115.700 -0.230 0.000 2.447 9 S HA -0.097 4.365 4.470 -0.014 0.000 0.233 9 S C 1.741 176.150 174.600 -0.320 0.000 1.006 9 S CA 1.960 59.980 58.200 -0.300 0.000 0.957 9 S CB -0.413 62.595 63.200 -0.320 0.000 0.773 9 S HN 0.726 nan 8.310 nan 0.000 0.507 10 H N 0.595 119.616 119.070 -0.082 0.000 2.462 10 H HA 0.146 4.685 4.556 -0.029 0.000 0.292 10 H C 2.066 177.330 175.328 -0.106 0.000 1.049 10 H CA 1.201 57.205 56.048 -0.073 0.000 1.334 10 H CB -0.365 29.372 29.762 -0.042 0.000 1.404 10 H HN 0.378 nan 8.280 nan 0.000 0.544 11 L N 1.645 122.853 121.223 -0.025 0.000 2.083 11 L HA -0.118 4.213 4.340 -0.014 0.000 0.209 11 L C 2.425 179.142 176.870 -0.255 0.000 1.083 11 L CA 1.136 55.910 54.840 -0.109 0.000 0.752 11 L CB -0.686 41.328 42.059 -0.076 0.000 0.899 11 L HN 0.140 nan 8.230 nan 0.000 0.433 12 V N -4.093 115.615 119.914 -0.344 0.000 2.719 12 V HA -0.058 4.054 4.120 -0.014 0.000 0.252 12 V C 2.296 178.257 176.094 -0.221 0.000 1.065 12 V CA 1.101 63.181 62.300 -0.367 0.000 1.086 12 V CB -0.793 30.851 31.823 -0.299 0.000 0.700 12 V HN 0.379 nan 8.190 nan 0.000 0.467 13 E N 1.598 121.726 120.200 -0.121 0.000 2.058 13 E HA -0.176 4.166 4.350 -0.014 0.000 0.194 13 E C 2.426 179.024 176.600 -0.004 0.000 0.997 13 E CA 1.808 58.200 56.400 -0.013 0.000 0.801 13 E CB -0.473 29.234 29.700 0.012 0.000 0.746 13 E HN 0.705 nan 8.360 nan 0.000 0.450 14 A N 1.227 124.000 122.820 -0.079 0.000 1.902 14 A HA -0.129 4.183 4.320 -0.014 0.000 0.217 14 A C 2.348 179.805 177.584 -0.211 0.000 1.181 14 A CA 0.971 52.947 52.037 -0.101 0.000 0.623 14 A CB -0.662 18.287 19.000 -0.085 0.000 0.818 14 A HN 0.167 nan 8.150 nan 0.000 0.443 15 L N -1.972 119.014 121.223 -0.396 0.000 2.141 15 L HA -0.172 4.160 4.340 -0.014 0.000 0.209 15 L C 2.561 179.038 176.870 -0.655 0.000 1.094 15 L CA 1.598 56.020 54.840 -0.697 0.000 0.763 15 L CB -0.488 40.721 42.059 -1.417 0.000 0.908 15 L HN 0.647 nan 8.230 nan 0.000 0.437 16 Y N 0.412 120.406 120.300 -0.509 0.000 2.114 16 Y HA -0.319 4.231 4.550 0.001 0.000 0.284 16 Y C 2.349 178.240 175.900 -0.015 0.000 1.143 16 Y CA 1.644 59.729 58.100 -0.026 0.000 1.135 16 Y CB -0.374 38.132 38.460 0.077 0.000 0.980 16 Y HN 0.010 nan 8.280 nan 0.000 0.499 17 L N 0.176 121.292 121.223 -0.179 0.000 1.997 17 L HA -0.222 4.109 4.340 -0.014 0.000 0.216 17 L C 2.728 179.477 176.870 -0.202 0.000 1.074 17 L CA 2.417 57.151 54.840 -0.178 0.000 0.763 17 L CB -1.253 40.783 42.059 -0.037 0.000 0.890 17 L HN 0.379 nan 8.230 nan 0.000 0.434 18 V N -3.622 116.189 119.914 -0.172 0.000 2.295 18 V HA -0.272 3.840 4.120 -0.014 0.000 0.246 18 V C 2.196 178.217 176.094 -0.122 0.000 1.049 18 V CA 1.999 64.219 62.300 -0.133 0.000 1.024 18 V CB -1.386 30.365 31.823 -0.121 0.000 0.648 18 V HN 0.562 nan 8.190 nan 0.000 0.447 19 C N 0.349 119.569 119.300 -0.132 0.000 2.513 19 C HA 0.559 5.010 4.460 -0.014 0.000 0.292 19 C C 2.379 177.331 174.990 -0.063 0.000 1.359 19 C CA 0.323 59.320 59.018 -0.036 0.000 1.778 19 C CB -0.766 27.040 27.740 0.111 0.000 2.180 19 C HN 1.046 nan 8.230 nan 0.000 0.509 20 G N 2.277 110.952 108.800 -0.208 0.000 2.685 20 G HA2 -0.423 3.528 3.960 -0.014 0.000 0.329 20 G HA3 -0.423 3.528 3.960 -0.014 0.000 0.329 20 G C 0.962 175.817 174.900 -0.074 0.000 1.271 20 G CA 1.074 45.990 45.100 -0.307 0.000 1.003 20 G HN 0.651 nan 8.290 nan 0.000 0.549 21 E N 1.005 121.176 120.200 -0.048 0.000 2.265 21 E HA -0.105 4.236 4.350 -0.014 0.000 0.196 21 E C 2.351 178.962 176.600 0.019 0.000 0.996 21 E CA 1.240 57.641 56.400 0.002 0.000 0.832 21 E CB -0.212 29.489 29.700 0.001 0.000 0.756 21 E HN 0.673 nan 8.360 nan 0.000 0.491 22 R N 1.103 121.617 120.500 0.024 0.000 2.189 22 R HA 0.047 4.378 4.340 -0.014 0.000 0.223 22 R C 1.139 177.478 176.300 0.065 0.000 1.092 22 R CA 0.575 56.701 56.100 0.044 0.000 0.989 22 R CB -0.423 29.908 30.300 0.051 0.000 0.876 22 R HN 0.306 nan 8.270 nan 0.000 0.457 23 G N 0.705 109.552 108.800 0.079 0.000 2.829 23 G HA2 -0.195 3.757 3.960 -0.014 0.000 0.628 23 G HA3 -0.195 3.757 3.960 -0.014 0.000 0.628 23 G C -0.414 174.591 174.900 0.174 0.000 1.412 23 G CA -0.178 44.949 45.100 0.045 0.000 0.864 23 G HN 0.329 nan 8.290 nan 0.000 0.544 24 F N -2.136 117.856 119.950 0.070 0.000 2.779 24 F HA 0.844 5.360 4.527 -0.019 0.000 0.316 24 F C -0.809 175.066 175.800 0.125 0.000 1.164 24 F CA -2.201 55.808 58.000 0.016 0.000 0.924 24 F CB 0.785 39.742 39.000 -0.072 0.000 1.348 24 F HN 1.202 nan 8.300 nan 0.000 0.467 25 F N 0.654 120.825 119.950 0.368 0.000 2.551 25 F HA 0.706 5.227 4.527 -0.009 0.000 0.316 25 F C -1.800 174.293 175.800 0.488 0.000 1.089 25 F CA -1.707 56.451 58.000 0.263 0.000 0.915 25 F CB 1.363 40.436 39.000 0.121 0.000 1.186 25 F HN 0.677 nan 8.300 nan 0.000 0.456 26 Y N 2.853 123.379 120.300 0.376 0.000 2.388 26 Y HA 0.563 5.117 4.550 0.005 0.000 0.328 26 Y C -0.597 175.438 175.900 0.224 0.000 0.963 26 Y CA -1.276 56.978 58.100 0.258 0.000 1.240 26 Y CB 1.359 39.991 38.460 0.287 0.000 1.118 26 Y HN 0.815 nan 8.280 nan 0.000 0.484 27 T N 5.108 119.517 114.554 -0.241 0.000 3.226 27 T HA 0.289 4.631 4.350 -0.014 0.000 0.378 27 T C -2.260 172.271 174.700 -0.282 0.000 1.380 27 T CA -1.816 60.166 62.100 -0.197 0.000 1.396 27 T CB 1.066 69.994 68.868 0.100 0.000 1.044 27 T HN 0.360 nan 8.240 nan 0.000 0.586 28 P HA -0.099 nan 4.420 nan 0.000 0.218 28 P C 1.317 178.547 177.300 -0.116 0.000 1.146 28 P CA 0.898 63.826 63.100 -0.287 0.000 0.813 28 P CB 0.296 31.837 31.700 -0.265 0.000 0.778 29 K N -0.492 119.851 120.400 -0.095 0.000 2.296 29 K HA 0.070 4.382 4.320 -0.014 0.000 0.200 29 K C 1.057 177.641 176.600 -0.027 0.000 1.048 29 K CA 0.204 56.464 56.287 -0.045 0.000 0.966 29 K CB -0.233 32.247 32.500 -0.033 0.000 0.754 29 K HN 0.046 nan 8.250 nan 0.000 0.466 30 A N 0.000 122.807 122.820 -0.022 0.000 2.254 30 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 30 A CA 0.000 52.042 52.037 0.008 0.000 0.836 30 A CB 0.000 19.029 19.000 0.049 0.000 0.831 30 A HN 0.000 nan 8.150 nan 0.000 0.486