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 1znj_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVEALYLVCG ERGFFYTPKT 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 0.000 175.836 175.800 0.060 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.024 39.000 0.040 0.000 1.145 2 V N 1.871 121.904 119.914 0.198 0.000 2.427 2 V HA -0.299 3.822 4.120 0.002 0.000 0.248 2 V C 2.213 178.439 176.094 0.220 0.000 1.051 2 V CA 2.332 64.747 62.300 0.192 0.000 1.048 2 V CB -0.457 31.446 31.823 0.133 0.000 0.666 2 V HN 0.867 nan 8.190 nan 0.000 0.456 3 N N 1.029 119.845 118.700 0.193 0.000 2.061 3 N HA -0.294 4.447 4.740 0.002 0.000 0.193 3 N C 1.738 177.338 175.510 0.150 0.000 1.030 3 N CA 2.070 55.206 53.050 0.144 0.000 0.856 3 N CB -0.723 37.823 38.487 0.098 0.000 1.023 3 N HN 0.583 nan 8.380 nan 0.000 0.424 4 Q N -1.075 118.839 119.800 0.190 0.000 2.119 4 Q HA -0.145 4.196 4.340 0.002 0.000 0.201 4 Q C 1.933 178.067 176.000 0.225 0.000 0.972 4 Q CA 1.356 57.271 55.803 0.187 0.000 0.847 4 Q CB -0.256 28.610 28.738 0.214 0.000 0.903 4 Q HN 0.580 nan 8.270 nan 0.000 0.433 5 H N 0.811 119.958 119.070 0.129 0.000 2.319 5 H HA -0.099 4.458 4.556 0.003 0.000 0.299 5 H C 1.762 177.136 175.328 0.078 0.000 1.092 5 H CA 1.632 57.739 56.048 0.100 0.000 1.302 5 H CB -0.189 29.621 29.762 0.080 0.000 1.373 5 H HN 0.123 nan 8.280 nan 0.000 0.497 6 L N -1.167 120.094 121.223 0.064 0.000 2.017 6 L HA -0.209 4.132 4.340 0.002 0.000 0.208 6 L C 3.018 179.950 176.870 0.104 0.000 1.073 6 L CA 1.300 56.160 54.840 0.033 0.000 0.745 6 L CB -0.880 41.239 42.059 0.101 0.000 0.894 6 L HN 0.437 nan 8.230 nan 0.000 0.432 7 C N 0.752 120.127 119.300 0.124 0.000 2.413 7 C HA -0.130 4.331 4.460 0.002 0.000 0.276 7 C C 2.922 177.974 174.990 0.104 0.000 1.236 7 C CA 1.094 60.193 59.018 0.135 0.000 1.735 7 C CB -1.274 26.526 27.740 0.099 0.000 2.031 7 C HN 0.659 nan 8.230 nan 0.000 0.474 8 G N -0.417 108.428 108.800 0.075 0.000 2.422 8 G HA2 -0.169 3.792 3.960 0.002 0.000 0.218 8 G HA3 -0.169 3.792 3.960 0.002 0.000 0.218 8 G C 1.895 176.704 174.900 -0.152 0.000 1.146 8 G CA 1.143 46.264 45.100 0.036 0.000 0.769 8 G HN 0.578 nan 8.290 nan 0.000 0.547 9 S N -0.154 115.429 115.700 -0.196 0.000 2.365 9 S HA -0.155 4.316 4.470 0.002 0.000 0.225 9 S C 2.111 176.517 174.600 -0.323 0.000 1.039 9 S CA 1.216 59.233 58.200 -0.305 0.000 1.033 9 S CB -0.405 62.565 63.200 -0.384 0.000 0.887 9 S HN 0.546 nan 8.310 nan 0.000 0.447 10 H N 0.409 119.413 119.070 -0.110 0.000 2.395 10 H HA 0.112 4.667 4.556 -0.001 0.000 0.299 10 H C 2.164 177.438 175.328 -0.091 0.000 1.070 10 H CA 0.995 56.994 56.048 -0.081 0.000 1.356 10 H CB -0.333 29.399 29.762 -0.051 0.000 1.401 10 H HN 0.313 nan 8.280 nan 0.000 0.524 11 L N 0.960 122.184 121.223 0.001 0.000 2.141 11 L HA -0.121 4.220 4.340 0.002 0.000 0.209 11 L C 2.782 179.547 176.870 -0.175 0.000 1.094 11 L CA 0.707 55.524 54.840 -0.039 0.000 0.763 11 L CB -0.279 41.798 42.059 0.030 0.000 0.908 11 L HN 0.137 nan 8.230 nan 0.000 0.437 12 V N -3.441 116.308 119.914 -0.275 0.000 2.427 12 V HA -0.162 3.959 4.120 0.002 0.000 0.248 12 V C 2.305 178.268 176.094 -0.218 0.000 1.051 12 V CA 1.315 63.413 62.300 -0.335 0.000 1.048 12 V CB -0.554 31.080 31.823 -0.316 0.000 0.666 12 V HN 0.339 nan 8.190 nan 0.000 0.456 13 E N 1.433 121.547 120.200 -0.144 0.000 2.072 13 E HA -0.082 4.269 4.350 0.002 0.000 0.191 13 E C 2.437 179.031 176.600 -0.010 0.000 0.985 13 E CA 1.756 58.121 56.400 -0.057 0.000 0.801 13 E CB -0.696 28.957 29.700 -0.078 0.000 0.750 13 E HN 0.705 nan 8.360 nan 0.000 0.452 14 A N 1.228 124.019 122.820 -0.048 0.000 1.902 14 A HA -0.118 4.203 4.320 0.002 0.000 0.217 14 A C 2.405 179.921 177.584 -0.113 0.000 1.181 14 A CA 0.993 53.003 52.037 -0.045 0.000 0.623 14 A CB -0.697 18.280 19.000 -0.038 0.000 0.818 14 A HN 0.172 nan 8.150 nan 0.000 0.443 15 L N -2.020 119.040 121.223 -0.272 0.000 2.046 15 L HA -0.213 4.128 4.340 0.002 0.000 0.208 15 L C 2.574 179.240 176.870 -0.340 0.000 1.077 15 L CA 1.863 56.413 54.840 -0.483 0.000 0.747 15 L CB -0.696 40.718 42.059 -1.074 0.000 0.896 15 L HN 0.611 nan 8.230 nan 0.000 0.432 16 Y N 0.242 120.348 120.300 -0.323 0.000 2.081 16 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 16 Y C 2.438 178.365 175.900 0.045 0.000 1.163 16 Y CA 1.699 59.843 58.100 0.074 0.000 1.135 16 Y CB -0.205 38.314 38.460 0.098 0.000 0.970 16 Y HN -0.024 nan 8.280 nan 0.000 0.498 17 L N -0.728 120.480 121.223 -0.025 0.000 2.027 17 L HA -0.169 4.172 4.340 0.002 0.000 0.206 17 L C 2.506 179.321 176.870 -0.091 0.000 1.074 17 L CA 1.539 56.334 54.840 -0.075 0.000 0.745 17 L CB -1.323 40.760 42.059 0.040 0.000 0.898 17 L HN 0.261 nan 8.230 nan 0.000 0.433 18 V N -1.078 118.795 119.914 -0.068 0.000 2.358 18 V HA -0.287 3.834 4.120 0.002 0.000 0.246 18 V C 2.616 178.685 176.094 -0.042 0.000 1.047 18 V CA 1.562 63.832 62.300 -0.051 0.000 1.035 18 V CB -0.298 31.499 31.823 -0.043 0.000 0.658 18 V HN 0.503 nan 8.190 nan 0.000 0.452 19 C N -0.425 118.857 119.300 -0.031 0.000 2.464 19 C HA 0.343 4.804 4.460 0.002 0.000 0.278 19 C C 2.069 177.046 174.990 -0.021 0.000 1.375 19 C CA 0.029 59.060 59.018 0.023 0.000 1.761 19 C CB -1.383 26.446 27.740 0.148 0.000 1.944 19 C HN 0.797 nan 8.230 nan 0.000 0.509 20 G N 1.436 110.170 108.800 -0.110 0.000 2.652 20 G HA2 -0.476 3.485 3.960 0.002 0.000 0.318 20 G HA3 -0.476 3.485 3.960 0.002 0.000 0.318 20 G C 0.946 175.783 174.900 -0.104 0.000 1.295 20 G CA 1.143 46.148 45.100 -0.159 0.000 0.999 20 G HN 0.536 nan 8.290 nan 0.000 0.548 21 E N 0.476 120.635 120.200 -0.068 0.000 2.136 21 E HA -0.264 4.087 4.350 0.002 0.000 0.202 21 E C 2.495 179.083 176.600 -0.020 0.000 1.019 21 E CA 2.177 58.553 56.400 -0.039 0.000 0.819 21 E CB -0.242 29.442 29.700 -0.027 0.000 0.739 21 E HN 0.654 nan 8.360 nan 0.000 0.458 22 R N 0.390 120.888 120.500 -0.003 0.000 2.120 22 R HA 0.058 4.399 4.340 0.002 0.000 0.234 22 R C 1.393 177.706 176.300 0.023 0.000 1.123 22 R CA 0.514 56.624 56.100 0.017 0.000 0.975 22 R CB -0.631 29.693 30.300 0.039 0.000 0.866 22 R HN 0.360 nan 8.270 nan 0.000 0.446 23 G N 0.702 109.527 108.800 0.042 0.000 2.782 23 G HA2 -0.226 3.735 3.960 0.002 0.000 0.228 23 G HA3 -0.226 3.735 3.960 0.002 0.000 0.228 23 G C -0.322 174.670 174.900 0.155 0.000 1.372 23 G CA -0.108 45.001 45.100 0.015 0.000 0.862 23 G HN 0.374 nan 8.290 nan 0.000 0.547 24 F N -3.711 116.237 119.950 -0.003 0.000 2.779 24 F HA 0.833 5.361 4.527 0.001 0.000 0.316 24 F C -1.336 174.455 175.800 -0.016 0.000 1.164 24 F CA -2.010 56.021 58.000 0.052 0.000 0.924 24 F CB 1.055 40.109 39.000 0.090 0.000 1.348 24 F HN 0.662 nan 8.300 nan 0.000 0.467 25 F N 1.686 121.813 119.950 0.295 0.000 2.482 25 F HA 0.527 5.055 4.527 0.003 0.000 0.331 25 F C -1.401 174.634 175.800 0.391 0.000 1.115 25 F CA -1.200 56.919 58.000 0.199 0.000 0.955 25 F CB 1.721 40.788 39.000 0.111 0.000 1.136 25 F HN 0.546 nan 8.300 nan 0.000 0.452 26 Y N 3.541 124.134 120.300 0.488 0.000 2.376 26 Y HA 0.399 4.951 4.550 0.004 0.000 0.326 26 Y C -0.305 175.788 175.900 0.322 0.000 0.970 26 Y CA -0.774 57.562 58.100 0.393 0.000 1.248 26 Y CB 1.137 39.817 38.460 0.366 0.000 1.117 26 Y HN 0.563 nan 8.280 nan 0.000 0.476 27 T N 5.411 119.871 114.554 -0.157 0.000 3.250 27 T HA 0.313 4.664 4.350 0.002 0.000 0.391 27 T C -1.956 172.528 174.700 -0.360 0.000 1.502 27 T CA -1.607 60.384 62.100 -0.182 0.000 1.320 27 T CB 0.928 69.752 68.868 -0.073 0.000 1.102 27 T HN 0.473 nan 8.240 nan 0.000 0.610 28 P HA 0.036 nan 4.420 nan 0.000 0.212 28 P C 0.996 178.227 177.300 -0.116 0.000 1.180 28 P CA 1.138 64.055 63.100 -0.305 0.000 0.906 28 P CB -0.363 31.276 31.700 -0.101 0.000 0.782 29 K N 1.193 121.559 120.400 -0.055 0.000 1.915 29 K HA 0.377 4.698 4.320 0.002 0.000 0.205 29 K C 0.723 177.300 176.600 -0.038 0.000 1.122 29 K CA 1.388 57.662 56.287 -0.022 0.000 1.308 29 K CB -2.059 30.439 32.500 -0.004 0.000 1.052 29 K HN 0.820 nan 8.250 nan 0.000 0.238 30 T N 0.000 114.531 114.554 -0.039 0.000 3.816 30 T HA 0.000 4.351 4.350 0.002 0.000 0.228 30 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 30 T CB 0.000 nan 68.868 nan 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658