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_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 0.000 175.843 175.800 0.072 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.030 39.000 0.050 0.000 1.145 2 V N 1.421 121.371 119.914 0.059 0.000 2.515 2 V HA -0.204 3.920 4.120 0.007 0.000 0.250 2 V C 2.115 178.279 176.094 0.116 0.000 1.058 2 V CA 2.374 64.733 62.300 0.099 0.000 1.064 2 V CB -0.292 31.566 31.823 0.059 0.000 0.675 2 V HN 0.886 nan 8.190 nan 0.000 0.461 3 N N 0.198 118.945 118.700 0.079 0.000 2.149 3 N HA -0.200 4.544 4.740 0.007 0.000 0.188 3 N C 1.916 177.474 175.510 0.081 0.000 1.019 3 N CA 1.400 54.490 53.050 0.067 0.000 0.857 3 N CB -0.154 38.358 38.487 0.042 0.000 0.997 3 N HN 0.602 nan 8.380 nan 0.000 0.426 4 Q N -0.061 119.796 119.800 0.094 0.000 2.119 4 Q HA -0.149 4.196 4.340 0.007 0.000 0.201 4 Q C 1.807 177.888 176.000 0.135 0.000 0.972 4 Q CA 0.994 56.860 55.803 0.104 0.000 0.847 4 Q CB -0.293 28.505 28.738 0.099 0.000 0.903 4 Q HN 0.504 nan 8.270 nan 0.000 0.433 5 H N 0.816 119.923 119.070 0.062 0.000 2.319 5 H HA -0.131 4.427 4.556 0.003 0.000 0.299 5 H C 1.768 177.132 175.328 0.061 0.000 1.092 5 H CA 1.391 57.476 56.048 0.062 0.000 1.302 5 H CB 0.017 29.806 29.762 0.045 0.000 1.373 5 H HN 0.048 nan 8.280 nan 0.000 0.497 6 L N -0.344 120.916 121.223 0.062 0.000 2.027 6 L HA -0.156 4.188 4.340 0.007 0.000 0.206 6 L C 3.069 179.996 176.870 0.095 0.000 1.074 6 L CA 1.629 56.501 54.840 0.053 0.000 0.745 6 L CB -1.517 40.600 42.059 0.096 0.000 0.898 6 L HN 0.513 nan 8.230 nan 0.000 0.433 7 C N -0.089 119.256 119.300 0.074 0.000 2.413 7 C HA -0.110 4.354 4.460 0.007 0.000 0.276 7 C C 2.932 177.960 174.990 0.063 0.000 1.248 7 C CA 0.904 59.965 59.018 0.072 0.000 1.742 7 C CB -1.375 26.395 27.740 0.049 0.000 2.017 7 C HN 0.629 nan 8.230 nan 0.000 0.481 8 G N -0.647 108.169 108.800 0.026 0.000 2.450 8 G HA2 -0.242 3.722 3.960 0.007 0.000 0.220 8 G HA3 -0.242 3.722 3.960 0.007 0.000 0.220 8 G C 1.934 176.723 174.900 -0.185 0.000 1.130 8 G CA 1.293 46.383 45.100 -0.017 0.000 0.760 8 G HN 0.630 nan 8.290 nan 0.000 0.557 9 S N -0.414 115.170 115.700 -0.192 0.000 2.383 9 S HA -0.115 4.359 4.470 0.007 0.000 0.227 9 S C 2.121 176.558 174.600 -0.272 0.000 1.026 9 S CA 1.240 59.278 58.200 -0.269 0.000 0.981 9 S CB -0.466 62.565 63.200 -0.283 0.000 0.818 9 S HN 0.595 nan 8.310 nan 0.000 0.472 10 H N 0.560 119.550 119.070 -0.132 0.000 2.395 10 H HA 0.094 4.650 4.556 0.001 0.000 0.299 10 H C 2.196 177.454 175.328 -0.117 0.000 1.070 10 H CA 1.367 57.353 56.048 -0.102 0.000 1.356 10 H CB -0.240 29.481 29.762 -0.068 0.000 1.401 10 H HN 0.359 nan 8.280 nan 0.000 0.524 11 L N 0.977 122.191 121.223 -0.015 0.000 2.046 11 L HA -0.156 4.188 4.340 0.007 0.000 0.208 11 L C 2.829 179.571 176.870 -0.213 0.000 1.077 11 L CA 1.072 55.869 54.840 -0.071 0.000 0.747 11 L CB -0.278 41.774 42.059 -0.012 0.000 0.896 11 L HN 0.164 nan 8.230 nan 0.000 0.432 12 V N -2.946 116.774 119.914 -0.323 0.000 2.515 12 V HA -0.206 3.918 4.120 0.007 0.000 0.250 12 V C 2.312 178.253 176.094 -0.254 0.000 1.058 12 V CA 1.843 63.909 62.300 -0.390 0.000 1.064 12 V CB -0.589 31.017 31.823 -0.361 0.000 0.675 12 V HN 0.373 nan 8.190 nan 0.000 0.461 13 E N 1.721 121.818 120.200 -0.172 0.000 2.106 13 E HA -0.039 4.315 4.350 0.007 0.000 0.192 13 E C 2.095 178.676 176.600 -0.032 0.000 0.984 13 E CA 1.852 58.200 56.400 -0.086 0.000 0.806 13 E CB -0.644 28.988 29.700 -0.113 0.000 0.750 13 E HN 0.682 nan 8.360 nan 0.000 0.458 14 A N 0.334 123.108 122.820 -0.076 0.000 1.929 14 A HA -0.050 4.274 4.320 0.007 0.000 0.216 14 A C 2.296 179.802 177.584 -0.130 0.000 1.176 14 A CA 1.088 53.088 52.037 -0.062 0.000 0.628 14 A CB -0.603 18.369 19.000 -0.046 0.000 0.816 14 A HN 0.332 nan 8.150 nan 0.000 0.444 15 L N -2.062 118.984 121.223 -0.296 0.000 2.046 15 L HA -0.189 4.155 4.340 0.007 0.000 0.208 15 L C 2.570 179.202 176.870 -0.395 0.000 1.077 15 L CA 1.740 56.267 54.840 -0.522 0.000 0.747 15 L CB -0.600 40.818 42.059 -1.069 0.000 0.896 15 L HN 0.604 nan 8.230 nan 0.000 0.432 16 Y N 0.662 120.731 120.300 -0.385 0.000 2.128 16 Y HA -0.323 4.232 4.550 0.008 0.000 0.284 16 Y C 2.390 178.298 175.900 0.014 0.000 1.154 16 Y CA 1.898 60.018 58.100 0.034 0.000 1.149 16 Y CB -0.196 38.314 38.460 0.084 0.000 0.976 16 Y HN 0.077 nan 8.280 nan 0.000 0.505 17 L N -0.532 120.706 121.223 0.025 0.000 1.976 17 L HA -0.149 4.195 4.340 0.007 0.000 0.209 17 L C 2.235 179.054 176.870 -0.085 0.000 1.071 17 L CA 1.987 56.804 54.840 -0.038 0.000 0.746 17 L CB -1.163 40.914 42.059 0.029 0.000 0.890 17 L HN 0.124 nan 8.230 nan 0.000 0.432 18 V N -0.701 119.175 119.914 -0.064 0.000 2.295 18 V HA -0.344 3.780 4.120 0.007 0.000 0.246 18 V C 2.599 178.667 176.094 -0.044 0.000 1.049 18 V CA 2.014 64.284 62.300 -0.050 0.000 1.024 18 V CB -0.748 31.047 31.823 -0.046 0.000 0.648 18 V HN 0.709 nan 8.190 nan 0.000 0.447 19 C N -0.601 118.679 119.300 -0.034 0.000 2.450 19 C HA 0.319 4.783 4.460 0.007 0.000 0.279 19 C C 2.087 177.063 174.990 -0.023 0.000 1.335 19 C CA 0.192 59.223 59.018 0.022 0.000 1.749 19 C CB -1.361 26.470 27.740 0.151 0.000 1.963 19 C HN 0.848 nan 8.230 nan 0.000 0.501 20 G N 0.751 109.480 108.800 -0.118 0.000 2.611 20 G HA2 -0.430 3.534 3.960 0.007 0.000 0.301 20 G HA3 -0.430 3.534 3.960 0.007 0.000 0.301 20 G C 0.740 175.572 174.900 -0.112 0.000 1.233 20 G CA 0.968 45.969 45.100 -0.164 0.000 0.993 20 G HN 0.393 nan 8.290 nan 0.000 0.553 21 E N 0.470 120.628 120.200 -0.069 0.000 2.160 21 E HA -0.086 4.268 4.350 0.007 0.000 0.195 21 E C 2.767 179.359 176.600 -0.014 0.000 0.991 21 E CA 1.807 58.184 56.400 -0.038 0.000 0.810 21 E CB -0.111 29.572 29.700 -0.027 0.000 0.742 21 E HN 0.547 nan 8.360 nan 0.000 0.466 22 R N -0.488 120.015 120.500 0.005 0.000 2.081 22 R HA 0.065 4.409 4.340 0.007 0.000 0.235 22 R C 1.251 177.578 176.300 0.045 0.000 1.131 22 R CA 0.678 56.797 56.100 0.032 0.000 0.960 22 R CB -0.462 29.868 30.300 0.050 0.000 0.856 22 R HN 0.236 nan 8.270 nan 0.000 0.436 23 G N 0.401 109.241 108.800 0.067 0.000 2.728 23 G HA2 -0.135 3.829 3.960 0.007 0.000 0.294 23 G HA3 -0.135 3.829 3.960 0.007 0.000 0.294 23 G C -0.520 174.495 174.900 0.192 0.000 1.342 23 G CA -0.277 44.848 45.100 0.041 0.000 0.866 23 G HN 0.387 nan 8.290 nan 0.000 0.534 24 F N -3.262 116.714 119.950 0.043 0.000 2.741 24 F HA 0.806 5.337 4.527 0.007 0.000 0.311 24 F C -1.484 174.363 175.800 0.078 0.000 1.149 24 F CA -2.106 55.957 58.000 0.106 0.000 0.930 24 F CB 0.844 39.907 39.000 0.104 0.000 1.312 24 F HN 0.687 nan 8.300 nan 0.000 0.450 25 F N 2.047 122.131 119.950 0.223 0.000 2.495 25 F HA 0.588 5.119 4.527 0.007 0.000 0.327 25 F C -1.266 174.756 175.800 0.370 0.000 1.103 25 F CA -0.957 57.127 58.000 0.140 0.000 0.949 25 F CB 1.882 40.932 39.000 0.082 0.000 1.142 25 F HN 0.627 nan 8.300 nan 0.000 0.457 26 Y N 2.921 123.428 120.300 0.345 0.000 2.331 26 Y HA 0.489 5.044 4.550 0.008 0.000 0.334 26 Y C -0.614 175.435 175.900 0.250 0.000 0.960 26 Y CA -0.733 57.563 58.100 0.326 0.000 1.130 26 Y CB 1.570 40.248 38.460 0.363 0.000 1.164 26 Y HN 0.556 nan 8.280 nan 0.000 0.458 27 T N 5.672 120.082 114.554 -0.240 0.000 3.009 27 T HA 0.387 4.741 4.350 0.007 0.000 0.346 27 T C -2.196 172.264 174.700 -0.400 0.000 1.092 27 T CA -1.664 60.319 62.100 -0.195 0.000 1.080 27 T CB 1.163 70.013 68.868 -0.031 0.000 1.037 27 T HN 0.524 nan 8.240 nan 0.000 0.487 28 P HA 0.089 nan 4.420 nan 0.000 0.212 28 P C 0.422 177.642 177.300 -0.135 0.000 1.180 28 P CA 0.782 63.693 63.100 -0.316 0.000 0.906 28 P CB 0.189 31.828 31.700 -0.100 0.000 0.782 29 K N 0.000 120.356 120.400 -0.073 0.000 0.000 29 K HA 0.000 4.324 4.320 0.007 0.000 0.000 29 K CA 0.000 56.267 56.287 -0.033 0.000 0.000 29 K CB 0.000 32.497 32.500 -0.004 0.000 0.000 29 K HN 0.000 nan 8.250 nan 0.000 0.000