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 1jy3_1_N DATA FIRST_RESID 35 DATA SEQUENCE GWPFCSDEDW NTKCPSGCRM KGLIDEVDQD FTSRINKLRD SLFN 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.705 174.900 -0.325 0.000 0.946 35 G CA 0.000 44.894 45.100 -0.344 0.000 0.502 36 W N 1.776 122.999 121.300 -0.128 0.000 2.150 36 W HA 0.504 5.164 4.660 -0.000 0.000 0.341 36 W C -0.818 175.565 176.519 -0.228 0.000 1.276 36 W CA -1.458 55.803 57.345 -0.141 0.000 1.238 36 W CB 0.581 29.965 29.460 -0.127 0.000 1.128 36 W HN 0.087 nan 8.180 nan 0.000 0.581 37 P HA 0.272 nan 4.420 nan 0.000 0.277 37 P C -1.228 176.013 177.300 -0.097 0.000 1.271 37 P CA -0.337 62.766 63.100 0.004 0.000 0.795 37 P CB 0.688 32.451 31.700 0.105 0.000 1.101 38 F N -0.609 119.398 119.950 0.093 0.000 2.384 38 F HA 0.174 4.701 4.527 -0.000 0.000 0.338 38 F C 1.133 176.968 175.800 0.058 0.000 1.103 38 F CA -0.322 57.721 58.000 0.072 0.000 1.157 38 F CB 0.386 39.417 39.000 0.053 0.000 1.167 38 F HN 0.236 nan 8.300 nan 0.000 0.529 39 C N 1.687 121.120 119.300 0.222 0.000 2.700 39 C HA 0.425 4.885 4.460 -0.000 0.000 0.397 39 C C 0.620 175.693 174.990 0.139 0.000 1.301 39 C CA -0.830 58.275 59.018 0.145 0.000 2.219 39 C CB 0.015 27.834 27.740 0.131 0.000 2.699 39 C HN 0.897 nan 8.230 nan 0.000 0.669 40 S N 0.615 116.378 115.700 0.105 0.000 2.718 40 S HA 0.323 4.793 4.470 -0.000 0.000 0.300 40 S C 0.477 175.124 174.600 0.080 0.000 1.117 40 S CA -0.559 57.690 58.200 0.082 0.000 1.002 40 S CB 0.964 64.205 63.200 0.068 0.000 1.092 40 S HN 0.721 nan 8.310 nan 0.000 0.542 41 D N 0.579 121.013 120.400 0.057 0.000 2.218 41 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 41 D C 1.417 177.770 176.300 0.087 0.000 0.976 41 D CA 0.976 55.008 54.000 0.054 0.000 0.853 41 D CB -0.149 40.667 40.800 0.025 0.000 0.939 41 D HN 0.795 nan 8.370 nan 0.000 0.481 42 E N 1.152 121.398 120.200 0.077 0.000 2.427 42 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 42 E C 0.786 177.441 176.600 0.092 0.000 1.028 42 E CA 0.425 56.872 56.400 0.078 0.000 0.864 42 E CB 0.193 29.924 29.700 0.052 0.000 0.813 42 E HN 0.138 nan 8.360 nan 0.000 0.514 43 D N 0.116 120.581 120.400 0.109 0.000 2.183 43 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 43 D C 0.563 176.947 176.300 0.140 0.000 0.969 43 D CA 0.196 54.254 54.000 0.098 0.000 0.842 43 D CB -0.383 40.471 40.800 0.089 0.000 0.957 43 D HN 0.289 nan 8.370 nan 0.000 0.484 44 W N 1.830 123.125 121.300 -0.009 0.000 2.257 44 W HA -0.111 4.549 4.660 -0.000 0.000 0.337 44 W C 0.806 177.318 176.519 -0.012 0.000 1.321 44 W CA 0.819 58.157 57.345 -0.011 0.000 1.267 44 W CB 0.173 29.630 29.460 -0.005 0.000 1.187 44 W HN 0.257 nan 8.180 nan 0.000 0.565 45 N N 1.189 119.576 118.700 -0.522 0.000 2.915 45 N HA -0.237 4.503 4.740 -0.000 0.000 0.192 45 N C 0.880 176.239 175.510 -0.251 0.000 1.128 45 N CA 1.791 54.598 53.050 -0.404 0.000 1.079 45 N CB -1.141 37.255 38.487 -0.151 0.000 0.964 45 N HN 0.381 nan 8.380 nan 0.000 0.561 46 T N 0.269 114.724 114.554 -0.165 0.000 3.010 46 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 46 T C 0.359 174.974 174.700 -0.142 0.000 1.047 46 T CA 0.816 62.846 62.100 -0.117 0.000 1.140 46 T CB 0.333 69.167 68.868 -0.057 0.000 0.885 46 T HN 0.124 nan 8.240 nan 0.000 0.464 47 K N 0.454 120.758 120.400 -0.160 0.000 2.397 47 K HA 0.650 4.970 4.320 -0.000 0.000 0.253 47 K C -1.434 175.019 176.600 -0.246 0.000 0.932 47 K CA -0.597 55.593 56.287 -0.163 0.000 0.795 47 K CB 2.078 34.516 32.500 -0.104 0.000 1.159 47 K HN 0.111 nan 8.250 nan 0.000 0.424 48 C N 1.690 120.839 119.300 -0.253 0.000 3.154 48 C HA 0.555 5.015 4.460 -0.000 0.000 0.312 48 C C -2.105 172.794 174.990 -0.152 0.000 1.349 48 C CA -1.417 57.405 59.018 -0.325 0.000 1.518 48 C CB 1.025 28.517 27.740 -0.413 0.000 1.934 48 C HN 0.719 nan 8.230 nan 0.000 0.462 49 P HA 0.270 nan 4.420 nan 0.000 0.272 49 P C -0.462 176.817 177.300 -0.036 0.000 1.240 49 P CA -0.082 63.013 63.100 -0.008 0.000 0.791 49 P CB 0.364 32.104 31.700 0.067 0.000 0.978 50 S N -0.307 115.381 115.700 -0.020 0.000 2.549 50 S HA 0.218 4.688 4.470 -0.000 0.000 0.283 50 S C 1.715 176.307 174.600 -0.013 0.000 1.320 50 S CA 0.057 58.245 58.200 -0.021 0.000 1.058 50 S CB 0.130 63.325 63.200 -0.008 0.000 0.882 50 S HN 0.591 nan 8.310 nan 0.000 0.498 51 G N 2.915 111.704 108.800 -0.019 0.000 2.432 51 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.219 51 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.219 51 G C 1.508 176.406 174.900 -0.005 0.000 1.135 51 G CA 0.885 45.977 45.100 -0.013 0.000 0.767 51 G HN 0.822 nan 8.290 nan 0.000 0.550 52 C N -0.169 119.129 119.300 -0.003 0.000 2.440 52 C HA 0.085 4.545 4.460 -0.000 0.000 0.278 52 C C 2.824 177.817 174.990 0.005 0.000 1.295 52 C CA 0.893 59.912 59.018 0.002 0.000 1.738 52 C CB -0.532 27.210 27.740 0.004 0.000 1.987 52 C HN 0.498 nan 8.230 nan 0.000 0.492 53 R N 0.952 121.457 120.500 0.008 0.000 2.075 53 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 53 R C 2.040 178.348 176.300 0.014 0.000 1.126 53 R CA 1.854 57.962 56.100 0.013 0.000 0.963 53 R CB -0.586 29.726 30.300 0.021 0.000 0.858 53 R HN 0.267 nan 8.270 nan 0.000 0.435 54 M N 0.571 120.180 119.600 0.015 0.000 2.213 54 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 54 M C 1.907 178.212 176.300 0.009 0.000 1.062 54 M CA 1.507 56.817 55.300 0.018 0.000 1.105 54 M CB -0.889 31.722 32.600 0.019 0.000 1.385 54 M HN 0.014 nan 8.290 nan 0.000 0.417 55 K N 0.529 120.931 120.400 0.004 0.000 2.057 55 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 55 K C 1.991 178.590 176.600 -0.003 0.000 1.050 55 K CA 1.748 58.036 56.287 0.001 0.000 0.935 55 K CB -1.018 31.482 32.500 0.000 0.000 0.715 55 K HN 0.303 nan 8.250 nan 0.000 0.439 56 G N 0.877 109.676 108.800 -0.002 0.000 2.446 56 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 56 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 56 G C 1.541 176.433 174.900 -0.014 0.000 1.168 56 G CA 1.092 46.188 45.100 -0.006 0.000 0.771 56 G HN 0.307 nan 8.290 nan 0.000 0.551 57 L N -0.009 121.208 121.223 -0.010 0.000 2.056 57 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 57 L C 2.861 179.709 176.870 -0.036 0.000 1.078 57 L CA 0.582 55.409 54.840 -0.021 0.000 0.749 57 L CB -0.348 41.708 42.059 -0.005 0.000 0.901 57 L HN 0.191 nan 8.230 nan 0.000 0.433 58 I N -0.119 120.439 120.570 -0.021 0.000 2.179 58 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 58 I C 2.084 178.179 176.117 -0.037 0.000 1.088 58 I CA 1.286 62.573 61.300 -0.022 0.000 1.357 58 I CB -0.335 37.664 38.000 -0.002 0.000 1.051 58 I HN 0.264 nan 8.210 nan 0.000 0.409 59 D N 0.304 120.687 120.400 -0.028 0.000 2.144 59 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 59 D C 2.011 178.282 176.300 -0.050 0.000 0.978 59 D CA 1.050 55.033 54.000 -0.028 0.000 0.833 59 D CB -0.178 40.612 40.800 -0.016 0.000 0.961 59 D HN 0.417 nan 8.370 nan 0.000 0.470 60 E N 0.480 120.644 120.200 -0.062 0.000 2.077 60 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 60 E C 2.012 178.520 176.600 -0.153 0.000 0.989 60 E CA 0.710 57.060 56.400 -0.083 0.000 0.800 60 E CB 0.173 29.831 29.700 -0.070 0.000 0.746 60 E HN -0.013 nan 8.360 nan 0.000 0.452 61 V N 1.279 121.071 119.914 -0.202 0.000 2.343 61 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 61 V C 2.031 177.871 176.094 -0.425 0.000 1.051 61 V CA 2.210 64.259 62.300 -0.419 0.000 1.036 61 V CB -0.547 31.049 31.823 -0.378 0.000 0.654 61 V HN 0.362 nan 8.190 nan 0.000 0.451 62 D N -0.805 119.496 120.400 -0.166 0.000 2.144 62 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 62 D C 2.161 178.455 176.300 -0.010 0.000 0.978 62 D CA 1.170 55.151 54.000 -0.031 0.000 0.833 62 D CB 0.009 40.816 40.800 0.012 0.000 0.961 62 D HN 0.370 nan 8.370 nan 0.000 0.470 63 Q N 0.381 120.154 119.800 -0.045 0.000 2.079 63 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 63 Q C 1.453 177.447 176.000 -0.011 0.000 0.974 63 Q CA 1.840 57.633 55.803 -0.016 0.000 0.840 63 Q CB -0.387 28.336 28.738 -0.025 0.000 0.898 63 Q HN 0.338 nan 8.270 nan 0.000 0.430 64 D N -1.053 119.301 120.400 -0.077 0.000 2.097 64 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 64 D C 1.496 177.858 176.300 0.104 0.000 0.989 64 D CA 1.387 55.358 54.000 -0.049 0.000 0.827 64 D CB -0.278 40.421 40.800 -0.170 0.000 0.966 64 D HN 0.399 nan 8.370 nan 0.000 0.456 65 F N -0.028 119.929 119.950 0.012 0.000 2.186 65 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 65 F C 2.581 178.390 175.800 0.014 0.000 1.090 65 F CA 0.971 58.979 58.000 0.013 0.000 1.307 65 F CB -0.303 38.704 39.000 0.013 0.000 1.019 65 F HN -0.001 nan 8.300 nan 0.000 0.489 66 T N -1.060 113.617 114.554 0.204 0.000 2.746 66 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 66 T C 2.141 176.896 174.700 0.092 0.000 1.039 66 T CA 1.594 63.765 62.100 0.117 0.000 1.142 66 T CB -0.409 68.506 68.868 0.078 0.000 0.866 66 T HN 0.215 nan 8.240 nan 0.000 0.444 67 S N 0.669 116.420 115.700 0.085 0.000 2.368 67 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 67 S C 2.179 176.823 174.600 0.074 0.000 1.030 67 S CA 1.046 59.285 58.200 0.065 0.000 0.999 67 S CB -0.141 63.089 63.200 0.050 0.000 0.844 67 S HN 0.420 nan 8.310 nan 0.000 0.459 68 R N 0.149 120.710 120.500 0.102 0.000 2.092 68 R HA 0.114 4.454 4.340 -0.000 0.000 0.231 68 R C 2.297 178.638 176.300 0.069 0.000 1.119 68 R CA 1.614 57.768 56.100 0.091 0.000 0.970 68 R CB -0.402 29.976 30.300 0.129 0.000 0.864 68 R HN 0.459 nan 8.270 nan 0.000 0.440 69 I N 1.172 121.786 120.570 0.073 0.000 2.252 69 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 69 I C 1.624 177.778 176.117 0.062 0.000 1.102 69 I CA 1.037 62.370 61.300 0.054 0.000 1.385 69 I CB -0.282 37.748 38.000 0.049 0.000 1.064 69 I HN 0.167 nan 8.210 nan 0.000 0.414 70 N N 0.929 119.666 118.700 0.061 0.000 2.166 70 N HA -0.206 4.534 4.740 -0.000 0.000 0.186 70 N C 1.755 177.301 175.510 0.060 0.000 1.019 70 N CA 1.113 54.199 53.050 0.059 0.000 0.856 70 N CB -0.269 38.247 38.487 0.049 0.000 0.993 70 N HN 0.369 nan 8.380 nan 0.000 0.426 71 K N 0.907 121.339 120.400 0.053 0.000 2.097 71 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 71 K C 1.972 178.598 176.600 0.043 0.000 1.050 71 K CA 0.647 56.960 56.287 0.044 0.000 0.938 71 K CB -0.044 32.479 32.500 0.038 0.000 0.718 71 K HN 0.074 nan 8.250 nan 0.000 0.442 72 L N 0.417 121.667 121.223 0.045 0.000 2.093 72 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 72 L C 2.583 179.488 176.870 0.059 0.000 1.085 72 L CA 1.151 56.011 54.840 0.034 0.000 0.755 72 L CB -0.234 41.843 42.059 0.030 0.000 0.904 72 L HN 0.150 nan 8.230 nan 0.000 0.435 73 R N -0.203 120.367 120.500 0.117 0.000 2.075 73 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 73 R C 1.889 178.315 176.300 0.209 0.000 1.126 73 R CA 1.470 57.715 56.100 0.241 0.000 0.963 73 R CB -0.356 30.074 30.300 0.216 0.000 0.858 73 R HN 0.301 nan 8.270 nan 0.000 0.435 74 D N 0.033 120.505 120.400 0.119 0.000 2.182 74 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 74 D C 1.955 178.285 176.300 0.050 0.000 0.986 74 D CA 1.802 55.855 54.000 0.087 0.000 0.847 74 D CB -0.168 40.666 40.800 0.057 0.000 0.942 74 D HN 0.251 nan 8.370 nan 0.000 0.467 75 S N -0.582 115.129 115.700 0.019 0.000 2.446 75 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 75 S C 2.046 176.595 174.600 -0.085 0.000 1.016 75 S CA 0.232 58.418 58.200 -0.023 0.000 0.943 75 S CB -0.218 62.968 63.200 -0.024 0.000 0.786 75 S HN 0.208 nan 8.310 nan 0.000 0.508 76 L N -1.261 119.867 121.223 -0.159 0.000 2.253 76 L HA 0.362 4.702 4.340 -0.000 0.000 0.205 76 L C 1.176 177.700 176.870 -0.576 0.000 1.078 76 L CA 0.750 55.337 54.840 -0.422 0.000 0.805 76 L CB -0.156 41.510 42.059 -0.654 0.000 0.963 76 L HN 0.274 nan 8.230 nan 0.000 0.459 77 F N -1.165 118.785 119.950 0.001 0.000 2.654 77 F HA 0.285 4.812 4.527 0.000 0.000 0.303 77 F C 0.684 176.485 175.800 0.002 0.000 1.099 77 F CA -0.332 57.669 58.000 0.001 0.000 1.270 77 F CB 0.256 39.257 39.000 0.001 0.000 1.024 77 F HN 0.019 nan 8.300 nan 0.000 0.548 78 N N 0.000 118.764 118.700 0.106 0.000 0.000 78 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 78 N CA 0.000 53.095 53.050 0.076 0.000 0.000 78 N CB 0.000 38.538 38.487 0.084 0.000 0.000 78 N HN 0.000 nan 8.380 nan 0.000 0.000