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 3bz2_1_I DATA FIRST_RESID 1 DATA SEQUENCE METLKITVYI VVTFFVLLFV FGFLSGDPAR NPKRK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 E N -0.301 119.877 120.200 -0.038 0.000 2.299 2 E HA 0.087 4.429 4.350 -0.013 0.000 0.193 2 E C 1.207 177.770 176.600 -0.060 0.000 0.998 2 E CA 2.032 58.399 56.400 -0.055 0.000 0.851 2 E CB 0.038 29.710 29.700 -0.046 0.000 0.795 2 E HN 0.584 nan 8.360 nan 0.000 0.492 3 T N 1.106 115.636 114.554 -0.039 0.000 2.639 3 T HA -0.158 4.184 4.350 -0.013 0.000 0.261 3 T C 1.716 176.397 174.700 -0.031 0.000 1.053 3 T CA 1.250 63.332 62.100 -0.031 0.000 1.158 3 T CB -0.582 68.276 68.868 -0.017 0.000 0.863 3 T HN 0.178 nan 8.240 nan 0.000 0.413 4 L N 1.677 122.886 121.223 -0.022 0.000 2.064 4 L HA -0.208 4.124 4.340 -0.013 0.000 0.216 4 L C 2.357 179.214 176.870 -0.021 0.000 1.077 4 L CA 2.004 56.838 54.840 -0.010 0.000 0.766 4 L CB -0.522 41.533 42.059 -0.006 0.000 0.890 4 L HN 0.177 nan 8.230 nan 0.000 0.435 5 K N -0.376 119.979 120.400 -0.075 0.000 2.009 5 K HA -0.216 4.096 4.320 -0.013 0.000 0.210 5 K C 2.132 178.613 176.600 -0.199 0.000 1.049 5 K CA 2.262 58.445 56.287 -0.173 0.000 0.929 5 K CB -0.333 32.007 32.500 -0.267 0.000 0.714 5 K HN 0.442 nan 8.250 nan 0.000 0.440 6 I N 0.945 121.427 120.570 -0.147 0.000 2.091 6 I HA -0.360 3.802 4.170 -0.013 0.000 0.239 6 I C 2.294 178.438 176.117 0.046 0.000 1.061 6 I CA 1.985 63.248 61.300 -0.062 0.000 1.317 6 I CB -0.677 37.302 38.000 -0.035 0.000 1.031 6 I HN 0.355 nan 8.210 nan 0.000 0.401 7 T N 0.622 115.199 114.554 0.037 0.000 2.607 7 T HA -0.206 4.137 4.350 -0.013 0.000 0.267 7 T C 1.967 176.741 174.700 0.124 0.000 1.049 7 T CA 1.864 64.004 62.100 0.067 0.000 1.162 7 T CB -0.699 68.196 68.868 0.045 0.000 0.863 7 T HN 0.113 nan 8.240 nan 0.000 0.424 8 V N 0.394 120.387 119.914 0.132 0.000 2.250 8 V HA -0.255 3.857 4.120 -0.013 0.000 0.250 8 V C 2.280 178.548 176.094 0.289 0.000 1.060 8 V CA 1.875 64.288 62.300 0.189 0.000 1.030 8 V CB -0.908 31.029 31.823 0.189 0.000 0.643 8 V HN 0.420 nan 8.190 nan 0.000 0.445 9 Y N -0.340 119.992 120.300 0.053 0.000 2.114 9 Y HA -0.236 4.306 4.550 -0.012 0.000 0.282 9 Y C 2.435 178.384 175.900 0.082 0.000 1.165 9 Y CA 1.105 59.240 58.100 0.059 0.000 1.148 9 Y CB -0.738 37.748 38.460 0.042 0.000 0.972 9 Y HN 0.130 nan 8.280 nan 0.000 0.504 10 I N -0.961 119.752 120.570 0.239 0.000 2.076 10 I HA -0.289 3.873 4.170 -0.013 0.000 0.237 10 I C 2.505 178.734 176.117 0.187 0.000 1.059 10 I CA 1.287 62.684 61.300 0.161 0.000 1.317 10 I CB -1.678 36.382 38.000 0.100 0.000 1.037 10 I HN 0.033 nan 8.210 nan 0.000 0.398 11 V N 0.989 121.027 119.914 0.207 0.000 2.313 11 V HA -0.286 3.826 4.120 -0.013 0.000 0.253 11 V C 2.688 179.066 176.094 0.473 0.000 1.070 11 V CA 1.804 64.301 62.300 0.328 0.000 1.057 11 V CB -0.682 31.318 31.823 0.295 0.000 0.653 11 V HN 0.252 nan 8.190 nan 0.000 0.450 12 V N -0.593 119.496 119.914 0.291 0.000 2.667 12 V HA -0.206 3.906 4.120 -0.013 0.000 0.252 12 V C 2.426 178.651 176.094 0.218 0.000 1.065 12 V CA 2.242 64.681 62.300 0.231 0.000 1.083 12 V CB -0.899 30.953 31.823 0.049 0.000 0.692 12 V HN 0.637 nan 8.190 nan 0.000 0.468 13 T N 0.174 114.836 114.554 0.179 0.000 2.737 13 T HA -0.177 4.165 4.350 -0.013 0.000 0.265 13 T C 1.603 176.421 174.700 0.198 0.000 1.038 13 T CA 1.841 64.025 62.100 0.139 0.000 1.144 13 T CB -0.428 68.512 68.868 0.120 0.000 0.866 13 T HN 0.478 nan 8.240 nan 0.000 0.434 14 F N 1.299 121.270 119.950 0.035 0.000 2.021 14 F HA -0.311 4.208 4.527 -0.012 0.000 0.297 14 F C 1.909 177.650 175.800 -0.099 0.000 1.152 14 F CA 1.702 59.644 58.000 -0.095 0.000 1.201 14 F CB -0.445 38.389 39.000 -0.276 0.000 0.951 14 F HN 0.097 nan 8.300 nan 0.000 0.504 15 F N 0.428 120.336 119.950 -0.070 0.000 2.120 15 F HA -0.263 4.261 4.527 -0.005 0.000 0.300 15 F C 2.278 178.032 175.800 -0.076 0.000 1.095 15 F CA 1.564 59.450 58.000 -0.191 0.000 1.249 15 F CB -1.349 37.615 39.000 -0.060 0.000 0.995 15 F HN -0.131 nan 8.300 nan 0.000 0.480 16 V N 0.117 120.123 119.914 0.153 0.000 2.515 16 V HA -0.250 3.862 4.120 -0.013 0.000 0.250 16 V C 2.267 178.417 176.094 0.094 0.000 1.058 16 V CA 1.371 63.730 62.300 0.098 0.000 1.064 16 V CB -0.580 31.264 31.823 0.036 0.000 0.675 16 V HN 0.332 nan 8.190 nan 0.000 0.461 17 L N -0.966 120.283 121.223 0.043 0.000 2.007 17 L HA -0.115 4.217 4.340 -0.013 0.000 0.205 17 L C 2.414 179.319 176.870 0.059 0.000 1.073 17 L CA 1.402 56.249 54.840 0.012 0.000 0.744 17 L CB -0.611 41.526 42.059 0.130 0.000 0.898 17 L HN 0.246 nan 8.230 nan 0.000 0.435 18 L N -0.845 120.357 121.223 -0.036 0.000 2.151 18 L HA -0.308 4.024 4.340 -0.013 0.000 0.215 18 L C 2.553 179.433 176.870 0.016 0.000 1.084 18 L CA 1.538 56.324 54.840 -0.090 0.000 0.764 18 L CB -0.521 41.318 42.059 -0.367 0.000 0.891 18 L HN 0.231 nan 8.230 nan 0.000 0.435 19 F N -0.285 119.624 119.950 -0.068 0.000 2.149 19 F HA -0.135 4.389 4.527 -0.006 0.000 0.294 19 F C 2.198 178.003 175.800 0.009 0.000 1.095 19 F CA 1.408 59.390 58.000 -0.030 0.000 1.276 19 F CB -0.146 38.872 39.000 0.030 0.000 1.023 19 F HN -0.272 nan 8.300 nan 0.000 0.480 20 V N -0.222 119.734 119.914 0.071 0.000 2.270 20 V HA -0.267 3.845 4.120 -0.013 0.000 0.245 20 V C 2.106 178.139 176.094 -0.102 0.000 1.043 20 V CA 1.635 63.890 62.300 -0.075 0.000 1.014 20 V CB -0.984 30.747 31.823 -0.153 0.000 0.645 20 V HN 0.228 nan 8.190 nan 0.000 0.447 21 F N 1.636 121.562 119.950 -0.040 0.000 2.664 21 F HA 0.060 4.580 4.527 -0.012 0.000 0.297 21 F C 1.988 177.716 175.800 -0.120 0.000 1.164 21 F CA 0.747 58.712 58.000 -0.060 0.000 1.472 21 F CB -1.215 37.757 39.000 -0.047 0.000 1.108 21 F HN 0.163 nan 8.300 nan 0.000 0.596 22 G N -0.935 107.832 108.800 -0.055 0.000 2.508 22 G HA2 -0.150 3.802 3.960 -0.013 0.000 0.212 22 G HA3 -0.150 3.802 3.960 -0.013 0.000 0.212 22 G C 1.415 176.136 174.900 -0.299 0.000 1.206 22 G CA 0.100 45.052 45.100 -0.246 0.000 0.822 22 G HN 0.190 nan 8.290 nan 0.000 0.550 23 F N 1.008 120.805 119.950 -0.254 0.000 2.333 23 F HA 0.125 4.641 4.527 -0.018 0.000 0.300 23 F C 2.494 178.227 175.800 -0.111 0.000 1.083 23 F CA 0.446 58.320 58.000 -0.210 0.000 1.395 23 F CB -0.248 38.568 39.000 -0.306 0.000 1.056 23 F HN 0.008 nan 8.300 nan 0.000 0.529 24 L N -0.965 120.301 121.223 0.071 0.000 2.056 24 L HA -0.187 4.145 4.340 -0.013 0.000 0.207 24 L C 1.770 178.675 176.870 0.058 0.000 1.078 24 L CA 0.900 55.786 54.840 0.078 0.000 0.749 24 L CB -0.669 41.463 42.059 0.122 0.000 0.901 24 L HN -0.120 nan 8.230 nan 0.000 0.433 25 S N 0.993 116.710 115.700 0.030 0.000 3.269 25 S HA 0.066 4.528 4.470 -0.013 0.000 0.252 25 S C 1.028 175.628 174.600 0.000 0.000 1.087 25 S CA 0.599 58.801 58.200 0.003 0.000 1.242 25 S CB -1.291 61.891 63.200 -0.032 0.000 1.044 25 S HN 0.624 nan 8.310 nan 0.000 0.482 26 G N 1.754 110.566 108.800 0.020 0.000 2.374 26 G HA2 -0.270 3.682 3.960 -0.013 0.000 0.289 26 G HA3 -0.270 3.682 3.960 -0.013 0.000 0.289 26 G C 0.275 175.188 174.900 0.022 0.000 1.004 26 G CA 0.283 45.395 45.100 0.020 0.000 1.292 26 G HN 0.545 nan 8.290 nan 0.000 0.502 27 D N 0.392 120.822 120.400 0.050 0.000 2.162 27 D HA 0.025 4.657 4.640 -0.013 0.000 0.203 27 D C 0.577 176.914 176.300 0.063 0.000 0.967 27 D CA 1.074 55.115 54.000 0.070 0.000 0.840 27 D CB -0.156 40.767 40.800 0.205 0.000 0.972 27 D HN 0.402 nan 8.370 nan 0.000 0.482 28 P HA -0.188 nan 4.420 nan 0.000 0.217 28 P C 1.111 178.426 177.300 0.025 0.000 1.151 28 P CA 1.937 65.058 63.100 0.035 0.000 0.849 28 P CB -0.144 31.570 31.700 0.023 0.000 0.787 29 A N 0.156 122.988 122.820 0.020 0.000 1.884 29 A HA -0.226 4.086 4.320 -0.013 0.000 0.219 29 A C 1.320 178.910 177.584 0.010 0.000 1.197 29 A CA 1.276 53.320 52.037 0.011 0.000 0.637 29 A CB -1.283 17.721 19.000 0.006 0.000 0.827 29 A HN 0.161 nan 8.150 nan 0.000 0.450 30 R N 1.180 121.686 120.500 0.011 0.000 2.498 30 R HA 0.210 4.542 4.340 -0.013 0.000 0.334 30 R C -0.574 175.735 176.300 0.015 0.000 1.106 30 R CA 0.690 56.795 56.100 0.009 0.000 0.995 30 R CB -0.727 29.574 30.300 0.002 0.000 0.989 30 R HN 0.868 nan 8.270 nan 0.000 0.455 31 N N 1.061 119.768 118.700 0.011 0.000 4.046 31 N HA 0.089 4.821 4.740 -0.013 0.000 0.217 31 N C -2.715 172.800 175.510 0.008 0.000 1.317 31 N CA -1.129 51.929 53.050 0.012 0.000 0.871 31 N CB 0.821 39.317 38.487 0.016 0.000 1.461 31 N HN -0.117 nan 8.380 nan 0.000 0.489 32 P HA -0.186 nan 4.420 nan 0.000 0.212 32 P C 0.200 177.503 177.300 0.005 0.000 1.174 32 P CA 1.854 64.958 63.100 0.006 0.000 0.934 32 P CB 0.094 31.798 31.700 0.006 0.000 0.791 33 K N -1.717 118.686 120.400 0.005 0.000 4.324 33 K HA 0.295 4.607 4.320 -0.013 0.000 0.228 33 K C -0.042 176.560 176.600 0.004 0.000 1.063 33 K CA -0.506 55.783 56.287 0.004 0.000 1.901 33 K CB 0.075 32.577 32.500 0.003 0.000 2.896 33 K HN -0.316 nan 8.250 nan 0.000 0.708 34 R N 1.844 122.346 120.500 0.004 0.000 2.912 34 R HA -0.133 4.199 4.340 -0.013 0.000 0.308 34 R C -0.612 175.690 176.300 0.004 0.000 0.787 34 R CA 1.208 57.310 56.100 0.003 0.000 1.117 34 R CB -0.513 29.789 30.300 0.003 0.000 0.893 34 R HN 0.450 nan 8.270 nan 0.000 0.401 35 K N 0.000 120.402 120.400 0.004 0.000 0.000 35 K HA 0.000 4.312 4.320 -0.013 0.000 0.000 35 K CA 0.000 56.290 56.287 0.005 0.000 0.000 35 K CB 0.000 32.503 32.500 0.005 0.000 0.000 35 K HN 0.000 nan 8.250 nan 0.000 0.000