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 1hu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KNLRRIIRKI IHIIKKYG 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 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 1 K C 0.000 176.594 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 2 N N 1.522 120.218 118.700 -0.007 0.000 2.014 2 N HA -0.164 4.571 4.740 -0.008 0.000 0.194 2 N C 0.696 176.201 175.510 -0.009 0.000 1.083 2 N CA 1.287 54.333 53.050 -0.007 0.000 0.870 2 N CB 0.236 38.720 38.487 -0.005 0.000 1.061 2 N HN -0.169 8.207 8.380 -0.005 0.000 0.427 3 L N -2.473 118.746 121.223 -0.007 0.000 2.858 3 L HA 0.227 4.561 4.340 -0.009 0.000 0.251 3 L C 0.569 177.436 176.870 -0.005 0.000 1.149 3 L CA 0.401 55.237 54.840 -0.007 0.000 0.955 3 L CB 0.247 42.303 42.059 -0.006 0.000 1.289 3 L HN -0.160 8.067 8.230 -0.005 0.000 0.542 4 R N 1.149 121.647 120.500 -0.004 0.000 2.082 4 R HA -0.245 4.095 4.340 0.000 0.000 0.228 4 R C 1.969 178.268 176.300 -0.001 0.000 1.140 4 R CA 3.546 59.645 56.100 -0.001 0.000 0.920 4 R CB -0.681 29.619 30.300 -0.001 0.000 0.828 4 R HN 0.324 8.546 8.270 -0.005 0.045 0.430 5 R N -1.507 118.989 120.500 -0.006 0.000 2.185 5 R HA -0.254 4.085 4.340 -0.003 0.000 0.247 5 R C 2.512 178.804 176.300 -0.013 0.000 1.159 5 R CA 2.860 58.953 56.100 -0.010 0.000 0.988 5 R CB -0.721 29.566 30.300 -0.022 0.000 0.871 5 R HN 0.340 8.605 8.270 -0.007 0.000 0.458 6 I N 0.079 120.641 120.570 -0.012 0.000 2.163 6 I HA -0.466 3.693 4.170 -0.019 0.000 0.240 6 I C 1.812 177.931 176.117 0.002 0.000 1.081 6 I CA 3.187 64.481 61.300 -0.011 0.000 1.353 6 I CB -0.620 37.373 38.000 -0.012 0.000 1.054 6 I HN -0.483 7.588 8.210 -0.011 0.133 0.407 7 I N -0.841 119.732 120.570 0.004 0.000 2.229 7 I HA -0.500 3.675 4.170 0.009 0.000 0.250 7 I C 1.967 178.096 176.117 0.021 0.000 1.096 7 I CA 3.093 64.399 61.300 0.010 0.000 1.358 7 I CB -0.736 37.269 38.000 0.008 0.000 1.047 7 I HN -0.301 7.840 8.210 0.001 0.069 0.422 8 R N -4.829 115.685 120.500 0.025 0.000 2.280 8 R HA -0.018 4.349 4.340 0.044 0.000 0.195 8 R C 1.448 177.790 176.300 0.071 0.000 0.935 8 R CA 1.049 57.176 56.100 0.045 0.000 1.033 8 R CB -0.259 30.067 30.300 0.044 0.000 0.964 8 R HN -0.625 7.545 8.270 0.016 0.109 0.489 9 K N 1.177 121.600 120.400 0.038 0.000 2.211 9 K HA -0.197 4.139 4.320 0.027 0.000 0.203 9 K C 1.854 178.505 176.600 0.086 0.000 1.050 9 K CA 3.259 59.565 56.287 0.031 0.000 0.945 9 K CB -0.114 32.367 32.500 -0.031 0.000 0.732 9 K HN 0.029 7.989 8.250 0.017 0.300 0.451 10 I N -2.542 118.064 120.570 0.060 0.000 2.113 10 I HA -0.463 3.737 4.170 0.050 0.000 0.238 10 I C 1.121 177.288 176.117 0.082 0.000 1.070 10 I CA 4.353 65.688 61.300 0.057 0.000 1.332 10 I CB -0.643 37.376 38.000 0.032 0.000 1.044 10 I HN -0.072 8.146 8.210 0.042 0.018 0.402 11 I N -1.449 119.167 120.570 0.077 0.000 2.850 11 I HA -0.474 3.726 4.170 0.050 0.000 0.266 11 I C 0.861 177.034 176.117 0.094 0.000 1.257 11 I CA 2.757 64.098 61.300 0.067 0.000 1.465 11 I CB -0.324 37.705 38.000 0.047 0.000 1.091 11 I HN -0.032 8.218 8.210 0.066 0.000 0.467 12 H N 0.400 119.488 119.070 0.030 0.000 2.316 12 H HA -0.034 4.541 4.556 0.031 0.000 0.314 12 H C 1.868 177.234 175.328 0.064 0.000 1.057 12 H CA 3.741 59.812 56.048 0.038 0.000 1.402 12 H CB 1.223 31.006 29.762 0.034 0.000 1.443 12 H HN -0.834 7.440 8.280 0.212 0.133 0.559 13 I N 0.760 121.530 120.570 0.334 0.000 2.194 13 I HA -0.470 3.950 4.170 0.417 0.000 0.246 13 I C 2.666 178.922 176.117 0.231 0.000 1.093 13 I CA 2.712 64.186 61.300 0.291 0.000 1.355 13 I CB -1.262 36.830 38.000 0.153 0.000 1.046 13 I HN 1.072 9.299 8.210 0.260 0.139 0.413 14 I N -0.773 119.882 120.570 0.141 0.000 2.226 14 I HA -0.503 3.783 4.170 0.105 -0.053 0.245 14 I C 1.467 177.635 176.117 0.084 0.000 1.100 14 I CA 4.376 65.735 61.300 0.099 0.000 1.374 14 I CB -0.531 37.505 38.000 0.061 0.000 1.057 14 I HN 0.429 8.603 8.210 0.124 0.110 0.413 15 K N -1.956 118.478 120.400 0.056 0.000 2.021 15 K HA -0.200 4.123 4.320 0.005 0.000 0.205 15 K C 1.586 178.180 176.600 -0.011 0.000 1.047 15 K CA 2.248 58.534 56.287 -0.001 0.000 0.943 15 K CB 0.106 32.575 32.500 -0.052 0.000 0.725 15 K HN -0.802 7.401 8.250 0.064 0.085 0.439 16 K N -2.539 117.857 120.400 -0.006 0.000 2.025 16 K HA -0.184 4.089 4.320 -0.078 0.000 0.207 16 K C 1.471 178.080 176.600 0.015 0.000 1.049 16 K CA 2.080 58.362 56.287 -0.008 0.000 0.933 16 K CB 0.255 32.806 32.500 0.085 0.000 0.714 16 K HN 0.410 8.516 8.250 0.015 0.152 0.438 17 Y N -2.403 117.924 120.300 0.046 0.000 2.269 17 Y HA 0.001 4.567 4.550 0.028 0.000 0.279 17 Y C 0.979 176.890 175.900 0.020 0.000 1.118 17 Y CA 1.117 59.237 58.100 0.034 0.000 1.145 17 Y CB 1.112 39.597 38.460 0.043 0.000 1.081 17 Y HN 0.287 8.574 8.280 0.297 0.171 0.501 18 G N 0.000 108.950 108.800 0.249 0.000 0.000 18 G HA2 0.000 nan 3.960 nan 0.000 0.000 18 G HA3 0.000 4.007 3.960 0.096 0.011 0.000 18 G CA 0.000 45.179 45.100 0.132 0.000 0.000 18 G HN 0.000 8.316 8.290 0.262 0.131 0.000