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 1hrt_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK QVQGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.999 174.990 0.015 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.746 27.740 0.009 0.000 2.134 2 G N 2.641 111.452 108.800 0.018 0.000 2.341 2 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.292 2 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.292 2 G C -0.456 174.462 174.900 0.031 0.000 1.021 2 G CA 0.605 45.720 45.100 0.024 0.000 0.905 2 G HN 1.313 nan 8.290 nan 0.000 0.508 3 L N 0.330 121.572 121.223 0.031 0.000 2.283 3 L HA 0.417 4.756 4.340 -0.000 0.000 0.281 3 L C 0.990 177.887 176.870 0.045 0.000 1.033 3 L CA -0.941 53.921 54.840 0.036 0.000 0.848 3 L CB 1.009 43.083 42.059 0.025 0.000 1.226 3 L HN 0.222 nan 8.230 nan 0.000 0.429 4 R N 4.933 125.478 120.500 0.075 0.000 2.399 4 R HA 0.074 4.414 4.340 -0.000 0.000 0.324 4 R C -1.235 175.088 176.300 0.039 0.000 1.030 4 R CA -1.147 55.011 56.100 0.097 0.000 0.984 4 R CB 0.180 30.616 30.300 0.226 0.000 0.961 4 R HN 0.351 nan 8.270 nan 0.000 0.433 5 P HA -0.244 nan 4.420 nan 0.000 0.218 5 P C 0.526 177.765 177.300 -0.101 0.000 1.147 5 P CA 1.439 64.515 63.100 -0.040 0.000 0.827 5 P CB 0.217 31.895 31.700 -0.037 0.000 0.778 6 L N -4.166 116.939 121.223 -0.196 0.000 2.269 6 L HA 0.051 4.391 4.340 -0.000 0.000 0.200 6 L C 2.095 178.691 176.870 -0.457 0.000 1.069 6 L CA 0.639 55.230 54.840 -0.415 0.000 0.804 6 L CB -0.586 41.067 42.059 -0.678 0.000 0.987 6 L HN -0.106 nan 8.230 nan 0.000 0.468 7 F N 0.915 120.865 119.950 -0.000 0.000 2.017 7 F HA -0.098 4.429 4.527 -0.000 0.000 0.289 7 F C 2.653 178.453 175.800 -0.000 0.000 1.233 7 F CA 0.772 58.772 58.000 -0.000 0.000 1.140 7 F CB -1.005 37.995 39.000 -0.000 0.000 0.987 7 F HN -0.020 nan 8.300 nan 0.000 0.489 8 E N 1.252 121.569 120.200 0.194 0.000 2.002 8 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 8 E C 1.889 178.520 176.600 0.051 0.000 1.020 8 E CA 1.352 57.811 56.400 0.098 0.000 0.856 8 E CB -1.193 28.552 29.700 0.076 0.000 0.788 8 E HN 0.306 nan 8.360 nan 0.000 0.477 9 K N 0.836 121.256 120.400 0.033 0.000 2.159 9 K HA -0.238 4.082 4.320 -0.000 0.000 0.217 9 K C 2.027 178.623 176.600 -0.006 0.000 1.048 9 K CA 2.043 58.334 56.287 0.006 0.000 0.941 9 K CB -0.399 32.095 32.500 -0.009 0.000 0.738 9 K HN 0.203 nan 8.250 nan 0.000 0.469 10 K N -0.079 120.310 120.400 -0.018 0.000 2.426 10 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 10 K C 0.516 177.116 176.600 -0.000 0.000 1.028 10 K CA 0.228 56.499 56.287 -0.025 0.000 1.047 10 K CB 0.354 32.815 32.500 -0.065 0.000 0.821 10 K HN 0.186 nan 8.250 nan 0.000 0.513 11 Q N -1.424 118.389 119.800 0.021 0.000 2.406 11 Q HA -0.131 4.209 4.340 -0.000 0.000 0.164 11 Q C -0.711 175.322 176.000 0.055 0.000 0.570 11 Q CA 0.462 56.285 55.803 0.033 0.000 1.324 11 Q CB -1.257 27.494 28.738 0.021 0.000 1.119 11 Q HN 0.040 nan 8.270 nan 0.000 1.026 12 V N 1.955 121.915 119.914 0.076 0.000 2.583 12 V HA 0.172 4.292 4.120 -0.000 0.000 0.287 12 V C 0.700 176.930 176.094 0.226 0.000 1.051 12 V CA -0.046 62.333 62.300 0.131 0.000 1.010 12 V CB 1.474 33.365 31.823 0.114 0.000 0.988 12 V HN 0.133 nan 8.190 nan 0.000 0.478 13 Q N 1.997 121.896 119.800 0.165 0.000 2.179 13 Q HA 0.651 4.991 4.340 -0.000 0.000 0.174 13 Q C 0.566 176.605 176.000 0.065 0.000 1.044 13 Q CA 0.317 56.178 55.803 0.097 0.000 1.105 13 Q CB 0.508 29.264 28.738 0.030 0.000 1.213 13 Q HN 0.938 nan 8.270 nan 0.000 0.574 14 G N -0.992 107.806 108.800 -0.004 0.000 2.667 14 G HA2 0.848 4.808 3.960 -0.000 0.000 0.310 14 G HA3 0.848 4.808 3.960 -0.000 0.000 0.310 14 G C -0.857 174.041 174.900 -0.003 0.000 1.259 14 G CA -0.262 44.837 45.100 -0.003 0.000 1.019 14 G HN 0.201 nan 8.290 nan 0.000 0.496 15 R N 0.000 120.498 120.500 -0.003 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535