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 1tbr_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 0.000 174.995 174.990 0.009 0.000 1.270 1 C CA 0.000 59.023 59.018 0.009 0.000 1.963 1 C CB 0.000 27.743 27.740 0.006 0.000 2.134 2 G N 1.257 110.063 108.800 0.009 0.000 2.212 2 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.266 2 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.266 2 G C -0.202 174.707 174.900 0.014 0.000 0.978 2 G CA 0.617 45.721 45.100 0.007 0.000 0.632 2 G HN 1.412 nan 8.290 nan 0.000 0.537 3 L N 1.777 123.013 121.223 0.023 0.000 2.287 3 L HA 0.419 4.759 4.340 -0.000 0.000 0.280 3 L C 0.998 177.900 176.870 0.053 0.000 1.055 3 L CA -0.837 54.024 54.840 0.035 0.000 0.863 3 L CB 0.756 42.833 42.059 0.030 0.000 1.245 3 L HN 0.113 nan 8.230 nan 0.000 0.432 4 R N 3.527 124.074 120.500 0.078 0.000 2.484 4 R HA 0.042 4.381 4.340 -0.000 0.000 0.293 4 R C -1.522 174.854 176.300 0.127 0.000 1.023 4 R CA -1.329 54.844 56.100 0.122 0.000 1.037 4 R CB 0.386 30.800 30.300 0.191 0.000 0.951 4 R HN 0.292 nan 8.270 nan 0.000 0.418 5 P HA -0.124 nan 4.420 nan 0.000 0.220 5 P C 0.546 177.856 177.300 0.017 0.000 1.148 5 P CA 1.158 64.286 63.100 0.047 0.000 0.803 5 P CB 0.266 31.984 31.700 0.030 0.000 0.782 6 L N -3.669 117.567 121.223 0.023 0.000 2.592 6 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 6 L C 1.033 177.633 176.870 -0.451 0.000 1.127 6 L CA 0.429 55.154 54.840 -0.193 0.000 0.884 6 L CB -0.191 41.715 42.059 -0.254 0.000 1.065 6 L HN -0.017 nan 8.230 nan 0.000 0.457 7 F N -1.099 118.851 119.950 -0.000 0.000 1.885 7 F HA 0.110 4.637 4.527 -0.000 0.000 0.228 7 F C 2.123 177.923 175.800 -0.000 0.000 1.217 7 F CA -0.243 57.757 58.000 -0.000 0.000 1.307 7 F CB -0.011 38.989 39.000 -0.000 0.000 1.822 7 F HN -0.286 nan 8.300 nan 0.000 0.336 8 E N 1.237 121.569 120.200 0.220 0.000 2.038 8 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 8 E C 1.832 178.473 176.600 0.070 0.000 1.000 8 E CA 1.462 57.929 56.400 0.113 0.000 0.803 8 E CB -0.185 29.563 29.700 0.081 0.000 0.750 8 E HN 0.082 nan 8.360 nan 0.000 0.448 9 K N 0.448 120.884 120.400 0.060 0.000 2.281 9 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 9 K C 1.038 177.645 176.600 0.012 0.000 1.046 9 K CA 1.047 57.352 56.287 0.030 0.000 0.938 9 K CB -0.013 32.502 32.500 0.024 0.000 0.737 9 K HN 0.154 nan 8.250 nan 0.000 0.458 10 K N 0.562 120.965 120.400 0.005 0.000 2.414 10 K HA 0.108 4.428 4.320 -0.000 0.000 0.204 10 K C -0.289 176.308 176.600 -0.005 0.000 1.026 10 K CA -0.161 56.115 56.287 -0.017 0.000 1.108 10 K CB 0.812 33.276 32.500 -0.060 0.000 0.855 10 K HN -0.073 nan 8.250 nan 0.000 0.517 11 Q N -0.472 119.340 119.800 0.020 0.000 2.494 11 Q HA -0.154 4.186 4.340 -0.000 0.000 0.266 11 Q C -0.459 175.564 176.000 0.039 0.000 1.053 11 Q CA 0.711 56.532 55.803 0.029 0.000 1.029 11 Q CB -2.362 26.385 28.738 0.015 0.000 1.423 11 Q HN 0.187 nan 8.270 nan 0.000 0.516 12 V N 0.611 120.559 119.914 0.057 0.000 2.630 12 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 12 V C 0.559 176.790 176.094 0.228 0.000 1.046 12 V CA -0.661 61.688 62.300 0.083 0.000 0.934 12 V CB 1.150 32.952 31.823 -0.035 0.000 1.003 12 V HN -0.302 nan 8.190 nan 0.000 0.451 13 Q N 2.169 122.098 119.800 0.215 0.000 2.823 13 Q HA 0.454 4.793 4.340 -0.000 0.000 0.230 13 Q C 0.800 176.951 176.000 0.250 0.000 1.026 13 Q CA -0.667 55.258 55.803 0.202 0.000 0.940 13 Q CB 1.390 30.184 28.738 0.094 0.000 1.382 13 Q HN 0.258 nan 8.270 nan 0.000 0.502 14 G N -0.357 108.441 108.800 -0.002 0.000 2.764 14 G HA2 0.042 4.002 3.960 -0.000 0.000 0.218 14 G HA3 0.042 4.002 3.960 -0.000 0.000 0.218 14 G C -0.369 174.529 174.900 -0.002 0.000 1.304 14 G CA -0.170 44.929 45.100 -0.002 0.000 0.847 14 G HN 0.221 nan 8.290 nan 0.000 0.610 15 R N 0.000 120.499 120.500 -0.002 0.000 2.786 15 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 15 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535