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 2r9q_1_Y DATA FIRST_RESID 1017 DATA SEQUENCE VEVPLAGAV 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 1017 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1017 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1017 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1017 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 1018 E N 3.734 123.934 120.200 -0.000 0.000 2.398 1018 E HA 0.556 4.906 4.350 -0.000 0.000 0.263 1018 E C -0.349 176.251 176.600 -0.000 0.000 1.046 1018 E CA -0.459 55.941 56.400 -0.000 0.000 0.908 1018 E CB 1.642 31.342 29.700 -0.000 0.000 0.963 1018 E HN 0.276 8.636 8.360 -0.000 0.000 0.431 1019 V N 3.870 123.784 119.914 -0.000 0.000 2.837 1019 V HA 0.129 4.249 4.120 -0.000 0.000 0.310 1019 V C -1.488 174.606 176.094 -0.000 0.000 1.059 1019 V CA -1.745 60.555 62.300 -0.000 0.000 1.004 1019 V CB 1.629 33.452 31.823 -0.000 0.000 1.045 1019 V HN 0.748 8.938 8.190 -0.000 0.000 0.465 1020 P HA -0.040 4.380 4.420 -0.000 0.000 0.221 1020 P C 0.919 178.219 177.300 -0.000 0.000 1.145 1020 P CA 1.099 64.198 63.100 -0.000 0.000 0.795 1020 P CB 0.128 31.828 31.700 -0.000 0.000 0.775 1021 L N -1.873 119.350 121.223 -0.000 0.000 2.653 1021 L HA 0.280 4.620 4.340 -0.000 0.000 0.231 1021 L C 0.934 177.804 176.870 -0.000 0.000 1.153 1021 L CA -0.768 54.072 54.840 -0.000 0.000 0.933 1021 L CB -0.607 41.452 42.059 -0.000 0.000 1.175 1021 L HN -0.137 8.093 8.230 -0.000 0.000 0.473 1022 A N 0.305 123.125 122.820 -0.000 0.000 2.561 1022 A HA 0.352 4.672 4.320 -0.000 0.000 0.234 1022 A C 1.208 178.792 177.584 -0.000 0.000 1.055 1022 A CA 0.792 52.829 52.037 -0.000 0.000 0.756 1022 A CB 0.250 19.250 19.000 -0.000 0.000 0.986 1022 A HN 0.380 8.530 8.150 -0.000 0.000 0.505 1023 G N 0.839 109.639 108.800 -0.000 0.000 2.549 1023 G HA2 0.455 4.415 3.960 -0.000 0.000 0.219 1023 G HA3 0.455 4.415 3.960 -0.000 0.000 0.219 1023 G C 0.682 175.582 174.900 -0.000 0.000 1.677 1023 G CA 0.507 45.607 45.100 -0.000 0.000 0.929 1023 G HN 1.505 9.795 8.290 -0.000 0.000 0.549 1024 A N -0.473 122.347 122.820 -0.000 0.000 2.328 1024 A HA 0.669 4.989 4.320 -0.000 0.000 0.284 1024 A C -0.402 177.182 177.584 -0.000 0.000 1.160 1024 A CA -0.199 51.838 52.037 -0.000 0.000 0.818 1024 A CB 1.147 20.147 19.000 -0.000 0.000 1.087 1024 A HN 1.344 9.494 8.150 -0.000 0.000 0.504 1025 V N 0.000 119.914 119.914 -0.000 0.000 2.409 1025 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1025 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1025 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 1025 V HN 0.000 8.190 8.190 -0.000 0.000 0.556