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 1qwf_1_B DATA FIRST_RESID 71 DATA SEQUENCE VSLARRPLPP LP 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 71 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 71 V C 0.000 176.094 176.094 -0.000 0.000 1.182 71 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 71 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 72 S N 1.045 116.745 115.700 -0.000 0.000 2.302 72 S HA 0.136 4.606 4.470 -0.000 0.000 0.258 72 S C 0.618 175.218 174.600 -0.000 0.000 0.957 72 S CA 0.287 58.487 58.200 -0.000 0.000 1.330 72 S CB 0.476 63.676 63.200 -0.000 0.000 0.982 72 S HN -0.233 8.077 8.310 -0.000 0.000 0.459 73 L N 0.992 122.215 121.223 -0.000 0.000 2.611 73 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 73 L C 0.158 177.028 176.870 -0.000 0.000 1.137 73 L CA 0.437 55.277 54.840 -0.000 0.000 0.901 73 L CB -0.799 41.260 42.059 -0.000 0.000 1.098 73 L HN -0.211 8.019 8.230 -0.000 0.000 0.456 74 A N -0.253 122.567 122.820 -0.000 0.000 2.195 74 A HA 0.014 4.334 4.320 -0.000 0.000 0.210 74 A C 0.090 177.674 177.584 -0.000 0.000 1.165 74 A CA 0.419 52.456 52.037 -0.000 0.000 0.806 74 A CB -0.074 18.926 19.000 -0.000 0.000 0.847 74 A HN -0.006 8.063 8.150 -0.000 0.082 0.482 75 R N 0.175 120.675 120.500 -0.000 0.000 2.391 75 R HA 0.109 4.449 4.340 -0.000 0.000 0.310 75 R C -0.783 175.517 176.300 -0.000 0.000 1.174 75 R CA -0.229 55.871 56.100 -0.000 0.000 1.118 75 R CB -0.690 29.610 30.300 -0.000 0.000 1.134 75 R HN -0.481 7.742 8.270 -0.000 0.047 0.524 76 R N 2.475 122.975 120.500 -0.000 0.000 2.799 76 R HA 0.363 4.703 4.340 -0.000 0.000 0.270 76 R C -2.437 173.863 176.300 -0.000 0.000 1.010 76 R CA -2.248 53.852 56.100 -0.000 0.000 0.916 76 R CB 1.705 32.005 30.300 -0.000 0.000 1.228 76 R HN -0.247 8.023 8.270 -0.000 0.000 0.469 77 P HA 0.093 4.513 4.420 -0.000 0.000 0.277 77 P C -0.764 176.536 177.300 -0.000 0.000 1.354 77 P CA -0.317 62.783 63.100 -0.000 0.000 0.891 77 P CB -0.211 31.489 31.700 -0.000 0.000 1.058 78 L N 4.694 125.917 121.223 -0.000 0.000 2.581 78 L HA -0.165 4.175 4.340 -0.000 0.000 0.299 78 L C -0.713 176.157 176.870 -0.000 0.000 1.261 78 L CA -0.219 54.621 54.840 -0.000 0.000 0.866 78 L CB -0.661 41.398 42.059 -0.000 0.000 1.113 78 L HN -0.164 8.066 8.230 -0.000 0.000 0.514 79 P HA 0.250 4.670 4.420 -0.000 0.000 0.277 79 P C -2.257 175.043 177.300 -0.000 0.000 1.271 79 P CA -2.001 61.099 63.100 -0.000 0.000 0.795 79 P CB -0.553 31.147 31.700 -0.000 0.000 1.101 80 P HA 0.076 4.496 4.420 -0.000 0.000 0.276 80 P C -0.599 176.701 177.300 -0.000 0.000 1.264 80 P CA -0.271 62.829 63.100 -0.000 0.000 0.769 80 P CB 0.065 31.765 31.700 -0.000 0.000 0.840 81 L N 4.374 125.597 121.223 -0.000 0.000 2.473 81 L HA 0.225 4.565 4.340 -0.000 0.000 0.268 81 L C 0.065 176.935 176.870 -0.000 0.000 1.215 81 L CA -0.948 53.892 54.840 -0.000 0.000 0.823 81 L CB -0.710 41.349 42.059 -0.000 0.000 1.099 81 L HN 0.160 8.390 8.230 -0.000 0.000 0.483 82 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 82 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 82 P CB 0.000 31.700 31.700 -0.000 0.000 0.726