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 1qwe_1_B DATA FIRST_RESID 71 DATA SEQUENCE APPLPPRNRP RL 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 71 A C 0.000 177.584 177.584 -0.000 0.000 1.274 71 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 71 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 72 P HA 0.361 4.781 4.420 -0.000 0.000 0.277 72 P C -2.347 174.953 177.300 -0.000 0.000 1.271 72 P CA -1.110 61.990 63.100 -0.000 0.000 0.795 72 P CB -0.071 31.629 31.700 -0.000 0.000 1.101 73 P HA 0.107 4.527 4.420 -0.000 0.000 0.279 73 P C -0.636 176.664 177.300 -0.000 0.000 1.239 73 P CA -0.493 62.607 63.100 -0.000 0.000 0.789 73 P CB 0.619 32.319 31.700 -0.000 0.000 0.933 74 L N 2.474 123.697 121.223 -0.000 0.000 2.667 74 L HA -0.038 4.302 4.340 -0.000 0.000 0.278 74 L C -0.552 176.318 176.870 -0.000 0.000 1.217 74 L CA -0.664 54.176 54.840 -0.000 0.000 0.935 74 L CB -0.538 41.521 42.059 -0.000 0.000 1.193 74 L HN 0.047 8.277 8.230 -0.000 0.000 0.493 75 P HA 0.278 4.698 4.420 -0.000 0.000 0.277 75 P C -2.280 175.020 177.300 -0.000 0.000 1.271 75 P CA -1.973 61.127 63.100 -0.000 0.000 0.795 75 P CB -0.541 31.159 31.700 -0.000 0.000 1.101 76 P HA 0.085 4.505 4.420 -0.000 0.000 0.282 76 P C -0.876 176.424 177.300 -0.000 0.000 1.262 76 P CA -0.328 62.772 63.100 -0.000 0.000 0.773 76 P CB 0.474 32.174 31.700 -0.000 0.000 0.879 77 R N 4.709 125.209 120.500 -0.000 0.000 2.513 77 R HA -0.206 4.134 4.340 -0.000 0.000 0.333 77 R C 0.565 176.865 176.300 -0.000 0.000 0.925 77 R CA 0.668 56.768 56.100 -0.000 0.000 1.072 77 R CB -0.489 29.811 30.300 -0.000 0.000 0.914 77 R HN 0.293 8.563 8.270 -0.000 0.000 0.408 78 N N 1.249 119.949 118.700 -0.000 0.000 1.594 78 N HA -0.474 4.266 4.740 -0.000 0.000 0.140 78 N C -0.778 174.732 175.510 -0.000 0.000 0.277 78 N CA 2.256 55.306 53.050 -0.000 0.000 1.271 78 N CB 0.106 38.593 38.487 -0.000 0.000 1.353 78 N HN 0.241 8.621 8.380 -0.000 0.000 0.422 79 R N 0.417 120.917 120.500 -0.000 0.000 2.873 79 R HA 0.541 4.881 4.340 -0.000 0.000 0.264 79 R C -2.669 173.631 176.300 -0.000 0.000 1.026 79 R CA -3.046 53.054 56.100 -0.000 0.000 1.002 79 R CB 0.963 31.263 30.300 -0.000 0.000 1.174 79 R HN -0.126 8.144 8.270 -0.000 0.000 0.488 80 P HA 0.301 4.721 4.420 -0.000 0.000 0.277 80 P C -0.510 176.790 177.300 -0.000 0.000 1.354 80 P CA -0.201 62.899 63.100 -0.000 0.000 0.891 80 P CB 0.006 31.706 31.700 -0.000 0.000 1.058 81 R N 1.458 121.958 120.500 -0.000 0.000 3.570 81 R HA -0.516 3.824 4.340 -0.000 0.000 0.400 81 R C -0.574 175.726 176.300 -0.000 0.000 0.601 81 R CA 2.038 58.139 56.100 -0.000 0.000 0.561 81 R CB -2.205 28.095 30.300 -0.000 0.000 0.620 81 R HN -0.185 8.085 8.270 -0.000 0.000 0.312 82 L N 0.000 121.223 121.223 -0.000 0.000 2.949 82 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 82 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 82 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 82 L HN 0.000 8.230 8.230 -0.000 0.000 0.502