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 2gph_1_B DATA FIRST_RESID 16 DATA SEQUENCE RLQERRGSNV ALMLDC 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 16 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 16 R C 0.000 176.300 176.300 -0.000 0.000 0.893 16 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 16 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 17 L N 3.255 124.478 121.223 -0.000 0.000 2.089 17 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 17 L C 2.017 178.887 176.870 -0.000 0.000 1.079 17 L CA 2.443 57.283 54.840 -0.000 0.000 0.758 17 L CB -0.423 41.636 42.059 -0.000 0.000 0.891 17 L HN 0.812 9.042 8.230 -0.000 0.000 0.433 18 Q N -0.611 119.189 119.800 -0.000 0.000 2.084 18 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 18 Q C 2.012 178.012 176.000 -0.000 0.000 0.978 18 Q CA 2.055 57.858 55.803 -0.000 0.000 0.844 18 Q CB -0.158 28.580 28.738 -0.000 0.000 0.898 18 Q HN 0.752 9.022 8.270 -0.000 0.000 0.426 19 E N 0.180 120.380 120.200 -0.000 0.000 2.051 19 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 19 E C 2.164 178.764 176.600 -0.000 0.000 0.991 19 E CA 0.918 57.318 56.400 -0.000 0.000 0.799 19 E CB -0.155 29.545 29.700 -0.000 0.000 0.748 19 E HN 0.246 8.606 8.360 -0.000 0.000 0.449 20 R N 0.695 121.195 120.500 -0.000 0.000 2.119 20 R HA -0.116 4.224 4.340 -0.000 0.000 0.246 20 R C 1.936 178.236 176.300 -0.000 0.000 1.146 20 R CA 1.271 57.371 56.100 -0.000 0.000 0.962 20 R CB 0.112 30.412 30.300 -0.000 0.000 0.863 20 R HN -0.039 8.231 8.270 -0.000 0.000 0.442 21 R N -0.797 119.703 120.500 -0.000 0.000 2.313 21 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 21 R C 0.899 177.199 176.300 -0.000 0.000 0.958 21 R CA 0.843 56.943 56.100 -0.000 0.000 1.047 21 R CB 0.229 30.529 30.300 -0.000 0.000 0.955 21 R HN 0.542 8.812 8.270 -0.000 0.000 0.481 22 G N 0.715 109.515 108.800 -0.000 0.000 2.136 22 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 22 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 22 G C 0.067 174.967 174.900 -0.000 0.000 0.989 22 G CA 0.586 45.687 45.100 -0.000 0.000 0.682 22 G HN 0.341 8.631 8.290 -0.000 0.000 0.522 23 S N 0.695 116.395 115.700 -0.000 0.000 2.475 23 S HA 0.479 4.949 4.470 -0.000 0.000 0.281 23 S C 1.600 176.200 174.600 -0.000 0.000 1.198 23 S CA 0.111 58.311 58.200 -0.000 0.000 1.063 23 S CB 0.367 63.567 63.200 -0.000 0.000 0.972 23 S HN 0.538 8.848 8.310 -0.000 0.000 0.486 24 N N 3.965 122.665 118.700 -0.000 0.000 2.388 24 N HA -0.033 4.707 4.740 -0.000 0.000 0.176 24 N C 0.078 175.588 175.510 -0.000 0.000 1.062 24 N CA 0.170 53.220 53.050 -0.000 0.000 0.895 24 N CB -0.440 38.047 38.487 -0.000 0.000 1.018 24 N HN 0.394 8.774 8.380 -0.000 0.000 0.456 25 V N 2.265 122.179 119.914 -0.000 0.000 2.555 25 V HA -0.010 4.110 4.120 -0.000 0.000 0.299 25 V C 0.928 177.022 176.094 -0.000 0.000 1.012 25 V CA -0.092 62.208 62.300 -0.000 0.000 1.180 25 V CB -0.486 31.337 31.823 -0.000 0.000 0.887 25 V HN 0.424 8.614 8.190 -0.000 0.000 0.476 26 A N 7.807 130.627 122.820 -0.000 0.000 2.666 26 A HA 0.441 4.761 4.320 -0.000 0.000 0.301 26 A C 0.070 177.654 177.584 -0.000 0.000 1.470 26 A CA -0.317 51.720 52.037 -0.000 0.000 1.159 26 A CB -0.530 18.470 19.000 -0.000 0.000 1.116 26 A HN 0.821 8.971 8.150 -0.000 0.000 0.548 27 L N 3.545 124.768 121.223 -0.000 0.000 2.325 27 L HA 0.279 4.619 4.340 -0.000 0.000 0.284 27 L C 0.259 177.129 176.870 -0.000 0.000 1.089 27 L CA 0.310 55.150 54.840 -0.000 0.000 0.836 27 L CB 0.330 42.389 42.059 -0.000 0.000 1.184 27 L HN 0.671 8.901 8.230 -0.000 0.000 0.444 28 M N 4.261 123.861 119.600 -0.000 0.000 2.644 28 M HA 0.583 5.063 4.480 -0.000 0.000 0.316 28 M C -0.697 175.603 176.300 -0.000 0.000 1.200 28 M CA -0.594 54.706 55.300 -0.000 0.000 0.944 28 M CB 2.372 34.972 32.600 -0.000 0.000 1.691 28 M HN 0.390 8.680 8.290 -0.000 0.000 0.471 29 L N 0.341 121.564 121.223 -0.000 0.000 2.342 29 L HA 0.389 4.729 4.340 -0.000 0.000 0.271 29 L C -0.095 176.775 176.870 -0.000 0.000 1.008 29 L CA -0.378 54.462 54.840 -0.000 0.000 0.818 29 L CB 1.883 43.942 42.059 -0.000 0.000 1.296 29 L HN 0.727 8.957 8.230 -0.000 0.000 0.427 30 D N -0.109 120.291 120.400 -0.000 0.000 2.389 30 D HA 0.128 4.768 4.640 -0.000 0.000 0.206 30 D C -0.058 176.242 176.300 -0.000 0.000 1.055 30 D CA 0.133 54.133 54.000 -0.000 0.000 0.856 30 D CB 0.645 41.445 40.800 -0.000 0.000 0.957 30 D HN 0.647 9.017 8.370 -0.000 0.000 0.509 31 C N 0.000 119.300 119.300 -0.000 0.000 2.653 31 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 31 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 31 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 31 C HN 0.000 8.230 8.230 -0.000 0.000 0.568