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 2hpz_1_B DATA FIRST_RESID 1 DATA SEQUENCE KLKLLVVIRL K 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 L N 1.952 123.175 121.223 -0.000 0.000 2.195 2 L HA 0.111 4.451 4.340 -0.000 0.000 0.517 2 L C -0.089 176.782 176.870 -0.000 0.000 0.769 2 L CA 0.949 55.789 54.840 -0.000 0.000 2.004 2 L CB -0.917 41.142 42.059 -0.000 0.000 1.398 2 L HN 0.698 8.928 8.230 -0.000 0.000 0.417 3 K N -0.289 120.111 120.400 -0.000 0.000 3.730 3 K HA 0.378 4.698 4.320 -0.000 0.000 0.166 3 K C 0.278 176.878 176.600 -0.000 0.000 1.148 3 K CA -0.407 55.880 56.287 -0.000 0.000 1.638 3 K CB 0.241 32.741 32.500 -0.000 0.000 2.264 3 K HN 0.043 8.293 8.250 -0.000 0.000 0.518 4 L N 0.780 122.003 121.223 -0.000 0.000 2.770 4 L HA 0.333 4.673 4.340 -0.000 0.000 0.229 4 L C -0.150 176.720 176.870 -0.000 0.000 1.173 4 L CA -0.310 54.530 54.840 -0.000 0.000 0.871 4 L CB 0.003 42.062 42.059 -0.000 0.000 1.682 4 L HN 0.506 8.736 8.230 -0.000 0.000 0.523 5 L N -0.250 120.973 121.223 -0.000 0.000 1.989 5 L HA -0.145 4.195 4.340 -0.000 0.000 0.641 5 L C -0.532 176.338 176.870 -0.000 0.000 1.008 5 L CA -0.248 54.592 54.840 -0.000 0.000 1.343 5 L CB -0.667 41.392 42.059 -0.000 0.000 2.115 5 L HN 0.413 8.643 8.230 -0.000 0.000 1.011 6 V N 2.004 121.918 119.914 -0.000 0.000 4.478 6 V HA 0.365 4.485 4.120 -0.000 0.000 0.161 6 V C 0.888 176.982 176.094 -0.000 0.000 1.207 6 V CA 0.551 62.851 62.300 -0.000 0.000 1.271 6 V CB 1.238 33.061 31.823 -0.000 0.000 1.593 6 V HN 0.536 8.726 8.190 -0.000 0.000 0.573 7 V N 1.184 121.098 119.914 -0.000 0.000 6.241 7 V HA -0.107 4.013 4.120 -0.000 0.000 0.343 7 V C -0.676 175.418 176.094 -0.000 0.000 0.346 7 V CA 0.530 62.830 62.300 -0.000 0.000 0.717 7 V CB -1.397 30.426 31.823 -0.000 0.000 0.362 7 V HN 0.508 8.698 8.190 -0.000 0.000 1.499 8 I N 0.415 120.985 120.570 -0.000 0.000 2.602 8 I HA 0.334 4.504 4.170 -0.000 0.000 0.274 8 I C 0.256 176.372 176.117 -0.000 0.000 1.191 8 I CA -0.407 60.893 61.300 -0.000 0.000 1.068 8 I CB 1.445 39.445 38.000 -0.000 0.000 1.274 8 I HN 0.180 8.390 8.210 -0.000 0.000 0.485 9 R N 3.643 124.143 120.500 -0.000 0.000 2.726 9 R HA 0.395 4.734 4.340 -0.000 0.000 0.272 9 R C 0.471 176.771 176.300 -0.000 0.000 1.097 9 R CA -0.020 56.080 56.100 -0.000 0.000 1.198 9 R CB 0.622 30.922 30.300 -0.000 0.000 1.114 9 R HN 0.572 8.842 8.270 -0.000 0.000 0.550 10 L N -0.144 121.079 121.223 -0.000 0.000 3.036 10 L HA 0.482 4.822 4.340 -0.000 0.000 0.237 10 L C 0.278 177.148 176.870 -0.000 0.000 1.319 10 L CA -0.238 54.602 54.840 -0.000 0.000 1.112 10 L CB -0.179 41.880 42.059 -0.000 0.000 1.480 10 L HN 0.300 8.530 8.230 -0.000 0.000 0.506 11 K N 0.000 120.400 120.400 -0.000 0.000 0.000 11 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 11 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 11 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 11 K HN 0.000 8.250 8.250 -0.000 0.000 0.000