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 1vyj_1_J DATA FIRST_RESID 1 DATA SEQUENCE SAVLQKKITD YFHPKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 A N 2.467 125.287 122.820 0.001 0.000 2.556 2 A HA 0.565 4.885 4.320 0.000 0.000 0.208 2 A C 0.427 178.012 177.584 0.002 0.000 1.156 2 A CA 0.165 52.203 52.037 0.001 0.000 1.290 2 A CB -1.005 17.996 19.000 0.001 0.000 1.169 2 A HN 1.895 nan 8.150 nan 0.000 0.468 3 V N -2.484 117.431 119.914 0.002 0.000 0.725 3 V HA -0.251 3.869 4.120 0.000 0.000 0.097 3 V C 0.225 176.321 176.094 0.004 0.000 0.766 3 V CA 0.923 63.225 62.300 0.004 0.000 3.094 3 V CB -1.132 30.694 31.823 0.004 0.000 0.229 3 V HN 1.437 nan 8.190 nan 0.000 0.065 4 L N -0.181 121.046 121.223 0.007 0.000 2.455 4 L HA 0.690 5.030 4.340 0.000 0.000 0.264 4 L C -0.528 176.349 176.870 0.012 0.000 0.968 4 L CA -0.534 54.310 54.840 0.007 0.000 0.827 4 L CB 1.902 43.965 42.059 0.005 0.000 1.317 4 L HN 0.933 nan 8.230 nan 0.000 0.407 5 Q N 4.177 123.983 119.800 0.011 0.000 2.349 5 Q HA 0.309 4.649 4.340 0.000 0.000 0.254 5 Q C -0.755 175.259 176.000 0.024 0.000 0.980 5 Q CA -0.335 55.478 55.803 0.016 0.000 0.924 5 Q CB 0.749 29.493 28.738 0.011 0.000 1.209 5 Q HN 0.278 nan 8.270 nan 0.000 0.445 6 K N 2.639 123.068 120.400 0.049 0.000 2.136 6 K HA 0.386 4.707 4.320 0.000 0.000 0.237 6 K C -0.607 176.038 176.600 0.076 0.000 1.048 6 K CA -0.284 56.049 56.287 0.076 0.000 0.880 6 K CB 0.423 33.041 32.500 0.198 0.000 1.105 6 K HN 0.475 nan 8.250 nan 0.000 0.507 7 K N 0.305 120.759 120.400 0.089 0.000 2.464 7 K HA 0.326 4.646 4.320 0.000 0.000 0.253 7 K C 1.150 177.806 176.600 0.092 0.000 0.933 7 K CA -0.506 55.811 56.287 0.051 0.000 0.801 7 K CB 1.336 33.837 32.500 0.001 0.000 1.271 7 K HN 0.215 nan 8.250 nan 0.000 0.430 8 I N 1.387 121.988 120.570 0.052 0.000 2.194 8 I HA -0.295 3.875 4.170 0.000 0.000 0.246 8 I C 1.974 178.069 176.117 -0.038 0.000 1.093 8 I CA 2.194 63.499 61.300 0.008 0.000 1.355 8 I CB -1.077 36.960 38.000 0.063 0.000 1.046 8 I HN 0.888 nan 8.210 nan 0.000 0.413 9 T N -1.891 112.638 114.554 -0.041 0.000 2.946 9 T HA -0.174 4.176 4.350 0.000 0.000 0.271 9 T C 1.285 175.830 174.700 -0.258 0.000 1.104 9 T CA 1.338 63.364 62.100 -0.123 0.000 1.114 9 T CB -0.402 68.427 68.868 -0.065 0.000 0.867 9 T HN 0.246 nan 8.240 nan 0.000 0.513 10 D N 0.322 120.575 120.400 -0.244 0.000 2.277 10 D HA 0.038 4.678 4.640 0.000 0.000 0.208 10 D C 1.072 177.009 176.300 -0.605 0.000 0.962 10 D CA 0.954 54.701 54.000 -0.422 0.000 0.865 10 D CB -0.138 40.322 40.800 -0.567 0.000 0.939 10 D HN 0.631 nan 8.370 nan 0.000 0.510 11 Y N -1.426 118.658 120.300 -0.360 0.000 2.535 11 Y HA 0.290 4.840 4.550 0.000 0.000 0.264 11 Y C 0.499 176.237 175.900 -0.270 0.000 1.087 11 Y CA -0.266 57.624 58.100 -0.349 0.000 1.285 11 Y CB 0.379 38.477 38.460 -0.603 0.000 1.200 11 Y HN -0.213 nan 8.280 nan 0.000 0.514 12 F N 1.010 120.858 119.950 -0.169 0.000 2.482 12 F HA 0.467 4.994 4.527 0.000 0.000 0.331 12 F C 0.040 175.592 175.800 -0.413 0.000 1.115 12 F CA -1.137 56.775 58.000 -0.148 0.000 0.955 12 F CB 1.252 40.231 39.000 -0.034 0.000 1.136 12 F HN -0.079 nan 8.300 nan 0.000 0.452 13 H N 1.577 120.785 119.070 0.229 0.000 2.731 13 H HA 0.352 4.908 4.556 0.000 0.000 0.368 13 H C -2.138 173.240 175.328 0.084 0.000 1.168 13 H CA -1.898 54.222 56.048 0.120 0.000 1.181 13 H CB 1.486 31.297 29.762 0.081 0.000 1.743 13 H HN 0.365 nan 8.280 nan 0.000 0.547 14 P HA -0.022 nan 4.420 nan 0.000 0.267 14 P C 0.605 177.956 177.300 0.085 0.000 1.195 14 P CA 0.105 63.262 63.100 0.096 0.000 0.773 14 P CB 1.238 32.985 31.700 0.078 0.000 0.837 15 K N 0.418 120.847 120.400 0.049 0.000 2.426 15 K HA 0.047 4.367 4.320 0.000 0.000 0.193 15 K C 0.189 176.805 176.600 0.027 0.000 1.028 15 K CA 0.726 57.032 56.287 0.032 0.000 1.047 15 K CB 0.184 32.692 32.500 0.012 0.000 0.821 15 K HN 0.338 nan 8.250 nan 0.000 0.513 16 K N 0.000 120.417 120.400 0.029 0.000 2.780 16 K HA 0.000 4.320 4.320 0.000 0.000 0.191 16 K CA 0.000 56.300 56.287 0.021 0.000 0.838 16 K CB 0.000 32.509 32.500 0.015 0.000 1.064 16 K HN 0.000 nan 8.250 nan 0.000 0.543