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 1iza_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCGSH LVQALYLVCG ERGFFYTPKT 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.843 175.800 0.071 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.005 39.000 0.008 0.000 1.145 2 V N 2.336 122.420 119.914 0.283 0.000 2.328 2 V HA 0.484 4.551 4.120 -0.088 0.000 0.278 2 V C 0.064 176.263 176.094 0.175 0.000 1.021 2 V CA 0.470 62.914 62.300 0.240 0.000 0.838 2 V CB 0.752 32.706 31.823 0.219 0.000 0.999 2 V HN 0.689 nan 8.190 nan 0.000 0.447 3 N N 3.900 122.698 118.700 0.163 0.000 2.531 3 N HA -0.088 4.600 4.740 -0.088 0.000 0.302 3 N C 1.201 176.779 175.510 0.113 0.000 0.681 3 N CA 0.569 53.686 53.050 0.112 0.000 0.948 3 N CB 0.032 38.577 38.487 0.097 0.000 2.233 3 N HN 0.411 nan 8.380 nan 0.000 1.422 4 Q N -0.049 119.828 119.800 0.128 0.000 2.224 4 Q HA 0.032 4.319 4.340 -0.088 0.000 0.203 4 Q C 1.594 177.690 176.000 0.160 0.000 0.970 4 Q CA 1.855 57.734 55.803 0.127 0.000 0.865 4 Q CB -0.359 28.445 28.738 0.110 0.000 0.922 4 Q HN 0.609 nan 8.270 nan 0.000 0.445 5 H N -0.739 118.384 119.070 0.088 0.000 2.431 5 H HA 0.055 4.565 4.556 -0.076 0.000 0.295 5 H C 1.379 176.755 175.328 0.080 0.000 1.038 5 H CA 0.706 56.801 56.048 0.079 0.000 1.360 5 H CB 0.141 29.951 29.762 0.080 0.000 1.433 5 H HN 0.108 nan 8.280 nan 0.000 0.536 6 L N 0.051 121.335 121.223 0.101 0.000 1.988 6 L HA -0.159 4.128 4.340 -0.088 0.000 0.207 6 L C 2.892 179.864 176.870 0.170 0.000 1.071 6 L CA 1.763 56.661 54.840 0.096 0.000 0.744 6 L CB -1.164 40.969 42.059 0.122 0.000 0.893 6 L HN 0.552 nan 8.230 nan 0.000 0.433 7 C N -0.350 119.032 119.300 0.137 0.000 2.413 7 C HA -0.098 4.309 4.460 -0.088 0.000 0.277 7 C C 2.884 177.962 174.990 0.146 0.000 1.265 7 C CA 0.800 59.903 59.018 0.142 0.000 1.752 7 C CB -1.528 26.253 27.740 0.067 0.000 1.998 7 C HN 0.635 nan 8.230 nan 0.000 0.489 8 G N -0.224 108.610 108.800 0.058 0.000 2.422 8 G HA2 -0.240 3.667 3.960 -0.088 0.000 0.218 8 G HA3 -0.240 3.667 3.960 -0.088 0.000 0.218 8 G C 1.930 176.712 174.900 -0.197 0.000 1.146 8 G CA 1.305 46.378 45.100 -0.045 0.000 0.769 8 G HN 0.689 nan 8.290 nan 0.000 0.547 9 S N -0.148 115.430 115.700 -0.202 0.000 2.399 9 S HA -0.145 4.273 4.470 -0.088 0.000 0.231 9 S C 2.085 176.486 174.600 -0.331 0.000 1.022 9 S CA 1.491 59.505 58.200 -0.310 0.000 0.983 9 S CB -0.526 62.463 63.200 -0.351 0.000 0.803 9 S HN 0.615 nan 8.310 nan 0.000 0.480 10 H N 0.564 119.569 119.070 -0.108 0.000 2.403 10 H HA 0.132 4.667 4.556 -0.034 0.000 0.298 10 H C 2.239 177.521 175.328 -0.076 0.000 1.059 10 H CA 1.116 57.120 56.048 -0.073 0.000 1.363 10 H CB -0.321 29.413 29.762 -0.047 0.000 1.410 10 H HN 0.332 nan 8.280 nan 0.000 0.528 11 L N 1.055 122.304 121.223 0.043 0.000 1.944 11 L HA -0.179 4.109 4.340 -0.088 0.000 0.218 11 L C 2.686 179.494 176.870 -0.103 0.000 1.075 11 L CA 2.019 56.856 54.840 -0.005 0.000 0.767 11 L CB -0.545 41.529 42.059 0.026 0.000 0.890 11 L HN 0.215 nan 8.230 nan 0.000 0.434 12 V N -3.027 116.766 119.914 -0.201 0.000 3.241 12 V HA -0.208 3.859 4.120 -0.088 0.000 0.269 12 V C 2.009 178.017 176.094 -0.144 0.000 1.151 12 V CA 1.461 63.626 62.300 -0.226 0.000 1.158 12 V CB -0.424 31.267 31.823 -0.221 0.000 0.764 12 V HN 0.517 nan 8.190 nan 0.000 0.508 13 Q N 0.567 120.300 119.800 -0.111 0.000 2.123 13 Q HA 0.175 4.462 4.340 -0.088 0.000 0.196 13 Q C 2.274 178.277 176.000 0.006 0.000 0.958 13 Q CA 1.526 57.305 55.803 -0.041 0.000 0.841 13 Q CB -0.319 28.375 28.738 -0.073 0.000 0.915 13 Q HN 0.681 nan 8.270 nan 0.000 0.455 14 A N 0.469 123.262 122.820 -0.044 0.000 1.898 14 A HA -0.112 4.155 4.320 -0.088 0.000 0.216 14 A C 1.943 179.449 177.584 -0.131 0.000 1.181 14 A CA 0.999 53.005 52.037 -0.053 0.000 0.620 14 A CB -0.711 18.263 19.000 -0.042 0.000 0.819 14 A HN 0.449 nan 8.150 nan 0.000 0.442 15 L N -1.659 119.407 121.223 -0.262 0.000 2.362 15 L HA -0.153 4.135 4.340 -0.088 0.000 0.219 15 L C 2.419 178.990 176.870 -0.499 0.000 1.134 15 L CA 1.269 55.794 54.840 -0.525 0.000 0.807 15 L CB -0.392 41.069 42.059 -0.996 0.000 0.927 15 L HN 0.709 nan 8.230 nan 0.000 0.447 16 Y N -0.439 119.681 120.300 -0.300 0.000 2.262 16 Y HA -0.126 4.378 4.550 -0.078 0.000 0.295 16 Y C 2.191 178.076 175.900 -0.026 0.000 1.121 16 Y CA 0.895 58.973 58.100 -0.038 0.000 1.144 16 Y CB 0.011 38.499 38.460 0.046 0.000 1.043 16 Y HN -0.105 nan 8.280 nan 0.000 0.528 17 L N -0.010 121.073 121.223 -0.233 0.000 1.976 17 L HA -0.177 4.111 4.340 -0.088 0.000 0.209 17 L C 2.569 179.309 176.870 -0.215 0.000 1.071 17 L CA 1.591 56.278 54.840 -0.256 0.000 0.746 17 L CB -1.473 40.546 42.059 -0.066 0.000 0.890 17 L HN 0.221 nan 8.230 nan 0.000 0.432 18 V N -1.196 118.630 119.914 -0.146 0.000 2.287 18 V HA -0.351 3.716 4.120 -0.088 0.000 0.248 18 V C 2.570 178.604 176.094 -0.099 0.000 1.053 18 V CA 1.940 64.176 62.300 -0.106 0.000 1.027 18 V CB -0.494 31.279 31.823 -0.083 0.000 0.646 18 V HN 0.567 nan 8.190 nan 0.000 0.447 19 C N -0.543 118.693 119.300 -0.106 0.000 2.467 19 C HA 0.268 4.676 4.460 -0.088 0.000 0.279 19 C C 2.318 177.277 174.990 -0.051 0.000 1.347 19 C CA -0.019 58.982 59.018 -0.028 0.000 1.748 19 C CB -1.390 26.387 27.740 0.061 0.000 1.977 19 C HN 0.798 nan 8.230 nan 0.000 0.501 20 G N 1.502 110.200 108.800 -0.169 0.000 2.693 20 G HA2 -0.448 3.460 3.960 -0.088 0.000 0.354 20 G HA3 -0.448 3.460 3.960 -0.088 0.000 0.354 20 G C 0.784 175.644 174.900 -0.067 0.000 1.207 20 G CA 1.736 46.702 45.100 -0.223 0.000 0.958 20 G HN 0.425 nan 8.290 nan 0.000 0.560 21 E N 0.602 120.777 120.200 -0.042 0.000 2.154 21 E HA -0.269 4.029 4.350 -0.088 0.000 0.240 21 E C 2.538 179.151 176.600 0.022 0.000 1.059 21 E CA 2.447 58.843 56.400 -0.006 0.000 0.954 21 E CB -0.477 29.219 29.700 -0.007 0.000 0.842 21 E HN 0.698 nan 8.360 nan 0.000 0.508 22 R N 0.384 120.906 120.500 0.037 0.000 2.293 22 R HA 0.147 4.434 4.340 -0.088 0.000 0.219 22 R C 1.507 177.860 176.300 0.089 0.000 1.091 22 R CA 0.734 56.871 56.100 0.061 0.000 1.004 22 R CB -0.941 29.400 30.300 0.068 0.000 0.865 22 R HN 0.350 nan 8.270 nan 0.000 0.469 23 G N 0.864 109.735 108.800 0.117 0.000 2.578 23 G HA2 -0.250 3.658 3.960 -0.088 0.000 0.275 23 G HA3 -0.250 3.658 3.960 -0.088 0.000 0.275 23 G C -0.067 175.010 174.900 0.294 0.000 1.271 23 G CA 0.388 45.588 45.100 0.167 0.000 0.941 23 G HN 0.584 nan 8.290 nan 0.000 0.564 24 F N -4.295 115.647 119.950 -0.013 0.000 2.952 24 F HA 0.646 5.118 4.527 -0.092 0.000 0.329 24 F C -1.526 174.236 175.800 -0.062 0.000 1.137 24 F CA -2.111 55.934 58.000 0.074 0.000 0.889 24 F CB 0.323 39.383 39.000 0.101 0.000 1.335 24 F HN 0.624 nan 8.300 nan 0.000 0.449 25 F N 2.310 122.324 119.950 0.106 0.000 2.402 25 F HA 0.447 4.923 4.527 -0.085 0.000 0.355 25 F C -0.802 175.151 175.800 0.257 0.000 1.123 25 F CA -0.860 57.174 58.000 0.057 0.000 1.021 25 F CB 1.360 40.382 39.000 0.037 0.000 1.160 25 F HN 0.578 nan 8.300 nan 0.000 0.451 26 Y N 3.335 123.785 120.300 0.251 0.000 2.404 26 Y HA 0.432 4.939 4.550 -0.070 0.000 0.344 26 Y C 0.066 176.081 175.900 0.190 0.000 0.970 26 Y CA -0.855 57.419 58.100 0.290 0.000 1.180 26 Y CB 0.825 39.463 38.460 0.297 0.000 1.138 26 Y HN 0.594 nan 8.280 nan 0.000 0.510 27 T N 5.974 120.355 114.554 -0.290 0.000 3.064 27 T HA 0.375 4.672 4.350 -0.088 0.000 0.367 27 T C -2.086 172.355 174.700 -0.432 0.000 1.202 27 T CA -1.853 60.109 62.100 -0.229 0.000 1.133 27 T CB 1.129 69.956 68.868 -0.069 0.000 1.074 27 T HN 0.394 nan 8.240 nan 0.000 0.519 28 P HA -0.250 nan 4.420 nan 0.000 0.229 28 P C 1.486 178.677 177.300 -0.181 0.000 0.941 28 P CA 0.966 63.872 63.100 -0.323 0.000 1.063 28 P CB 0.265 31.935 31.700 -0.050 0.000 0.648 29 K N -1.573 118.778 120.400 -0.083 0.000 2.007 29 K HA -0.014 4.253 4.320 -0.088 0.000 0.206 29 K C 0.064 176.626 176.600 -0.063 0.000 1.047 29 K CA 1.728 57.982 56.287 -0.055 0.000 0.937 29 K CB -0.522 31.957 32.500 -0.035 0.000 0.718 29 K HN 0.347 nan 8.250 nan 0.000 0.438 30 T N 0.000 114.518 114.554 -0.060 0.000 3.816 30 T HA 0.000 4.297 4.350 -0.088 0.000 0.228 30 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 30 T CB 0.000 68.832 68.868 -0.060 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658