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 3fik_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MKVRASVKKL CRNCKIVKRD GVIRVICSAE PKHKQRQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 0.695 121.095 120.400 -0.000 0.000 2.237 2 K HA 0.395 4.715 4.320 -0.000 0.000 0.270 2 K C 1.090 177.693 176.600 0.005 0.000 1.015 2 K CA -0.303 55.986 56.287 0.003 0.000 0.949 2 K CB 1.713 34.218 32.500 0.008 0.000 0.976 2 K HN 0.480 nan 8.250 nan 0.000 0.472 3 V N -0.771 119.146 119.914 0.004 0.000 3.528 3 V HA 0.183 4.303 4.120 -0.000 0.000 0.294 3 V C 0.705 176.801 176.094 0.004 0.000 1.404 3 V CA -0.316 61.986 62.300 0.003 0.000 1.065 3 V CB -0.234 31.589 31.823 0.001 0.000 0.904 3 V HN 0.632 nan 8.190 nan 0.000 0.435 4 R N 0.581 121.084 120.500 0.006 0.000 2.678 4 R HA 0.205 4.545 4.340 -0.000 0.000 0.264 4 R C 1.625 177.929 176.300 0.006 0.000 0.995 4 R CA 0.738 56.842 56.100 0.006 0.000 1.098 4 R CB 0.892 31.197 30.300 0.008 0.000 0.949 4 R HN 0.488 nan 8.270 nan 0.000 0.422 5 A N 2.886 125.709 122.820 0.005 0.000 1.933 5 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 5 A C 0.580 178.167 177.584 0.005 0.000 1.175 5 A CA 1.267 53.307 52.037 0.004 0.000 0.628 5 A CB 0.049 19.051 19.000 0.004 0.000 0.814 5 A HN 0.629 nan 8.150 nan 0.000 0.444 6 S N -1.047 114.657 115.700 0.006 0.000 2.525 6 S HA 0.428 4.898 4.470 -0.000 0.000 0.278 6 S C 0.901 175.506 174.600 0.008 0.000 1.234 6 S CA -0.577 57.627 58.200 0.006 0.000 1.058 6 S CB 1.856 65.060 63.200 0.006 0.000 0.983 6 S HN 0.133 nan 8.310 nan 0.000 0.495 7 V N 2.880 122.799 119.914 0.008 0.000 2.484 7 V HA 0.073 4.193 4.120 -0.000 0.000 0.236 7 V C 0.745 176.846 176.094 0.011 0.000 1.062 7 V CA 0.531 62.837 62.300 0.010 0.000 1.081 7 V CB -0.520 31.308 31.823 0.008 0.000 0.751 7 V HN 0.827 nan 8.190 nan 0.000 0.484 8 K N 0.598 121.003 120.400 0.008 0.000 2.284 8 K HA -0.261 4.059 4.320 -0.000 0.000 0.253 8 K C -0.100 176.503 176.600 0.005 0.000 1.569 8 K CA 1.401 57.692 56.287 0.005 0.000 0.772 8 K CB -1.019 31.485 32.500 0.006 0.000 0.801 8 K HN 0.472 nan 8.250 nan 0.000 0.913 9 K N 0.208 120.608 120.400 0.000 0.000 2.385 9 K HA 0.439 4.759 4.320 -0.000 0.000 0.248 9 K C 0.698 177.292 176.600 -0.010 0.000 0.955 9 K CA -0.886 55.398 56.287 -0.005 0.000 0.816 9 K CB 1.378 33.870 32.500 -0.014 0.000 1.250 9 K HN 0.148 nan 8.250 nan 0.000 0.434 10 L N 0.180 121.391 121.223 -0.020 0.000 2.609 10 L HA 0.230 4.570 4.340 -0.000 0.000 0.230 10 L C 0.740 177.532 176.870 -0.130 0.000 1.064 10 L CA 0.494 55.319 54.840 -0.024 0.000 0.873 10 L CB -0.188 41.910 42.059 0.065 0.000 1.139 10 L HN 0.894 nan 8.230 nan 0.000 0.490 11 C N -1.657 117.546 119.300 -0.161 0.000 3.314 11 C HA 0.424 4.884 4.460 -0.000 0.000 0.344 11 C C 1.264 176.185 174.990 -0.114 0.000 1.461 11 C CA -0.888 58.005 59.018 -0.210 0.000 1.249 11 C CB 1.661 29.154 27.740 -0.411 0.000 1.632 11 C HN 0.483 nan 8.230 nan 0.000 0.452 12 R N 0.489 120.930 120.500 -0.098 0.000 2.388 12 R HA 0.268 4.608 4.340 -0.000 0.000 0.247 12 R C -0.102 176.172 176.300 -0.044 0.000 0.931 12 R CA 0.194 56.260 56.100 -0.057 0.000 1.082 12 R CB -0.534 29.738 30.300 -0.046 0.000 1.135 12 R HN 0.652 nan 8.270 nan 0.000 0.525 13 N N 0.002 118.671 118.700 -0.052 0.000 2.205 13 N HA 0.100 4.840 4.740 -0.000 0.000 0.201 13 N C -0.898 174.605 175.510 -0.012 0.000 1.128 13 N CA -0.120 52.915 53.050 -0.026 0.000 0.867 13 N CB 0.831 39.307 38.487 -0.018 0.000 0.996 13 N HN 0.128 nan 8.380 nan 0.000 0.503 14 C N 2.178 121.467 119.300 -0.018 0.000 2.322 14 C HA 0.435 4.895 4.460 -0.000 0.000 0.324 14 C C 0.068 175.055 174.990 -0.005 0.000 1.249 14 C CA -1.072 57.944 59.018 -0.004 0.000 1.453 14 C CB 0.023 27.759 27.740 -0.007 0.000 2.145 14 C HN 0.309 nan 8.230 nan 0.000 0.466 15 K N 3.074 123.475 120.400 0.002 0.000 2.208 15 K HA 0.819 5.139 4.320 -0.000 0.000 0.247 15 K C -1.125 175.478 176.600 0.005 0.000 0.953 15 K CA -0.531 55.757 56.287 0.002 0.000 0.837 15 K CB 1.368 33.868 32.500 0.001 0.000 1.131 15 K HN 0.532 nan 8.250 nan 0.000 0.431 16 I N 3.144 123.716 120.570 0.003 0.000 2.306 16 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 16 I C -0.151 175.969 176.117 0.004 0.000 1.036 16 I CA -0.856 60.446 61.300 0.004 0.000 1.221 16 I CB 1.005 39.007 38.000 0.003 0.000 1.385 16 I HN 0.580 nan 8.210 nan 0.000 0.472 17 V N 3.604 123.520 119.914 0.005 0.000 3.105 17 V HA 0.763 4.883 4.120 -0.000 0.000 0.311 17 V C -0.736 175.361 176.094 0.005 0.000 1.282 17 V CA -0.753 61.550 62.300 0.004 0.000 1.065 17 V CB 2.198 34.024 31.823 0.004 0.000 1.136 17 V HN 0.792 nan 8.190 nan 0.000 0.469 18 K N -0.173 120.230 120.400 0.004 0.000 2.466 18 K HA 0.733 5.053 4.320 -0.000 0.000 0.277 18 K C -1.428 175.175 176.600 0.004 0.000 1.039 18 K CA -1.232 55.058 56.287 0.004 0.000 0.904 18 K CB 2.248 34.750 32.500 0.004 0.000 1.506 18 K HN 0.670 nan 8.250 nan 0.000 0.441 19 R N 1.154 121.656 120.500 0.004 0.000 2.500 19 R HA 0.266 4.606 4.340 -0.000 0.000 0.299 19 R C -1.298 175.004 176.300 0.003 0.000 1.038 19 R CA -0.430 55.672 56.100 0.003 0.000 0.903 19 R CB 1.206 31.508 30.300 0.003 0.000 1.177 19 R HN 0.940 nan 8.270 nan 0.000 0.455 20 D N 1.045 121.446 120.400 0.002 0.000 3.497 20 D HA -0.252 4.388 4.640 -0.000 0.000 0.178 20 D C 1.216 177.517 176.300 0.002 0.000 1.185 20 D CA 1.854 55.855 54.000 0.002 0.000 1.091 20 D CB -0.903 39.898 40.800 0.002 0.000 0.574 20 D HN 0.678 nan 8.370 nan 0.000 0.650 21 G N -0.561 108.240 108.800 0.002 0.000 2.920 21 G HA2 0.314 4.274 3.960 -0.000 0.000 0.208 21 G HA3 0.314 4.274 3.960 -0.000 0.000 0.208 21 G C 0.370 175.272 174.900 0.002 0.000 1.159 21 G CA 0.783 45.884 45.100 0.002 0.000 0.784 21 G HN 0.641 nan 8.290 nan 0.000 0.535 22 V N -1.062 118.854 119.914 0.003 0.000 2.581 22 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 22 V C -0.396 175.700 176.094 0.004 0.000 1.041 22 V CA -1.612 60.690 62.300 0.003 0.000 0.907 22 V CB 2.042 33.866 31.823 0.003 0.000 0.994 22 V HN -0.052 nan 8.190 nan 0.000 0.442 23 I N 4.494 125.067 120.570 0.004 0.000 2.306 23 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 23 I C 0.349 176.470 176.117 0.007 0.000 1.036 23 I CA -0.192 61.111 61.300 0.005 0.000 1.221 23 I CB 0.842 38.845 38.000 0.005 0.000 1.385 23 I HN 0.686 nan 8.210 nan 0.000 0.472 24 R N 4.400 124.904 120.500 0.007 0.000 2.596 24 R HA 0.778 5.118 4.340 -0.000 0.000 0.267 24 R C -0.803 175.504 176.300 0.011 0.000 1.026 24 R CA -0.900 55.206 56.100 0.009 0.000 1.087 24 R CB 2.392 32.697 30.300 0.008 0.000 1.132 24 R HN 0.296 nan 8.270 nan 0.000 0.531 25 V N 2.481 122.404 119.914 0.015 0.000 2.612 25 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 25 V C -0.124 175.984 176.094 0.024 0.000 1.059 25 V CA -0.707 61.605 62.300 0.020 0.000 0.886 25 V CB 2.360 34.198 31.823 0.025 0.000 1.007 25 V HN 0.606 nan 8.190 nan 0.000 0.426 26 I N 4.083 124.666 120.570 0.022 0.000 2.440 26 I HA 0.577 4.747 4.170 -0.000 0.000 0.294 26 I C -0.573 175.565 176.117 0.034 0.000 0.995 26 I CA -0.023 61.291 61.300 0.024 0.000 1.306 26 I CB 1.166 39.176 38.000 0.016 0.000 1.407 26 I HN 0.774 nan 8.210 nan 0.000 0.501 27 C N 5.090 124.417 119.300 0.046 0.000 2.547 27 C HA 0.389 4.849 4.460 -0.000 0.000 0.313 27 C C 1.356 176.378 174.990 0.053 0.000 1.191 27 C CA -0.395 58.662 59.018 0.064 0.000 1.474 27 C CB 1.588 29.408 27.740 0.133 0.000 2.081 27 C HN 0.945 nan 8.230 nan 0.000 0.476 28 S N 2.194 117.921 115.700 0.044 0.000 2.461 28 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 28 S C 1.037 175.662 174.600 0.042 0.000 1.005 28 S CA 1.190 59.410 58.200 0.033 0.000 0.942 28 S CB 0.063 63.276 63.200 0.022 0.000 0.776 28 S HN 0.938 nan 8.310 nan 0.000 0.514 29 A N 1.216 124.079 122.820 0.072 0.000 3.792 29 A HA 0.646 4.966 4.320 -0.000 0.000 0.176 29 A C 0.021 177.660 177.584 0.091 0.000 1.354 29 A CA -0.389 51.698 52.037 0.084 0.000 1.480 29 A CB -0.343 18.723 19.000 0.109 0.000 1.585 29 A HN 0.215 nan 8.150 nan 0.000 0.640 30 E N 1.066 121.329 120.200 0.105 0.000 2.415 30 E HA 0.219 4.569 4.350 -0.000 0.000 0.262 30 E C -2.313 174.225 176.600 -0.104 0.000 1.038 30 E CA -1.839 54.535 56.400 -0.044 0.000 0.921 30 E CB 0.470 30.068 29.700 -0.171 0.000 0.950 30 E HN 0.206 nan 8.360 nan 0.000 0.438 31 P HA 0.156 nan 4.420 nan 0.000 0.220 31 P C -0.873 176.331 177.300 -0.160 0.000 1.806 31 P CA 0.195 63.238 63.100 -0.096 0.000 0.976 31 P CB -0.063 31.608 31.700 -0.048 0.000 1.952 32 K N -0.015 120.182 120.400 -0.338 0.000 2.619 32 K HA 0.180 4.500 4.320 -0.000 0.000 0.201 32 K C 0.132 176.560 176.600 -0.288 0.000 1.090 32 K CA -0.088 56.020 56.287 -0.298 0.000 1.063 32 K CB 0.573 32.897 32.500 -0.293 0.000 0.810 32 K HN 0.425 nan 8.250 nan 0.000 0.506 33 H N -0.730 118.340 119.070 -0.000 0.000 3.771 33 H HA 0.176 4.732 4.556 -0.000 0.000 0.260 33 H C -0.240 175.088 175.328 -0.000 0.000 1.158 33 H CA -0.427 55.621 56.048 -0.000 0.000 1.170 33 H CB 1.039 30.800 29.762 -0.000 0.000 1.539 33 H HN -0.136 nan 8.280 nan 0.000 0.634 34 K N 1.512 121.968 120.400 0.092 0.000 2.107 34 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 34 K C -0.036 176.585 176.600 0.035 0.000 1.012 34 K CA -0.374 55.945 56.287 0.054 0.000 0.920 34 K CB 0.868 33.385 32.500 0.027 0.000 1.033 34 K HN -0.004 nan 8.250 nan 0.000 0.478 35 Q N 1.259 121.075 119.800 0.026 0.000 2.306 35 Q HA 0.206 4.546 4.340 -0.000 0.000 0.265 35 Q C 0.261 176.268 176.000 0.011 0.000 1.022 35 Q CA -0.213 55.601 55.803 0.018 0.000 0.853 35 Q CB 2.182 30.930 28.738 0.016 0.000 1.327 35 Q HN 0.580 nan 8.270 nan 0.000 0.449 36 R N 0.624 121.129 120.500 0.007 0.000 2.250 36 R HA 0.093 4.433 4.340 -0.000 0.000 0.194 36 R C -0.154 176.148 176.300 0.004 0.000 0.927 36 R CA 0.651 56.753 56.100 0.004 0.000 1.052 36 R CB 0.859 31.159 30.300 0.001 0.000 1.055 36 R HN 0.747 nan 8.270 nan 0.000 0.537 37 Q N -1.390 118.413 119.800 0.005 0.000 2.647 37 Q HA 0.390 4.730 4.340 -0.000 0.000 0.283 37 Q C -1.206 174.797 176.000 0.005 0.000 0.943 37 Q CA -0.937 54.869 55.803 0.004 0.000 0.813 37 Q CB 1.243 29.983 28.738 0.003 0.000 1.477 37 Q HN 0.076 nan 8.270 nan 0.000 0.393 38 G N 0.000 108.803 108.800 0.005 0.000 0.000 38 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 38 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 38 G CA 0.000 45.103 45.100 0.005 0.000 0.000 38 G HN 0.000 nan 8.290 nan 0.000 0.000