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 2kqq_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCXSD LVEALYLVCG ERGFFYTKPT 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 4.524 4.527 -0.005 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 57.997 58.000 -0.004 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 2 V N 1.250 121.191 119.914 0.044 0.000 3.177 2 V HA 0.234 4.381 4.120 0.044 0.000 0.319 2 V C -1.144 175.056 176.094 0.177 0.000 1.125 2 V CA -1.033 61.300 62.300 0.056 0.000 1.029 2 V CB 2.089 33.874 31.823 -0.063 0.000 1.119 2 V HN 0.205 8.280 8.190 -0.192 0.000 0.452 3 N N 1.051 119.821 118.700 0.116 0.000 2.217 3 N HA -0.196 4.599 4.740 0.092 0.000 0.268 3 N C -0.324 175.273 175.510 0.144 0.000 1.290 3 N CA 1.045 54.166 53.050 0.119 0.000 0.831 3 N CB 0.565 39.134 38.487 0.137 0.000 1.057 3 N HN -0.101 8.327 8.380 0.080 0.000 0.481 4 Q N 3.236 123.087 119.800 0.086 0.000 3.159 4 Q HA -0.039 4.400 4.340 0.164 0.000 0.280 4 Q C -1.058 174.939 176.000 -0.006 0.000 1.403 4 Q CA -0.168 55.675 55.803 0.067 0.000 0.957 4 Q CB -1.504 27.226 28.738 -0.013 0.000 1.729 4 Q HN 0.412 8.709 8.270 0.044 0.000 0.551 5 H N 2.839 121.939 119.070 0.050 0.000 2.594 5 H HA 0.049 4.617 4.556 0.020 0.000 0.304 5 H C -1.046 174.292 175.328 0.016 0.000 1.068 5 H CA 0.114 56.177 56.048 0.025 0.000 1.308 5 H CB 0.555 30.327 29.762 0.017 0.000 1.409 5 H HN -0.134 8.217 8.280 0.201 0.050 0.460 6 L N 5.095 126.399 121.223 0.134 0.000 2.409 6 L HA 0.187 4.563 4.340 0.059 0.000 0.272 6 L C -1.377 175.527 176.870 0.058 0.000 0.980 6 L CA -0.165 54.715 54.840 0.066 0.000 0.826 6 L CB 2.059 44.128 42.059 0.017 0.000 1.268 6 L HN 0.303 8.587 8.230 0.090 0.000 0.407 10 D N 3.044 123.395 120.400 -0.082 0.000 2.262 10 D HA 0.008 4.605 4.640 -0.072 0.000 0.212 10 D C 1.524 177.762 176.300 -0.103 0.000 0.964 10 D CA 1.851 55.809 54.000 -0.069 0.000 0.875 10 D CB 0.804 41.590 40.800 -0.023 0.000 0.996 10 D HN -0.177 8.048 8.370 -0.068 0.104 0.497 11 L N 0.612 121.752 121.223 -0.138 0.000 1.963 11 L HA -0.253 4.015 4.340 -0.121 0.000 0.220 11 L C 1.907 178.613 176.870 -0.273 0.000 1.076 11 L CA 3.258 57.976 54.840 -0.204 0.000 0.772 11 L CB -1.159 40.701 42.059 -0.331 0.000 0.892 11 L HN -0.193 7.875 8.230 -0.122 0.088 0.435 12 V N -2.843 116.869 119.914 -0.337 0.000 2.295 12 V HA -0.423 3.582 4.120 -0.193 0.000 0.246 12 V C 2.764 178.725 176.094 -0.221 0.000 1.049 12 V CA 3.686 65.858 62.300 -0.214 0.000 1.024 12 V CB -1.187 30.601 31.823 -0.059 0.000 0.648 12 V HN -0.156 7.803 8.190 -0.384 0.000 0.447 13 E N -0.476 119.637 120.200 -0.145 0.000 2.219 13 E HA -0.433 3.839 4.350 -0.129 0.000 0.198 13 E C 2.187 178.724 176.600 -0.104 0.000 0.998 13 E CA 3.327 59.653 56.400 -0.122 0.000 0.818 13 E CB -0.270 29.361 29.700 -0.114 0.000 0.741 13 E HN -0.664 7.611 8.360 -0.142 0.000 0.477 14 A N -0.149 122.588 122.820 -0.139 0.000 1.835 14 A HA -0.154 4.161 4.320 -0.008 0.000 0.213 14 A C 1.957 179.409 177.584 -0.220 0.000 1.210 14 A CA 3.143 55.121 52.037 -0.097 0.000 0.605 14 A CB -0.682 18.277 19.000 -0.068 0.000 0.860 14 A HN 0.469 8.278 8.150 -0.160 0.245 0.447 15 L N -1.476 119.497 121.223 -0.417 0.000 2.129 15 L HA -0.437 3.691 4.340 -0.353 0.000 0.212 15 L C 2.476 178.731 176.870 -1.024 0.000 1.087 15 L CA 3.301 57.728 54.840 -0.689 0.000 0.757 15 L CB -0.780 40.760 42.059 -0.865 0.000 0.896 15 L HN -0.384 7.627 8.230 -0.366 0.000 0.434 16 Y N 0.081 119.690 120.300 -1.152 0.000 2.097 16 Y HA -0.478 3.760 4.550 -0.520 0.000 0.282 16 Y C 1.615 177.384 175.900 -0.219 0.000 1.152 16 Y CA 4.373 62.122 58.100 -0.585 0.000 1.136 16 Y CB 0.064 38.376 38.460 -0.248 0.000 0.975 16 Y HN 0.755 8.445 8.280 -0.761 0.133 0.498 17 L N -3.947 117.350 121.223 0.123 0.000 2.131 17 L HA -0.302 4.138 4.340 0.167 0.000 0.206 17 L C 1.590 178.473 176.870 0.021 0.000 1.087 17 L CA 2.407 57.319 54.840 0.121 0.000 0.767 17 L CB 0.325 42.464 42.059 0.133 0.000 0.917 17 L HN -0.741 7.539 8.230 0.083 0.000 0.441 18 V N -1.883 118.014 119.914 -0.029 0.000 2.358 18 V HA -0.383 3.743 4.120 0.010 0.000 0.246 18 V C 0.780 176.846 176.094 -0.047 0.000 1.047 18 V CA 3.857 66.136 62.300 -0.035 0.000 1.035 18 V CB 0.073 31.848 31.823 -0.080 0.000 0.658 18 V HN 0.496 8.526 8.190 -0.065 0.121 0.452 19 C N -3.633 115.613 119.300 -0.090 0.000 2.654 19 C HA 0.285 4.753 4.460 0.013 0.000 0.288 19 C C 0.635 175.614 174.990 -0.017 0.000 1.578 19 C CA 0.950 59.966 59.018 -0.003 0.000 1.941 19 C CB 1.747 29.559 27.740 0.120 0.000 1.856 19 C HN 0.478 8.437 8.230 -0.194 0.155 0.706 20 G N 0.027 108.789 108.800 -0.064 0.000 2.496 20 G HA2 -0.298 3.370 3.960 -0.617 0.000 0.243 20 G HA3 -0.298 3.477 3.960 -0.210 0.059 0.243 20 G C 0.279 175.146 174.900 -0.056 0.000 1.176 20 G CA 0.764 45.727 45.100 -0.228 0.000 0.940 20 G HN 0.018 8.254 8.290 -0.091 0.000 0.573 21 E N 3.454 123.599 120.200 -0.092 0.000 2.472 21 E HA -0.156 4.169 4.350 -0.041 0.000 0.200 21 E C 0.840 177.442 176.600 0.003 0.000 1.046 21 E CA 1.027 57.405 56.400 -0.037 0.000 0.871 21 E CB -0.657 29.023 29.700 -0.033 0.000 0.806 21 E HN 0.427 8.713 8.360 -0.123 0.000 0.533 22 R N -2.532 117.983 120.500 0.025 0.000 2.249 22 R HA -0.181 4.172 4.340 0.021 0.000 0.230 22 R C 0.570 176.901 176.300 0.053 0.000 1.121 22 R CA -0.179 55.944 56.100 0.038 0.000 0.997 22 R CB -0.068 30.261 30.300 0.048 0.000 0.867 22 R HN -0.631 7.572 8.270 0.016 0.077 0.465 23 G N -0.612 108.230 108.800 0.069 0.000 2.780 23 G HA2 -0.287 3.647 3.960 -0.044 0.000 0.364 23 G HA3 -0.287 3.685 3.960 0.019 0.000 0.364 23 G C -1.130 173.837 174.900 0.110 0.000 1.045 23 G CA -0.420 44.698 45.100 0.029 0.000 1.202 23 G HN -0.590 7.697 8.290 0.093 0.058 0.534 24 F N 2.431 122.430 119.950 0.082 0.000 2.508 24 F HA 0.452 5.052 4.527 0.122 0.000 0.325 24 F C -2.219 173.726 175.800 0.242 0.000 1.090 24 F CA -1.525 56.549 58.000 0.124 0.000 0.945 24 F CB 1.718 40.758 39.000 0.068 0.000 1.156 24 F HN -0.334 7.823 8.300 -0.239 0.000 0.463 25 F N 7.067 127.124 119.950 0.178 0.000 3.228 25 F HA 0.215 4.812 4.527 0.117 0.000 0.385 25 F C -1.534 174.437 175.800 0.285 0.000 1.247 25 F CA -0.472 57.614 58.000 0.142 0.000 1.211 25 F CB 1.741 40.736 39.000 -0.008 0.000 1.719 25 F HN 0.070 8.639 8.300 0.449 0.000 0.630 26 Y N 3.237 123.487 120.300 -0.083 0.000 2.279 26 Y HA 0.120 4.716 4.550 0.078 0.000 0.350 26 Y C -1.007 174.836 175.900 -0.095 0.000 1.288 26 Y CA -1.848 56.234 58.100 -0.031 0.000 1.547 26 Y CB 0.386 38.831 38.460 -0.025 0.000 1.381 26 Y HN -0.169 8.447 8.280 0.560 0.000 0.630 27 T N 0.455 114.759 114.554 -0.418 0.000 2.920 27 T HA 0.083 4.251 4.350 -0.303 0.000 0.292 27 T C -1.159 173.103 174.700 -0.730 0.000 1.093 27 T CA -0.748 61.095 62.100 -0.428 0.000 0.944 27 T CB 1.390 70.189 68.868 -0.115 0.000 1.605 27 T HN -0.173 8.017 8.240 -0.083 0.000 0.590 28 K N -0.558 119.644 120.400 -0.330 0.000 2.947 28 K HA 0.077 4.322 4.320 -0.124 0.000 0.213 28 K C -1.284 175.271 176.600 -0.074 0.000 2.404 28 K CA 0.507 56.670 56.287 -0.207 0.000 1.481 28 K CB -0.863 31.477 32.500 -0.266 0.000 2.676 28 K HN 0.469 8.605 8.250 -0.190 0.000 0.516 29 P HA 0.114 4.527 4.420 -0.012 0.000 0.214 29 P C 0.312 177.602 177.300 -0.016 0.000 1.167 29 P CA 1.168 64.255 63.100 -0.022 0.000 0.882 29 P CB -0.746 30.947 31.700 -0.012 0.000 0.777 30 T N 0.000 114.543 114.554 -0.018 0.000 3.816 30 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 30 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 30 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 30 T HN 0.000 8.227 8.240 -0.022 0.000 0.658