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 1tqe_1_X DATA FIRST_RESID 103 DATA SEQUENCE SPKGTGASTE VKQKLQEFLL SKS 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 103 S HA 0.000 nan 4.470 nan 0.000 0.327 103 S C 0.000 174.601 174.600 0.001 0.000 1.055 103 S CA 0.000 58.201 58.200 0.001 0.000 1.107 103 S CB 0.000 63.201 63.200 0.001 0.000 0.593 104 P HA 0.493 nan 4.420 nan 0.000 0.293 104 P C -0.182 177.118 177.300 0.002 0.000 1.300 104 P CA -0.501 62.599 63.100 0.001 0.000 0.792 104 P CB 1.491 33.192 31.700 0.001 0.000 0.925 105 K N 1.169 121.570 120.400 0.002 0.000 2.711 105 K HA 0.609 4.931 4.320 0.003 0.000 0.305 105 K C 0.216 176.817 176.600 0.002 0.000 0.974 105 K CA 0.039 56.327 56.287 0.002 0.000 1.394 105 K CB 0.197 32.698 32.500 0.002 0.000 1.670 105 K HN 0.750 nan 8.250 nan 0.000 0.748 106 G N -0.319 108.483 108.800 0.002 0.000 2.356 106 G HA2 0.070 4.032 3.960 0.003 0.000 0.300 106 G HA3 0.070 4.032 3.960 0.003 0.000 0.300 106 G C -0.548 174.353 174.900 0.002 0.000 1.331 106 G CA -0.272 44.829 45.100 0.002 0.000 0.905 106 G HN 0.710 nan 8.290 nan 0.000 0.587 107 T N -1.238 113.317 114.554 0.003 0.000 2.715 107 T HA 0.596 4.948 4.350 0.003 0.000 0.320 107 T C 1.462 176.164 174.700 0.004 0.000 1.046 107 T CA 0.755 62.857 62.100 0.003 0.000 0.983 107 T CB 0.444 69.313 68.868 0.003 0.000 1.183 107 T HN 2.014 nan 8.240 nan 0.000 0.522 108 G N -0.823 107.979 108.800 0.004 0.000 2.771 108 G HA2 0.392 4.354 3.960 0.003 0.000 0.242 108 G HA3 0.392 4.354 3.960 0.003 0.000 0.242 108 G C 1.228 176.131 174.900 0.005 0.000 1.233 108 G CA -0.266 44.837 45.100 0.005 0.000 0.858 108 G HN 1.125 nan 8.290 nan 0.000 0.591 109 A N 0.134 122.958 122.820 0.006 0.000 1.877 109 A HA 0.281 4.603 4.320 0.003 0.000 0.216 109 A C 1.546 179.133 177.584 0.006 0.000 1.186 109 A CA 1.990 54.031 52.037 0.006 0.000 0.620 109 A CB -0.224 18.780 19.000 0.008 0.000 0.822 109 A HN 0.838 nan 8.150 nan 0.000 0.443 110 S N -4.411 111.293 115.700 0.007 0.000 2.688 110 S HA 0.512 4.984 4.470 0.003 0.000 0.275 110 S C 0.279 174.883 174.600 0.007 0.000 1.175 110 S CA 0.137 58.340 58.200 0.007 0.000 0.818 110 S CB 1.442 64.647 63.200 0.008 0.000 1.157 110 S HN 0.320 nan 8.310 nan 0.000 0.482 111 T N -0.717 113.841 114.554 0.007 0.000 3.010 111 T HA 0.169 4.521 4.350 0.003 0.000 0.252 111 T C 1.190 175.894 174.700 0.008 0.000 0.963 111 T CA 0.771 62.876 62.100 0.007 0.000 0.952 111 T CB -0.090 68.781 68.868 0.005 0.000 1.182 111 T HN 0.525 nan 8.240 nan 0.000 0.495 112 E N 1.156 121.360 120.200 0.007 0.000 2.065 112 E HA 0.112 4.464 4.350 0.003 0.000 0.191 112 E C 2.047 178.653 176.600 0.010 0.000 0.960 112 E CA 1.512 57.917 56.400 0.008 0.000 0.824 112 E CB -0.880 28.823 29.700 0.005 0.000 0.793 112 E HN 0.230 nan 8.360 nan 0.000 0.459 113 V N 2.082 122.001 119.914 0.009 0.000 2.317 113 V HA -0.331 3.791 4.120 0.003 0.000 0.251 113 V C 2.385 178.492 176.094 0.020 0.000 1.065 113 V CA 2.410 64.716 62.300 0.010 0.000 1.049 113 V CB -0.648 31.180 31.823 0.008 0.000 0.651 113 V HN 0.298 nan 8.190 nan 0.000 0.450 114 K N -0.781 119.631 120.400 0.020 0.000 2.113 114 K HA -0.247 4.075 4.320 0.003 0.000 0.208 114 K C 2.335 178.953 176.600 0.030 0.000 1.047 114 K CA 1.423 57.726 56.287 0.025 0.000 0.928 114 K CB -0.245 32.267 32.500 0.019 0.000 0.716 114 K HN 0.419 nan 8.250 nan 0.000 0.446 115 Q N 1.167 120.982 119.800 0.025 0.000 2.020 115 Q HA -0.176 4.167 4.340 0.003 0.000 0.202 115 Q C 2.074 178.097 176.000 0.038 0.000 0.982 115 Q CA 1.575 57.394 55.803 0.026 0.000 0.838 115 Q CB -0.156 28.593 28.738 0.019 0.000 0.899 115 Q HN 0.068 nan 8.270 nan 0.000 0.423 116 K N 0.823 121.244 120.400 0.035 0.000 2.097 116 K HA -0.140 4.182 4.320 0.003 0.000 0.206 116 K C 1.933 178.582 176.600 0.081 0.000 1.049 116 K CA 0.819 57.131 56.287 0.042 0.000 0.933 116 K CB -0.699 31.811 32.500 0.016 0.000 0.717 116 K HN 0.153 nan 8.250 nan 0.000 0.442 117 L N 1.259 122.532 121.223 0.083 0.000 2.083 117 L HA -0.129 4.214 4.340 0.003 0.000 0.209 117 L C 2.287 179.257 176.870 0.167 0.000 1.083 117 L CA 1.936 56.862 54.840 0.143 0.000 0.752 117 L CB -0.912 41.209 42.059 0.102 0.000 0.899 117 L HN 0.500 nan 8.230 nan 0.000 0.433 118 Q N -0.466 119.392 119.800 0.096 0.000 2.016 118 Q HA -0.216 4.126 4.340 0.003 0.000 0.200 118 Q C 2.045 178.086 176.000 0.067 0.000 0.978 118 Q CA 1.931 57.772 55.803 0.063 0.000 0.833 118 Q CB -0.159 28.602 28.738 0.037 0.000 0.895 118 Q HN 0.641 nan 8.270 nan 0.000 0.427 119 E N -0.164 120.085 120.200 0.081 0.000 2.187 119 E HA -0.236 4.116 4.350 0.003 0.000 0.199 119 E C 1.707 178.380 176.600 0.123 0.000 1.004 119 E CA 1.216 57.663 56.400 0.079 0.000 0.813 119 E CB -0.287 29.459 29.700 0.077 0.000 0.736 119 E HN 0.353 nan 8.360 nan 0.000 0.468 120 F N 1.392 121.342 119.950 -0.000 0.000 2.039 120 F HA -0.161 4.366 4.527 -0.000 0.000 0.294 120 F C 1.996 177.796 175.800 -0.000 0.000 1.130 120 F CA 0.956 58.956 58.000 -0.000 0.000 1.189 120 F CB -0.635 38.365 39.000 -0.000 0.000 0.983 120 F HN -0.092 nan 8.300 nan 0.000 0.471 121 L N 0.211 121.250 121.223 -0.306 0.000 2.021 121 L HA -0.266 4.076 4.340 0.003 0.000 0.215 121 L C 2.357 179.070 176.870 -0.262 0.000 1.074 121 L CA 1.637 56.241 54.840 -0.394 0.000 0.760 121 L CB -1.437 40.529 42.059 -0.155 0.000 0.889 121 L HN 0.216 nan 8.230 nan 0.000 0.433 122 L N -1.106 120.038 121.223 -0.132 0.000 2.005 122 L HA -0.171 4.171 4.340 0.003 0.000 0.207 122 L C 2.691 179.509 176.870 -0.086 0.000 1.072 122 L CA 1.974 56.763 54.840 -0.085 0.000 0.744 122 L CB -1.316 40.721 42.059 -0.037 0.000 0.895 122 L HN 0.430 nan 8.230 nan 0.000 0.433 123 S N -0.569 115.092 115.700 -0.065 0.000 2.419 123 S HA -0.286 4.186 4.470 0.003 0.000 0.235 123 S C 1.881 176.438 174.600 -0.073 0.000 1.019 123 S CA 1.136 59.315 58.200 -0.035 0.000 0.982 123 S CB -0.731 62.484 63.200 0.026 0.000 0.789 123 S HN 0.430 nan 8.310 nan 0.000 0.490 124 K N 1.626 121.917 120.400 -0.183 0.000 2.675 124 K HA 0.041 4.364 4.320 0.003 0.000 0.194 124 K C -0.293 176.231 176.600 -0.127 0.000 1.029 124 K CA 0.345 56.501 56.287 -0.219 0.000 0.980 124 K CB -0.128 32.094 32.500 -0.463 0.000 0.803 124 K HN 0.409 nan 8.250 nan 0.000 0.493 125 S N 0.000 115.647 115.700 -0.089 0.000 2.498 125 S HA 0.000 4.472 4.470 0.003 0.000 0.327 125 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 125 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517