For BMRB entry 19070: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.516 -0.138 RESID 5 (T): HA 4.291 4.291 3.776 0.515 RESID 5 (T): H 8.000 8.000 8.345 -0.345 RESID 6 (F): HA 4.673 4.673 4.620 0.053 RESID 6 (F): H 8.373 8.373 7.500 0.873 RESID 7 (T): HA 4.271 4.271 3.750 0.521 RESID 7 (T): H 8.090 8.090 6.191 1.899 RESID 8 (S): HA 4.347 4.347 4.021 0.326 RESID 8 (S): H 8.211 8.211 8.123 0.088 RESID 9 (D): HA 4.594 4.594 4.339 0.255 RESID 9 (D): H 8.324 8.324 6.958 1.366 RESID 10 (Y): HA 3.913 3.913 4.406 -0.493 RESID 10 (Y): H 8.136 8.136 6.980 1.156 RESID 11 (S): HA 4.528 4.528 4.387 0.141 RESID 11 (S): H 8.211 8.211 7.939 0.272 RESID 12 (K): HA 4.159 4.159 4.220 -0.061 RESID 12 (K): H 7.979 7.979 8.062 -0.083 RESID 13 (K): HA 4.036 4.036 4.172 -0.136 RESID 13 (K): H 7.722 7.722 7.695 0.027 RESID 14 (L): HA 4.193 4.193 4.850 -0.657 RESID 14 (L): H 7.802 7.802 7.843 -0.041 RESID 18 (R): HA 4.558 4.558 4.441 0.117 RESID 18 (R): H 7.989 7.989 8.260 -0.271 RESID 19 (A): HA 4.166 4.166 3.980 0.186 RESID 19 (A): H 8.942 8.942 8.183 0.759 RESID 20 (Q): HA 4.155 4.155 4.456 -0.301 RESID 20 (Q): H 8.049 8.049 8.371 -0.322 RESID 21 (D): HA 4.202 4.202 4.374 -0.172 RESID 21 (D): H 7.987 7.987 8.211 -0.224 RESID 22 (F): HA 4.080 4.080 4.254 -0.174 RESID 22 (F): H 8.115 8.115 7.790 0.325 RESID 23 (V): HA 3.403 3.403 2.658 0.745 RESID 24 (Q): HA 4.293 4.293 4.097 0.196 RESID 24 (Q): H 7.930 7.930 8.301 -0.371 RESID 25 (W): HA 4.387 4.387 4.327 0.060 RESID 25 (W): H 8.002 8.002 8.402 -0.400 RESID 26 (L): HA 3.969 3.969 4.569 -0.600 RESID 26 (L): H 8.305 8.305 7.942 0.363 RESID 27 (M): HA 4.426 4.426 4.446 -0.020 RESID 27 (M): H 8.885 8.885 8.315 0.570 N HA C CA CB H RESID 5 (T): ----- 0.515 ----- ----- ----- -0.345 RESID 6 (F): ----- 0.053 ----- ----- ----- 0.873 RESID 7 (T): ----- 0.521 ----- ----- ----- 1.899 RESID 8 (S): ----- 0.326 ----- ----- ----- 0.088 RESID 9 (D): ----- 0.255 ----- ----- ----- 1.366 RESID 10 (Y): ----- -0.493 ----- ----- ----- 1.156 RESID 11 (S): ----- 0.141 ----- ----- ----- 0.272 RESID 12 (K): ----- -0.061 ----- ----- ----- -0.083 RESID 13 (K): ----- -0.136 ----- ----- ----- 0.027 RESID 14 (L): ----- -0.657 ----- ----- ----- -0.041 RESID 18 (R): ----- 0.117 ----- ----- ----- -0.271 RESID 19 (A): ----- 0.186 ----- ----- ----- 0.759 RESID 20 (Q): ----- -0.301 ----- ----- ----- -0.322 RESID 21 (D): ----- -0.172 ----- ----- ----- -0.224 RESID 22 (F): ----- -0.174 ----- ----- ----- 0.325 RESID 23 (V): ----- 0.745 ----- ----- ----- ----- RESID 24 (Q): ----- 0.196 ----- ----- ----- -0.371 RESID 25 (W): ----- 0.060 ----- ----- ----- -0.400 RESID 26 (L): ----- -0.600 ----- ----- ----- 0.363 RESID 27 (M): ----- -0.020 ----- ----- ----- 0.570 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 22 Average Difference: -0.095 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 20 Average Difference: -0.275 +/- 0.647 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.591 -0.213 RESID 5 (T): HA 4.291 4.291 4.066 0.225 RESID 5 (T): H 8.000 8.000 8.111 -0.111 RESID 6 (F): HA 4.673 4.673 4.859 -0.186 RESID 6 (F): H 8.373 8.373 7.523 0.850 RESID 7 (T): HA 4.271 4.271 3.898 0.373 RESID 7 (T): H 8.090 8.090 5.967 2.123 RESID 8 (S): HA 4.347 4.347 3.845 0.502 RESID 8 (S): H 8.211 8.211 7.408 0.803 RESID 9 (D): HA 4.594 4.594 4.177 0.417 RESID 9 (D): H 8.324 8.324 8.368 -0.044 RESID 10 (Y): HA 3.913 3.913 4.330 -0.417 RESID 10 (Y): H 8.136 8.136 7.038 1.098 RESID 11 (S): HA 4.528 4.528 4.431 0.097 RESID 11 (S): H 8.211 8.211 8.267 -0.056 RESID 12 (K): HA 4.159 4.159 4.500 -0.341 RESID 12 (K): H 7.979 7.979 7.903 0.076 RESID 13 (K): HA 4.036 4.036 3.777 0.259 RESID 13 (K): H 7.722 7.722 8.000 -0.278 RESID 14 (L): HA 4.193 4.193 4.708 -0.515 RESID 14 (L): H 7.802 7.802 8.047 -0.245 RESID 18 (R): HA 4.558 4.558 4.390 0.168 RESID 18 (R): H 7.989 7.989 8.468 -0.479 RESID 19 (A): HA 4.166 4.166 4.033 0.133 RESID 19 (A): H 8.942 8.942 8.129 0.813 RESID 20 (Q): HA 4.155 4.155 4.457 -0.302 RESID 20 (Q): H 8.049 8.049 8.268 -0.219 RESID 21 (D): HA 4.202 4.202 4.370 -0.168 RESID 21 (D): H 7.987 7.987 8.227 -0.240 RESID 22 (F): HA 4.080 4.080 4.193 -0.113 RESID 22 (F): H 8.115 8.115 7.853 0.262 RESID 23 (V): HA 3.403 3.403 2.864 0.539 RESID 24 (Q): HA 4.293 4.293 4.112 0.181 RESID 24 (Q): H 7.930 7.930 8.256 -0.326 RESID 25 (W): HA 4.387 4.387 4.305 0.082 RESID 25 (W): H 8.002 8.002 7.443 0.559 RESID 26 (L): HA 3.969 3.969 4.227 -0.258 RESID 26 (L): H 8.305 8.305 8.070 0.235 RESID 27 (M): HA 4.426 4.426 4.502 -0.076 RESID 27 (M): H 8.885 8.885 8.397 0.488 N HA C CA CB H RESID 5 (T): ----- 0.225 ----- ----- ----- -0.111 RESID 6 (F): ----- -0.186 ----- ----- ----- 0.850 RESID 7 (T): ----- 0.373 ----- ----- ----- 2.123 RESID 8 (S): ----- 0.502 ----- ----- ----- 0.803 RESID 9 (D): ----- 0.417 ----- ----- ----- -0.044 RESID 10 (Y): ----- -0.417 ----- ----- ----- 1.098 RESID 11 (S): ----- 0.097 ----- ----- ----- -0.056 RESID 12 (K): ----- -0.341 ----- ----- ----- 0.076 RESID 13 (K): ----- 0.259 ----- ----- ----- -0.278 RESID 14 (L): ----- -0.515 ----- ----- ----- -0.245 RESID 18 (R): ----- 0.168 ----- ----- ----- -0.479 RESID 19 (A): ----- 0.133 ----- ----- ----- 0.813 RESID 20 (Q): ----- -0.302 ----- ----- ----- -0.219 RESID 21 (D): ----- -0.168 ----- ----- ----- -0.240 RESID 22 (F): ----- -0.113 ----- ----- ----- 0.262 RESID 23 (V): ----- 0.539 ----- ----- ----- ----- RESID 24 (Q): ----- 0.181 ----- ----- ----- -0.326 RESID 25 (W): ----- 0.082 ----- ----- ----- 0.559 RESID 26 (L): ----- -0.258 ----- ----- ----- 0.235 RESID 27 (M): ----- -0.076 ----- ----- ----- 0.488 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 22 Average Difference: -0.090 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 20 Average Difference: -0.255 +/- 0.639 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.239 0.139 RESID 5 (T): HA 4.291 4.291 3.908 0.383 RESID 5 (T): H 8.000 8.000 8.273 -0.273 RESID 6 (F): HA 4.673 4.673 4.658 0.015 RESID 6 (F): H 8.373 8.373 7.360 1.013 RESID 7 (T): HA 4.271 4.271 3.822 0.449 RESID 7 (T): H 8.090 8.090 5.858 2.232 RESID 8 (S): HA 4.347 4.347 3.792 0.555 RESID 8 (S): H 8.211 8.211 8.125 0.086 RESID 9 (D): HA 4.594 4.594 4.214 0.380 RESID 9 (D): H 8.324 8.324 8.221 0.103 RESID 10 (Y): HA 3.913 3.913 4.407 -0.494 RESID 10 (Y): H 8.136 8.136 6.377 1.759 RESID 11 (S): HA 4.528 4.528 4.569 -0.041 RESID 11 (S): H 8.211 8.211 8.254 -0.043 RESID 12 (K): HA 4.159 4.159 4.299 -0.140 RESID 12 (K): H 7.979 7.979 7.561 0.418 RESID 13 (K): HA 4.036 4.036 4.304 -0.269 RESID 13 (K): H 7.722 7.722 8.039 -0.317 RESID 14 (L): HA 4.193 4.193 4.857 -0.664 RESID 14 (L): H 7.802 7.802 7.636 0.166 RESID 18 (R): HA 4.558 4.558 4.330 0.228 RESID 18 (R): H 7.989 7.989 8.247 -0.258 RESID 19 (A): HA 4.166 4.166 3.951 0.215 RESID 19 (A): H 8.942 8.942 8.316 0.626 RESID 20 (Q): HA 4.155 4.155 4.426 -0.271 RESID 20 (Q): H 8.049 8.049 8.420 -0.371 RESID 21 (D): HA 4.202 4.202 4.858 -0.656 RESID 21 (D): H 7.987 7.987 8.564 -0.577 RESID 22 (F): HA 4.080 4.080 4.061 0.019 RESID 22 (F): H 8.115 8.115 7.824 0.291 RESID 23 (V): HA 3.403 3.403 4.320 -0.917 RESID 24 (Q): HA 4.293 4.293 4.276 0.017 RESID 24 (Q): H 7.930 7.930 7.461 0.469 RESID 25 (W): HA 4.387 4.387 4.657 -0.270 RESID 25 (W): H 8.002 8.002 8.218 -0.216 RESID 26 (L): HA 3.969 3.969 3.668 0.301 RESID 26 (L): H 8.305 8.305 7.815 0.490 RESID 27 (M): HA 4.426 4.426 4.263 0.163 RESID 27 (M): H 8.885 8.885 7.216 1.669 N HA C CA CB H RESID 5 (T): ----- 0.383 ----- ----- ----- -0.273 RESID 6 (F): ----- 0.015 ----- ----- ----- 1.013 RESID 7 (T): ----- 0.449 ----- ----- ----- 2.232 RESID 8 (S): ----- 0.555 ----- ----- ----- 0.086 RESID 9 (D): ----- 0.380 ----- ----- ----- 0.103 RESID 10 (Y): ----- -0.494 ----- ----- ----- 1.759 RESID 11 (S): ----- -0.041 ----- ----- ----- -0.043 RESID 12 (K): ----- -0.140 ----- ----- ----- 0.418 RESID 13 (K): ----- -0.269 ----- ----- ----- -0.317 RESID 14 (L): ----- -0.664 ----- ----- ----- 0.166 RESID 18 (R): ----- 0.228 ----- ----- ----- -0.258 RESID 19 (A): ----- 0.215 ----- ----- ----- 0.626 RESID 20 (Q): ----- -0.271 ----- ----- ----- -0.371 RESID 21 (D): ----- -0.656 ----- ----- ----- -0.577 RESID 22 (F): ----- 0.019 ----- ----- ----- 0.291 RESID 23 (V): ----- -0.917 ----- ----- ----- ----- RESID 24 (Q): ----- 0.017 ----- ----- ----- 0.469 RESID 25 (W): ----- -0.270 ----- ----- ----- -0.216 RESID 26 (L): ----- 0.301 ----- ----- ----- 0.490 RESID 27 (M): ----- 0.163 ----- ----- ----- 1.669 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 22 Average Difference: -0.022 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.831 ppm Count: 20 Average Difference: -0.370 +/- 0.764 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.404 -0.026 RESID 5 (T): HA 4.291 4.291 3.760 0.531 RESID 5 (T): H 8.000 8.000 8.430 -0.430 RESID 6 (F): HA 4.673 4.673 4.564 0.109 RESID 6 (F): H 8.373 8.373 7.513 0.860 RESID 7 (T): HA 4.271 4.271 2.880 1.391 RESID 7 (T): H 8.090 8.090 5.673 2.417 RESID 8 (S): HA 4.347 4.347 3.862 0.485 RESID 8 (S): H 8.211 8.211 8.039 0.172 RESID 9 (D): HA 4.594 4.594 4.439 0.155 RESID 9 (D): H 8.324 8.324 7.409 0.915 RESID 10 (Y): HA 3.913 3.913 4.467 -0.554 RESID 10 (Y): H 8.136 8.136 6.371 1.765 RESID 11 (S): HA 4.528 4.528 4.415 0.113 RESID 11 (S): H 8.211 8.211 7.874 0.337 RESID 12 (K): HA 4.159 4.159 4.374 -0.215 RESID 12 (K): H 7.979 7.979 7.637 0.342 RESID 13 (K): HA 4.036 4.036 4.154 -0.118 RESID 13 (K): H 7.722 7.722 7.580 0.142 RESID 14 (L): HA 4.193 4.193 4.737 -0.544 RESID 14 (L): H 7.802 7.802 7.850 -0.048 RESID 18 (R): HA 4.558 4.558 4.462 0.096 RESID 18 (R): H 7.989 7.989 8.415 -0.426 RESID 19 (A): HA 4.166 4.166 3.997 0.169 RESID 19 (A): H 8.942 8.942 8.134 0.808 RESID 20 (Q): HA 4.155 4.155 4.409 -0.254 RESID 20 (Q): H 8.049 8.049 8.360 -0.311 RESID 21 (D): HA 4.202 4.202 4.339 -0.137 RESID 21 (D): H 7.987 7.987 8.181 -0.194 RESID 22 (F): HA 4.080 4.080 4.219 -0.139 RESID 22 (F): H 8.115 8.115 7.742 0.373 RESID 23 (V): HA 3.403 3.403 2.840 0.563 RESID 24 (Q): HA 4.293 4.293 4.125 0.168 RESID 24 (Q): H 7.930 7.930 8.317 -0.387 RESID 25 (W): HA 4.387 4.387 4.286 0.101 RESID 25 (W): H 8.002 8.002 7.581 0.421 RESID 26 (L): HA 3.969 3.969 4.502 -0.533 RESID 26 (L): H 8.305 8.305 8.009 0.296 RESID 27 (M): HA 4.426 4.426 4.419 0.007 RESID 27 (M): H 8.885 8.885 8.423 0.462 N HA C CA CB H RESID 5 (T): ----- 0.531 ----- ----- ----- -0.430 RESID 6 (F): ----- 0.109 ----- ----- ----- 0.860 RESID 7 (T): ----- 1.391 ----- ----- ----- 2.417 RESID 8 (S): ----- 0.485 ----- ----- ----- 0.172 RESID 9 (D): ----- 0.155 ----- ----- ----- 0.915 RESID 10 (Y): ----- -0.554 ----- ----- ----- 1.765 RESID 11 (S): ----- 0.113 ----- ----- ----- 0.337 RESID 12 (K): ----- -0.215 ----- ----- ----- 0.342 RESID 13 (K): ----- -0.118 ----- ----- ----- 0.142 RESID 14 (L): ----- -0.544 ----- ----- ----- -0.048 RESID 18 (R): ----- 0.096 ----- ----- ----- -0.426 RESID 19 (A): ----- 0.169 ----- ----- ----- 0.808 RESID 20 (Q): ----- -0.254 ----- ----- ----- -0.311 RESID 21 (D): ----- -0.137 ----- ----- ----- -0.194 RESID 22 (F): ----- -0.139 ----- ----- ----- 0.373 RESID 23 (V): ----- 0.563 ----- ----- ----- ----- RESID 24 (Q): ----- 0.168 ----- ----- ----- -0.387 RESID 25 (W): ----- 0.101 ----- ----- ----- 0.421 RESID 26 (L): ----- -0.533 ----- ----- ----- 0.296 RESID 27 (M): ----- 0.007 ----- ----- ----- 0.462 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 22 Average Difference: -0.134 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.798 ppm Count: 20 Average Difference: -0.374 +/- 0.723 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.455 -0.077 RESID 5 (T): HA 4.291 4.291 3.974 0.317 RESID 5 (T): H 8.000 8.000 8.368 -0.368 RESID 6 (F): HA 4.673 4.673 4.821 -0.148 RESID 6 (F): H 8.373 8.373 7.480 0.893 RESID 7 (T): HA 4.271 4.271 3.855 0.416 RESID 7 (T): H 8.090 8.090 5.974 2.116 RESID 8 (S): HA 4.347 4.347 3.953 0.394 RESID 8 (S): H 8.211 8.211 7.386 0.825 RESID 9 (D): HA 4.594 4.594 4.183 0.411 RESID 9 (D): H 8.324 8.324 8.382 -0.058 RESID 10 (Y): HA 3.913 3.913 4.290 -0.377 RESID 10 (Y): H 8.136 8.136 7.032 1.104 RESID 11 (S): HA 4.528 4.528 4.331 0.197 RESID 11 (S): H 8.211 8.211 8.321 -0.110 RESID 12 (K): HA 4.159 4.159 4.270 -0.111 RESID 12 (K): H 7.979 7.979 7.931 0.048 RESID 13 (K): HA 4.036 4.036 4.306 -0.270 RESID 13 (K): H 7.722 7.722 7.824 -0.102 RESID 14 (L): HA 4.193 4.193 4.710 -0.517 RESID 14 (L): H 7.802 7.802 7.773 0.029 RESID 18 (R): HA 4.558 4.558 4.516 0.042 RESID 18 (R): H 7.989 7.989 8.287 -0.298 RESID 19 (A): HA 4.166 4.166 4.040 0.126 RESID 19 (A): H 8.942 8.942 8.343 0.599 RESID 20 (Q): HA 4.155 4.155 4.464 -0.309 RESID 20 (Q): H 8.049 8.049 8.436 -0.387 RESID 21 (D): HA 4.202 4.202 4.586 -0.384 RESID 21 (D): H 7.987 7.987 8.141 -0.154 RESID 22 (F): HA 4.080 4.080 4.031 0.049 RESID 22 (F): H 8.115 8.115 7.787 0.328 RESID 23 (V): HA 3.403 3.403 4.238 -0.835 RESID 24 (Q): HA 4.293 4.293 3.831 0.462 RESID 24 (Q): H 7.930 7.930 8.162 -0.232 RESID 25 (W): HA 4.387 4.387 4.368 0.019 RESID 25 (W): H 8.002 8.002 7.303 0.699 RESID 26 (L): HA 3.969 3.969 4.427 -0.458 RESID 26 (L): H 8.305 8.305 7.306 0.999 RESID 27 (M): HA 4.426 4.426 4.385 0.041 RESID 27 (M): H 8.885 8.885 7.747 1.138 N HA C CA CB H RESID 5 (T): ----- 0.317 ----- ----- ----- -0.368 RESID 6 (F): ----- -0.148 ----- ----- ----- 0.893 RESID 7 (T): ----- 0.416 ----- ----- ----- 2.116 RESID 8 (S): ----- 0.394 ----- ----- ----- 0.825 RESID 9 (D): ----- 0.411 ----- ----- ----- -0.058 RESID 10 (Y): ----- -0.377 ----- ----- ----- 1.104 RESID 11 (S): ----- 0.197 ----- ----- ----- -0.110 RESID 12 (K): ----- -0.111 ----- ----- ----- 0.048 RESID 13 (K): ----- -0.270 ----- ----- ----- -0.102 RESID 14 (L): ----- -0.517 ----- ----- ----- 0.029 RESID 18 (R): ----- 0.042 ----- ----- ----- -0.298 RESID 19 (A): ----- 0.126 ----- ----- ----- 0.599 RESID 20 (Q): ----- -0.309 ----- ----- ----- -0.387 RESID 21 (D): ----- -0.384 ----- ----- ----- -0.154 RESID 22 (F): ----- 0.049 ----- ----- ----- 0.328 RESID 23 (V): ----- -0.835 ----- ----- ----- ----- RESID 24 (Q): ----- 0.462 ----- ----- ----- -0.232 RESID 25 (W): ----- 0.019 ----- ----- ----- 0.699 RESID 26 (L): ----- -0.458 ----- ----- ----- 0.999 RESID 27 (M): ----- 0.041 ----- ----- ----- 1.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 22 Average Difference: -0.016 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 20 Average Difference: -0.350 +/- 0.667 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.557 -0.179 RESID 5 (T): HA 4.291 4.291 3.954 0.337 RESID 5 (T): H 8.000 8.000 8.235 -0.235 RESID 6 (F): HA 4.673 4.673 4.759 -0.086 RESID 6 (F): H 8.373 8.373 7.366 1.007 RESID 7 (T): HA 4.271 4.271 4.006 0.265 RESID 7 (T): H 8.090 8.090 6.036 2.054 RESID 8 (S): HA 4.347 4.347 4.045 0.302 RESID 8 (S): H 8.211 8.211 8.142 0.069 RESID 9 (D): HA 4.594 4.594 4.557 0.037 RESID 9 (D): H 8.324 8.324 7.032 1.292 RESID 10 (Y): HA 3.913 3.913 4.365 -0.452 RESID 10 (Y): H 8.136 8.136 7.178 0.958 RESID 11 (S): HA 4.528 4.528 4.520 0.008 RESID 11 (S): H 8.211 8.211 7.588 0.623 RESID 12 (K): HA 4.159 4.159 4.533 -0.374 RESID 12 (K): H 7.979 7.979 7.611 0.368 RESID 13 (K): HA 4.036 4.036 3.788 0.248 RESID 13 (K): H 7.722 7.722 8.320 -0.598 RESID 14 (L): HA 4.193 4.193 4.574 -0.381 RESID 14 (L): H 7.802 7.802 7.864 -0.062 RESID 18 (R): HA 4.558 4.558 4.717 -0.159 RESID 18 (R): H 7.989 7.989 7.801 0.188 RESID 19 (A): HA 4.166 4.166 4.091 0.075 RESID 19 (A): H 8.942 8.942 8.396 0.546 RESID 20 (Q): HA 4.155 4.155 4.586 -0.431 RESID 20 (Q): H 8.049 8.049 8.251 -0.202 RESID 21 (D): HA 4.202 4.202 4.735 -0.533 RESID 21 (D): H 7.987 7.987 7.933 0.054 RESID 22 (F): HA 4.080 4.080 4.260 -0.180 RESID 22 (F): H 8.115 8.115 8.221 -0.106 RESID 23 (V): HA 3.403 3.403 2.812 0.591 RESID 24 (Q): HA 4.293 4.293 4.076 0.217 RESID 24 (Q): H 7.930 7.930 8.315 -0.385 RESID 25 (W): HA 4.387 4.387 4.256 0.131 RESID 25 (W): H 8.002 8.002 8.444 -0.442 RESID 26 (L): HA 3.969 3.969 4.063 -0.094 RESID 26 (L): H 8.305 8.305 8.126 0.180 RESID 27 (M): HA 4.426 4.426 4.534 -0.108 RESID 27 (M): H 8.885 8.885 8.322 0.563 N HA C CA CB H RESID 5 (T): ----- 0.337 ----- ----- ----- -0.235 RESID 6 (F): ----- -0.086 ----- ----- ----- 1.007 RESID 7 (T): ----- 0.265 ----- ----- ----- 2.054 RESID 8 (S): ----- 0.302 ----- ----- ----- 0.069 RESID 9 (D): ----- 0.037 ----- ----- ----- 1.292 RESID 10 (Y): ----- -0.452 ----- ----- ----- 0.958 RESID 11 (S): ----- 0.008 ----- ----- ----- 0.623 RESID 12 (K): ----- -0.374 ----- ----- ----- 0.368 RESID 13 (K): ----- 0.248 ----- ----- ----- -0.598 RESID 14 (L): ----- -0.381 ----- ----- ----- -0.062 RESID 18 (R): ----- -0.159 ----- ----- ----- 0.188 RESID 19 (A): ----- 0.075 ----- ----- ----- 0.546 RESID 20 (Q): ----- -0.431 ----- ----- ----- -0.202 RESID 21 (D): ----- -0.533 ----- ----- ----- 0.054 RESID 22 (F): ----- -0.180 ----- ----- ----- -0.106 RESID 23 (V): ----- 0.591 ----- ----- ----- ----- RESID 24 (Q): ----- 0.217 ----- ----- ----- -0.385 RESID 25 (W): ----- 0.131 ----- ----- ----- -0.442 RESID 26 (L): ----- -0.094 ----- ----- ----- 0.180 RESID 27 (M): ----- -0.108 ----- ----- ----- 0.563 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 22 Average Difference: -0.051 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 20 Average Difference: -0.285 +/- 0.659 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.530 -0.152 RESID 5 (T): HA 4.291 4.291 3.923 0.368 RESID 5 (T): H 8.000 8.000 8.548 -0.548 RESID 6 (F): HA 4.673 4.673 4.630 0.043 RESID 6 (F): H 8.373 8.373 7.524 0.849 RESID 7 (T): HA 4.271 4.271 3.787 0.484 RESID 7 (T): H 8.090 8.090 6.134 1.956 RESID 8 (S): HA 4.347 4.347 3.985 0.362 RESID 8 (S): H 8.211 8.211 8.384 -0.173 RESID 9 (D): HA 4.594 4.594 4.318 0.276 RESID 9 (D): H 8.324 8.324 7.062 1.262 RESID 10 (Y): HA 3.913 3.913 4.461 -0.548 RESID 10 (Y): H 8.136 8.136 6.710 1.426 RESID 11 (S): HA 4.528 4.528 4.368 0.160 RESID 11 (S): H 8.211 8.211 8.402 -0.191 RESID 12 (K): HA 4.159 4.159 4.382 -0.223 RESID 12 (K): H 7.979 7.979 7.203 0.776 RESID 13 (K): HA 4.036 4.036 4.402 -0.366 RESID 13 (K): H 7.722 7.722 7.753 -0.031 RESID 14 (L): HA 4.193 4.193 4.923 -0.730 RESID 14 (L): H 7.802 7.802 7.652 0.150 RESID 18 (R): HA 4.558 4.558 4.723 -0.165 RESID 18 (R): H 7.989 7.989 8.086 -0.097 RESID 19 (A): HA 4.166 4.166 4.060 0.106 RESID 19 (A): H 8.942 8.942 8.548 0.394 RESID 20 (Q): HA 4.155 4.155 4.552 -0.397 RESID 20 (Q): H 8.049 8.049 8.300 -0.251 RESID 21 (D): HA 4.202 4.202 4.460 -0.258 RESID 21 (D): H 7.987 7.987 8.491 -0.504 RESID 22 (F): HA 4.080 4.080 4.090 -0.010 RESID 22 (F): H 8.115 8.115 8.043 0.072 RESID 23 (V): HA 3.403 3.403 4.183 -0.780 RESID 24 (Q): HA 4.293 4.293 3.794 0.499 RESID 24 (Q): H 7.930 7.930 8.176 -0.246 RESID 25 (W): HA 4.387 4.387 4.138 0.249 RESID 25 (W): H 8.002 8.002 7.227 0.775 RESID 26 (L): HA 3.969 3.969 3.232 0.737 RESID 26 (L): H 8.305 8.305 8.264 0.041 RESID 27 (M): HA 4.426 4.426 4.179 0.247 RESID 27 (M): H 8.885 8.885 7.753 1.131 N HA C CA CB H RESID 5 (T): ----- 0.368 ----- ----- ----- -0.548 RESID 6 (F): ----- 0.043 ----- ----- ----- 0.849 RESID 7 (T): ----- 0.484 ----- ----- ----- 1.956 RESID 8 (S): ----- 0.362 ----- ----- ----- -0.173 RESID 9 (D): ----- 0.276 ----- ----- ----- 1.262 RESID 10 (Y): ----- -0.548 ----- ----- ----- 1.426 RESID 11 (S): ----- 0.160 ----- ----- ----- -0.191 RESID 12 (K): ----- -0.223 ----- ----- ----- 0.776 RESID 13 (K): ----- -0.366 ----- ----- ----- -0.031 RESID 14 (L): ----- -0.730 ----- ----- ----- 0.150 RESID 18 (R): ----- -0.165 ----- ----- ----- -0.097 RESID 19 (A): ----- 0.106 ----- ----- ----- 0.394 RESID 20 (Q): ----- -0.397 ----- ----- ----- -0.251 RESID 21 (D): ----- -0.258 ----- ----- ----- -0.504 RESID 22 (F): ----- -0.010 ----- ----- ----- 0.072 RESID 23 (V): ----- -0.780 ----- ----- ----- ----- RESID 24 (Q): ----- 0.499 ----- ----- ----- -0.246 RESID 25 (W): ----- 0.249 ----- ----- ----- 0.775 RESID 26 (L): ----- 0.737 ----- ----- ----- 0.041 RESID 27 (M): ----- 0.247 ----- ----- ----- 1.131 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 22 Average Difference: -0.064 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.762 ppm Count: 20 Average Difference: -0.332 +/- 0.704 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.397 -0.019 RESID 5 (T): HA 4.291 4.291 3.949 0.342 RESID 5 (T): H 8.000 8.000 8.289 -0.289 RESID 6 (F): HA 4.673 4.673 4.750 -0.077 RESID 6 (F): H 8.373 8.373 7.459 0.914 RESID 7 (T): HA 4.271 4.271 3.478 0.793 RESID 7 (T): H 8.090 8.090 5.808 2.282 RESID 8 (S): HA 4.347 4.347 3.896 0.451 RESID 8 (S): H 8.211 8.211 8.112 0.099 RESID 9 (D): HA 4.594 4.594 4.212 0.382 RESID 9 (D): H 8.324 8.324 7.709 0.615 RESID 10 (Y): HA 3.913 3.913 4.406 -0.493 RESID 10 (Y): H 8.136 8.136 7.626 0.510 RESID 11 (S): HA 4.528 4.528 4.542 -0.014 RESID 11 (S): H 8.211 8.211 7.952 0.259 RESID 12 (K): HA 4.159 4.159 4.426 -0.267 RESID 12 (K): H 7.979 7.979 7.929 0.050 RESID 13 (K): HA 4.036 4.036 4.375 -0.339 RESID 13 (K): H 7.722 7.722 8.180 -0.458 RESID 14 (L): HA 4.193 4.193 4.725 -0.532 RESID 14 (L): H 7.802 7.802 7.892 -0.090 RESID 18 (R): HA 4.558 4.558 4.564 -0.006 RESID 18 (R): H 7.989 7.989 7.795 0.194 RESID 19 (A): HA 4.166 4.166 4.043 0.123 RESID 19 (A): H 8.942 8.942 8.485 0.457 RESID 20 (Q): HA 4.155 4.155 4.513 -0.358 RESID 20 (Q): H 8.049 8.049 8.296 -0.247 RESID 21 (D): HA 4.202 4.202 4.084 0.118 RESID 21 (D): H 7.987 7.987 8.079 -0.092 RESID 22 (F): HA 4.080 4.080 3.953 0.127 RESID 22 (F): H 8.115 8.115 8.299 -0.184 RESID 23 (V): HA 3.403 3.403 4.346 -0.943 RESID 24 (Q): HA 4.293 4.293 3.754 0.539 RESID 24 (Q): H 7.930 7.930 7.734 0.196 RESID 25 (W): HA 4.387 4.387 3.854 0.533 RESID 25 (W): H 8.002 8.002 8.245 -0.243 RESID 26 (L): HA 3.969 3.969 3.931 0.038 RESID 26 (L): H 8.305 8.305 8.865 -0.560 RESID 27 (M): HA 4.426 4.426 4.058 0.368 RESID 27 (M): H 8.885 8.885 8.157 0.728 N HA C CA CB H RESID 5 (T): ----- 0.342 ----- ----- ----- -0.289 RESID 6 (F): ----- -0.077 ----- ----- ----- 0.914 RESID 7 (T): ----- 0.793 ----- ----- ----- 2.282 RESID 8 (S): ----- 0.451 ----- ----- ----- 0.099 RESID 9 (D): ----- 0.382 ----- ----- ----- 0.615 RESID 10 (Y): ----- -0.493 ----- ----- ----- 0.510 RESID 11 (S): ----- -0.014 ----- ----- ----- 0.259 RESID 12 (K): ----- -0.267 ----- ----- ----- 0.050 RESID 13 (K): ----- -0.339 ----- ----- ----- -0.458 RESID 14 (L): ----- -0.532 ----- ----- ----- -0.090 RESID 18 (R): ----- -0.006 ----- ----- ----- 0.194 RESID 19 (A): ----- 0.123 ----- ----- ----- 0.457 RESID 20 (Q): ----- -0.358 ----- ----- ----- -0.247 RESID 21 (D): ----- 0.118 ----- ----- ----- -0.092 RESID 22 (F): ----- 0.127 ----- ----- ----- -0.184 RESID 23 (V): ----- -0.943 ----- ----- ----- ----- RESID 24 (Q): ----- 0.539 ----- ----- ----- 0.196 RESID 25 (W): ----- 0.533 ----- ----- ----- -0.243 RESID 26 (L): ----- 0.038 ----- ----- ----- -0.560 RESID 27 (M): ----- 0.368 ----- ----- ----- 0.728 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 22 Average Difference: -0.096 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 20 Average Difference: -0.206 +/- 0.629 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.442 -0.064 RESID 5 (T): HA 4.291 4.291 4.005 0.286 RESID 5 (T): H 8.000 8.000 8.569 -0.569 RESID 6 (F): HA 4.673 4.673 4.761 -0.088 RESID 6 (F): H 8.373 8.373 7.404 0.969 RESID 7 (T): HA 4.271 4.271 3.919 0.352 RESID 7 (T): H 8.090 8.090 5.918 2.172 RESID 8 (S): HA 4.347 4.347 4.002 0.345 RESID 8 (S): H 8.211 8.211 7.491 0.720 RESID 9 (D): HA 4.594 4.594 4.347 0.247 RESID 9 (D): H 8.324 8.324 8.427 -0.103 RESID 10 (Y): HA 3.913 3.913 4.458 -0.545 RESID 10 (Y): H 8.136 8.136 6.585 1.551 RESID 11 (S): HA 4.528 4.528 4.420 0.108 RESID 11 (S): H 8.211 8.211 8.091 0.120 RESID 12 (K): HA 4.159 4.159 4.454 -0.295 RESID 12 (K): H 7.979 7.979 8.095 -0.116 RESID 13 (K): HA 4.036 4.036 4.245 -0.209 RESID 13 (K): H 7.722 7.722 7.672 0.050 RESID 14 (L): HA 4.193 4.193 4.862 -0.669 RESID 14 (L): H 7.802 7.802 7.850 -0.048 RESID 18 (R): HA 4.558 4.558 4.698 -0.140 RESID 18 (R): H 7.989 7.989 7.871 0.118 RESID 19 (A): HA 4.166 4.166 4.033 0.133 RESID 19 (A): H 8.942 8.942 8.420 0.522 RESID 20 (Q): HA 4.155 4.155 4.573 -0.418 RESID 20 (Q): H 8.049 8.049 8.397 -0.348 RESID 21 (D): HA 4.202 4.202 4.197 0.005 RESID 21 (D): H 7.987 7.987 7.993 -0.006 RESID 22 (F): HA 4.080 4.080 4.090 -0.010 RESID 22 (F): H 8.115 8.115 8.036 0.079 RESID 23 (V): HA 3.403 3.403 4.310 -0.907 RESID 24 (Q): HA 4.293 4.293 3.951 0.342 RESID 24 (Q): H 7.930 7.930 7.539 0.391 RESID 25 (W): HA 4.387 4.387 3.790 0.597 RESID 25 (W): H 8.002 8.002 8.381 -0.379 RESID 26 (L): HA 3.969 3.969 3.922 0.047 RESID 26 (L): H 8.305 8.305 8.848 -0.543 RESID 27 (M): HA 4.426 4.426 4.036 0.390 RESID 27 (M): H 8.885 8.885 8.072 0.813 N HA C CA CB H RESID 5 (T): ----- 0.286 ----- ----- ----- -0.569 RESID 6 (F): ----- -0.088 ----- ----- ----- 0.969 RESID 7 (T): ----- 0.352 ----- ----- ----- 2.172 RESID 8 (S): ----- 0.345 ----- ----- ----- 0.720 RESID 9 (D): ----- 0.247 ----- ----- ----- -0.103 RESID 10 (Y): ----- -0.545 ----- ----- ----- 1.551 RESID 11 (S): ----- 0.108 ----- ----- ----- 0.120 RESID 12 (K): ----- -0.295 ----- ----- ----- -0.116 RESID 13 (K): ----- -0.209 ----- ----- ----- 0.050 RESID 14 (L): ----- -0.669 ----- ----- ----- -0.048 RESID 18 (R): ----- -0.140 ----- ----- ----- 0.118 RESID 19 (A): ----- 0.133 ----- ----- ----- 0.522 RESID 20 (Q): ----- -0.418 ----- ----- ----- -0.348 RESID 21 (D): ----- 0.005 ----- ----- ----- -0.006 RESID 22 (F): ----- -0.010 ----- ----- ----- 0.079 RESID 23 (V): ----- -0.907 ----- ----- ----- ----- RESID 24 (Q): ----- 0.342 ----- ----- ----- 0.391 RESID 25 (W): ----- 0.597 ----- ----- ----- -0.379 RESID 26 (L): ----- 0.047 ----- ----- ----- -0.543 RESID 27 (M): ----- 0.390 ----- ----- ----- 0.813 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 22 Average Difference: -0.036 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 20 Average Difference: -0.267 +/- 0.696 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (G): H 8.378 8.378 8.580 -0.202 RESID 5 (T): HA 4.291 4.291 4.241 0.050 RESID 5 (T): H 8.000 8.000 8.506 -0.506 RESID 6 (F): HA 4.673 4.673 4.753 -0.080 RESID 6 (F): H 8.373 8.373 7.457 0.916 RESID 7 (T): HA 4.271 4.271 3.920 0.351 RESID 7 (T): H 8.090 8.090 6.048 2.042 RESID 8 (S): HA 4.347 4.347 3.971 0.376 RESID 8 (S): H 8.211 8.211 8.306 -0.095 RESID 9 (D): HA 4.594 4.594 4.195 0.399 RESID 9 (D): H 8.324 8.324 6.908 1.416 RESID 10 (Y): HA 3.913 3.913 4.333 -0.420 RESID 10 (Y): H 8.136 8.136 7.005 1.131 RESID 11 (S): HA 4.528 4.528 4.260 0.268 RESID 11 (S): H 8.211 8.211 8.280 -0.069 RESID 12 (K): HA 4.159 4.159 4.421 -0.262 RESID 12 (K): H 7.979 7.979 7.493 0.486 RESID 13 (K): HA 4.036 4.036 4.325 -0.289 RESID 13 (K): H 7.722 7.722 7.507 0.215 RESID 14 (L): HA 4.193 4.193 4.837 -0.644 RESID 14 (L): H 7.802 7.802 7.754 0.048 RESID 18 (R): HA 4.558 4.558 4.482 0.076 RESID 18 (R): H 7.989 7.989 8.545 -0.556 RESID 19 (A): HA 4.166 4.166 4.001 0.165 RESID 19 (A): H 8.942 8.942 8.296 0.646 RESID 20 (Q): HA 4.155 4.155 4.470 -0.315 RESID 20 (Q): H 8.049 8.049 8.413 -0.364 RESID 21 (D): HA 4.202 4.202 4.618 -0.416 RESID 21 (D): H 7.987 7.987 8.188 -0.201 RESID 22 (F): HA 4.080 4.080 4.317 -0.237 RESID 22 (F): H 8.115 8.115 7.708 0.407 RESID 23 (V): HA 3.403 3.403 2.757 0.646 RESID 24 (Q): HA 4.293 4.293 4.354 -0.061 RESID 24 (Q): H 7.930 7.930 8.118 -0.188 RESID 25 (W): HA 4.387 4.387 4.266 0.121 RESID 25 (W): H 8.002 8.002 8.304 -0.302 RESID 26 (L): HA 3.969 3.969 4.337 -0.367 RESID 26 (L): H 8.305 8.305 8.267 0.038 RESID 27 (M): HA 4.426 4.426 4.369 0.057 RESID 27 (M): H 8.885 8.885 8.321 0.564 N HA C CA CB H RESID 5 (T): ----- 0.050 ----- ----- ----- -0.506 RESID 6 (F): ----- -0.080 ----- ----- ----- 0.916 RESID 7 (T): ----- 0.351 ----- ----- ----- 2.042 RESID 8 (S): ----- 0.376 ----- ----- ----- -0.095 RESID 9 (D): ----- 0.399 ----- ----- ----- 1.416 RESID 10 (Y): ----- -0.420 ----- ----- ----- 1.131 RESID 11 (S): ----- 0.268 ----- ----- ----- -0.069 RESID 12 (K): ----- -0.262 ----- ----- ----- 0.486 RESID 13 (K): ----- -0.289 ----- ----- ----- 0.215 RESID 14 (L): ----- -0.644 ----- ----- ----- 0.048 RESID 18 (R): ----- 0.076 ----- ----- ----- -0.556 RESID 19 (A): ----- 0.165 ----- ----- ----- 0.646 RESID 20 (Q): ----- -0.315 ----- ----- ----- -0.364 RESID 21 (D): ----- -0.416 ----- ----- ----- -0.201 RESID 22 (F): ----- -0.237 ----- ----- ----- 0.407 RESID 23 (V): ----- 0.646 ----- ----- ----- ----- RESID 24 (Q): ----- -0.061 ----- ----- ----- -0.188 RESID 25 (W): ----- 0.121 ----- ----- ----- -0.302 RESID 26 (L): ----- -0.367 ----- ----- ----- 0.038 RESID 27 (M): ----- 0.057 ----- ----- ----- 0.564 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 22 Average Difference: -0.032 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 20 Average Difference: -0.271 +/- 0.685 ppm