============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TRP 6 1.040 39.954 42.459 16.062 -99.200 -91.000 TRP6 6 1.020 40.285 40.125 16.086 -99.200 -91.000 TRP 28 1.040 22.641 35.580 15.107 -99.200 -91.000 TRP6 28 1.020 24.984 35.568 15.326 -99.200 -91.000 TYR 48 0.840 29.102 23.988 7.448 -99.200 -91.000 PHE 49 1.000 19.024 25.875 11.928 -99.200 -91.000 TYR 50 0.840 22.127 19.445 9.100 -99.200 -91.000 TRP 52 1.040 28.688 17.900 12.389 -99.200 -91.000 TRP6 52 1.020 27.547 19.506 11.132 -99.200 -91.000 PHE 67 1.000 29.788 27.720 35.974 -99.200 -91.000 HIS 80 0.900 19.031 25.690 29.556 -99.200 -91.000 TYR 81 0.840 26.828 19.593 25.821 -99.200 -91.000 PHE 108 1.000 22.576 12.600 17.069 -99.200 -91.000 TYR 115 0.840 21.740 14.211 7.665 -99.200 -91.000 TRP 119 1.040 27.704 13.636 7.785 -99.200 -91.000 TRP6 119 1.020 27.152 15.347 6.269 -99.200 -91.000 PHE 137 1.000 27.993 21.868 35.345 -99.200 -91.000 TRP 140 1.040 32.115 24.967 39.502 -99.200 -91.000 TRP6 140 1.020 29.868 25.103 40.177 -99.200 -91.000 TYR 146 0.840 25.835 22.955 44.024 -99.200 -91.000 TRP 155 1.040 29.686 7.278 37.297 -99.200 -91.000 TRP6 155 1.020 31.524 6.847 35.868 -99.200 -91.000 TYR 164 0.840 31.316 4.715 20.060 -99.200 -91.000 TYR 168 0.840 31.965 0.075 19.021 -99.200 -91.000 TRP 169 1.040 40.996 1.343 21.769 -99.200 -91.000 TRP6 169 1.020 43.006 0.931 20.611 -99.200 -91.000 TYR 174 0.840 33.795 8.348 6.592 -99.200 -91.000 TRP 177 1.040 40.142 18.290 8.614 -99.200 -91.000 TRP6 177 1.020 39.592 20.172 9.929 -99.200 -91.000 PHE 185 1.000 48.194 13.396 16.716 -99.200 -91.000 PHE 186 1.000 40.399 16.424 17.122 -99.200 -91.000 HIS 192 0.900 46.406 8.453 26.570 -99.200 -91.000 PHE 201 1.000 33.103 13.031 37.075 -99.200 -91.000 TRP 211 1.040 34.803 1.392 30.408 -99.200 -91.000 TRP6 211 1.020 33.458 0.818 32.260 -99.200 -91.000 TYR 222 0.840 46.594 3.214 16.129 -99.200 -91.000 PHE 226 1.000 47.690 7.973 14.286 -99.200 -91.000 TRP 227 1.040 58.138 11.089 15.235 -99.200 -91.000 TRP6 227 1.020 57.998 13.376 14.717 -99.200 -91.000 TYR 231 0.840 54.746 14.638 7.722 -99.200 -91.000 PHE 236 1.000 48.995 5.041 10.665 -99.200 -91.000 HIS 253 0.900 40.833 21.634 21.006 -99.200 -91.000 PHE 255 1.000 48.693 23.690 27.601 -99.200 -91.000 PHE 266 1.000 52.613 12.444 19.080 -99.200 -91.000 HIS 277 0.900 53.442 25.828 14.598 -99.200 -91.000 PHE 284 1.000 47.996 24.663 5.226 -99.200 -91.000 TYR 288 0.840 45.913 28.563 1.417 -99.200 -91.000 TYR 305 0.840 42.593 18.150 3.406 -99.200 -91.000 TYR 310 0.840 33.829 22.438 2.329 -99.200 -91.000 TYR 311 0.840 32.136 26.203 0.090 -99.200 -91.000 TRP 316 1.040 38.850 25.755 6.486 -99.200 -91.000 TRP6 316 1.020 37.186 24.386 7.434 -99.200 -91.000 PHE 317 1.000 38.307 34.031 9.616 -99.200 -91.000 TYR 328 0.840 49.328 33.228 21.467 -99.200 -91.000 TYR 332 0.840 51.146 27.750 31.716 -99.200 -91.000 TRP 334 1.040 59.516 25.892 25.777 -99.200 -91.000 TRP6 334 1.020 59.170 27.080 23.781 -99.200 -91.000 PHE 349 1.000 58.820 26.178 16.433 -99.200 -91.000 PHE 350 1.000 62.932 25.798 19.534 -99.200 -91.000 TYR 354 0.840 68.528 33.099 18.536 -99.200 -91.000 TYR 362 0.840 69.942 27.171 24.207 -99.200 -91.000 TYR 369 0.840 63.147 31.189 28.432 -99.200 -91.000 PHE 379 1.000 56.010 31.358 13.442 -99.200 -91.000 PHE 383 1.000 50.968 31.235 12.510 -99.200 -91.000 HIS 390 0.900 42.681 38.348 5.687 -99.200 -91.000 PHE 401 1.000 41.746 33.610 6.506 -99.200 -91.000 TRP 416 1.040 36.097 24.046 16.174 -99.200 -91.000 TRP6 416 1.020 36.390 22.207 14.722 -99.200 -91.000 TYR 418 0.840 31.816 33.905 16.155 -99.200 -91.000 TRP 436 1.040 44.993 15.991 29.527 -99.200 -91.000 TRP6 436 1.020 45.927 13.886 29.049 -99.200 -91.000 TYR 457 0.840 27.538 0.861 25.465 -99.200 -91.000 TRP 465 1.040 20.305 19.906 35.278 -99.200 -91.000 TRP6 465 1.020 22.546 19.392 35.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3glyA1 ALA 1 HA 0.04 0.04 0.19 -0.75 4.34 3.85 3glyA1 ALA 1 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 3glyA1 THR 2 H 0.04 0.17 0.10 -0.55 8.28 8.03 3glyA1 THR 2 HA 0.06 0.11 0.46 -0.75 4.39 4.27 3glyA1 THR 2 HB 0.02 0.04 0.10 -0.04 4.32 4.44 3glyA1 THR 2 HG23 0.01 -0.02 0.13 -0.04 1.22 1.30 3glyA1 LEU 3 H 0.06 0.15 0.04 -0.55 8.37 8.08 3glyA1 LEU 3 HA 0.17 0.08 0.37 -0.75 4.35 4.22 3glyA1 LEU 3 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 3glyA1 LEU 3 HB3 0.08 0.03 0.08 -0.04 1.64 1.79 3glyA1 LEU 3 HG 0.15 0.01 -0.24 -0.04 1.64 1.53 3glyA1 LEU 3 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.94 3glyA1 LEU 3 HD23 0.11 0.02 -0.00 -0.04 0.89 0.97 3glyA1 ASP 4 H 0.08 0.20 -0.16 -0.55 8.40 7.97 3glyA1 ASP 4 HA 0.07 0.07 0.35 -0.75 4.63 4.37 3glyA1 ASP 4 HB2 0.05 0.06 -0.02 -0.04 2.71 2.77 3glyA1 ASP 4 HB3 0.04 0.04 -0.08 -0.04 2.70 2.66 3glyA1 SER 5 H 0.09 0.24 -0.58 -0.55 8.46 7.66 3glyA1 SER 5 HA 0.04 0.04 0.50 -0.75 4.49 4.31 3glyA1 SER 5 HB2 0.06 0.28 0.15 -0.04 3.95 4.40 3glyA1 SER 5 HB3 0.10 0.06 0.07 -0.04 3.93 4.11 3glyA1 TRP 6 H 0.27 0.60 0.02 -0.55 7.97 8.31 3glyA1 TRP 6 HA 0.00 0.03 0.48 -0.75 4.62 4.38 3glyA1 TRP 6 HB2 -0.00 0.04 0.10 -0.04 3.23 3.33 3glyA1 TRP 6 HB3 0.01 0.04 0.14 -0.04 3.23 3.38 3glyA1 TRP 6 HD1 -0.01 0.01 0.02 -0.04 7.22 7.20 3glyA1 TRP 6 HE1 -0.01 0.06 -0.03 -0.04 10.20 10.18 3glyA1 TRP 6 HE3 0.02 0.05 -0.13 -0.04 7.59 7.49 3glyA1 TRP 6 HZ2 -0.03 0.03 -0.07 -0.04 7.44 7.33 3glyA1 TRP 6 HZ3 0.04 0.00 -0.08 -0.04 7.13 7.04 3glyA1 TRP 6 HH2 0.00 -0.02 -0.14 -0.04 7.19 6.99 3glyA1 LEU 7 H 0.21 0.62 -0.16 -0.55 8.37 8.49 3glyA1 LEU 7 HA -0.30 -0.03 0.37 -0.75 4.35 3.64 3glyA1 LEU 7 HB2 0.09 0.15 0.08 -0.04 1.64 1.92 3glyA1 LEU 7 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 3glyA1 LEU 7 HG 0.41 0.03 -0.01 -0.04 1.64 2.02 3glyA1 LEU 7 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.92 3glyA1 LEU 7 HD23 0.16 -0.02 -0.03 -0.04 0.89 0.96 3glyA1 SER 8 H -0.04 0.40 -0.23 -0.55 8.46 8.04 3glyA1 SER 8 HA -0.07 0.05 0.47 -0.75 4.49 4.20 3glyA1 SER 8 HB2 -0.04 0.11 0.16 -0.04 3.95 4.15 3glyA1 SER 8 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.82 3glyA1 ASN 9 H -0.15 0.40 -0.20 -0.55 8.53 8.03 3glyA1 ASN 9 HA -0.13 0.02 0.46 -0.75 4.76 4.36 3glyA1 ASN 9 HB2 -0.11 0.11 0.15 -0.04 2.88 2.99 3glyA1 ASN 9 HB3 -0.30 0.11 0.10 -0.04 2.79 2.65 3glyA1 ASN 9 HD21 -0.05 -0.03 0.01 -0.04 7.03 6.92 3glyA1 ASN 9 HD22 -0.06 0.02 0.02 -0.04 7.74 7.67 3glyA1 GLU 10 H -0.60 0.72 0.06 -0.55 8.60 8.23 3glyA1 GLU 10 HA -0.42 0.03 0.43 -0.75 4.29 3.57 3glyA1 GLU 10 HB2 -1.89 0.14 0.05 -0.04 2.09 0.35 3glyA1 GLU 10 HB3 -0.69 0.04 0.01 -0.04 1.99 1.31 3glyA1 GLU 10 HG2 -0.83 0.00 -0.06 -0.04 2.34 1.42 3glyA1 GLU 10 HG3 -0.24 -0.07 -0.08 -0.04 2.34 1.92 3glyA1 ALA 11 H -0.22 0.57 -0.32 -0.55 8.40 7.88 3glyA1 ALA 11 HA -0.07 -0.03 0.34 -0.75 4.34 3.82 3glyA1 ALA 11 HB3 -0.07 0.06 0.08 -0.04 1.41 1.44 3glyA1 THR 12 H -0.13 0.40 -0.33 -0.55 8.28 7.68 3glyA1 THR 12 HA -0.08 0.04 0.54 -0.75 4.39 4.13 3glyA1 THR 12 HB -0.09 0.15 0.14 -0.04 4.32 4.48 3glyA1 THR 12 HG23 -0.07 -0.03 -0.05 -0.04 1.22 1.04 3glyA1 VAL 13 H -0.13 0.46 -0.01 -0.55 8.24 8.02 3glyA1 VAL 13 HA -0.11 0.00 0.50 -0.75 4.13 3.77 3glyA1 VAL 13 HB -0.10 0.13 0.15 -0.04 2.12 2.26 3glyA1 VAL 13 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 3glyA1 VAL 13 HG23 -0.08 0.06 0.05 -0.04 0.95 0.93 3glyA1 ALA 14 H -0.08 0.76 -0.10 -0.55 8.40 8.42 3glyA1 ALA 14 HA -0.18 -0.02 0.49 -0.75 4.34 3.87 3glyA1 ALA 14 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 3glyA1 ARG 15 H -0.09 0.46 -0.25 -0.55 8.46 8.03 3glyA1 ARG 15 HA -0.07 0.01 0.43 -0.75 4.34 3.96 3glyA1 ARG 15 HB2 -0.05 0.10 0.13 -0.04 1.90 2.04 3glyA1 ARG 15 HB3 -0.08 0.11 0.16 -0.04 1.80 1.95 3glyA1 ARG 15 HG2 -0.09 -0.04 -0.17 -0.04 1.67 1.33 3glyA1 ARG 15 HG3 -0.06 -0.04 0.03 -0.04 1.67 1.56 3glyA1 ARG 15 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.16 3glyA1 ARG 15 HD3 -0.06 0.04 -0.00 -0.04 3.22 3.15 3glyA1 THR 16 H -0.15 0.48 -0.13 -0.55 8.28 7.94 3glyA1 THR 16 HA -0.19 0.02 0.42 -0.75 4.39 3.89 3glyA1 THR 16 HB -0.19 0.09 0.13 -0.04 4.32 4.30 3glyA1 THR 16 HG23 -0.23 -0.02 -0.10 -0.04 1.22 0.82 3glyA1 ALA 17 H -0.33 0.66 -0.12 -0.55 8.40 8.06 3glyA1 ALA 17 HA -0.71 -0.02 0.38 -0.75 4.34 3.23 3glyA1 ALA 17 HB3 -0.67 0.01 0.06 -0.04 1.41 0.78 3glyA1 ILE 18 H -0.22 0.50 -0.33 -0.55 8.25 7.65 3glyA1 ILE 18 HA 0.02 0.02 0.45 -0.75 4.18 3.92 3glyA1 ILE 18 HB -0.05 0.13 0.14 -0.04 1.89 2.07 3glyA1 ILE 18 HG12 0.17 -0.07 0.05 -0.04 1.49 1.60 3glyA1 ILE 18 HG13 0.06 0.21 0.06 -0.04 1.21 1.50 3glyA1 ILE 18 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 3glyA1 ILE 18 HD13 0.09 -0.04 -0.16 -0.04 0.88 0.73 3glyA1 LEU 19 H -0.15 0.51 -0.08 -0.55 8.37 8.10 3glyA1 LEU 19 HA -0.10 -0.01 0.38 -0.75 4.35 3.87 3glyA1 LEU 19 HB2 -0.17 0.12 0.13 -0.04 1.64 1.69 3glyA1 LEU 19 HB3 -0.13 -0.06 0.06 -0.04 1.64 1.47 3glyA1 LEU 19 HG -0.11 0.19 0.11 -0.04 1.64 1.79 3glyA1 LEU 19 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.73 3glyA1 LEU 19 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.70 3glyA1 ASN 20 H -0.34 0.43 -0.54 -0.55 8.53 7.53 3glyA1 ASN 20 HA -0.34 -0.14 0.52 -0.75 4.76 4.05 3glyA1 ASN 20 HB2 -1.21 0.26 0.09 -0.04 2.88 1.98 3glyA1 ASN 20 HB3 -1.37 -0.20 0.11 -0.04 2.79 1.29 3glyA1 ASN 20 HD21 -0.76 -0.02 -0.10 -0.04 7.03 6.10 3glyA1 ASN 20 HD22 -2.52 -0.01 -0.04 -0.04 7.74 5.12 3glyA1 ASN 21 H -0.07 0.67 -0.40 -0.55 8.53 8.17 3glyA1 ASN 21 HA 0.15 0.04 0.67 -0.75 4.76 4.87 3glyA1 ASN 21 HB2 0.13 0.17 0.19 -0.04 2.88 3.33 3glyA1 ASN 21 HB3 0.17 0.03 0.20 -0.04 2.79 3.15 3glyA1 ASN 21 HD21 0.45 0.10 0.08 -0.04 7.03 7.63 3glyA1 ASN 21 HD22 0.33 -0.08 0.05 -0.04 7.74 8.00 3glyA1 ILE 22 H -0.03 0.37 -0.27 -0.55 8.25 7.77 3glyA1 ILE 22 HA 0.01 0.32 0.97 -0.75 4.18 4.72 3glyA1 ILE 22 HB -0.04 0.02 0.06 -0.04 1.89 1.89 3glyA1 ILE 22 HG12 -0.00 -0.04 -0.18 -0.04 1.49 1.23 3glyA1 ILE 22 HG13 -0.02 0.14 -0.29 -0.04 1.21 1.00 3glyA1 ILE 22 HG23 -0.00 0.03 -0.24 -0.04 0.93 0.68 3glyA1 ILE 22 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 3glyA1 GLY 23 H 0.00 0.60 0.22 -0.55 8.43 8.71 3glyA1 GLY 23 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 3glyA1 GLY 23 HA3 -0.01 0.36 0.13 -0.51 4.01 3.98 3glyA1 ALA 24 H -0.04 0.07 0.09 -0.55 8.40 7.97 3glyA1 ALA 24 HA -0.01 0.21 0.26 -0.75 4.34 4.05 3glyA1 ALA 24 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.35 3glyA1 ASP 25 H -0.01 0.16 -0.04 -0.55 8.40 7.96 3glyA1 ASP 25 HA -0.01 0.19 0.70 -0.75 4.63 4.75 3glyA1 ASP 25 HB2 -0.03 0.01 0.06 -0.04 2.71 2.72 3glyA1 ASP 25 HB3 -0.02 0.00 -0.04 -0.04 2.70 2.60 3glyA1 GLY 26 H -0.01 0.08 0.04 -0.55 8.43 8.00 3glyA1 GLY 26 HA2 -0.09 0.06 0.50 -0.51 4.01 3.97 3glyA1 GLY 26 HA3 -0.02 0.07 0.16 -0.51 4.01 3.71 3glyA1 ALA 27 H -0.19 0.09 0.29 -0.55 8.40 8.04 3glyA1 ALA 27 HA -0.00 0.11 0.44 -0.75 4.34 4.12 3glyA1 ALA 27 HB3 -0.22 -0.00 0.13 -0.04 1.41 1.28 3glyA1 TRP 28 H 0.05 0.49 -0.00 -0.55 7.97 7.96 3glyA1 TRP 28 HA 0.04 0.13 0.70 -0.75 4.62 4.73 3glyA1 TRP 28 HB2 0.05 0.16 -0.07 -0.04 3.23 3.34 3glyA1 TRP 28 HB3 0.07 -0.05 0.07 -0.04 3.23 3.27 3glyA1 TRP 28 HD1 0.01 0.09 -0.25 -0.04 7.22 7.02 3glyA1 TRP 28 HE1 -0.01 -0.00 -0.05 -0.04 10.20 10.09 3glyA1 TRP 28 HE3 0.04 0.07 -0.09 -0.04 7.59 7.58 3glyA1 TRP 28 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.32 3glyA1 TRP 28 HZ3 -0.03 0.03 -0.01 -0.04 7.13 7.08 3glyA1 TRP 28 HH2 -0.08 -0.03 -0.02 -0.04 7.19 7.02 3glyA1 VAL 29 H 0.19 0.25 -0.43 -0.55 8.24 7.70 3glyA1 VAL 29 HA 0.44 0.24 0.72 -0.75 4.13 4.77 3glyA1 VAL 29 HB 0.11 -0.05 -0.02 -0.04 2.12 2.12 3glyA1 VAL 29 HG13 0.30 0.02 -0.29 -0.04 0.97 0.95 3glyA1 VAL 29 HG23 0.08 0.03 -0.36 -0.04 0.95 0.65 3glyA1 SER 30 H 0.16 0.17 -0.22 -0.55 8.46 8.02 3glyA1 SER 30 HA 0.08 0.05 0.26 -0.75 4.49 4.12 3glyA1 SER 30 HB2 0.07 0.08 0.06 -0.04 3.95 4.12 3glyA1 SER 30 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 3glyA1 GLY 31 H 0.07 0.17 0.13 -0.55 8.43 8.26 3glyA1 GLY 31 HA2 0.07 -0.04 0.28 -0.51 4.01 3.81 3glyA1 GLY 31 HA3 0.17 0.15 0.74 -0.51 4.01 4.57 3glyA1 ALA 32 H 0.08 0.62 0.02 -0.55 8.40 8.58 3glyA1 ALA 32 HA -0.06 0.02 0.43 -0.75 4.34 3.98 3glyA1 ALA 32 HB3 -0.08 -0.02 0.03 -0.04 1.41 1.31 3glyA1 ASP 33 H -0.04 0.73 0.31 -0.55 8.40 8.86 3glyA1 ASP 33 HA -0.03 0.06 0.52 -0.75 4.63 4.44 3glyA1 ASP 33 HB2 -0.03 0.04 0.15 -0.04 2.71 2.83 3glyA1 ASP 33 HB3 -0.04 0.03 0.00 -0.04 2.70 2.65 3glyA1 SER 34 H -0.06 0.14 0.08 -0.55 8.46 8.08 3glyA1 SER 34 HA -0.07 -0.05 -0.02 -0.75 4.49 3.59 3glyA1 SER 34 HB2 -0.14 -0.01 0.11 -0.04 3.95 3.87 3glyA1 SER 34 HB3 -0.11 0.04 0.14 -0.04 3.93 3.96 3glyA1 GLY 35 H 0.03 0.61 0.07 -0.55 8.43 8.60 3glyA1 GLY 35 HA2 0.09 0.02 0.18 -0.51 4.01 3.80 3glyA1 GLY 35 HA3 0.07 0.19 0.08 -0.51 4.01 3.84 3glyA1 ILE 36 H 0.01 0.36 -0.29 -0.55 8.25 7.78 3glyA1 ILE 36 HA 0.04 0.07 0.59 -0.75 4.18 4.13 3glyA1 ILE 36 HB -0.03 0.08 0.07 -0.04 1.89 1.98 3glyA1 ILE 36 HG12 -0.03 0.03 -0.46 -0.04 1.49 0.99 3glyA1 ILE 36 HG13 -0.05 0.06 -0.02 -0.04 1.21 1.16 3glyA1 ILE 36 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3glyA1 ILE 36 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.63 3glyA1 VAL 37 H 0.08 0.17 0.16 -0.55 8.24 8.10 3glyA1 VAL 37 HA 0.04 0.19 0.67 -0.75 4.13 4.27 3glyA1 VAL 37 HB 0.07 -0.12 0.15 -0.04 2.12 2.17 3glyA1 VAL 37 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 3glyA1 VAL 37 HG23 -0.01 0.04 -0.03 -0.04 0.95 0.91 3glyA1 VAL 38 H 0.05 0.85 0.37 -0.55 8.24 8.96 3glyA1 VAL 38 HA 0.06 0.21 0.82 -0.75 4.13 4.46 3glyA1 VAL 38 HB 0.05 0.06 0.04 -0.04 2.12 2.23 3glyA1 VAL 38 HG13 -0.17 -0.04 -0.04 -0.04 0.97 0.69 3glyA1 VAL 38 HG23 -0.19 0.02 -0.14 -0.04 0.95 0.60 3glyA1 ALA 39 H 0.32 0.54 0.42 -0.55 8.40 9.14 3glyA1 ALA 39 HA 0.24 -0.09 0.42 -0.75 4.34 4.16 3glyA1 ALA 39 HB3 0.33 0.01 0.21 -0.04 1.41 1.92 3glyA1 SER 40 H 0.33 0.42 0.09 -0.55 8.46 8.74 3glyA1 SER 40 HA 0.24 0.33 0.54 -0.75 4.49 4.85 3glyA1 SER 40 HB2 0.17 0.05 -0.05 -0.04 3.95 4.09 3glyA1 SER 40 HB3 0.32 -0.14 -0.08 -0.04 3.93 3.98 3glyA1 PRO 41 HA 0.46 0.14 0.43 -0.51 4.44 4.96 3glyA1 PRO 41 HB2 0.02 -0.03 0.06 -0.04 2.28 2.30 3glyA1 PRO 41 HB3 0.28 0.25 0.06 -0.04 2.02 2.56 3glyA1 PRO 41 HG2 -0.20 -0.05 -0.04 -0.04 2.03 1.70 3glyA1 PRO 41 HG3 0.24 0.05 -0.01 -0.04 2.03 2.27 3glyA1 PRO 41 HD2 0.05 0.15 0.05 -0.04 3.68 3.89 3glyA1 PRO 41 HD3 0.22 0.32 0.19 -0.04 3.65 4.33 3glyA1 SER 42 H 0.13 0.02 -0.55 -0.55 8.46 7.51 3glyA1 SER 42 HA -0.01 0.03 0.54 -0.75 4.49 4.30 3glyA1 SER 42 HB2 -0.06 -0.10 0.09 -0.04 3.95 3.84 3glyA1 SER 42 HB3 0.00 -0.11 0.07 -0.04 3.93 3.86 3glyA1 THR 43 H -0.03 0.16 0.28 -0.55 8.28 8.14 3glyA1 THR 43 HA 0.07 0.03 0.82 -0.75 4.39 4.55 3glyA1 THR 43 HB -0.13 -0.03 0.13 -0.04 4.32 4.25 3glyA1 THR 43 HG23 -0.60 0.06 0.01 -0.04 1.22 0.66 3glyA1 ASP 44 H 0.02 0.17 0.05 -0.55 8.40 8.08 3glyA1 ASP 44 HA 0.08 0.16 0.81 -0.75 4.63 4.92 3glyA1 ASP 44 HB2 0.01 0.05 -0.16 -0.04 2.71 2.57 3glyA1 ASP 44 HB3 0.04 -0.00 0.01 -0.04 2.70 2.71 3glyA1 ASN 45 H 0.11 0.11 -0.05 -0.55 8.53 8.15 3glyA1 ASN 45 HA 0.14 -0.05 0.32 -0.75 4.76 4.41 3glyA1 ASN 45 HB2 0.03 0.10 -0.06 -0.04 2.88 2.91 3glyA1 ASN 45 HB3 0.07 0.02 0.08 -0.04 2.79 2.92 3glyA1 ASN 45 HD21 0.04 0.04 -0.03 -0.04 7.03 7.04 3glyA1 ASN 45 HD22 0.03 0.05 -0.12 -0.04 7.74 7.65 3glyA1 PRO 46 HA 0.23 0.00 0.23 -0.51 4.44 4.40 3glyA1 PRO 46 HB2 0.53 0.09 -0.13 -0.04 2.28 2.73 3glyA1 PRO 46 HB3 0.40 0.03 0.00 -0.04 2.02 2.41 3glyA1 PRO 46 HG2 -0.57 0.02 -0.12 -0.04 2.03 1.32 3glyA1 PRO 46 HG3 -0.22 -0.08 0.02 -0.04 2.03 1.71 3glyA1 PRO 46 HD2 -0.17 0.08 0.02 -0.04 3.68 3.57 3glyA1 PRO 46 HD3 -0.17 0.08 0.19 -0.04 3.65 3.71 3glyA1 ASP 47 H 0.38 0.17 -0.04 -0.55 8.40 8.36 3glyA1 ASP 47 HA 0.27 0.19 0.38 -0.75 4.63 4.72 3glyA1 ASP 47 HB2 0.22 0.08 -0.06 -0.04 2.71 2.91 3glyA1 ASP 47 HB3 0.35 -0.06 0.14 -0.04 2.70 3.09 3glyA1 TYR 48 H 0.45 0.68 0.07 -0.55 8.29 8.94 3glyA1 TYR 48 HA 0.71 0.12 0.69 -0.75 4.56 5.32 3glyA1 TYR 48 HB2 0.23 0.08 -0.00 -0.04 3.06 3.33 3glyA1 TYR 48 HB3 0.30 -0.10 0.14 -0.04 2.98 3.27 3glyA1 TYR 48 HD2 0.22 -0.02 -0.48 -0.04 7.15 6.82 3glyA1 TYR 48 HE2 0.22 -0.02 -0.06 -0.04 6.85 6.95 3glyA1 PHE 49 H 0.27 0.10 -0.07 -0.55 8.34 8.08 3glyA1 PHE 49 HA 0.05 0.18 0.58 -0.75 4.62 4.67 3glyA1 PHE 49 HB2 -0.01 0.11 -0.11 -0.04 3.15 3.11 3glyA1 PHE 49 HB3 -0.21 -0.06 0.19 -0.04 3.06 2.95 3glyA1 PHE 49 HD2 -0.05 -0.01 0.01 -0.04 7.28 7.19 3glyA1 PHE 49 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 3glyA1 PHE 49 HZ 0.02 0.20 -0.26 -0.04 7.32 7.23 3glyA1 TYR 50 H 0.12 0.58 0.32 -0.55 8.29 8.76 3glyA1 TYR 50 HA -0.21 0.04 0.67 -0.75 4.56 4.30 3glyA1 TYR 50 HB2 -0.99 -0.07 -0.22 -0.04 3.06 1.74 3glyA1 TYR 50 HB3 -0.80 0.11 0.01 -0.04 2.98 2.26 3glyA1 TYR 50 HD2 -0.16 -0.03 -0.30 -0.04 7.15 6.63 3glyA1 TYR 50 HE2 0.04 0.04 -0.15 -0.04 6.85 6.75 3glyA1 THR 51 H -0.09 0.67 0.21 -0.55 8.28 8.52 3glyA1 THR 51 HA 0.17 0.23 1.02 -0.75 4.39 5.05 3glyA1 THR 51 HB 0.00 -0.03 -0.17 -0.04 4.32 4.08 3glyA1 THR 51 HG23 0.04 0.02 -0.14 -0.04 1.22 1.10 3glyA1 TRP 52 H 0.43 0.16 0.22 -0.55 7.97 8.22 3glyA1 TRP 52 HA -0.01 0.38 1.00 -0.75 4.62 5.24 3glyA1 TRP 52 HB2 -0.00 -0.04 0.19 -0.04 3.23 3.34 3glyA1 TRP 52 HB3 -0.03 -0.21 0.10 -0.04 3.23 3.06 3glyA1 TRP 52 HD1 0.02 0.00 -0.03 -0.04 7.22 7.18 3glyA1 TRP 52 HE1 0.24 0.03 -0.07 -0.04 10.20 10.36 3glyA1 TRP 52 HE3 0.04 -0.02 -0.10 -0.04 7.59 7.47 3glyA1 TRP 52 HZ2 0.02 0.03 -0.04 -0.04 7.44 7.40 3glyA1 TRP 52 HZ3 0.12 0.19 0.01 -0.04 7.13 7.41 3glyA1 TRP 52 HH2 -0.14 0.07 -0.00 -0.04 7.19 7.08 3glyA1 THR 53 H 0.16 0.69 0.31 -0.55 8.28 8.89 3glyA1 THR 53 HA 0.13 0.10 0.47 -0.75 4.39 4.34 3glyA1 THR 53 HB 0.10 -0.05 0.16 -0.04 4.32 4.48 3glyA1 THR 53 HG23 0.06 0.03 -0.12 -0.04 1.22 1.14 3glyA1 ARG 54 H 0.13 0.15 -0.03 -0.55 8.46 8.16 3glyA1 ARG 54 HA -0.05 0.11 0.39 -0.75 4.34 4.04 3glyA1 ARG 54 HB2 -0.01 -0.00 0.03 -0.04 1.90 1.88 3glyA1 ARG 54 HB3 -0.03 -0.01 0.11 -0.04 1.80 1.83 3glyA1 ARG 54 HG2 -0.62 0.01 -0.30 -0.04 1.67 0.71 3glyA1 ARG 54 HG3 -0.28 0.03 -0.12 -0.04 1.67 1.26 3glyA1 ARG 54 HD2 -0.47 -0.01 -0.05 -0.04 3.22 2.65 3glyA1 ARG 54 HD3 -0.13 -0.06 -0.02 -0.04 3.22 2.97 3glyA1 ASP 55 H -0.04 0.07 -0.13 -0.55 8.40 7.75 3glyA1 ASP 55 HA -0.50 0.02 0.41 -0.75 4.63 3.81 3glyA1 ASP 55 HB2 0.14 -0.00 0.17 -0.04 2.71 2.98 3glyA1 ASP 55 HB3 0.02 0.00 0.00 -0.04 2.70 2.68 3glyA1 SER 56 H 0.06 0.56 -0.12 -0.55 8.46 8.41 3glyA1 SER 56 HA -0.04 0.01 0.36 -0.75 4.49 4.07 3glyA1 SER 56 HB2 0.18 0.10 -0.02 -0.04 3.95 4.17 3glyA1 SER 56 HB3 0.17 -0.00 0.04 -0.04 3.93 4.10 3glyA1 GLY 57 H -0.03 0.44 -0.34 -0.55 8.43 7.95 3glyA1 GLY 57 HA2 -0.05 0.04 0.43 -0.51 4.01 3.92 3glyA1 GLY 57 HA3 -0.04 0.04 0.17 -0.51 4.01 3.67 3glyA1 LEU 58 H -0.21 0.63 -0.06 -0.55 8.37 8.18 3glyA1 LEU 58 HA -0.15 0.07 0.45 -0.75 4.35 3.96 3glyA1 LEU 58 HB2 -0.52 0.05 0.13 -0.04 1.64 1.25 3glyA1 LEU 58 HB3 -0.28 -0.03 -0.03 -0.04 1.64 1.26 3glyA1 LEU 58 HG -0.32 0.07 0.02 -0.04 1.64 1.37 3glyA1 LEU 58 HD13 -0.68 -0.04 -0.09 -0.04 0.93 0.08 3glyA1 LEU 58 HD23 -0.43 0.01 -0.03 -0.04 0.89 0.40 3glyA1 VAL 59 H -0.15 0.58 -0.09 -0.55 8.24 8.03 3glyA1 VAL 59 HA -0.01 0.02 0.45 -0.75 4.13 3.84 3glyA1 VAL 59 HB -0.09 0.08 0.12 -0.04 2.12 2.19 3glyA1 VAL 59 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 3glyA1 VAL 59 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 3glyA1 ILE 60 H -0.24 0.57 -0.21 -0.55 8.25 7.82 3glyA1 ILE 60 HA -0.25 -0.02 0.48 -0.75 4.18 3.64 3glyA1 ILE 60 HB -0.64 0.13 0.13 -0.04 1.89 1.47 3glyA1 ILE 60 HG12 -0.49 0.07 0.10 -0.04 1.49 1.13 3glyA1 ILE 60 HG13 -1.73 -0.00 0.02 -0.04 1.21 -0.55 3glyA1 ILE 60 HG23 -0.51 -0.01 -0.07 -0.04 0.93 0.30 3glyA1 ILE 60 HD13 -0.32 -0.02 -0.08 -0.04 0.88 0.42 3glyA1 LYS 61 H -0.12 0.50 -0.18 -0.55 8.42 8.07 3glyA1 LYS 61 HA -0.03 0.05 0.50 -0.75 4.32 4.08 3glyA1 LYS 61 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.87 3glyA1 LYS 61 HB3 -0.02 0.07 0.15 -0.04 1.79 1.95 3glyA1 LYS 61 HG2 0.05 0.02 -0.05 -0.04 1.46 1.44 3glyA1 LYS 61 HG3 0.06 -0.01 -0.29 -0.04 1.46 1.17 3glyA1 LYS 61 HD2 0.04 -0.08 0.05 -0.04 1.69 1.66 3glyA1 LYS 61 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 3glyA1 LYS 61 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 3glyA1 LYS 61 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 3glyA1 THR 62 H -0.02 0.38 -0.32 -0.55 8.28 7.77 3glyA1 THR 62 HA 0.05 0.05 0.37 -0.75 4.39 4.12 3glyA1 THR 62 HB 0.03 0.11 0.15 -0.04 4.32 4.57 3glyA1 THR 62 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.19 3glyA1 LEU 63 H -0.06 0.53 -0.06 -0.55 8.37 8.22 3glyA1 LEU 63 HA -0.03 0.00 0.52 -0.75 4.35 4.08 3glyA1 LEU 63 HB2 -0.15 0.07 0.12 -0.04 1.64 1.65 3glyA1 LEU 63 HB3 -0.12 -0.07 0.03 -0.04 1.64 1.44 3glyA1 LEU 63 HG -0.08 0.25 0.01 -0.04 1.64 1.78 3glyA1 LEU 63 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.67 3glyA1 LEU 63 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 3glyA1 VAL 64 H -0.07 0.74 -0.17 -0.55 8.24 8.20 3glyA1 VAL 64 HA -0.03 -0.05 0.45 -0.75 4.13 3.75 3glyA1 VAL 64 HB 0.01 0.17 0.22 -0.04 2.12 2.47 3glyA1 VAL 64 HG13 0.14 -0.03 -0.18 -0.04 0.97 0.86 3glyA1 VAL 64 HG23 -0.11 0.06 0.07 -0.04 0.95 0.93 3glyA1 ASP 65 H 0.04 0.49 -0.23 -0.55 8.40 8.15 3glyA1 ASP 65 HA 0.08 0.02 0.49 -0.75 4.63 4.47 3glyA1 ASP 65 HB2 0.05 0.11 0.12 -0.04 2.71 2.96 3glyA1 ASP 65 HB3 0.06 0.00 -0.05 -0.04 2.70 2.67 3glyA1 LEU 66 H 0.03 0.41 -0.19 -0.55 8.37 8.07 3glyA1 LEU 66 HA 0.01 0.08 0.43 -0.75 4.35 4.12 3glyA1 LEU 66 HB2 0.01 0.10 0.20 -0.04 1.64 1.91 3glyA1 LEU 66 HB3 0.00 -0.08 0.05 -0.04 1.64 1.56 3glyA1 LEU 66 HG 0.02 0.23 0.05 -0.04 1.64 1.89 3glyA1 LEU 66 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 3glyA1 LEU 66 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 3glyA1 PHE 67 H 0.12 0.55 -0.22 -0.55 8.34 8.23 3glyA1 PHE 67 HA -0.12 0.01 0.20 -0.75 4.62 3.95 3glyA1 PHE 67 HB2 -0.18 -0.03 0.02 -0.04 3.15 2.92 3glyA1 PHE 67 HB3 -0.16 0.17 0.13 -0.04 3.06 3.15 3glyA1 PHE 67 HD2 -0.33 0.06 -0.09 -0.04 7.28 6.88 3glyA1 PHE 67 HE2 -1.42 0.06 -0.01 -0.04 7.38 5.96 3glyA1 PHE 67 HZ -1.09 -0.01 -0.09 -0.04 7.32 6.08 3glyA1 ARG 68 H 0.10 0.56 -0.10 -0.55 8.46 8.46 3glyA1 ARG 68 HA -0.13 0.01 0.48 -0.75 4.34 3.94 3glyA1 ARG 68 HB2 0.10 0.12 0.13 -0.04 1.90 2.21 3glyA1 ARG 68 HB3 0.16 -0.03 0.05 -0.04 1.80 1.94 3glyA1 ARG 68 HG2 0.36 -0.08 0.06 -0.04 1.67 1.97 3glyA1 ARG 68 HG3 0.23 0.12 0.09 -0.04 1.67 2.07 3glyA1 ARG 68 HD2 0.25 0.00 -0.09 -0.04 3.22 3.34 3glyA1 ARG 68 HD3 0.16 0.01 -0.04 -0.04 3.22 3.31 3glyA1 ASN 69 H -0.02 0.32 -0.54 -0.55 8.53 7.75 3glyA1 ASN 69 HA 0.00 0.08 0.53 -0.75 4.76 4.62 3glyA1 ASN 69 HB2 0.00 0.09 0.12 -0.04 2.88 3.05 3glyA1 ASN 69 HB3 0.00 -0.07 0.15 -0.04 2.79 2.83 3glyA1 ASN 69 HD21 0.03 0.01 -0.10 -0.04 7.03 6.94 3glyA1 ASN 69 HD22 0.02 -0.07 -0.09 -0.04 7.74 7.56 3glyA1 GLY 70 H -0.17 0.40 -0.58 -0.55 8.43 7.53 3glyA1 GLY 70 HA2 -0.13 -0.02 0.27 -0.51 4.01 3.62 3glyA1 GLY 70 HA3 -0.06 0.17 0.85 -0.51 4.01 4.46 3glyA1 ASP 71 H -0.09 0.57 -0.02 -0.55 8.40 8.32 3glyA1 ASP 71 HA -0.05 0.06 0.62 -0.75 4.63 4.51 3glyA1 ASP 71 HB2 -0.03 0.14 -0.04 -0.04 2.71 2.73 3glyA1 ASP 71 HB3 0.00 -0.07 -0.14 -0.04 2.70 2.45 3glyA1 THR 72 H -0.10 0.61 -0.03 -0.55 8.28 8.21 3glyA1 THR 72 HA -0.19 0.09 0.34 -0.75 4.39 3.87 3glyA1 THR 72 HB -0.02 0.04 0.08 -0.04 4.32 4.37 3glyA1 THR 72 HG23 -0.20 0.04 0.02 -0.04 1.22 1.04 3glyA1 ASP 73 H -0.01 0.14 -0.24 -0.55 8.40 7.74 3glyA1 ASP 73 HA -0.02 0.09 0.41 -0.75 4.63 4.35 3glyA1 ASP 73 HB2 -0.03 0.03 0.03 -0.04 2.71 2.69 3glyA1 ASP 73 HB3 -0.05 0.01 0.08 -0.04 2.70 2.70 3glyA1 LEU 74 H 0.09 0.50 -0.53 -0.55 8.37 7.88 3glyA1 LEU 74 HA -0.14 0.06 0.50 -0.75 4.35 4.02 3glyA1 LEU 74 HB2 0.01 0.16 0.03 -0.04 1.64 1.81 3glyA1 LEU 74 HB3 -0.16 -0.07 0.10 -0.04 1.64 1.47 3glyA1 LEU 74 HG -0.02 -0.05 -0.07 -0.04 1.64 1.46 3glyA1 LEU 74 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 3glyA1 LEU 74 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.72 3glyA1 LEU 75 H -0.08 0.48 -0.31 -0.55 8.37 7.91 3glyA1 LEU 75 HA -0.86 0.05 0.37 -0.75 4.35 3.16 3glyA1 LEU 75 HB2 0.01 0.15 0.10 -0.04 1.64 1.85 3glyA1 LEU 75 HB3 -0.14 -0.02 0.08 -0.04 1.64 1.53 3glyA1 LEU 75 HG -0.32 -0.06 -0.29 -0.04 1.64 0.93 3glyA1 LEU 75 HD13 -0.31 -0.01 -0.06 -0.04 0.93 0.51 3glyA1 LEU 75 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 3glyA1 SER 76 H -0.27 0.23 -0.12 -0.55 8.46 7.75 3glyA1 SER 76 HA -0.56 0.05 0.42 -0.75 4.49 3.66 3glyA1 SER 76 HB2 -0.40 0.01 0.05 -0.04 3.95 3.57 3glyA1 SER 76 HB3 -0.23 0.04 0.08 -0.04 3.93 3.78 3glyA1 THR 77 H -0.35 0.17 -0.37 -0.55 8.28 7.18 3glyA1 THR 77 HA -0.27 0.03 0.35 -0.75 4.39 3.75 3glyA1 THR 77 HB -0.26 0.18 0.11 -0.04 4.32 4.31 3glyA1 THR 77 HG23 -0.15 -0.00 -0.13 -0.04 1.22 0.90 3glyA1 ILE 78 H -0.50 0.49 -0.13 -0.55 8.25 7.56 3glyA1 ILE 78 HA -0.34 0.02 0.42 -0.75 4.18 3.53 3glyA1 ILE 78 HB -1.00 0.12 0.13 -0.04 1.89 1.10 3glyA1 ILE 78 HG12 -0.41 -0.01 -0.03 -0.04 1.49 0.99 3glyA1 ILE 78 HG13 -0.43 -0.01 0.01 -0.04 1.21 0.75 3glyA1 ILE 78 HG23 -1.19 -0.01 -0.09 -0.04 0.93 -0.40 3glyA1 ILE 78 HD13 -0.64 0.00 -0.18 -0.04 0.88 0.02 3glyA1 GLU 79 H -0.72 0.60 -0.07 -0.55 8.60 7.86 3glyA1 GLU 79 HA -0.87 0.01 0.39 -0.75 4.29 3.07 3glyA1 GLU 79 HB2 -0.72 0.07 0.10 -0.04 2.09 1.50 3glyA1 GLU 79 HB3 -1.27 -0.04 -0.03 -0.04 1.99 0.61 3glyA1 GLU 79 HG2 -1.99 -0.05 0.01 -0.04 2.34 0.27 3glyA1 GLU 79 HG3 -0.88 0.12 0.02 -0.04 2.34 1.56 3glyA1 HIS 80 H -0.40 0.54 -0.29 -0.55 8.41 7.71 3glyA1 HIS 80 HA -0.05 0.01 0.33 -0.75 4.63 4.17 3glyA1 HIS 80 HB2 -0.08 0.12 0.13 -0.04 3.26 3.39 3glyA1 HIS 80 HB3 -0.05 -0.10 -0.21 -0.04 3.20 2.80 3glyA1 HIS 80 HD2 -0.12 -0.06 -0.10 -0.04 6.97 6.65 3glyA1 HIS 80 HE1 -0.08 -0.04 -0.06 -0.04 7.75 7.53 3glyA1 TYR 81 H 0.02 0.44 -0.20 -0.55 8.29 8.00 3glyA1 TYR 81 HA -0.03 0.18 0.43 -0.75 4.56 4.38 3glyA1 TYR 81 HB2 -0.10 0.02 0.13 -0.04 3.06 3.07 3glyA1 TYR 81 HB3 -0.17 0.13 0.22 -0.04 2.98 3.12 3glyA1 TYR 81 HD2 -0.07 0.11 -0.00 -0.04 7.15 7.15 3glyA1 TYR 81 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.65 3glyA1 ILE 82 H 0.03 0.54 -0.04 -0.55 8.25 8.23 3glyA1 ILE 82 HA -0.14 0.01 0.44 -0.75 4.18 3.73 3glyA1 ILE 82 HB 0.40 0.12 0.12 -0.04 1.89 2.49 3glyA1 ILE 82 HG12 0.04 0.28 0.11 -0.04 1.49 1.87 3glyA1 ILE 82 HG13 0.17 -0.05 -0.03 -0.04 1.21 1.24 3glyA1 ILE 82 HG23 0.39 -0.02 -0.15 -0.04 0.93 1.11 3glyA1 ILE 82 HD13 0.20 -0.02 -0.01 -0.04 0.88 1.01 3glyA1 SER 83 H 0.22 0.56 -0.15 -0.55 8.46 8.54 3glyA1 SER 83 HA 0.10 -0.03 0.40 -0.75 4.49 4.21 3glyA1 SER 83 HB2 0.14 0.13 0.04 -0.04 3.95 4.21 3glyA1 SER 83 HB3 0.13 -0.04 0.03 -0.04 3.93 4.00 3glyA1 SER 84 H -0.03 0.61 -0.19 -0.55 8.46 8.30 3glyA1 SER 84 HA -0.07 -0.01 0.53 -0.75 4.49 4.18 3glyA1 SER 84 HB2 -0.09 -0.14 -0.02 -0.04 3.95 3.66 3glyA1 SER 84 HB3 -0.04 0.28 0.14 -0.04 3.93 4.27 3glyA1 GLN 85 H -0.23 0.44 -0.34 -0.55 8.47 7.79 3glyA1 GLN 85 HA -0.23 -0.02 0.48 -0.75 4.36 3.83 3glyA1 GLN 85 HB2 -0.31 0.09 0.16 -0.04 2.15 2.05 3glyA1 GLN 85 HB3 -0.22 -0.08 0.05 -0.04 2.02 1.74 3glyA1 GLN 85 HG2 -0.86 0.41 0.05 -0.04 2.40 1.96 3glyA1 GLN 85 HG3 -0.84 -0.07 -0.04 -0.04 2.39 1.40 3glyA1 GLN 85 HE21 -0.12 -0.07 -0.13 -0.04 6.97 6.61 3glyA1 GLN 85 HE22 -0.28 0.12 -0.17 -0.04 7.69 7.32 3glyA1 ALA 86 H -0.09 0.43 -0.16 -0.55 8.40 8.04 3glyA1 ALA 86 HA -0.07 -0.02 0.38 -0.75 4.34 3.88 3glyA1 ALA 86 HB3 -0.05 0.08 0.05 -0.04 1.41 1.45 3glyA1 ILE 87 H -0.09 0.28 -0.36 -0.55 8.25 7.53 3glyA1 ILE 87 HA -0.08 0.05 0.55 -0.75 4.18 3.95 3glyA1 ILE 87 HB -0.10 0.14 0.17 -0.04 1.89 2.05 3glyA1 ILE 87 HG12 -0.05 -0.05 0.02 -0.04 1.49 1.37 3glyA1 ILE 87 HG13 -0.06 -0.01 0.02 -0.04 1.21 1.13 3glyA1 ILE 87 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.68 3glyA1 ILE 87 HD13 -0.05 0.00 0.02 -0.04 0.88 0.81 3glyA1 ILE 88 H -0.20 0.61 0.08 -0.55 8.25 8.19 3glyA1 ILE 88 HA -0.39 0.02 0.38 -0.75 4.18 3.44 3glyA1 ILE 88 HB -0.30 0.05 0.12 -0.04 1.89 1.71 3glyA1 ILE 88 HG12 -0.27 0.15 0.07 -0.04 1.49 1.40 3glyA1 ILE 88 HG13 -0.32 -0.06 -0.08 -0.04 1.21 0.71 3glyA1 ILE 88 HG23 -0.86 -0.02 -0.19 -0.04 0.93 -0.18 3glyA1 ILE 88 HD13 -0.61 -0.01 -0.04 -0.04 0.88 0.18 3glyA1 GLN 89 H -0.15 0.61 -0.28 -0.55 8.47 8.11 3glyA1 GLN 89 HA -0.08 -0.00 0.26 -0.75 4.36 3.79 3glyA1 GLN 89 HB2 -0.07 0.15 0.09 -0.04 2.15 2.28 3glyA1 GLN 89 HB3 -0.03 -0.11 -0.01 -0.04 2.02 1.82 3glyA1 GLN 89 HG2 -0.04 -0.08 0.03 -0.04 2.40 2.26 3glyA1 GLN 89 HG3 -0.08 0.24 0.05 -0.04 2.39 2.55 3glyA1 GLN 89 HE21 -0.01 0.34 0.14 -0.04 6.97 7.40 3glyA1 GLN 89 HE22 -0.02 -0.07 -0.00 -0.04 7.69 7.56 3glyA1 GLY 90 H -0.09 0.46 -0.32 -0.55 8.43 7.93 3glyA1 GLY 90 HA2 -0.04 -0.10 0.55 -0.51 4.01 3.92 3glyA1 GLY 90 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 3glyA1 VAL 91 H -0.10 0.55 -0.33 -0.55 8.24 7.81 3glyA1 VAL 91 HA -0.02 -0.06 0.51 -0.75 4.13 3.80 3glyA1 VAL 91 HB -0.11 0.17 0.13 -0.04 2.12 2.28 3glyA1 VAL 91 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.85 3glyA1 VAL 91 HG23 -0.12 0.07 -0.03 -0.04 0.95 0.82 3glyA1 SER 92 H 0.00 0.07 0.24 -0.55 8.46 8.23 3glyA1 SER 92 HA 0.01 0.09 0.51 -0.75 4.49 4.34 3glyA1 SER 92 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 3glyA1 SER 92 HB3 -0.00 -0.04 0.15 -0.04 3.93 4.00 3glyA1 ASN 93 H 0.01 0.54 0.32 -0.55 8.53 8.85 3glyA1 ASN 93 HA -0.01 0.07 0.55 -0.75 4.76 4.61 3glyA1 ASN 93 HB2 -0.09 -0.01 0.15 -0.04 2.88 2.89 3glyA1 ASN 93 HB3 0.13 0.09 -0.28 -0.04 2.79 2.69 3glyA1 ASN 93 HD21 0.13 0.21 0.04 -0.04 7.03 7.36 3glyA1 ASN 93 HD22 0.32 0.16 -0.11 -0.04 7.74 8.07 3glyA1 PRO 94 HA -0.03 0.07 0.41 -0.51 4.44 4.39 3glyA1 PRO 94 HB2 -0.03 0.01 0.07 -0.04 2.28 2.29 3glyA1 PRO 94 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 3glyA1 PRO 94 HG2 -0.08 0.20 0.18 -0.04 2.03 2.29 3glyA1 PRO 94 HG3 -0.06 -0.01 0.09 -0.04 2.03 2.01 3glyA1 PRO 94 HD2 -0.10 0.14 0.24 -0.04 3.68 3.91 3glyA1 PRO 94 HD3 -0.07 0.06 0.18 -0.04 3.65 3.78 3glyA1 SER 95 H -0.05 0.08 -0.39 -0.55 8.46 7.56 3glyA1 SER 95 HA -0.02 0.13 0.48 -0.75 4.49 4.33 3glyA1 SER 95 HB2 -0.05 0.04 -0.05 -0.04 3.95 3.85 3glyA1 SER 95 HB3 -0.02 0.18 -0.14 -0.04 3.93 3.90 3glyA1 GLY 96 H -0.02 0.47 -0.23 -0.55 8.43 8.10 3glyA1 GLY 96 HA2 -0.02 0.04 0.18 -0.51 4.01 3.70 3glyA1 GLY 96 HA3 -0.02 0.18 0.54 -0.51 4.01 4.20 3glyA1 ASP 97 H -0.03 0.10 0.05 -0.55 8.40 7.97 3glyA1 ASP 97 HA -0.02 0.32 0.62 -0.75 4.63 4.80 3glyA1 ASP 97 HB2 -0.04 -0.04 0.07 -0.04 2.71 2.65 3glyA1 ASP 97 HB3 -0.04 -0.01 0.14 -0.04 2.70 2.75 3glyA1 LEU 98 H -0.05 0.24 0.09 -0.55 8.37 8.11 3glyA1 LEU 98 HA -0.05 0.22 0.40 -0.75 4.35 4.16 3glyA1 LEU 98 HB2 -0.03 0.23 0.04 -0.04 1.64 1.84 3glyA1 LEU 98 HB3 -0.04 -0.10 0.09 -0.04 1.64 1.54 3glyA1 LEU 98 HG -0.01 -0.03 -0.43 -0.04 1.64 1.13 3glyA1 LEU 98 HD13 0.04 0.01 -0.09 -0.04 0.93 0.84 3glyA1 LEU 98 HD23 0.02 -0.02 -0.25 -0.04 0.89 0.59 3glyA1 SER 99 H -0.15 0.08 -0.16 -0.55 8.46 7.68 3glyA1 SER 99 HA -1.27 0.22 0.69 -0.75 4.49 3.38 3glyA1 SER 99 HB2 -0.16 0.04 0.11 -0.04 3.95 3.90 3glyA1 SER 99 HB3 -0.11 -0.02 -0.01 -0.04 3.93 3.75 3glyA1 SER 100 H -0.15 0.25 -0.51 -0.55 8.46 7.51 3glyA1 SER 100 HA -0.03 0.26 0.79 -0.75 4.49 4.74 3glyA1 SER 100 HB2 -0.02 0.09 0.15 -0.04 3.95 4.13 3glyA1 SER 100 HB3 -0.06 0.02 -0.23 -0.04 3.93 3.63 3glyA1 GLY 101 H -0.01 0.15 -0.11 -0.55 8.43 7.92 3glyA1 GLY 101 HA2 0.12 -0.02 0.29 -0.51 4.01 3.89 3glyA1 GLY 101 HA3 -0.03 0.38 0.89 -0.51 4.01 4.74 3glyA1 GLY 103 H -0.02 0.53 -0.18 -0.55 8.43 8.22 3glyA1 GLY 103 HA2 -0.00 -0.03 -0.15 -0.51 4.01 3.31 3glyA1 GLY 103 HA3 -0.00 0.15 -0.30 -0.51 4.01 3.34 3glyA1 LEU 104 H -0.05 0.08 -0.38 -0.55 8.37 7.47 3glyA1 LEU 104 HA -0.07 0.12 0.42 -0.75 4.35 4.06 3glyA1 LEU 104 HB2 -0.37 -0.02 -0.03 -0.04 1.64 1.18 3glyA1 LEU 104 HB3 -0.25 -0.04 0.02 -0.04 1.64 1.33 3glyA1 LEU 104 HG -0.01 0.03 0.06 -0.04 1.64 1.68 3glyA1 LEU 104 HD13 0.25 -0.03 -0.08 -0.04 0.93 1.02 3glyA1 LEU 104 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 3glyA1 GLY 105 H -0.23 0.48 -0.33 -0.55 8.43 7.81 3glyA1 GLY 105 HA2 -0.24 0.09 0.44 -0.51 4.01 3.80 3glyA1 GLY 105 HA3 -0.04 0.00 0.23 -0.51 4.01 3.69 3glyA1 GLU 106 H -0.06 0.42 -0.46 -0.55 8.60 7.96 3glyA1 GLU 106 HA -0.10 -0.03 0.39 -0.75 4.29 3.80 3glyA1 GLU 106 HB2 -0.12 0.08 0.10 -0.04 2.09 2.10 3glyA1 GLU 106 HB3 -0.25 0.06 0.03 -0.04 1.99 1.78 3glyA1 GLU 106 HG2 -0.61 0.01 0.01 -0.04 2.34 1.70 3glyA1 GLU 106 HG3 -0.86 0.04 -0.13 -0.04 2.34 1.35 3glyA1 PRO 107 HA 0.06 -0.01 0.52 -0.51 4.44 4.50 3glyA1 PRO 107 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.29 3glyA1 PRO 107 HB3 0.31 -0.04 0.09 -0.04 2.02 2.35 3glyA1 PRO 107 HG2 0.30 0.07 -0.04 -0.04 2.03 2.33 3glyA1 PRO 107 HG3 0.15 0.03 0.14 -0.04 2.03 2.30 3glyA1 PRO 107 HD2 -0.10 0.12 0.20 -0.04 3.68 3.86 3glyA1 PRO 107 HD3 -0.01 0.13 0.33 -0.04 3.65 4.06 3glyA1 LYS 108 H -0.61 0.20 0.10 -0.55 8.42 7.56 3glyA1 LYS 108 HA -0.49 0.25 1.05 -0.75 4.32 4.37 3glyA1 LYS 108 HB2 -1.43 0.06 0.01 -0.04 1.87 0.47 3glyA1 LYS 108 HB3 -2.45 -0.10 -0.12 -0.04 1.79 -0.92 3glyA1 LYS 108 HG2 -1.56 -0.07 -0.04 -0.04 1.46 -0.25 3glyA1 LYS 108 HG3 -1.45 0.03 -0.16 -0.04 1.46 -0.16 3glyA1 LYS 108 HD2 -2.40 0.01 -0.15 -0.04 1.69 -0.89 3glyA1 LYS 108 HD3 -2.11 -0.03 -0.09 -0.04 1.68 -0.59 3glyA1 LYS 108 HE2 -3.29 0.01 -0.10 -0.04 2.99 -0.44 3glyA1 LYS 108 HE3 -2.95 -0.01 -0.15 -0.04 2.99 -0.15 3glyA1 PHE 109 H -0.24 0.65 0.37 -0.55 8.34 8.57 3glyA1 PHE 109 HA -0.14 0.03 0.79 -0.75 4.62 4.56 3glyA1 PHE 109 HB2 -0.11 -0.02 -0.05 -0.04 3.15 2.93 3glyA1 PHE 109 HB3 -0.08 0.14 -0.01 -0.04 3.06 3.06 3glyA1 PHE 109 HD2 -0.10 -0.04 -0.23 -0.04 7.28 6.87 3glyA1 PHE 109 HE2 -0.07 0.05 -0.16 -0.04 7.38 7.16 3glyA1 PHE 109 HZ -0.08 0.12 -0.11 -0.04 7.32 7.22 3glyA1 ASN 110 H 0.13 0.61 0.16 -0.55 8.53 8.89 3glyA1 ASN 110 HA 0.09 0.11 0.58 -0.75 4.76 4.79 3glyA1 ASN 110 HB2 0.07 0.01 0.09 -0.04 2.88 3.00 3glyA1 ASN 110 HB3 0.05 -0.05 0.12 -0.04 2.79 2.87 3glyA1 ASN 110 HD21 0.09 -0.07 -0.02 -0.04 7.03 6.99 3glyA1 ASN 110 HD22 0.07 0.10 -0.28 -0.04 7.74 7.58 3glyA1 VAL 111 H -0.11 0.27 0.14 -0.55 8.24 7.99 3glyA1 VAL 111 HA -0.09 0.11 0.42 -0.75 4.13 3.82 3glyA1 VAL 111 HB -0.23 -0.02 0.02 -0.04 2.12 1.85 3glyA1 VAL 111 HG13 -0.54 0.03 -0.22 -0.04 0.97 0.20 3glyA1 VAL 111 HG23 -0.15 0.06 -0.18 -0.04 0.95 0.64 3glyA1 ASP 112 H -0.01 0.00 -0.39 -0.55 8.40 7.45 3glyA1 ASP 112 HA -0.02 0.17 0.60 -0.75 4.63 4.63 3glyA1 ASP 112 HB2 0.00 0.04 0.14 -0.04 2.71 2.86 3glyA1 ASP 112 HB3 0.02 0.10 0.06 -0.04 2.70 2.84 3glyA1 GLU 113 H -0.02 0.38 -0.46 -0.55 8.60 7.96 3glyA1 GLU 113 HA -0.08 0.08 0.20 -0.75 4.29 3.74 3glyA1 GLU 113 HB2 -0.06 0.20 0.12 -0.04 2.09 2.31 3glyA1 GLU 113 HB3 -0.12 -0.02 0.13 -0.04 1.99 1.94 3glyA1 GLU 113 HG2 -0.11 0.01 -0.09 -0.04 2.34 2.12 3glyA1 GLU 113 HG3 -0.06 -0.07 -0.39 -0.04 2.34 1.78 3glyA1 THR 114 H 0.03 -0.10 -0.26 -0.55 8.28 7.40 3glyA1 THR 114 HA 0.02 0.21 0.67 -0.75 4.39 4.54 3glyA1 THR 114 HB 0.02 0.01 0.11 -0.04 4.32 4.42 3glyA1 THR 114 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 3glyA1 ALA 115 H 0.06 0.15 0.15 -0.55 8.40 8.22 3glyA1 ALA 115 HA 0.21 0.10 0.52 -0.75 4.34 4.41 3glyA1 ALA 115 HB3 0.02 0.07 0.08 -0.04 1.41 1.54 3glyA1 TYR 116 H -0.11 0.31 0.23 -0.55 8.29 8.18 3glyA1 TYR 116 HA -0.13 0.04 0.69 -0.75 4.56 4.41 3glyA1 TYR 116 HB2 -0.34 -0.06 -0.10 -0.04 3.06 2.51 3glyA1 TYR 116 HB3 -0.50 0.17 0.12 -0.04 2.98 2.73 3glyA1 TYR 116 HD2 -0.29 0.04 -0.13 -0.04 7.15 6.73 3glyA1 TYR 116 HE2 -0.13 0.09 -0.22 -0.04 6.85 6.55 3glyA1 THR 117 H -0.44 0.13 0.11 -0.55 8.28 7.52 3glyA1 THR 117 HA -0.19 0.27 0.96 -0.75 4.39 4.67 3glyA1 THR 117 HB -0.12 0.01 0.09 -0.04 4.32 4.26 3glyA1 THR 117 HG23 -0.09 0.03 -0.16 -0.04 1.22 0.96 3glyA1 GLY 118 H -1.10 -0.03 -0.06 -0.55 8.43 6.69 3glyA1 GLY 118 HA2 -0.13 0.09 0.43 -0.51 4.01 3.88 3glyA1 GLY 118 HA3 -0.22 -0.00 0.31 -0.51 4.01 3.59 3glyA1 SER 119 H 0.08 0.05 0.15 -0.55 8.46 8.19 3glyA1 SER 119 HA 0.09 0.12 0.48 -0.75 4.49 4.43 3glyA1 SER 119 HB2 0.10 -0.05 0.11 -0.04 3.95 4.07 3glyA1 SER 119 HB3 0.05 0.04 -0.00 -0.04 3.93 3.98 3glyA1 TRP 120 H 0.13 0.35 0.25 -0.55 7.97 8.15 3glyA1 TRP 120 HA -0.07 0.08 0.59 -0.75 4.62 4.47 3glyA1 TRP 120 HB2 0.05 0.09 -0.47 -0.04 3.23 2.85 3glyA1 TRP 120 HB3 -0.09 0.01 -0.17 -0.04 3.23 2.93 3glyA1 TRP 120 HD1 -0.13 0.06 -0.13 -0.04 7.22 6.98 3glyA1 TRP 120 HE1 0.20 -0.03 -0.02 -0.04 10.20 10.30 3glyA1 TRP 120 HE3 -0.00 0.33 0.11 -0.04 7.59 7.99 3glyA1 TRP 120 HZ2 0.30 -0.03 -0.02 -0.04 7.44 7.65 3glyA1 TRP 120 HZ3 -0.03 -0.02 0.01 -0.04 7.13 7.05 3glyA1 TRP 120 HH2 0.04 -0.02 0.00 -0.04 7.19 7.17 3glyA1 GLY 121 H -1.11 0.15 0.06 -0.55 8.43 6.98 3glyA1 GLY 121 HA2 -1.12 0.14 0.58 -0.51 4.01 3.09 3glyA1 GLY 121 HA3 -1.32 0.02 0.29 -0.51 4.01 2.48 3glyA1 ARG 122 H -0.15 0.45 0.20 -0.55 8.46 8.40 3glyA1 ARG 122 HA 0.09 0.07 0.76 -0.75 4.34 4.51 3glyA1 ARG 122 HB2 0.04 0.01 0.02 -0.04 1.90 1.93 3glyA1 ARG 122 HB3 0.09 -0.07 -0.11 -0.04 1.80 1.67 3glyA1 ARG 122 HG2 0.04 0.11 0.04 -0.04 1.67 1.82 3glyA1 ARG 122 HG3 0.04 0.05 -0.11 -0.04 1.67 1.61 3glyA1 ARG 122 HD2 0.02 0.04 -0.07 -0.04 3.22 3.16 3glyA1 ARG 122 HD3 0.00 0.00 -0.23 -0.04 3.22 2.95 3glyA1 PRO 123 HA 0.08 0.10 0.36 -0.51 4.44 4.47 3glyA1 PRO 123 HB2 0.11 0.01 -0.02 -0.04 2.28 2.34 3glyA1 PRO 123 HB3 0.05 0.05 -0.01 -0.04 2.02 2.06 3glyA1 PRO 123 HG2 0.08 0.05 0.04 -0.04 2.03 2.16 3glyA1 PRO 123 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 3glyA1 PRO 123 HD2 0.14 0.01 0.25 -0.04 3.68 4.05 3glyA1 PRO 123 HD3 0.08 0.17 0.34 -0.04 3.65 4.19 3glyA1 GLN 124 H 0.10 0.84 0.24 -0.55 8.47 9.10 3glyA1 GLN 124 HA 0.17 0.22 0.90 -0.75 4.36 4.89 3glyA1 GLN 124 HB2 0.14 0.01 0.19 -0.04 2.15 2.45 3glyA1 GLN 124 HB3 0.14 -0.18 0.07 -0.04 2.02 2.01 3glyA1 GLN 124 HG2 0.20 0.12 -0.05 -0.04 2.40 2.64 3glyA1 GLN 124 HG3 0.19 0.10 -0.30 -0.04 2.39 2.34 3glyA1 GLN 124 HE21 0.31 -0.11 0.02 -0.04 6.97 7.16 3glyA1 GLN 124 HE22 0.09 0.54 0.12 -0.04 7.69 8.40 3glyA1 ARG 125 H 0.16 0.25 0.06 -0.55 8.46 8.39 3glyA1 ARG 125 HA 0.23 0.18 0.50 -0.75 4.34 4.49 3glyA1 ARG 125 HB2 0.21 0.01 -0.00 -0.04 1.90 2.07 3glyA1 ARG 125 HB3 0.35 0.03 0.04 -0.04 1.80 2.18 3glyA1 ARG 125 HG2 0.29 -0.04 -0.15 -0.04 1.67 1.73 3glyA1 ARG 125 HG3 0.17 -0.04 -0.10 -0.04 1.67 1.67 3glyA1 ARG 125 HD2 0.17 0.10 -0.06 -0.04 3.22 3.39 3glyA1 ARG 125 HD3 0.15 -0.06 -0.10 -0.04 3.22 3.17 3glyA1 ASP 126 H 0.13 0.04 -0.32 -0.55 8.40 7.71 3glyA1 ASP 126 HA 0.06 0.19 0.56 -0.75 4.63 4.69 3glyA1 ASP 126 HB2 0.11 0.04 -0.05 -0.04 2.71 2.77 3glyA1 ASP 126 HB3 0.14 -0.06 0.03 -0.04 2.70 2.76 3glyA1 GLY 127 H 0.08 0.20 -0.21 -0.55 8.43 7.96 3glyA1 GLY 127 HA2 0.04 -0.11 0.22 -0.51 4.01 3.65 3glyA1 GLY 127 HA3 0.04 0.22 0.26 -0.51 4.01 4.03 3glyA1 PRO 128 HA 0.02 0.04 0.42 -0.51 4.44 4.41 3glyA1 PRO 128 HB2 0.14 0.07 -0.04 -0.04 2.28 2.41 3glyA1 PRO 128 HB3 0.00 -0.01 0.07 -0.04 2.02 2.05 3glyA1 PRO 128 HG2 -0.59 -0.01 -0.20 -0.04 2.03 1.19 3glyA1 PRO 128 HG3 -0.22 0.32 -0.04 -0.04 2.03 2.05 3glyA1 PRO 128 HD2 0.07 0.26 -0.36 -0.04 3.68 3.61 3glyA1 PRO 128 HD3 -0.02 0.16 0.05 -0.04 3.65 3.79 3glyA1 ALA 129 H 0.06 0.32 -0.34 -0.55 8.40 7.90 3glyA1 ALA 129 HA 0.04 0.03 0.43 -0.75 4.34 4.09 3glyA1 ALA 129 HB3 -0.02 0.08 -0.01 -0.04 1.41 1.42 3glyA1 LEU 130 H -0.01 0.46 -0.10 -0.55 8.37 8.18 3glyA1 LEU 130 HA -0.06 0.06 0.44 -0.75 4.35 4.04 3glyA1 LEU 130 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 3glyA1 LEU 130 HB3 -0.06 -0.05 -0.04 -0.04 1.64 1.44 3glyA1 LEU 130 HG -0.06 0.10 -0.06 -0.04 1.64 1.58 3glyA1 LEU 130 HD13 0.04 -0.04 -0.09 -0.04 0.93 0.79 3glyA1 LEU 130 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 3glyA1 ARG 131 H 0.03 0.67 -0.02 -0.55 8.46 8.58 3glyA1 ARG 131 HA 0.12 0.01 0.47 -0.75 4.34 4.19 3glyA1 ARG 131 HB2 0.07 0.02 0.08 -0.04 1.90 2.03 3glyA1 ARG 131 HB3 0.05 0.09 0.09 -0.04 1.80 1.99 3glyA1 ARG 131 HG2 0.05 -0.01 -0.19 -0.04 1.67 1.48 3glyA1 ARG 131 HG3 0.16 -0.04 0.02 -0.04 1.67 1.76 3glyA1 ARG 131 HD2 -0.09 -0.00 -0.04 -0.04 3.22 3.05 3glyA1 ARG 131 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 3glyA1 ALA 132 H 0.04 0.48 -0.30 -0.55 8.40 8.08 3glyA1 ALA 132 HA 0.06 -0.02 0.42 -0.75 4.34 4.04 3glyA1 ALA 132 HB3 0.07 0.03 0.12 -0.04 1.41 1.58 3glyA1 THR 133 H -0.01 0.45 -0.17 -0.55 8.28 8.00 3glyA1 THR 133 HA -0.02 0.01 0.44 -0.75 4.39 4.06 3glyA1 THR 133 HB -0.05 0.05 0.18 -0.04 4.32 4.45 3glyA1 THR 133 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.02 3glyA1 ALA 134 H 0.01 0.57 -0.15 -0.55 8.40 8.28 3glyA1 ALA 134 HA 0.00 0.02 0.50 -0.75 4.34 4.11 3glyA1 ALA 134 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 3glyA1 MET 135 H 0.07 0.46 -0.18 -0.55 8.47 8.28 3glyA1 MET 135 HA 0.16 0.03 0.53 -0.75 4.52 4.49 3glyA1 MET 135 HB2 0.07 0.08 0.09 -0.04 2.15 2.34 3glyA1 MET 135 HB3 0.13 -0.08 -0.00 -0.04 2.03 2.05 3glyA1 MET 135 HG2 0.21 -0.06 -0.03 -0.04 2.63 2.71 3glyA1 MET 135 HG3 0.16 0.30 0.04 -0.04 2.56 3.02 3glyA1 MET 135 HE3 -0.08 0.01 -0.05 -0.04 2.10 1.94 3glyA1 ILE 136 H -0.04 0.66 -0.06 -0.55 8.25 8.26 3glyA1 ILE 136 HA -0.67 -0.03 0.41 -0.75 4.18 3.14 3glyA1 ILE 136 HB -0.07 0.16 0.12 -0.04 1.89 2.06 3glyA1 ILE 136 HG12 -0.23 -0.08 -0.02 -0.04 1.49 1.12 3glyA1 ILE 136 HG13 -0.10 0.00 0.06 -0.04 1.21 1.14 3glyA1 ILE 136 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 3glyA1 ILE 136 HD13 0.06 -0.03 -0.25 -0.04 0.88 0.62 3glyA1 GLY 137 H 0.02 0.42 -0.36 -0.55 8.43 7.96 3glyA1 GLY 137 HA2 0.08 0.06 0.41 -0.51 4.01 4.05 3glyA1 GLY 137 HA3 0.09 0.12 0.25 -0.51 4.01 3.96 3glyA1 PHE 138 H 0.21 0.33 -0.22 -0.55 8.34 8.11 3glyA1 PHE 138 HA 0.17 0.05 0.50 -0.75 4.62 4.59 3glyA1 PHE 138 HB2 -0.03 0.04 0.11 -0.04 3.15 3.23 3glyA1 PHE 138 HB3 0.07 0.10 0.14 -0.04 3.06 3.33 3glyA1 PHE 138 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.17 3glyA1 PHE 138 HE2 -0.42 -0.00 -0.07 -0.04 7.38 6.84 3glyA1 PHE 138 HZ -0.34 -0.01 -0.06 -0.04 7.32 6.87 3glyA1 GLY 139 H 0.10 0.74 -0.02 -0.55 8.43 8.70 3glyA1 GLY 139 HA2 0.20 -0.07 0.35 -0.51 4.01 3.98 3glyA1 GLY 139 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 3glyA1 GLN 140 H 0.08 0.46 -0.47 -0.55 8.47 7.99 3glyA1 GLN 140 HA 0.24 0.01 0.38 -0.75 4.36 4.23 3glyA1 GLN 140 HB2 0.15 0.20 0.15 -0.04 2.15 2.61 3glyA1 GLN 140 HB3 0.13 -0.06 0.01 -0.04 2.02 2.05 3glyA1 GLN 140 HG2 0.18 -0.08 0.00 -0.04 2.40 2.46 3glyA1 GLN 140 HG3 0.06 0.30 0.09 -0.04 2.39 2.79 3glyA1 GLN 140 HE21 0.10 0.04 -0.05 -0.04 6.97 7.02 3glyA1 GLN 140 HE22 0.12 -0.05 -0.06 -0.04 7.69 7.66 3glyA1 TRP 141 H 0.30 0.43 -0.10 -0.55 7.97 8.04 3glyA1 TRP 141 HA 0.06 0.03 0.41 -0.75 4.62 4.36 3glyA1 TRP 141 HB2 0.14 0.07 0.16 -0.04 3.23 3.56 3glyA1 TRP 141 HB3 -0.08 0.11 0.19 -0.04 3.23 3.41 3glyA1 TRP 141 HD1 0.08 0.03 0.05 -0.04 7.22 7.34 3glyA1 TRP 141 HE1 -0.05 0.04 0.00 -0.04 10.20 10.15 3glyA1 TRP 141 HE3 -0.25 0.03 -0.19 -0.04 7.59 7.14 3glyA1 TRP 141 HZ2 0.08 -0.03 0.01 -0.04 7.44 7.46 3glyA1 TRP 141 HZ3 -0.03 -0.06 -0.12 -0.04 7.13 6.89 3glyA1 TRP 141 HH2 0.23 0.11 -0.11 -0.04 7.19 7.38 3glyA1 LEU 142 H 0.11 0.58 -0.18 -0.55 8.37 8.33 3glyA1 LEU 142 HA 0.04 -0.03 0.28 -0.75 4.35 3.88 3glyA1 LEU 142 HB2 0.10 0.16 0.11 -0.04 1.64 1.98 3glyA1 LEU 142 HB3 0.16 -0.00 0.00 -0.04 1.64 1.76 3glyA1 LEU 142 HG -0.60 0.18 -0.04 -0.04 1.64 1.13 3glyA1 LEU 142 HD13 0.21 -0.05 -0.18 -0.04 0.93 0.87 3glyA1 LEU 142 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 3glyA1 LEU 143 H 0.07 0.53 -0.21 -0.55 8.37 8.21 3glyA1 LEU 143 HA -0.03 -0.10 0.38 -0.75 4.35 3.84 3glyA1 LEU 143 HB2 0.05 0.16 0.15 -0.04 1.64 1.95 3glyA1 LEU 143 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 3glyA1 LEU 143 HG 0.13 0.06 0.04 -0.04 1.64 1.83 3glyA1 LEU 143 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.75 3glyA1 LEU 143 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.76 3glyA1 ASP 144 H -0.12 0.59 -0.15 -0.55 8.40 8.18 3glyA1 ASP 144 HA -0.13 0.04 0.54 -0.75 4.63 4.33 3glyA1 ASP 144 HB2 -0.24 0.09 0.11 -0.04 2.71 2.63 3glyA1 ASP 144 HB3 -0.15 -0.06 0.06 -0.04 2.70 2.50 3glyA1 ASN 145 H -0.44 0.41 -0.28 -0.55 8.53 7.67 3glyA1 ASN 145 HA -0.34 0.16 0.82 -0.75 4.76 4.65 3glyA1 ASN 145 HB2 -1.21 0.04 0.02 -0.04 2.88 1.68 3glyA1 ASN 145 HB3 -0.49 -0.04 0.17 -0.04 2.79 2.39 3glyA1 ASN 145 HD21 -0.66 -0.02 -0.07 -0.04 7.03 6.23 3glyA1 ASN 145 HD22 -1.01 0.29 -0.04 -0.04 7.74 6.93 3glyA1 GLY 146 H -0.26 0.31 -0.34 -0.55 8.43 7.59 3glyA1 GLY 146 HA2 -0.21 0.05 0.30 -0.51 4.01 3.64 3glyA1 GLY 146 HA3 -0.35 0.07 0.40 -0.51 4.01 3.62 3glyA1 TYR 147 H -0.10 0.82 0.01 -0.55 8.29 8.46 3glyA1 TYR 147 HA 0.02 0.13 0.80 -0.75 4.56 4.75 3glyA1 TYR 147 HB2 0.04 0.03 0.15 -0.04 3.06 3.24 3glyA1 TYR 147 HB3 0.13 -0.14 0.14 -0.04 2.98 3.07 3glyA1 TYR 147 HD2 -0.06 -0.04 -0.08 -0.04 7.15 6.93 3glyA1 TYR 147 HE2 0.03 0.07 -0.02 -0.04 6.85 6.88 3glyA1 THR 148 H -0.01 0.33 -0.36 -0.55 8.28 7.70 3glyA1 THR 148 HA 0.02 0.11 0.29 -0.75 4.39 4.05 3glyA1 THR 148 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 3glyA1 THR 148 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 3glyA1 SER 149 H 0.06 0.14 -0.15 -0.55 8.46 7.96 3glyA1 SER 149 HA 0.04 0.14 0.51 -0.75 4.49 4.42 3glyA1 SER 149 HB2 0.07 -0.01 0.04 -0.04 3.95 4.01 3glyA1 SER 149 HB3 0.04 0.04 -0.02 -0.04 3.93 3.94 3glyA1 ALA 150 H 0.15 0.19 -0.25 -0.55 8.40 7.94 3glyA1 ALA 150 HA -0.01 0.07 0.49 -0.75 4.34 4.14 3glyA1 ALA 150 HB3 0.27 0.05 0.09 -0.04 1.41 1.78 3glyA1 ALA 151 H 0.15 0.42 -0.19 -0.55 8.40 8.24 3glyA1 ALA 151 HA 0.30 -0.04 0.46 -0.75 4.34 4.31 3glyA1 ALA 151 HB3 0.18 0.06 0.07 -0.04 1.41 1.68 3glyA1 THR 152 H 0.09 0.43 -0.17 -0.55 8.28 8.08 3glyA1 THR 152 HA 0.13 0.05 0.49 -0.75 4.39 4.31 3glyA1 THR 152 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 3glyA1 THR 152 HG23 0.04 0.01 -0.06 -0.04 1.22 1.15 3glyA1 GLU 153 H 0.07 0.48 -0.00 -0.55 8.60 8.60 3glyA1 GLU 153 HA 0.08 0.19 0.89 -0.75 4.29 4.70 3glyA1 GLU 153 HB2 -0.01 0.07 0.12 -0.04 2.09 2.23 3glyA1 GLU 153 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.01 3glyA1 GLU 153 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 3glyA1 GLU 153 HG3 0.04 -0.05 -0.05 -0.04 2.34 2.25 3glyA1 ILE 154 H 0.04 0.30 -0.06 -0.55 8.25 7.97 3glyA1 ILE 154 HA -0.08 0.19 0.88 -0.75 4.18 4.42 3glyA1 ILE 154 HB -0.23 0.15 0.20 -0.04 1.89 1.97 3glyA1 ILE 154 HG12 -0.33 -0.00 -0.03 -0.04 1.49 1.08 3glyA1 ILE 154 HG13 -0.23 -0.05 -0.16 -0.04 1.21 0.73 3glyA1 ILE 154 HG23 -0.33 -0.02 -0.18 -0.04 0.93 0.36 3glyA1 ILE 154 HD13 -0.93 0.01 0.03 -0.04 0.88 -0.06 3glyA1 VAL 155 H 0.18 0.41 0.16 -0.55 8.24 8.45 3glyA1 VAL 155 HA 0.19 0.03 0.49 -0.75 4.13 4.09 3glyA1 VAL 155 HB 0.41 0.12 0.23 -0.04 2.12 2.85 3glyA1 VAL 155 HG13 0.19 -0.00 -0.13 -0.04 0.97 0.99 3glyA1 VAL 155 HG23 0.40 0.01 -0.02 -0.04 0.95 1.30 3glyA1 TRP 156 H 0.51 0.63 0.03 -0.55 7.97 8.59 3glyA1 TRP 156 HA 0.36 -0.06 0.38 -0.75 4.62 4.54 3glyA1 TRP 156 HB2 0.06 -0.00 0.08 -0.04 3.23 3.32 3glyA1 TRP 156 HB3 0.07 0.23 0.15 -0.04 3.23 3.63 3glyA1 TRP 156 HD1 0.01 0.18 -0.00 -0.04 7.22 7.37 3glyA1 TRP 156 HE1 0.03 -0.02 -0.05 -0.04 10.20 10.12 3glyA1 TRP 156 HE3 0.34 -0.01 -0.03 -0.04 7.59 7.85 3glyA1 TRP 156 HZ2 0.05 0.08 0.02 -0.04 7.44 7.55 3glyA1 TRP 156 HZ3 0.15 0.01 -0.09 -0.04 7.13 7.16 3glyA1 TRP 156 HH2 -0.04 -0.03 -0.11 -0.04 7.19 6.96 3glyA1 PRO 157 HA -0.49 -0.01 0.33 -0.51 4.44 3.77 3glyA1 PRO 157 HB2 -0.07 0.07 -0.10 -0.04 2.28 2.13 3glyA1 PRO 157 HB3 -0.12 -0.02 -0.01 -0.04 2.02 1.83 3glyA1 PRO 157 HG2 0.00 0.39 -0.09 -0.04 2.03 2.29 3glyA1 PRO 157 HG3 -0.02 0.01 -0.00 -0.04 2.03 1.97 3glyA1 PRO 157 HD2 0.09 0.04 -1.01 -0.04 3.68 2.77 3glyA1 PRO 157 HD3 0.25 0.30 -0.24 -0.04 3.65 3.91 3glyA1 LEU 158 H -0.01 0.45 -0.39 -0.55 8.37 7.88 3glyA1 LEU 158 HA -0.05 0.03 0.51 -0.75 4.35 4.09 3glyA1 LEU 158 HB2 0.05 0.15 0.15 -0.04 1.64 1.95 3glyA1 LEU 158 HB3 0.00 -0.08 -0.06 -0.04 1.64 1.46 3glyA1 LEU 158 HG -0.02 0.11 0.01 -0.04 1.64 1.70 3glyA1 LEU 158 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 3glyA1 LEU 158 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 3glyA1 VAL 159 H 0.06 0.69 0.06 -0.55 8.24 8.50 3glyA1 VAL 159 HA 0.07 -0.03 0.51 -0.75 4.13 3.93 3glyA1 VAL 159 HB 0.33 0.14 0.11 -0.04 2.12 2.66 3glyA1 VAL 159 HG13 0.29 -0.02 -0.10 -0.04 0.97 1.10 3glyA1 VAL 159 HG23 0.10 0.02 -0.02 -0.04 0.95 1.01 3glyA1 ARG 160 H -0.39 0.80 -0.17 -0.55 8.46 8.14 3glyA1 ARG 160 HA -0.15 -0.08 0.39 -0.75 4.34 3.75 3glyA1 ARG 160 HB2 -1.76 0.06 0.02 -0.04 1.90 0.18 3glyA1 ARG 160 HB3 -0.55 0.18 0.08 -0.04 1.80 1.47 3glyA1 ARG 160 HG2 -0.09 0.02 -0.07 -0.04 1.67 1.50 3glyA1 ARG 160 HG3 0.07 -0.08 0.05 -0.04 1.67 1.66 3glyA1 ARG 160 HD2 0.12 -0.06 -0.04 -0.04 3.22 3.19 3glyA1 ARG 160 HD3 -0.46 0.01 -0.05 -0.04 3.22 2.68 3glyA1 ASN 161 H -0.10 0.40 -0.28 -0.55 8.53 8.00 3glyA1 ASN 161 HA -0.04 0.08 0.58 -0.75 4.76 4.62 3glyA1 ASN 161 HB2 0.01 0.25 0.23 -0.04 2.88 3.33 3glyA1 ASN 161 HB3 0.11 -0.05 0.03 -0.04 2.79 2.83 3glyA1 ASN 161 HD21 -0.01 0.46 0.18 -0.04 7.03 7.62 3glyA1 ASN 161 HD22 -0.01 -0.04 0.11 -0.04 7.74 7.76 3glyA1 ASP 162 H 0.06 0.40 -0.04 -0.55 8.40 8.27 3glyA1 ASP 162 HA 0.15 -0.01 0.43 -0.75 4.63 4.45 3glyA1 ASP 162 HB2 0.08 0.08 0.20 -0.04 2.71 3.03 3glyA1 ASP 162 HB3 0.09 0.12 0.04 -0.04 2.70 2.91 3glyA1 LEU 163 H 0.16 0.72 -0.07 -0.55 8.37 8.64 3glyA1 LEU 163 HA 0.23 0.01 0.40 -0.75 4.35 4.25 3glyA1 LEU 163 HB2 0.41 0.11 0.05 -0.04 1.64 2.17 3glyA1 LEU 163 HB3 0.38 -0.10 -0.02 -0.04 1.64 1.86 3glyA1 LEU 163 HG 0.19 0.11 0.02 -0.04 1.64 1.92 3glyA1 LEU 163 HD13 0.32 -0.02 -0.10 -0.04 0.93 1.08 3glyA1 LEU 163 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 3glyA1 SER 164 H 0.09 0.54 -0.28 -0.55 8.46 8.27 3glyA1 SER 164 HA -0.51 -0.05 0.43 -0.75 4.49 3.60 3glyA1 SER 164 HB2 -0.74 0.24 0.14 -0.04 3.95 3.56 3glyA1 SER 164 HB3 -0.96 -0.26 0.10 -0.04 3.93 2.77 3glyA1 TYR 165 H 0.26 0.43 -0.24 -0.55 8.29 8.19 3glyA1 TYR 165 HA 0.30 0.03 0.47 -0.75 4.56 4.60 3glyA1 TYR 165 HB2 0.31 0.04 0.08 -0.04 3.06 3.45 3glyA1 TYR 165 HB3 0.20 0.17 0.13 -0.04 2.98 3.43 3glyA1 TYR 165 HD2 0.22 0.02 -0.21 -0.04 7.15 7.14 3glyA1 TYR 165 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 3glyA1 VAL 166 H 0.34 0.53 -0.07 -0.55 8.24 8.48 3glyA1 VAL 166 HA 0.31 0.03 0.43 -0.75 4.13 4.15 3glyA1 VAL 166 HB 0.23 0.10 0.13 -0.04 2.12 2.55 3glyA1 VAL 166 HG13 0.17 0.01 -0.08 -0.04 0.97 1.02 3glyA1 VAL 166 HG23 0.22 0.06 -0.02 -0.04 0.95 1.17 3glyA1 ALA 167 H 0.25 0.48 -0.19 -0.55 8.40 8.39 3glyA1 ALA 167 HA 0.41 0.01 0.37 -0.75 4.34 4.38 3glyA1 ALA 167 HB3 0.33 -0.00 0.04 -0.04 1.41 1.74 3glyA1 GLN 168 H -0.04 0.30 -0.34 -0.55 8.47 7.84 3glyA1 GLN 168 HA -0.22 -0.02 0.54 -0.75 4.36 3.91 3glyA1 GLN 168 HB2 -0.28 0.07 0.20 -0.04 2.15 2.11 3glyA1 GLN 168 HB3 -0.68 0.07 0.12 -0.04 2.02 1.49 3glyA1 GLN 168 HG2 -1.02 0.01 -0.11 -0.04 2.40 1.24 3glyA1 GLN 168 HG3 -0.36 -0.08 -0.02 -0.04 2.39 1.89 3glyA1 GLN 168 HE21 -0.06 0.02 -0.04 -0.04 6.97 6.85 3glyA1 GLN 168 HE22 -0.29 -0.01 -0.05 -0.04 7.69 7.30 3glyA1 TYR 169 H -0.10 0.43 -0.05 -0.55 8.29 8.02 3glyA1 TYR 169 HA -0.22 0.22 0.98 -0.75 4.56 4.78 3glyA1 TYR 169 HB2 -0.48 0.06 0.01 -0.04 3.06 2.60 3glyA1 TYR 169 HB3 -0.18 -0.02 0.10 -0.04 2.98 2.84 3glyA1 TYR 169 HD2 -0.80 0.06 -0.03 -0.04 7.15 6.35 3glyA1 TYR 169 HE2 -0.10 -0.04 -0.07 -0.04 6.85 6.60 3glyA1 TRP 170 H 0.22 0.42 -0.01 -0.55 7.97 8.05 3glyA1 TRP 170 HA 0.11 -0.01 0.45 -0.75 4.62 4.42 3glyA1 TRP 170 HB2 0.12 -0.09 0.07 -0.04 3.23 3.29 3glyA1 TRP 170 HB3 0.09 0.21 0.16 -0.04 3.23 3.65 3glyA1 TRP 170 HD1 0.06 0.07 0.09 -0.04 7.22 7.40 3glyA1 TRP 170 HE1 0.05 -0.06 -0.04 -0.04 10.20 10.10 3glyA1 TRP 170 HE3 0.17 -0.05 -0.37 -0.04 7.59 7.30 3glyA1 TRP 170 HZ2 0.04 -0.06 -0.07 -0.04 7.44 7.31 3glyA1 TRP 170 HZ3 -0.07 -0.05 -0.07 -0.04 7.13 6.89 3glyA1 TRP 170 HH2 -0.00 0.07 0.01 -0.04 7.19 7.23 3glyA1 ASN 171 H -1.05 0.15 -0.38 -0.55 8.53 6.70 3glyA1 ASN 171 HA -0.44 0.09 0.57 -0.75 4.76 4.22 3glyA1 ASN 171 HB2 -3.00 0.03 0.09 -0.04 2.88 -0.05 3glyA1 ASN 171 HB3 -0.95 0.07 0.07 -0.04 2.79 1.94 3glyA1 ASN 171 HD21 -0.44 -0.06 0.01 -0.04 7.03 6.49 3glyA1 ASN 171 HD22 -0.51 0.05 0.00 -0.04 7.74 7.23 3glyA1 GLN 172 H -0.07 0.50 -0.51 -0.55 8.47 7.85 3glyA1 GLN 172 HA -0.08 0.08 0.88 -0.75 4.36 4.48 3glyA1 GLN 172 HB2 0.02 0.12 0.04 -0.04 2.15 2.30 3glyA1 GLN 172 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 3glyA1 GLN 172 HG2 -0.05 -0.04 -0.18 -0.04 2.40 2.09 3glyA1 GLN 172 HG3 0.08 -0.03 -0.02 -0.04 2.39 2.38 3glyA1 GLN 172 HE21 -0.05 -0.05 0.02 -0.04 6.97 6.85 3glyA1 GLN 172 HE22 -0.03 0.00 0.04 -0.04 7.69 7.67 3glyA1 THR 173 H -0.01 0.03 0.09 -0.55 8.28 7.85 3glyA1 THR 173 HA 0.06 0.25 0.45 -0.75 4.39 4.40 3glyA1 THR 173 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 3glyA1 THR 173 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 3glyA1 GLY 174 H -0.00 0.55 0.41 -0.55 8.43 8.84 3glyA1 GLY 174 HA2 0.05 0.08 0.28 -0.51 4.01 3.91 3glyA1 GLY 174 HA3 0.10 0.03 0.40 -0.51 4.01 4.02 3glyA1 TYR 175 H 0.30 0.78 0.26 -0.55 8.29 9.08 3glyA1 TYR 175 HA 0.04 0.28 0.72 -0.75 4.56 4.85 3glyA1 TYR 175 HB2 0.05 0.22 -0.04 -0.04 3.06 3.25 3glyA1 TYR 175 HB3 0.02 -0.18 -0.07 -0.04 2.98 2.71 3glyA1 TYR 175 HD2 0.00 -0.05 -0.53 -0.04 7.15 6.54 3glyA1 TYR 175 HE2 -0.02 0.14 -0.16 -0.04 6.85 6.78 3glyA1 ASP 176 H 0.10 0.20 0.25 -0.55 8.40 8.40 3glyA1 ASP 176 HA 0.05 0.12 0.50 -0.75 4.63 4.54 3glyA1 ASP 176 HB2 -0.05 -0.06 0.15 -0.04 2.71 2.71 3glyA1 ASP 176 HB3 0.03 0.22 0.13 -0.04 2.70 3.04 3glyA1 LEU 177 H -0.20 0.13 0.15 -0.55 8.37 7.91 3glyA1 LEU 177 HA -0.08 0.16 0.39 -0.75 4.35 4.07 3glyA1 LEU 177 HB2 -0.47 0.07 0.07 -0.04 1.64 1.27 3glyA1 LEU 177 HB3 -0.48 -0.01 0.10 -0.04 1.64 1.21 3glyA1 LEU 177 HG -1.59 0.05 -0.37 -0.04 1.64 -0.30 3glyA1 LEU 177 HD13 -1.27 0.02 -0.06 -0.04 0.93 -0.42 3glyA1 LEU 177 HD23 -1.02 -0.07 0.04 -0.04 0.89 -0.20 3glyA1 TRP 178 H -0.12 -0.04 -0.33 -0.55 7.97 6.94 3glyA1 TRP 178 HA 0.00 0.23 0.70 -0.75 4.62 4.79 3glyA1 TRP 178 HB2 -0.01 -0.08 -0.02 -0.04 3.23 3.08 3glyA1 TRP 178 HB3 -0.02 0.07 0.10 -0.04 3.23 3.34 3glyA1 TRP 178 HD1 -0.05 0.01 -0.04 -0.04 7.22 7.10 3glyA1 TRP 178 HE1 -0.02 -0.07 -0.03 -0.04 10.20 10.03 3glyA1 TRP 178 HE3 -0.08 0.12 -0.05 -0.04 7.59 7.54 3glyA1 TRP 178 HZ2 -0.23 -0.05 -0.09 -0.04 7.44 7.03 3glyA1 TRP 178 HZ3 -0.30 0.04 -0.07 -0.04 7.13 6.76 3glyA1 TRP 178 HH2 -0.45 0.04 -0.12 -0.04 7.19 6.62 3glyA1 GLU 179 H 0.14 0.37 -0.48 -0.55 8.60 8.08 3glyA1 GLU 179 HA 0.13 0.14 0.23 -0.75 4.29 4.03 3glyA1 GLU 179 HB2 -0.06 0.11 0.11 -0.04 2.09 2.20 3glyA1 GLU 179 HB3 -0.15 -0.00 0.15 -0.04 1.99 1.95 3glyA1 GLU 179 HG2 0.21 0.07 -0.14 -0.04 2.34 2.43 3glyA1 GLU 179 HG3 0.17 -0.00 -0.52 -0.04 2.34 1.95 3glyA1 GLU 180 H 0.18 -0.24 -0.09 -0.55 8.60 7.90 3glyA1 GLU 180 HA 0.07 0.33 1.03 -0.75 4.29 4.97 3glyA1 GLU 180 HB2 0.08 -0.12 -0.10 -0.04 2.09 1.91 3glyA1 GLU 180 HB3 0.05 0.04 -0.04 -0.04 1.99 2.00 3glyA1 GLU 180 HG2 -0.01 0.08 -0.16 -0.04 2.34 2.22 3glyA1 GLU 180 HG3 0.09 0.18 -0.54 -0.04 2.34 2.04 3glyA1 VAL 181 H 0.12 -0.18 0.12 -0.55 8.24 7.75 3glyA1 VAL 181 HA -0.02 0.26 0.91 -0.75 4.13 4.53 3glyA1 VAL 181 HB 0.01 -0.17 0.08 -0.04 2.12 2.00 3glyA1 VAL 181 HG13 -0.02 0.04 -0.30 -0.04 0.97 0.65 3glyA1 VAL 181 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.74 3glyA1 ASN 182 H -0.19 0.24 0.11 -0.55 8.53 8.14 3glyA1 ASN 182 HA -0.75 0.19 0.45 -0.75 4.76 3.89 3glyA1 ASN 182 HB2 -1.09 -0.01 -0.07 -0.04 2.88 1.67 3glyA1 ASN 182 HB3 -0.26 -0.00 0.17 -0.04 2.79 2.65 3glyA1 ASN 182 HD21 -0.12 0.02 -0.21 -0.04 7.03 6.68 3glyA1 ASN 182 HD22 -0.35 0.08 -0.17 -0.04 7.74 7.26 3glyA1 GLY 183 H -0.11 0.72 0.32 -0.55 8.43 8.81 3glyA1 GLY 183 HA2 0.00 0.05 0.47 -0.51 4.01 4.02 3glyA1 GLY 183 HA3 0.04 0.15 0.33 -0.51 4.01 4.03 3glyA1 SER 184 H 0.21 0.36 0.15 -0.55 8.46 8.63 3glyA1 SER 184 HA 0.28 0.19 0.75 -0.75 4.49 4.95 3glyA1 SER 184 HB2 0.28 0.04 -0.10 -0.04 3.95 4.13 3glyA1 SER 184 HB3 0.56 -0.08 0.06 -0.04 3.93 4.44 3glyA1 SER 185 H 0.25 0.25 0.10 -0.55 8.46 8.51 3glyA1 SER 185 HA 0.22 0.32 1.05 -0.75 4.49 5.32 3glyA1 SER 185 HB2 0.10 0.06 -0.12 -0.04 3.95 3.95 3glyA1 SER 185 HB3 0.09 -0.07 0.09 -0.04 3.93 4.00 3glyA1 PHE 186 H -0.05 0.73 0.27 -0.55 8.34 8.74 3glyA1 PHE 186 HA -1.31 0.11 0.34 -0.75 4.62 3.00 3glyA1 PHE 186 HB2 -0.66 0.26 0.13 -0.04 3.15 2.85 3glyA1 PHE 186 HB3 -0.26 -0.14 0.15 -0.04 3.06 2.77 3glyA1 PHE 186 HD2 -0.48 -0.04 -0.09 -0.04 7.28 6.62 3glyA1 PHE 186 HE2 -0.83 0.09 -0.08 -0.04 7.38 6.52 3glyA1 PHE 186 HZ -0.42 0.10 -0.14 -0.04 7.32 6.83 3glyA1 PHE 187 H 0.12 0.06 -0.08 -0.55 8.34 7.89 3glyA1 PHE 187 HA -0.25 0.14 0.37 -0.75 4.62 4.12 3glyA1 PHE 187 HB2 -0.06 0.10 0.08 -0.04 3.15 3.24 3glyA1 PHE 187 HB3 -0.14 -0.18 0.08 -0.04 3.06 2.78 3glyA1 PHE 187 HD2 -0.04 -0.01 -0.15 -0.04 7.28 7.03 3glyA1 PHE 187 HE2 0.02 0.04 -0.17 -0.04 7.38 7.23 3glyA1 PHE 187 HZ -0.16 0.05 -0.09 -0.04 7.32 7.08 3glyA1 THR 188 H 0.05 -0.00 -0.29 -0.55 8.28 7.50 3glyA1 THR 188 HA -0.08 -0.01 0.36 -0.75 4.39 3.90 3glyA1 THR 188 HB 0.08 0.14 0.12 -0.04 4.32 4.62 3glyA1 THR 188 HG23 0.13 0.03 -0.18 -0.04 1.22 1.16 3glyA1 ILE 189 H -0.19 0.48 -0.08 -0.55 8.25 7.92 3glyA1 ILE 189 HA 0.01 0.03 0.41 -0.75 4.18 3.88 3glyA1 ILE 189 HB -0.40 0.03 0.06 -0.04 1.89 1.53 3glyA1 ILE 189 HG12 0.15 0.02 0.03 -0.04 1.49 1.65 3glyA1 ILE 189 HG13 0.43 -0.01 -0.11 -0.04 1.21 1.48 3glyA1 ILE 189 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 3glyA1 ILE 189 HD13 0.51 0.02 -0.02 -0.04 0.88 1.34 3glyA1 ALA 190 H -0.60 0.66 -0.09 -0.55 8.40 7.82 3glyA1 ALA 190 HA -0.31 0.03 0.41 -0.75 4.34 3.72 3glyA1 ALA 190 HB3 -0.76 0.02 0.04 -0.04 1.41 0.67 3glyA1 VAL 191 H -0.48 0.58 -0.06 -0.55 8.24 7.73 3glyA1 VAL 191 HA -0.36 0.10 0.48 -0.75 4.13 3.60 3glyA1 VAL 191 HB -0.31 -0.04 0.01 -0.04 2.12 1.74 3glyA1 VAL 191 HG13 -0.69 0.02 -0.06 -0.04 0.97 0.20 3glyA1 VAL 191 HG23 -0.39 0.02 -0.01 -0.04 0.95 0.53 3glyA1 GLN 192 H -0.17 0.52 -0.24 -0.55 8.47 8.03 3glyA1 GLN 192 HA -0.05 -0.03 0.55 -0.75 4.36 4.08 3glyA1 GLN 192 HB2 0.01 0.11 0.17 -0.04 2.15 2.40 3glyA1 GLN 192 HB3 0.06 -0.05 0.01 -0.04 2.02 2.00 3glyA1 GLN 192 HG2 0.09 -0.08 0.05 -0.04 2.40 2.43 3glyA1 GLN 192 HG3 0.01 0.17 0.08 -0.04 2.39 2.60 3glyA1 GLN 192 HE21 0.27 0.01 -0.07 -0.04 6.97 7.14 3glyA1 GLN 192 HE22 0.23 0.28 0.00 -0.04 7.69 8.17 3glyA1 HIS 193 H -0.07 0.61 -0.07 -0.55 8.41 8.34 3glyA1 HIS 193 HA -0.14 -0.03 0.39 -0.75 4.63 4.10 3glyA1 HIS 193 HB2 -0.13 -0.02 0.03 -0.04 3.26 3.10 3glyA1 HIS 193 HB3 -0.16 0.13 0.14 -0.04 3.20 3.27 3glyA1 HIS 193 HD2 0.06 0.03 -0.07 -0.04 6.97 6.95 3glyA1 HIS 193 HE1 0.08 -0.03 -0.10 -0.04 7.75 7.66 3glyA1 ARG 194 H -0.34 0.49 -0.14 -0.55 8.46 7.92 3glyA1 ARG 194 HA -1.13 -0.01 0.36 -0.75 4.34 2.80 3glyA1 ARG 194 HB2 -1.15 0.06 0.12 -0.04 1.90 0.89 3glyA1 ARG 194 HB3 -0.58 0.06 0.13 -0.04 1.80 1.38 3glyA1 ARG 194 HG2 -0.67 -0.06 -0.34 -0.04 1.67 0.56 3glyA1 ARG 194 HG3 -2.33 -0.07 -0.01 -0.04 1.67 -0.78 3glyA1 ARG 194 HD2 -0.73 0.11 0.06 -0.04 3.22 2.62 3glyA1 ARG 194 HD3 -0.43 -0.03 -0.02 -0.04 3.22 2.71 3glyA1 ALA 195 H -0.25 0.58 -0.17 -0.55 8.40 8.02 3glyA1 ALA 195 HA -0.11 -0.01 0.41 -0.75 4.34 3.87 3glyA1 ALA 195 HB3 -0.04 0.03 0.15 -0.04 1.41 1.50 3glyA1 LEU 196 H -0.11 0.62 -0.14 -0.55 8.37 8.19 3glyA1 LEU 196 HA 0.01 -0.06 0.57 -0.75 4.35 4.12 3glyA1 LEU 196 HB2 -0.09 0.16 0.19 -0.04 1.64 1.86 3glyA1 LEU 196 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 3glyA1 LEU 196 HG 0.02 0.15 0.00 -0.04 1.64 1.77 3glyA1 LEU 196 HD13 0.04 0.01 -0.08 -0.04 0.93 0.85 3glyA1 LEU 196 HD23 0.15 -0.05 -0.00 -0.04 0.89 0.95 3glyA1 VAL 197 H -0.17 0.55 -0.04 -0.55 8.24 8.04 3glyA1 VAL 197 HA -0.01 -0.02 0.41 -0.75 4.13 3.76 3glyA1 VAL 197 HB 0.11 0.14 0.14 -0.04 2.12 2.47 3glyA1 VAL 197 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.96 3glyA1 VAL 197 HG23 -0.23 0.08 0.03 -0.04 0.95 0.79 3glyA1 GLU 198 H 0.01 0.63 -0.02 -0.55 8.60 8.67 3glyA1 GLU 198 HA 0.11 0.04 0.64 -0.75 4.29 4.33 3glyA1 GLU 198 HB2 0.13 -0.06 0.13 -0.04 2.09 2.25 3glyA1 GLU 198 HB3 0.19 0.10 0.16 -0.04 1.99 2.39 3glyA1 GLU 198 HG2 -0.04 0.10 0.05 -0.04 2.34 2.42 3glyA1 GLU 198 HG3 0.03 -0.07 -0.09 -0.04 2.34 2.17 3glyA1 GLY 199 H 0.04 0.47 -0.41 -0.55 8.43 7.99 3glyA1 GLY 199 HA2 0.21 -0.01 0.29 -0.51 4.01 4.00 3glyA1 GLY 199 HA3 0.15 0.07 0.30 -0.51 4.01 4.01 3glyA1 SER 200 H 0.01 0.53 -0.23 -0.55 8.46 8.23 3glyA1 SER 200 HA -0.10 -0.08 0.41 -0.75 4.49 3.96 3glyA1 SER 200 HB2 -0.08 -0.04 0.09 -0.04 3.95 3.88 3glyA1 SER 200 HB3 -0.03 0.21 0.16 -0.04 3.93 4.22 3glyA1 ALA 201 H 0.03 0.47 -0.17 -0.55 8.40 8.18 3glyA1 ALA 201 HA -0.04 0.03 0.46 -0.75 4.34 4.03 3glyA1 ALA 201 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 3glyA1 PHE 202 H 0.17 0.56 -0.20 -0.55 8.34 8.32 3glyA1 PHE 202 HA -0.06 0.04 0.44 -0.75 4.62 4.28 3glyA1 PHE 202 HB2 0.05 0.08 0.09 -0.04 3.15 3.33 3glyA1 PHE 202 HB3 0.06 0.05 0.10 -0.04 3.06 3.22 3glyA1 PHE 202 HD2 0.18 0.02 -0.09 -0.04 7.28 7.34 3glyA1 PHE 202 HE2 0.22 0.01 -0.27 -0.04 7.38 7.31 3glyA1 PHE 202 HZ 0.16 -0.02 -0.01 -0.04 7.32 7.41 3glyA1 ALA 203 H -0.14 0.65 -0.23 -0.55 8.40 8.13 3glyA1 ALA 203 HA -1.56 -0.00 0.22 -0.75 4.34 2.25 3glyA1 ALA 203 HB3 -0.50 0.01 -0.10 -0.04 1.41 0.78 3glyA1 THR 204 H -0.26 0.48 -0.26 -0.55 8.28 7.69 3glyA1 THR 204 HA -0.25 0.20 0.41 -0.75 4.39 4.00 3glyA1 THR 204 HB -0.14 0.13 0.09 -0.04 4.32 4.36 3glyA1 THR 204 HG23 -0.11 -0.02 -0.10 -0.04 1.22 0.95 3glyA1 ALA 205 H -0.26 0.50 -0.27 -0.55 8.40 7.82 3glyA1 ALA 205 HA -0.17 0.01 0.50 -0.75 4.34 3.93 3glyA1 ALA 205 HB3 -0.17 0.02 0.08 -0.04 1.41 1.29 3glyA1 VAL 206 H -0.60 0.40 -0.29 -0.55 8.24 7.20 3glyA1 VAL 206 HA -0.29 0.08 0.65 -0.75 4.13 3.82 3glyA1 VAL 206 HB -0.32 -0.07 0.10 -0.04 2.12 1.79 3glyA1 VAL 206 HG13 -0.83 0.04 -0.13 -0.04 0.97 0.01 3glyA1 VAL 206 HG23 -1.02 0.01 -0.07 -0.04 0.95 -0.17 3glyA1 GLY 207 H -0.30 0.39 -0.51 -0.55 8.43 7.47 3glyA1 GLY 207 HA2 -0.16 0.04 0.30 -0.51 4.01 3.68 3glyA1 GLY 207 HA3 -0.14 0.02 0.53 -0.51 4.01 3.90 3glyA1 SER 208 H -0.40 0.59 0.06 -0.55 8.46 8.16 3glyA1 SER 208 HA -0.10 0.11 0.71 -0.75 4.49 4.46 3glyA1 SER 208 HB2 -0.15 0.10 -0.28 -0.04 3.95 3.59 3glyA1 SER 208 HB3 -0.76 0.05 -0.05 -0.04 3.93 3.13 3glyA1 SER 209 H -0.03 0.28 0.15 -0.55 8.46 8.31 3glyA1 SER 209 HA -0.22 0.12 0.46 -0.75 4.49 4.09 3glyA1 SER 209 HB2 -0.11 -0.12 -0.02 -0.04 3.95 3.65 3glyA1 SER 209 HB3 -0.09 0.20 -0.14 -0.04 3.93 3.85 3glyA1 CYS 210 H -0.26 0.24 0.01 -0.55 8.50 7.95 3glyA1 CYS 210 HA -1.33 0.15 0.73 -0.75 4.58 3.39 3glyA1 CYS 210 HB2 -0.14 0.13 -0.20 -0.04 2.97 2.72 3glyA1 CYS 210 HB3 -0.31 0.02 0.12 -0.04 2.97 2.76 3glyA1 SER 211 H -0.41 0.27 -0.01 -0.55 8.46 7.76 3glyA1 SER 211 HA -0.10 0.10 0.40 -0.75 4.49 4.14 3glyA1 SER 211 HB2 0.05 0.06 0.08 -0.04 3.95 4.09 3glyA1 SER 211 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 3glyA1 TRP 212 H 0.00 0.11 -0.19 -0.55 7.97 7.34 3glyA1 TRP 212 HA 0.05 0.08 0.36 -0.75 4.62 4.35 3glyA1 TRP 212 HB2 0.04 0.09 -0.13 -0.04 3.23 3.18 3glyA1 TRP 212 HB3 0.02 0.10 -0.15 -0.04 3.23 3.16 3glyA1 TRP 212 HD1 0.05 0.09 -0.29 -0.04 7.22 7.03 3glyA1 TRP 212 HE1 0.03 0.01 -0.35 -0.04 10.20 9.85 3glyA1 TRP 212 HE3 0.02 0.03 0.03 -0.04 7.59 7.63 3glyA1 TRP 212 HZ2 -0.01 0.10 0.06 -0.04 7.44 7.55 3glyA1 TRP 212 HZ3 0.04 0.05 -0.00 -0.04 7.13 7.18 3glyA1 TRP 212 HH2 0.07 0.09 0.04 -0.04 7.19 7.34 3glyA1 CYS 213 H -0.66 0.12 -0.41 -0.55 8.50 7.01 3glyA1 CYS 213 HA -0.01 0.06 0.49 -0.75 4.58 4.37 3glyA1 CYS 213 HB2 -0.24 0.12 0.18 -0.04 2.97 2.99 3glyA1 CYS 213 HB3 -0.09 0.22 0.06 -0.04 2.97 3.12 3glyA1 ASP 214 H -0.13 0.40 -0.07 -0.55 8.40 8.04 3glyA1 ASP 214 HA -0.03 0.04 0.36 -0.75 4.63 4.25 3glyA1 ASP 214 HB2 -0.04 0.14 0.20 -0.04 2.71 2.96 3glyA1 ASP 214 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.64 3glyA1 SER 215 H 0.05 0.39 -0.03 -0.55 8.46 8.32 3glyA1 SER 215 HA 0.05 0.09 0.51 -0.75 4.49 4.38 3glyA1 SER 215 HB2 0.10 -0.01 -0.01 -0.04 3.95 3.99 3glyA1 SER 215 HB3 0.08 -0.02 0.06 -0.04 3.93 4.01 3glyA1 GLN 216 H 0.10 0.35 -0.26 -0.55 8.47 8.12 3glyA1 GLN 216 HA 0.10 0.11 0.64 -0.75 4.36 4.45 3glyA1 GLN 216 HB2 0.13 0.08 0.08 -0.04 2.15 2.39 3glyA1 GLN 216 HB3 0.07 -0.04 0.04 -0.04 2.02 2.05 3glyA1 GLN 216 HG2 0.24 0.03 0.03 -0.04 2.40 2.66 3glyA1 GLN 216 HG3 0.36 0.09 0.11 -0.04 2.39 2.90 3glyA1 GLN 216 HE21 0.20 0.02 -0.28 -0.04 6.97 6.87 3glyA1 GLN 216 HE22 0.18 -0.09 -0.31 -0.04 7.69 7.42 3glyA1 ALA 217 H 0.00 0.61 -0.04 -0.55 8.40 8.42 3glyA1 ALA 217 HA -0.02 -0.03 0.48 -0.75 4.34 4.01 3glyA1 ALA 217 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3glyA1 PRO 218 HA 0.06 0.08 0.41 -0.51 4.44 4.48 3glyA1 PRO 218 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 3glyA1 PRO 218 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 3glyA1 PRO 218 HG2 0.04 0.07 0.07 -0.04 2.03 2.17 3glyA1 PRO 218 HG3 0.05 0.01 0.06 -0.04 2.03 2.10 3glyA1 PRO 218 HD2 0.03 0.24 -0.31 -0.04 3.68 3.60 3glyA1 PRO 218 HD3 0.03 0.13 0.08 -0.04 3.65 3.85 3glyA1 GLN 219 H -0.04 0.32 -0.51 -0.55 8.47 7.69 3glyA1 GLN 219 HA 0.02 0.02 0.49 -0.75 4.36 4.14 3glyA1 GLN 219 HB2 0.03 0.13 0.10 -0.04 2.15 2.37 3glyA1 GLN 219 HB3 0.21 0.03 0.08 -0.04 2.02 2.30 3glyA1 GLN 219 HG2 0.09 0.13 0.04 -0.04 2.40 2.61 3glyA1 GLN 219 HG3 0.19 -0.01 0.00 -0.04 2.39 2.52 3glyA1 GLN 219 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 3glyA1 GLN 219 HE22 0.07 0.06 -0.02 -0.04 7.69 7.76 3glyA1 ILE 220 H -0.40 0.54 0.02 -0.55 8.25 7.86 3glyA1 ILE 220 HA -0.73 0.03 0.53 -0.75 4.18 3.26 3glyA1 ILE 220 HB -0.20 0.11 0.15 -0.04 1.89 1.91 3glyA1 ILE 220 HG12 -1.91 -0.04 -0.02 -0.04 1.49 -0.52 3glyA1 ILE 220 HG13 -1.24 0.21 0.03 -0.04 1.21 0.18 3glyA1 ILE 220 HG23 -0.12 -0.04 -0.04 -0.04 0.93 0.69 3glyA1 ILE 220 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 3glyA1 LEU 221 H -0.11 0.55 -0.12 -0.55 8.37 8.14 3glyA1 LEU 221 HA -0.26 0.03 0.34 -0.75 4.35 3.70 3glyA1 LEU 221 HB2 -0.54 0.03 0.02 -0.04 1.64 1.12 3glyA1 LEU 221 HB3 -0.08 0.12 0.07 -0.04 1.64 1.71 3glyA1 LEU 221 HG -0.05 -0.06 -0.30 -0.04 1.64 1.19 3glyA1 LEU 221 HD13 -0.24 -0.02 -0.09 -0.04 0.93 0.53 3glyA1 LEU 221 HD23 -0.01 0.08 -0.45 -0.04 0.89 0.48 3glyA1 CYS 222 H -0.01 0.49 -0.17 -0.55 8.50 8.27 3glyA1 CYS 222 HA 0.07 0.01 0.36 -0.75 4.58 4.26 3glyA1 CYS 222 HB2 0.06 0.20 0.19 -0.04 2.97 3.38 3glyA1 CYS 222 HB3 0.12 0.05 0.10 -0.04 2.97 3.19 3glyA1 TYR 223 H 0.18 0.55 -0.21 -0.55 8.29 8.26 3glyA1 TYR 223 HA 0.16 -0.01 0.47 -0.75 4.56 4.42 3glyA1 TYR 223 HB2 0.30 0.02 0.08 -0.04 3.06 3.42 3glyA1 TYR 223 HB3 0.15 0.12 0.12 -0.04 2.98 3.33 3glyA1 TYR 223 HD2 0.30 0.02 -0.02 -0.04 7.15 7.41 3glyA1 TYR 223 HE2 0.11 -0.02 -0.08 -0.04 6.85 6.82 3glyA1 LEU 224 H 0.10 0.63 -0.20 -0.55 8.37 8.36 3glyA1 LEU 224 HA 0.24 -0.09 0.38 -0.75 4.35 4.12 3glyA1 LEU 224 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 3glyA1 LEU 224 HB3 0.10 0.23 0.10 -0.04 1.64 2.04 3glyA1 LEU 224 HG 0.13 -0.08 -0.06 -0.04 1.64 1.59 3glyA1 LEU 224 HD13 -0.57 -0.04 -0.09 -0.04 0.93 0.19 3glyA1 LEU 224 HD23 0.04 0.05 -0.06 -0.04 0.89 0.88 3glyA1 GLN 225 H 0.21 0.44 -0.43 -0.55 8.47 8.15 3glyA1 GLN 225 HA 0.41 -0.03 0.40 -0.75 4.36 4.39 3glyA1 GLN 225 HB2 0.17 0.12 0.09 -0.04 2.15 2.49 3glyA1 GLN 225 HB3 0.17 -0.12 0.09 -0.04 2.02 2.12 3glyA1 GLN 225 HG2 0.13 0.30 0.15 -0.04 2.40 2.94 3glyA1 GLN 225 HG3 0.09 -0.09 0.04 -0.04 2.39 2.38 3glyA1 GLN 225 HE21 0.13 0.55 0.16 -0.04 6.97 7.77 3glyA1 GLN 225 HE22 0.09 0.43 0.06 -0.04 7.69 8.23 3glyA1 SER 226 H 0.20 0.48 -0.29 -0.55 8.46 8.30 3glyA1 SER 226 HA 0.19 0.04 0.32 -0.75 4.49 4.29 3glyA1 SER 226 HB2 0.02 0.27 0.07 -0.04 3.95 4.27 3glyA1 SER 226 HB3 0.15 -0.09 -0.02 -0.04 3.93 3.93 3glyA1 PHE 227 H 0.43 0.46 -0.39 -0.55 8.34 8.29 3glyA1 PHE 227 HA -0.13 0.05 0.55 -0.75 4.62 4.33 3glyA1 PHE 227 HB2 0.04 0.11 0.07 -0.04 3.15 3.33 3glyA1 PHE 227 HB3 -0.15 0.02 0.14 -0.04 3.06 3.02 3glyA1 PHE 227 HD2 -0.15 0.22 -0.07 -0.04 7.28 7.25 3glyA1 PHE 227 HE2 -0.34 0.02 -0.28 -0.04 7.38 6.74 3glyA1 PHE 227 HZ 0.12 -0.06 -0.36 -0.04 7.32 6.98 3glyA1 TRP 228 H 0.50 0.46 -0.17 -0.55 7.97 8.21 3glyA1 TRP 228 HA 0.07 0.00 0.55 -0.75 4.62 4.49 3glyA1 TRP 228 HB2 0.39 -0.01 0.04 -0.04 3.23 3.61 3glyA1 TRP 228 HB3 0.18 0.22 0.14 -0.04 3.23 3.73 3glyA1 TRP 228 HD1 0.05 0.10 -0.13 -0.04 7.22 7.20 3glyA1 TRP 228 HE1 0.03 0.05 -0.09 -0.04 10.20 10.16 3glyA1 TRP 228 HE3 0.17 0.07 -0.29 -0.04 7.59 7.50 3glyA1 TRP 228 HZ2 0.05 0.13 -0.25 -0.04 7.44 7.33 3glyA1 TRP 228 HZ3 0.11 0.07 -0.24 -0.04 7.13 7.03 3glyA1 TRP 228 HH2 0.09 0.12 -0.28 -0.04 7.19 7.08 3glyA1 THR 229 H -0.85 0.51 0.40 -0.55 8.28 7.80 3glyA1 THR 229 HA -0.32 0.30 0.63 -0.75 4.39 4.25 3glyA1 THR 229 HB -0.43 0.04 0.09 -0.04 4.32 3.98 3glyA1 THR 229 HG23 -0.55 0.05 0.00 -0.04 1.22 0.68 3glyA1 GLY 230 H -2.35 0.04 -0.03 -0.55 8.43 5.54 3glyA1 GLY 230 HA2 -0.24 0.02 0.23 -0.51 4.01 3.50 3glyA1 GLY 230 HA3 -0.29 0.24 0.76 -0.51 4.01 4.22 3glyA1 SER 231 H -1.02 -0.11 -0.01 -0.55 8.46 6.77 3glyA1 SER 231 HA -0.10 0.22 0.84 -0.75 4.49 4.70 3glyA1 SER 231 HB2 -0.27 -0.01 -0.06 -0.04 3.95 3.56 3glyA1 SER 231 HB3 0.19 0.02 -0.20 -0.04 3.93 3.90 3glyA1 TYR 232 H -0.96 0.04 0.22 -0.55 8.29 7.04 3glyA1 TYR 232 HA 0.18 0.12 0.38 -0.75 4.56 4.48 3glyA1 TYR 232 HB2 0.00 -0.04 0.15 -0.04 3.06 3.13 3glyA1 TYR 232 HB3 -0.02 0.23 -0.12 -0.04 2.98 3.03 3glyA1 TYR 232 HD2 -0.10 0.09 -0.32 -0.04 7.15 6.77 3glyA1 TYR 232 HE2 -0.09 0.01 -0.22 -0.04 6.85 6.50 3glyA1 ILE 233 H 0.24 0.15 0.12 -0.55 8.25 8.21 3glyA1 ILE 233 HA 0.03 0.22 0.72 -0.75 4.18 4.40 3glyA1 ILE 233 HB -0.27 -0.09 0.08 -0.04 1.89 1.56 3glyA1 ILE 233 HG12 0.25 0.06 -0.17 -0.04 1.49 1.59 3glyA1 ILE 233 HG13 0.41 -0.14 -0.17 -0.04 1.21 1.28 3glyA1 ILE 233 HG23 -1.25 0.05 -0.17 -0.04 0.93 -0.49 3glyA1 ILE 233 HD13 -0.08 0.00 -0.12 -0.04 0.88 0.64 3glyA1 LEU 234 H -0.12 0.94 0.35 -0.55 8.37 8.99 3glyA1 LEU 234 HA -0.02 0.03 0.52 -0.75 4.35 4.13 3glyA1 LEU 234 HB2 -0.27 0.10 0.15 -0.04 1.64 1.57 3glyA1 LEU 234 HB3 -0.30 -0.03 0.11 -0.04 1.64 1.38 3glyA1 LEU 234 HG -0.18 -0.11 -0.00 -0.04 1.64 1.30 3glyA1 LEU 234 HD13 -0.10 0.01 0.04 -0.04 0.93 0.83 3glyA1 LEU 234 HD23 -0.63 -0.01 -0.06 -0.04 0.89 0.14 3glyA1 ALA 235 H 0.03 0.28 0.34 -0.55 8.40 8.50 3glyA1 ALA 235 HA 0.03 0.03 0.56 -0.75 4.34 4.21 3glyA1 ALA 235 HB3 0.05 -0.03 0.06 -0.04 1.41 1.44 3glyA1 ASN 236 H -0.01 0.25 0.05 -0.55 8.53 8.27 3glyA1 ASN 236 HA 0.20 0.26 0.86 -0.75 4.76 5.32 3glyA1 ASN 236 HB2 0.02 -0.07 -0.20 -0.04 2.88 2.59 3glyA1 ASN 236 HB3 0.09 0.21 -0.06 -0.04 2.79 2.98 3glyA1 ASN 236 HD21 0.01 -0.10 -0.13 -0.04 7.03 6.76 3glyA1 ASN 236 HD22 -0.02 0.00 -0.15 -0.04 7.74 7.53 3glyA1 PHE 237 H 0.25 0.63 0.30 -0.55 8.34 8.97 3glyA1 PHE 237 HA 0.01 0.14 0.69 -0.75 4.62 4.71 3glyA1 PHE 237 HB2 0.06 -0.02 0.12 -0.04 3.15 3.28 3glyA1 PHE 237 HB3 0.01 0.02 0.07 -0.04 3.06 3.11 3glyA1 PHE 237 HD2 -0.17 -0.04 -0.02 -0.04 7.28 7.01 3glyA1 PHE 237 HE2 -0.78 0.03 -0.12 -0.04 7.38 6.47 3glyA1 PHE 237 HZ -0.30 0.32 -0.21 -0.04 7.32 7.10 3glyA1 ASP 238 H 0.18 0.19 0.15 -0.55 8.40 8.37 3glyA1 ASP 238 HA 0.06 0.06 0.30 -0.75 4.63 4.30 3glyA1 ASP 238 HB2 0.05 0.15 0.30 -0.04 2.71 3.17 3glyA1 ASP 238 HB3 0.02 0.03 0.24 -0.04 2.70 2.95 3glyA1 SER 239 H 0.05 0.17 -0.08 -0.55 8.46 8.05 3glyA1 SER 239 HA 0.00 0.23 0.91 -0.75 4.49 4.88 3glyA1 SER 239 HB2 -0.01 0.03 -0.29 -0.04 3.95 3.64 3glyA1 SER 239 HB3 -0.01 0.14 -0.13 -0.04 3.93 3.90 3glyA1 SER 240 H -0.01 0.11 0.12 -0.55 8.46 8.14 3glyA1 SER 240 HA 0.01 0.22 0.63 -0.75 4.49 4.59 3glyA1 SER 240 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 3glyA1 SER 240 HB3 0.00 0.03 0.02 -0.04 3.93 3.95 3glyA1 ARG 241 H -0.02 -0.09 -0.14 -0.55 8.46 7.65 3glyA1 ARG 241 HA -0.01 0.16 0.52 -0.75 4.34 4.26 3glyA1 ARG 241 HB2 -0.06 -0.01 -0.03 -0.04 1.90 1.76 3glyA1 ARG 241 HB3 -0.03 -0.11 0.13 -0.04 1.80 1.74 3glyA1 ARG 241 HG2 -0.02 0.10 -0.01 -0.04 1.67 1.71 3glyA1 ARG 241 HG3 -0.05 -0.07 0.02 -0.04 1.67 1.53 3glyA1 ARG 241 HD2 -0.23 -0.02 -0.04 -0.04 3.22 2.89 3glyA1 ARG 241 HD3 -0.29 -0.05 -0.02 -0.04 3.22 2.83 3glyA1 SER 242 H -0.02 0.08 0.16 -0.55 8.46 8.14 3glyA1 SER 242 HA 0.01 0.20 0.39 -0.75 4.49 4.34 3glyA1 SER 242 HB2 -0.07 0.08 0.02 -0.04 3.95 3.94 3glyA1 SER 242 HB3 -0.05 0.08 0.12 -0.04 3.93 4.03 3glyA1 GLY 243 H -0.01 -0.02 -0.12 -0.55 8.43 7.73 3glyA1 GLY 243 HA2 0.02 -0.09 0.22 -0.51 4.01 3.64 3glyA1 GLY 243 HA3 0.10 0.26 0.56 -0.51 4.01 4.43 3glyA1 LYS 244 H -0.08 0.04 -0.13 -0.55 8.42 7.69 3glyA1 LYS 244 HA -0.10 0.15 0.59 -0.75 4.32 4.21 3glyA1 LYS 244 HB2 -0.24 -0.08 0.15 -0.04 1.87 1.66 3glyA1 LYS 244 HB3 -0.23 0.07 0.03 -0.04 1.79 1.62 3glyA1 LYS 244 HG2 -0.68 0.02 -0.14 -0.04 1.46 0.62 3glyA1 LYS 244 HG3 -0.94 -0.01 -0.16 -0.04 1.46 0.31 3glyA1 LYS 244 HD2 -0.33 -0.08 -0.01 -0.04 1.69 1.22 3glyA1 LYS 244 HD3 -0.35 0.24 -0.08 -0.04 1.68 1.44 3glyA1 LYS 244 HE2 -0.87 -0.01 -0.11 -0.04 2.99 1.96 3glyA1 LYS 244 HE3 -0.58 -0.01 -0.09 -0.04 2.99 2.28 3glyA1 ASP 245 H 0.05 0.33 0.22 -0.55 8.40 8.45 3glyA1 ASP 245 HA 0.22 0.33 0.76 -0.75 4.63 5.19 3glyA1 ASP 245 HB2 0.11 0.07 -0.41 -0.04 2.71 2.43 3glyA1 ASP 245 HB3 0.13 -0.03 0.05 -0.04 2.70 2.81 3glyA1 THR 246 H 0.24 0.85 0.34 -0.55 8.28 9.17 3glyA1 THR 246 HA 0.11 0.08 0.48 -0.75 4.39 4.31 3glyA1 THR 246 HB 0.06 0.00 0.16 -0.04 4.32 4.49 3glyA1 THR 246 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 3glyA1 ASN 247 H 0.30 0.08 -0.54 -0.55 8.53 7.82 3glyA1 ASN 247 HA -0.16 0.04 0.35 -0.75 4.76 4.24 3glyA1 ASN 247 HB2 -0.17 -0.04 0.06 -0.04 2.88 2.69 3glyA1 ASN 247 HB3 0.14 0.02 0.02 -0.04 2.79 2.93 3glyA1 ASN 247 HD21 0.02 0.05 0.06 -0.04 7.03 7.12 3glyA1 ASN 247 HD22 -0.06 -0.04 0.00 -0.04 7.74 7.60 3glyA1 THR 248 H 0.11 0.52 -0.17 -0.55 8.28 8.19 3glyA1 THR 248 HA 0.29 0.04 0.46 -0.75 4.39 4.43 3glyA1 THR 248 HB -0.39 0.03 0.03 -0.04 4.32 3.96 3glyA1 THR 248 HG23 -0.20 0.04 -0.05 -0.04 1.22 0.97 3glyA1 LEU 249 H 0.11 0.17 -0.23 -0.55 8.37 7.86 3glyA1 LEU 249 HA 0.10 0.11 0.44 -0.75 4.35 4.25 3glyA1 LEU 249 HB2 0.06 0.00 0.21 -0.04 1.64 1.87 3glyA1 LEU 249 HB3 0.03 0.03 -0.06 -0.04 1.64 1.60 3glyA1 LEU 249 HG 0.04 0.06 0.00 -0.04 1.64 1.70 3glyA1 LEU 249 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3glyA1 LEU 249 HD23 -0.18 0.00 -0.06 -0.04 0.89 0.60 3glyA1 LEU 250 H 0.17 0.54 -0.02 -0.55 8.37 8.50 3glyA1 LEU 250 HA 0.23 0.04 0.40 -0.75 4.35 4.27 3glyA1 LEU 250 HB2 0.16 0.04 0.13 -0.04 1.64 1.94 3glyA1 LEU 250 HB3 0.45 -0.01 -0.01 -0.04 1.64 2.03 3glyA1 LEU 250 HG 0.12 0.09 -0.01 -0.04 1.64 1.80 3glyA1 LEU 250 HD13 -0.05 -0.05 -0.13 -0.04 0.93 0.66 3glyA1 LEU 250 HD23 0.28 0.02 -0.04 -0.04 0.89 1.10 3glyA1 GLY 251 H 0.40 0.46 -0.26 -0.55 8.43 8.48 3glyA1 GLY 251 HA2 0.04 -0.02 0.31 -0.51 4.01 3.84 3glyA1 GLY 251 HA3 0.23 0.02 0.18 -0.51 4.01 3.94 3glyA1 SER 252 H 0.25 0.29 -0.33 -0.55 8.46 8.12 3glyA1 SER 252 HA 0.22 0.17 0.53 -0.75 4.49 4.65 3glyA1 SER 252 HB2 0.22 0.02 0.11 -0.04 3.95 4.26 3glyA1 SER 252 HB3 0.14 0.02 0.16 -0.04 3.93 4.20 3glyA1 ILE 253 H 0.08 0.52 0.01 -0.55 8.25 8.31 3glyA1 ILE 253 HA 0.05 0.07 0.49 -0.75 4.18 4.03 3glyA1 ILE 253 HB -0.10 0.01 -0.02 -0.04 1.89 1.74 3glyA1 ILE 253 HG12 -0.02 0.09 0.10 -0.04 1.49 1.61 3glyA1 ILE 253 HG13 -0.58 0.06 -0.08 -0.04 1.21 0.57 3glyA1 ILE 253 HG23 -0.03 0.02 -0.04 -0.04 0.93 0.84 3glyA1 ILE 253 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.75 3glyA1 HIS 254 H 0.03 0.62 -0.12 -0.55 8.41 8.39 3glyA1 HIS 254 HA 0.12 0.11 0.61 -0.75 4.63 4.73 3glyA1 HIS 254 HB2 0.06 0.04 -0.00 -0.04 3.26 3.31 3glyA1 HIS 254 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 3glyA1 HIS 254 HD2 0.42 -0.03 -0.01 -0.04 6.97 7.30 3glyA1 HIS 254 HE1 0.22 0.01 -0.07 -0.04 7.75 7.87 3glyA1 THR 255 H 0.14 0.24 -0.71 -0.55 8.28 7.40 3glyA1 THR 255 HA -0.06 0.16 0.77 -0.75 4.39 4.50 3glyA1 THR 255 HB -0.07 -0.11 0.13 -0.04 4.32 4.24 3glyA1 THR 255 HG23 -0.25 -0.01 -0.23 -0.04 1.22 0.69 3glyA1 PHE 256 H 0.31 0.23 -0.31 -0.55 8.34 8.02 3glyA1 PHE 256 HA 0.17 -0.06 0.47 -0.75 4.62 4.45 3glyA1 PHE 256 HB2 0.06 -0.03 0.11 -0.04 3.15 3.25 3glyA1 PHE 256 HB3 0.06 0.20 0.18 -0.04 3.06 3.46 3glyA1 PHE 256 HD2 0.02 -0.01 -0.05 -0.04 7.28 7.20 3glyA1 PHE 256 HE2 -0.05 0.03 -0.08 -0.04 7.38 7.24 3glyA1 PHE 256 HZ -0.30 0.03 -0.05 -0.04 7.32 6.95 3glyA1 ASP 257 H -0.02 0.14 0.20 -0.55 8.40 8.17 3glyA1 ASP 257 HA -0.33 0.30 0.81 -0.75 4.63 4.66 3glyA1 ASP 257 HB2 -0.82 0.17 0.03 -0.04 2.71 2.05 3glyA1 ASP 257 HB3 -0.39 -0.04 0.23 -0.04 2.70 2.45 3glyA1 PRO 258 HA -0.20 0.12 0.41 -0.51 4.44 4.26 3glyA1 PRO 258 HB2 0.00 0.03 -0.02 -0.04 2.28 2.26 3glyA1 PRO 258 HB3 -0.39 0.05 0.05 -0.04 2.02 1.70 3glyA1 PRO 258 HG2 -0.15 -0.14 -0.02 -0.04 2.03 1.68 3glyA1 PRO 258 HG3 -0.20 0.40 -0.01 -0.04 2.03 2.17 3glyA1 PRO 258 HD2 -0.32 -0.01 0.12 -0.04 3.68 3.42 3glyA1 PRO 258 HD3 -0.73 0.27 0.01 -0.04 3.65 3.16 3glyA1 GLU 259 H -0.20 -0.09 -0.50 -0.55 8.60 7.26 3glyA1 GLU 259 HA -0.00 0.28 0.78 -0.75 4.29 4.60 3glyA1 GLU 259 HB2 -0.16 -0.18 -0.02 -0.04 2.09 1.69 3glyA1 GLU 259 HB3 -0.08 0.01 0.07 -0.04 1.99 1.96 3glyA1 GLU 259 HG2 -0.08 -0.02 -0.08 -0.04 2.34 2.12 3glyA1 GLU 259 HG3 -0.08 -0.07 -0.00 -0.04 2.34 2.15 3glyA1 ALA 260 H -0.12 0.36 -0.12 -0.55 8.40 7.97 3glyA1 ALA 260 HA -0.08 -0.05 0.49 -0.75 4.34 3.94 3glyA1 ALA 260 HB3 -0.09 -0.01 0.14 -0.04 1.41 1.41 3glyA1 GLY 261 H -0.01 -0.01 0.09 -0.55 8.43 7.95 3glyA1 GLY 261 HA2 0.06 0.28 0.58 -0.51 4.01 4.42 3glyA1 GLY 261 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 3glyA1 CYS 262 H 0.07 0.19 -0.02 -0.55 8.50 8.19 3glyA1 CYS 262 HA 0.06 0.09 0.33 -0.75 4.58 4.30 3glyA1 CYS 262 HB2 0.12 -0.03 0.08 -0.04 2.97 3.10 3glyA1 CYS 262 HB3 0.13 0.12 -0.42 -0.04 2.97 2.76 3glyA1 ASP 263 H 0.02 0.45 -0.35 -0.55 8.40 7.97 3glyA1 ASP 263 HA -0.04 0.06 0.45 -0.75 4.63 4.34 3glyA1 ASP 263 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 3glyA1 ASP 263 HB3 -0.04 -0.02 0.00 -0.04 2.70 2.60 3glyA1 ASP 264 H -0.13 0.23 0.24 -0.55 8.40 8.20 3glyA1 ASP 264 HA -0.37 0.03 0.50 -0.75 4.63 4.03 3glyA1 ASP 264 HB2 -0.22 0.04 0.15 -0.04 2.71 2.64 3glyA1 ASP 264 HB3 -0.44 0.12 -0.03 -0.04 2.70 2.30 3glyA1 SER 265 H -0.15 0.05 -0.04 -0.55 8.46 7.77 3glyA1 SER 265 HA -0.18 0.13 0.37 -0.75 4.49 4.06 3glyA1 SER 265 HB2 -0.03 0.12 0.03 -0.04 3.95 4.03 3glyA1 SER 265 HB3 -0.06 -0.06 0.12 -0.04 3.93 3.88 3glyA1 THR 266 H -0.04 -0.06 -0.45 -0.55 8.28 7.17 3glyA1 THR 266 HA 0.23 0.28 0.78 -0.75 4.39 4.94 3glyA1 THR 266 HB 0.35 0.09 0.08 -0.04 4.32 4.80 3glyA1 THR 266 HG23 0.16 0.00 -0.12 -0.04 1.22 1.22 3glyA1 PHE 267 H -0.26 0.11 -0.45 -0.55 8.34 7.19 3glyA1 PHE 267 HA 0.03 -0.12 0.25 -0.75 4.62 4.03 3glyA1 PHE 267 HB2 0.28 0.19 -0.21 -0.04 3.15 3.37 3glyA1 PHE 267 HB3 0.21 -0.08 0.06 -0.04 3.06 3.21 3glyA1 PHE 267 HD2 0.09 -0.04 -0.32 -0.04 7.28 6.96 3glyA1 PHE 267 HE2 0.16 -0.02 -0.19 -0.04 7.38 7.29 3glyA1 PHE 267 HZ 0.25 0.00 -0.05 -0.04 7.32 7.48 3glyA1 GLN 268 H 0.07 0.32 -0.08 -0.55 8.47 8.24 3glyA1 GLN 268 HA 0.20 0.24 0.28 -0.75 4.36 4.33 3glyA1 GLN 268 HB2 0.07 -0.20 0.05 -0.04 2.15 2.03 3glyA1 GLN 268 HB3 0.15 0.07 0.07 -0.04 2.02 2.27 3glyA1 GLN 268 HG2 0.12 -0.05 -0.08 -0.04 2.40 2.35 3glyA1 GLN 268 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 3glyA1 GLN 268 HE21 0.41 0.48 0.10 -0.04 6.97 7.92 3glyA1 GLN 268 HE22 0.29 -0.02 -0.09 -0.04 7.69 7.83 3glyA1 PRO 269 HA -0.02 0.07 0.31 -0.51 4.44 4.29 3glyA1 PRO 269 HB2 -0.22 0.00 -0.13 -0.04 2.28 1.89 3glyA1 PRO 269 HB3 -0.20 0.15 0.07 -0.04 2.02 2.00 3glyA1 PRO 269 HG2 -0.23 0.08 -0.01 -0.04 2.03 1.83 3glyA1 PRO 269 HG3 0.02 0.05 -0.10 -0.04 2.03 1.95 3glyA1 PRO 269 HD2 0.23 0.11 0.11 -0.04 3.68 4.09 3glyA1 PRO 269 HD3 0.25 0.22 0.16 -0.04 3.65 4.25 3glyA1 CYS 270 H -0.06 0.13 -0.29 -0.55 8.50 7.73 3glyA1 CYS 270 HA -0.14 0.19 0.65 -0.75 4.58 4.52 3glyA1 CYS 270 HB2 0.06 -0.02 0.10 -0.04 2.97 3.07 3glyA1 CYS 270 HB3 -0.64 0.02 0.05 -0.04 2.97 2.36 3glyA1 SER 271 H 0.01 0.44 -0.54 -0.55 8.46 7.82 3glyA1 SER 271 HA 0.02 0.22 0.25 -0.75 4.49 4.23 3glyA1 SER 271 HB2 -0.12 -0.09 -0.41 -0.04 3.95 3.28 3glyA1 SER 271 HB3 -0.02 0.03 -0.35 -0.04 3.93 3.55 3glyA1 PRO 272 HA 0.08 0.12 0.40 -0.51 4.44 4.53 3glyA1 PRO 272 HB2 -0.06 0.03 -0.03 -0.04 2.28 2.19 3glyA1 PRO 272 HB3 0.08 -0.14 0.09 -0.04 2.02 2.01 3glyA1 PRO 272 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 3glyA1 PRO 272 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 3glyA1 PRO 272 HD2 -0.06 0.07 0.20 -0.04 3.68 3.85 3glyA1 PRO 272 HD3 0.05 0.28 0.24 -0.04 3.65 4.19 3glyA1 ARG 273 H -0.26 0.11 -0.32 -0.55 8.46 7.43 3glyA1 ARG 273 HA -0.44 0.08 0.31 -0.75 4.34 3.54 3glyA1 ARG 273 HB2 -0.54 -0.01 -0.01 -0.04 1.90 1.30 3glyA1 ARG 273 HB3 -0.61 0.06 -0.19 -0.04 1.80 1.02 3glyA1 ARG 273 HG2 -3.35 0.00 -0.09 -0.04 1.67 -1.81 3glyA1 ARG 273 HG3 -0.98 -0.08 -0.04 -0.04 1.67 0.53 3glyA1 ARG 273 HD2 -0.92 0.02 0.01 -0.04 3.22 2.28 3glyA1 ARG 273 HD3 -1.01 0.06 -0.07 -0.04 3.22 2.16 3glyA1 ALA 274 H -0.05 0.12 -0.31 -0.55 8.40 7.61 3glyA1 ALA 274 HA 0.14 0.01 0.42 -0.75 4.34 4.16 3glyA1 ALA 274 HB3 0.07 0.06 -0.11 -0.04 1.41 1.38 3glyA1 LEU 275 H -0.06 0.53 -0.32 -0.55 8.37 7.97 3glyA1 LEU 275 HA -0.43 0.08 0.43 -0.75 4.35 3.68 3glyA1 LEU 275 HB2 -0.14 -0.02 0.06 -0.04 1.64 1.51 3glyA1 LEU 275 HB3 -0.86 -0.05 -0.03 -0.04 1.64 0.66 3glyA1 LEU 275 HG -0.12 0.17 -0.23 -0.04 1.64 1.41 3glyA1 LEU 275 HD13 0.16 -0.04 -0.06 -0.04 0.93 0.95 3glyA1 LEU 275 HD23 -0.74 -0.01 -0.04 -0.04 0.89 0.06 3glyA1 ALA 276 H 0.08 0.64 -0.09 -0.55 8.40 8.48 3glyA1 ALA 276 HA 0.22 -0.03 0.48 -0.75 4.34 4.25 3glyA1 ALA 276 HB3 0.35 0.03 0.03 -0.04 1.41 1.78 3glyA1 ASN 277 H 0.26 0.52 -0.33 -0.55 8.53 8.42 3glyA1 ASN 277 HA 0.26 -0.02 0.48 -0.75 4.76 4.72 3glyA1 ASN 277 HB2 0.37 -0.01 0.10 -0.04 2.88 3.31 3glyA1 ASN 277 HB3 0.19 0.19 0.12 -0.04 2.79 3.24 3glyA1 ASN 277 HD21 0.03 -0.12 -0.11 -0.04 7.03 6.80 3glyA1 ASN 277 HD22 0.08 0.15 -0.19 -0.04 7.74 7.74 3glyA1 HIS 278 H 0.19 0.54 -0.23 -0.55 8.41 8.37 3glyA1 HIS 278 HA 0.08 -0.08 0.42 -0.75 4.63 4.29 3glyA1 HIS 278 HB2 -0.02 0.09 0.13 -0.04 3.26 3.43 3glyA1 HIS 278 HB3 -0.01 0.13 0.19 -0.04 3.20 3.47 3glyA1 HIS 278 HD2 -0.06 -0.05 0.05 -0.04 6.97 6.86 3glyA1 HIS 278 HE1 0.21 0.01 -0.06 -0.04 7.75 7.87 3glyA1 LYS 279 H 0.35 0.45 -0.19 -0.55 8.42 8.48 3glyA1 LYS 279 HA 0.35 0.05 0.34 -0.75 4.32 4.30 3glyA1 LYS 279 HB2 0.40 0.02 0.07 -0.04 1.87 2.32 3glyA1 LYS 279 HB3 0.26 0.08 0.11 -0.04 1.79 2.21 3glyA1 LYS 279 HG2 0.12 -0.02 -0.23 -0.04 1.46 1.29 3glyA1 LYS 279 HG3 0.15 -0.04 -0.02 -0.04 1.46 1.51 3glyA1 LYS 279 HD2 0.05 0.09 -0.05 -0.04 1.69 1.74 3glyA1 LYS 279 HD3 0.11 -0.11 -0.34 -0.04 1.68 1.29 3glyA1 LYS 279 HE2 0.02 0.03 -0.07 -0.04 2.99 2.93 3glyA1 LYS 279 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.87 3glyA1 GLU 280 H 0.13 0.48 -0.08 -0.55 8.60 8.59 3glyA1 GLU 280 HA -0.01 0.03 0.42 -0.75 4.29 3.98 3glyA1 GLU 280 HB2 0.02 0.06 0.16 -0.04 2.09 2.29 3glyA1 GLU 280 HB3 -0.24 -0.10 -0.07 -0.04 1.99 1.54 3glyA1 GLU 280 HG2 0.10 0.04 0.07 -0.04 2.34 2.51 3glyA1 GLU 280 HG3 0.15 0.15 -0.02 -0.04 2.34 2.59 3glyA1 VAL 281 H 0.01 0.65 -0.11 -0.55 8.24 8.23 3glyA1 VAL 281 HA -0.12 -0.06 0.48 -0.75 4.13 3.67 3glyA1 VAL 281 HB -0.01 0.19 0.12 -0.04 2.12 2.38 3glyA1 VAL 281 HG13 0.12 -0.03 -0.25 -0.04 0.97 0.77 3glyA1 VAL 281 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.90 3glyA1 VAL 282 H 0.01 0.68 0.01 -0.55 8.24 8.39 3glyA1 VAL 282 HA 0.27 -0.04 0.37 -0.75 4.13 3.97 3glyA1 VAL 282 HB 0.15 0.15 0.15 -0.04 2.12 2.53 3glyA1 VAL 282 HG13 0.36 0.00 -0.15 -0.04 0.97 1.15 3glyA1 VAL 282 HG23 -0.26 -0.00 0.04 -0.04 0.95 0.69 3glyA1 ASP 283 H 0.07 0.69 -0.15 -0.55 8.40 8.47 3glyA1 ASP 283 HA 0.06 0.02 0.41 -0.75 4.63 4.37 3glyA1 ASP 283 HB2 0.00 0.15 0.12 -0.04 2.71 2.94 3glyA1 ASP 283 HB3 -0.02 -0.09 -0.01 -0.04 2.70 2.55 3glyA1 SER 284 H -0.16 0.37 -0.60 -0.55 8.46 7.52 3glyA1 SER 284 HA -0.24 0.04 0.47 -0.75 4.49 4.00 3glyA1 SER 284 HB2 -0.42 -0.13 0.14 -0.04 3.95 3.50 3glyA1 SER 284 HB3 -0.33 0.13 0.15 -0.04 3.93 3.85 3glyA1 PHE 285 H -0.04 0.51 -0.39 -0.55 8.34 7.87 3glyA1 PHE 285 HA -0.38 0.10 0.75 -0.75 4.62 4.34 3glyA1 PHE 285 HB2 -0.07 0.22 0.02 -0.04 3.15 3.28 3glyA1 PHE 285 HB3 -0.27 0.01 0.06 -0.04 3.06 2.83 3glyA1 PHE 285 HD2 -0.26 0.15 -0.06 -0.04 7.28 7.07 3glyA1 PHE 285 HE2 -0.11 -0.03 -0.41 -0.04 7.38 6.78 3glyA1 PHE 285 HZ -0.10 -0.04 -0.82 -0.04 7.32 6.32 3glyA1 ARG 286 H 0.00 0.29 -0.17 -0.55 8.46 8.04 3glyA1 ARG 286 HA 0.04 0.08 0.41 -0.75 4.34 4.12 3glyA1 ARG 286 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 3glyA1 ARG 286 HB3 0.02 0.04 -0.02 -0.04 1.80 1.80 3glyA1 ARG 286 HG2 0.09 0.02 -0.04 -0.04 1.67 1.70 3glyA1 ARG 286 HG3 0.07 0.00 0.12 -0.04 1.67 1.81 3glyA1 ARG 286 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 3glyA1 ARG 286 HD3 0.04 0.00 -0.08 -0.04 3.22 3.14 3glyA1 SER 287 H -0.08 0.16 -0.22 -0.55 8.46 7.78 3glyA1 SER 287 HA -0.03 0.25 0.77 -0.75 4.49 4.73 3glyA1 SER 287 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.96 3glyA1 SER 287 HB3 -0.04 -0.00 -0.02 -0.04 3.93 3.82 3glyA1 ILE 288 H -0.18 0.26 -0.34 -0.55 8.25 7.44 3glyA1 ILE 288 HA -0.07 0.21 0.89 -0.75 4.18 4.45 3glyA1 ILE 288 HB -0.15 0.02 0.13 -0.04 1.89 1.85 3glyA1 ILE 288 HG12 -0.35 0.03 0.11 -0.04 1.49 1.24 3glyA1 ILE 288 HG13 -0.83 0.07 -0.07 -0.04 1.21 0.35 3glyA1 ILE 288 HG23 -0.14 -0.01 -0.05 -0.04 0.93 0.69 3glyA1 ILE 288 HD13 -0.29 -0.03 0.01 -0.04 0.88 0.53 3glyA1 TYR 289 H -0.04 0.28 -0.09 -0.55 8.29 7.89 3glyA1 TYR 289 HA -0.04 0.16 0.99 -0.75 4.56 4.92 3glyA1 TYR 289 HB2 -0.02 0.06 0.15 -0.04 3.06 3.21 3glyA1 TYR 289 HB3 -0.07 0.03 0.14 -0.04 2.98 3.04 3glyA1 TYR 289 HD2 -0.06 0.15 -0.06 -0.04 7.15 7.14 3glyA1 TYR 289 HE2 -0.18 0.02 -0.26 -0.04 6.85 6.40 3glyA1 THR 290 H 0.08 0.23 0.18 -0.55 8.28 8.23 3glyA1 THR 290 HA 0.03 0.05 0.38 -0.75 4.39 4.10 3glyA1 THR 290 HB 0.01 -0.01 0.24 -0.04 4.32 4.52 3glyA1 THR 290 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 3glyA1 LEU 291 H 0.04 0.36 -0.18 -0.55 8.37 8.05 3glyA1 LEU 291 HA 0.03 0.10 0.43 -0.75 4.35 4.15 3glyA1 LEU 291 HB2 -0.06 0.04 -0.19 -0.04 1.64 1.39 3glyA1 LEU 291 HB3 -0.01 -0.04 -0.05 -0.04 1.64 1.50 3glyA1 LEU 291 HG 0.06 0.02 -0.05 -0.04 1.64 1.64 3glyA1 LEU 291 HD13 -0.06 -0.02 -0.33 -0.04 0.93 0.48 3glyA1 LEU 291 HD23 -0.13 0.01 -0.13 -0.04 0.89 0.60 3glyA1 ASN 292 H 0.09 0.55 -0.37 -0.55 8.53 8.25 3glyA1 ASN 292 HA 0.06 0.10 0.72 -0.75 4.76 4.88 3glyA1 ASN 292 HB2 0.08 0.25 0.20 -0.04 2.88 3.37 3glyA1 ASN 292 HB3 0.06 -0.03 0.19 -0.04 2.79 2.97 3glyA1 ASN 292 HD21 0.25 0.17 0.00 -0.04 7.03 7.41 3glyA1 ASN 292 HD22 0.11 0.35 0.03 -0.04 7.74 8.18 3glyA1 ASP 293 H 0.04 0.28 -0.24 -0.55 8.40 7.93 3glyA1 ASP 293 HA 0.01 -0.04 0.45 -0.75 4.63 4.29 3glyA1 ASP 293 HB2 0.02 0.36 0.24 -0.04 2.71 3.29 3glyA1 ASP 293 HB3 0.01 -0.07 0.04 -0.04 2.70 2.65 3glyA1 GLY 294 H 0.01 0.10 0.18 -0.55 8.43 8.17 3glyA1 GLY 294 HA2 0.00 -0.07 0.36 -0.51 4.01 3.79 3glyA1 GLY 294 HA3 0.01 0.09 0.49 -0.51 4.01 4.09 3glyA1 LEU 295 H 0.01 0.49 -0.33 -0.55 8.37 7.99 3glyA1 LEU 295 HA 0.00 -0.05 0.50 -0.75 4.35 4.06 3glyA1 LEU 295 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 3glyA1 LEU 295 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 3glyA1 LEU 295 HG 0.02 0.15 -0.09 -0.04 1.64 1.68 3glyA1 LEU 295 HD13 0.01 0.03 0.06 -0.04 0.93 1.00 3glyA1 LEU 295 HD23 0.00 -0.04 -0.04 -0.04 0.89 0.77 3glyA1 SER 296 H 0.00 0.06 0.18 -0.55 8.46 8.16 3glyA1 SER 296 HA 0.00 0.19 0.69 -0.75 4.49 4.61 3glyA1 SER 296 HB2 -0.01 -0.05 0.15 -0.04 3.95 3.99 3glyA1 SER 296 HB3 -0.01 0.09 0.10 -0.04 3.93 4.07 3glyA1 ASP 297 H -0.01 0.15 0.16 -0.55 8.40 8.15 3glyA1 ASP 297 HA 0.03 0.14 0.34 -0.75 4.63 4.38 3glyA1 ASP 297 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.75 3glyA1 ASP 297 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 3glyA1 SER 298 H -0.03 -0.07 -0.49 -0.55 8.46 7.33 3glyA1 SER 298 HA -0.20 0.20 0.56 -0.75 4.49 4.29 3glyA1 SER 298 HB2 -0.06 -0.06 0.06 -0.04 3.95 3.85 3glyA1 SER 298 HB3 -0.04 -0.06 -0.09 -0.04 3.93 3.70 3glyA1 GLU 299 H 0.03 0.48 -0.24 -0.55 8.60 8.32 3glyA1 GLU 299 HA 0.09 0.12 0.98 -0.75 4.29 4.74 3glyA1 GLU 299 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 3glyA1 GLU 299 HB3 -0.01 0.11 0.01 -0.04 1.99 2.06 3glyA1 GLU 299 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 3glyA1 GLU 299 HG3 0.00 -0.12 -0.23 -0.04 2.34 1.95 3glyA1 ALA 300 H -0.09 0.06 0.12 -0.55 8.40 7.95 3glyA1 ALA 300 HA -0.92 0.03 0.38 -0.75 4.34 3.08 3glyA1 ALA 300 HB3 -0.93 0.05 -0.04 -0.04 1.41 0.45 3glyA1 VAL 301 H -0.22 0.14 0.13 -0.55 8.24 7.74 3glyA1 VAL 301 HA 0.01 0.18 0.66 -0.75 4.13 4.23 3glyA1 VAL 301 HB 0.11 -0.01 0.05 -0.04 2.12 2.22 3glyA1 VAL 301 HG13 0.05 0.06 -0.22 -0.04 0.97 0.82 3glyA1 VAL 301 HG23 0.18 -0.02 -0.16 -0.04 0.95 0.91 3glyA1 ALA 302 H 0.11 0.18 0.03 -0.55 8.40 8.18 3glyA1 ALA 302 HA 0.18 0.04 0.45 -0.75 4.34 4.25 3glyA1 ALA 302 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 3glyA1 VAL 303 H -0.03 0.15 0.19 -0.55 8.24 8.00 3glyA1 VAL 303 HA -0.60 0.17 0.80 -0.75 4.13 3.74 3glyA1 VAL 303 HB -0.17 -0.09 -0.05 -0.04 2.12 1.77 3glyA1 VAL 303 HG13 -0.46 0.02 -0.19 -0.04 0.97 0.30 3glyA1 VAL 303 HG23 0.04 0.09 -0.16 -0.04 0.95 0.87 3glyA1 GLY 304 H -2.03 0.20 -0.04 -0.55 8.43 6.02 3glyA1 GLY 304 HA2 -0.35 0.04 0.77 -0.51 4.01 3.96 3glyA1 GLY 304 HA3 -0.30 0.13 0.16 -0.51 4.01 3.49 3glyA1 ARG 305 H -0.56 0.20 0.12 -0.55 8.46 7.67 3glyA1 ARG 305 HA -0.41 0.08 0.63 -0.75 4.34 3.89 3glyA1 ARG 305 HB2 -1.03 -0.01 0.18 -0.04 1.90 1.00 3glyA1 ARG 305 HB3 -1.28 -0.07 0.03 -0.04 1.80 0.44 3glyA1 ARG 305 HG2 -2.31 -0.00 -0.04 -0.04 1.67 -0.72 3glyA1 ARG 305 HG3 -2.19 0.08 0.06 -0.04 1.67 -0.43 3glyA1 ARG 305 HD2 -3.64 -0.06 -0.00 -0.04 3.22 -0.52 3glyA1 ARG 305 HD3 -3.55 0.05 -0.01 -0.04 3.22 -0.33 3glyA1 TYR 306 H -0.44 0.28 0.20 -0.55 8.29 7.78 3glyA1 TYR 306 HA 0.03 0.29 0.59 -0.75 4.56 4.72 3glyA1 TYR 306 HB2 -0.03 0.08 0.21 -0.04 3.06 3.28 3glyA1 TYR 306 HB3 0.04 -0.00 0.11 -0.04 2.98 3.09 3glyA1 TYR 306 HD2 -0.15 -0.10 -0.13 -0.04 7.15 6.73 3glyA1 TYR 306 HE2 -0.20 0.08 -0.14 -0.04 6.85 6.55 3glyA1 PRO 307 HA -0.25 0.16 0.39 -0.51 4.44 4.24 3glyA1 PRO 307 HB2 -0.21 0.08 0.03 -0.04 2.28 2.14 3glyA1 PRO 307 HB3 -0.49 0.21 0.08 -0.04 2.02 1.77 3glyA1 PRO 307 HG2 -0.10 -0.10 0.12 -0.04 2.03 1.90 3glyA1 PRO 307 HG3 -0.27 0.09 0.11 -0.04 2.03 1.92 3glyA1 PRO 307 HD2 -0.01 0.24 0.33 -0.04 3.68 4.20 3glyA1 PRO 307 HD3 -0.43 0.19 0.08 -0.04 3.65 3.45 3glyA1 GLU 308 H 0.19 -0.04 -0.29 -0.55 8.60 7.90 3glyA1 GLU 308 HA 0.01 0.30 0.68 -0.75 4.29 4.53 3glyA1 GLU 308 HB2 0.31 -0.11 0.01 -0.04 2.09 2.25 3glyA1 GLU 308 HB3 0.11 0.05 0.09 -0.04 1.99 2.21 3glyA1 GLU 308 HG2 0.04 0.04 0.04 -0.04 2.34 2.42 3glyA1 GLU 308 HG3 0.01 0.15 -0.04 -0.04 2.34 2.42 3glyA1 ASP 309 H -0.38 0.26 -0.30 -0.55 8.40 7.43 3glyA1 ASP 309 HA -0.24 -0.12 0.35 -0.75 4.63 3.86 3glyA1 ASP 309 HB2 -1.42 -0.09 0.20 -0.04 2.71 1.36 3glyA1 ASP 309 HB3 -0.34 0.14 0.13 -0.04 2.70 2.58 3glyA1 SER 310 H 0.04 0.02 0.17 -0.55 8.46 8.15 3glyA1 SER 310 HA 0.02 0.42 0.64 -0.75 4.49 4.82 3glyA1 SER 310 HB2 0.06 -0.06 -0.04 -0.04 3.95 3.86 3glyA1 SER 310 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 3glyA1 TYR 311 H 0.13 0.01 0.00 -0.55 8.29 7.89 3glyA1 TYR 311 HA -0.02 0.07 0.45 -0.75 4.56 4.31 3glyA1 TYR 311 HB2 0.07 0.01 0.13 -0.04 3.06 3.23 3glyA1 TYR 311 HB3 0.15 -0.02 0.12 -0.04 2.98 3.19 3glyA1 TYR 311 HD2 0.27 -0.01 0.01 -0.04 7.15 7.37 3glyA1 TYR 311 HE2 0.20 0.01 -0.01 -0.04 6.85 7.01 3glyA1 TYR 312 H -0.26 0.19 0.25 -0.55 8.29 7.93 3glyA1 TYR 312 HA -0.16 0.06 0.33 -0.75 4.56 4.04 3glyA1 TYR 312 HB2 -0.37 0.08 -0.14 -0.04 3.06 2.59 3glyA1 TYR 312 HB3 -0.24 0.04 0.18 -0.04 2.98 2.92 3glyA1 TYR 312 HD2 -0.83 0.02 -0.07 -0.04 7.15 6.23 3glyA1 TYR 312 HE2 -0.25 0.03 -0.02 -0.04 6.85 6.56 3glyA1 ASN 313 H -0.00 0.48 -0.35 -0.55 8.53 8.11 3glyA1 ASN 313 HA 0.00 0.05 0.27 -0.75 4.76 4.33 3glyA1 ASN 313 HB2 -0.02 0.27 0.43 -0.04 2.88 3.53 3glyA1 ASN 313 HB3 -0.01 0.05 0.13 -0.04 2.79 2.91 3glyA1 ASN 313 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 3glyA1 ASN 313 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 3glyA1 GLY 314 H 0.04 0.47 -0.81 -0.55 8.43 7.59 3glyA1 GLY 314 HA2 0.02 -0.22 0.15 -0.51 4.01 3.46 3glyA1 GLY 314 HA3 0.02 0.52 0.35 -0.51 4.01 4.40 3glyA1 ASN 315 H 0.02 0.11 0.09 -0.55 8.53 8.21 3glyA1 ASN 315 HA -0.55 0.17 0.67 -0.75 4.76 4.30 3glyA1 ASN 315 HB2 -0.25 -0.09 -0.12 -0.04 2.88 2.37 3glyA1 ASN 315 HB3 -0.46 0.39 0.10 -0.04 2.79 2.78 3glyA1 ASN 315 HD21 -0.08 0.51 -0.19 -0.04 7.03 7.23 3glyA1 ASN 315 HD22 -0.11 -0.09 -0.20 -0.04 7.74 7.31 3glyA1 PRO 316 HA -0.42 -0.03 -0.04 -0.51 4.44 3.44 3glyA1 PRO 316 HB2 -1.98 0.04 -0.19 -0.04 2.28 0.10 3glyA1 PRO 316 HB3 -0.64 -0.05 -0.33 -0.04 2.02 0.96 3glyA1 PRO 316 HG2 -1.40 0.11 -0.19 -0.04 2.03 0.50 3glyA1 PRO 316 HG3 -0.95 0.06 -0.13 -0.04 2.03 0.97 3glyA1 PRO 316 HD2 -0.84 0.45 0.12 -0.04 3.68 3.36 3glyA1 PRO 316 HD3 -1.47 0.10 0.11 -0.04 3.65 2.35 3glyA1 TRP 317 H -0.14 0.62 0.41 -0.55 7.97 8.31 3glyA1 TRP 317 HA -0.26 0.27 1.02 -0.75 4.62 4.89 3glyA1 TRP 317 HB2 -0.28 -0.09 0.11 -0.04 3.23 2.94 3glyA1 TRP 317 HB3 -0.18 -0.08 0.08 -0.04 3.23 3.01 3glyA1 TRP 317 HD1 -0.35 0.26 -0.44 -0.04 7.22 6.65 3glyA1 TRP 317 HE1 -0.17 -0.01 -0.03 -0.04 10.20 9.94 3glyA1 TRP 317 HE3 -0.22 -0.05 -0.01 -0.04 7.59 7.27 3glyA1 TRP 317 HZ2 0.22 -0.02 -0.03 -0.04 7.44 7.58 3glyA1 TRP 317 HZ3 0.05 0.00 -0.02 -0.04 7.13 7.13 3glyA1 TRP 317 HH2 0.11 0.03 -0.01 -0.04 7.19 7.28 3glyA1 PHE 318 H 0.20 0.50 0.12 -0.55 8.34 8.61 3glyA1 PHE 318 HA 0.23 0.12 0.39 -0.75 4.62 4.61 3glyA1 PHE 318 HB2 -0.02 0.05 0.11 -0.04 3.15 3.25 3glyA1 PHE 318 HB3 0.01 0.03 -0.05 -0.04 3.06 3.02 3glyA1 PHE 318 HD2 -0.06 0.04 -0.23 -0.04 7.28 6.99 3glyA1 PHE 318 HE2 -0.19 0.11 -0.19 -0.04 7.38 7.07 3glyA1 PHE 318 HZ -0.18 0.29 -0.23 -0.04 7.32 7.16 3glyA1 LEU 319 H 0.16 0.16 -0.04 -0.55 8.37 8.11 3glyA1 LEU 319 HA 0.04 0.16 0.42 -0.75 4.35 4.21 3glyA1 LEU 319 HB2 -0.34 0.06 -0.02 -0.04 1.64 1.30 3glyA1 LEU 319 HB3 -0.19 0.03 -0.03 -0.04 1.64 1.41 3glyA1 LEU 319 HG 0.05 -0.08 -0.08 -0.04 1.64 1.49 3glyA1 LEU 319 HD13 -0.47 0.01 -0.28 -0.04 0.93 0.14 3glyA1 LEU 319 HD23 -0.65 0.01 -0.07 -0.04 0.89 0.14 3glyA1 CYS 320 H 0.06 0.13 -0.43 -0.55 8.50 7.71 3glyA1 CYS 320 HA -0.04 0.04 0.47 -0.75 4.58 4.30 3glyA1 CYS 320 HB2 -0.14 0.20 0.01 -0.04 2.97 3.00 3glyA1 CYS 320 HB3 -0.20 0.15 -0.16 -0.04 2.97 2.71 3glyA1 THR 321 H 0.02 0.48 -0.00 -0.55 8.28 8.23 3glyA1 THR 321 HA -0.06 0.05 0.58 -0.75 4.39 4.21 3glyA1 THR 321 HB 0.15 0.11 0.18 -0.04 4.32 4.72 3glyA1 THR 321 HG23 0.23 0.03 -0.01 -0.04 1.22 1.43 3glyA1 LEU 322 H 0.07 0.51 -0.15 -0.55 8.37 8.26 3glyA1 LEU 322 HA 0.08 0.07 0.43 -0.75 4.35 4.18 3glyA1 LEU 322 HB2 0.10 0.01 0.01 -0.04 1.64 1.72 3glyA1 LEU 322 HB3 0.12 0.04 -0.04 -0.04 1.64 1.73 3glyA1 LEU 322 HG 0.18 0.05 -0.02 -0.04 1.64 1.82 3glyA1 LEU 322 HD13 0.17 -0.03 -0.28 -0.04 0.93 0.74 3glyA1 LEU 322 HD23 0.21 0.00 -0.03 -0.04 0.89 1.02 3glyA1 ALA 323 H -0.01 0.27 -0.40 -0.55 8.40 7.71 3glyA1 ALA 323 HA 0.01 0.05 0.43 -0.75 4.34 4.07 3glyA1 ALA 323 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 3glyA1 ALA 324 H -0.22 0.42 -0.30 -0.55 8.40 7.76 3glyA1 ALA 324 HA -0.26 -0.02 0.43 -0.75 4.34 3.74 3glyA1 ALA 324 HB3 -1.01 0.06 0.11 -0.04 1.41 0.53 3glyA1 ALA 325 H -0.25 0.26 -0.35 -0.55 8.40 7.52 3glyA1 ALA 325 HA -0.27 0.07 0.68 -0.75 4.34 4.06 3glyA1 ALA 325 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3glyA1 GLU 326 H -0.04 0.61 0.03 -0.55 8.60 8.66 3glyA1 GLU 326 HA 0.18 0.04 0.34 -0.75 4.29 4.10 3glyA1 GLU 326 HB2 0.08 0.05 0.09 -0.04 2.09 2.27 3glyA1 GLU 326 HB3 -0.00 0.01 0.08 -0.04 1.99 2.03 3glyA1 GLU 326 HG2 -0.04 -0.01 -0.23 -0.04 2.34 2.02 3glyA1 GLU 326 HG3 0.06 0.01 -0.02 -0.04 2.34 2.35 3glyA1 GLN 327 H -0.08 0.49 -0.26 -0.55 8.47 8.09 3glyA1 GLN 327 HA -0.14 0.03 0.45 -0.75 4.36 3.94 3glyA1 GLN 327 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 3glyA1 GLN 327 HB3 0.01 0.07 0.04 -0.04 2.02 2.11 3glyA1 GLN 327 HG2 -0.13 -0.01 -0.06 -0.04 2.40 2.16 3glyA1 GLN 327 HG3 -0.03 -0.04 0.03 -0.04 2.39 2.31 3glyA1 GLN 327 HE21 0.00 0.12 -0.28 -0.04 6.97 6.77 3glyA1 GLN 327 HE22 -0.12 0.30 -0.05 -0.04 7.69 7.78 3glyA1 LEU 328 H -0.19 0.32 -0.32 -0.55 8.37 7.64 3glyA1 LEU 328 HA -0.19 -0.01 0.44 -0.75 4.35 3.83 3glyA1 LEU 328 HB2 -0.26 0.16 0.21 -0.04 1.64 1.71 3glyA1 LEU 328 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 3glyA1 LEU 328 HG -0.22 0.15 0.12 -0.04 1.64 1.65 3glyA1 LEU 328 HD13 0.17 -0.00 0.00 -0.04 0.93 1.06 3glyA1 LEU 328 HD23 -0.14 -0.02 -0.05 -0.04 0.89 0.63 3glyA1 TYR 329 H -0.28 0.52 -0.05 -0.55 8.29 7.93 3glyA1 TYR 329 HA -0.01 0.01 0.36 -0.75 4.56 4.17 3glyA1 TYR 329 HB2 -0.05 0.06 -0.05 -0.04 3.06 2.97 3glyA1 TYR 329 HB3 -0.01 0.17 -0.34 -0.04 2.98 2.76 3glyA1 TYR 329 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.07 3glyA1 TYR 329 HE2 0.08 -0.03 -0.08 -0.04 6.85 6.78 3glyA1 ASP 330 H -0.17 0.42 -0.47 -0.55 8.40 7.63 3glyA1 ASP 330 HA -0.45 0.07 0.45 -0.75 4.63 3.95 3glyA1 ASP 330 HB2 -0.43 0.17 0.16 -0.04 2.71 2.57 3glyA1 ASP 330 HB3 -1.08 -0.11 -0.06 -0.04 2.70 1.40 3glyA1 ALA 331 H -0.34 0.57 -0.10 -0.55 8.40 7.99 3glyA1 ALA 331 HA -0.59 -0.08 0.43 -0.75 4.34 3.35 3glyA1 ALA 331 HB3 -0.81 0.03 -0.05 -0.04 1.41 0.54 3glyA1 LEU 332 H -0.24 0.75 -0.10 -0.55 8.37 8.24 3glyA1 LEU 332 HA 0.10 -0.07 0.29 -0.75 4.35 3.92 3glyA1 LEU 332 HB2 0.11 0.18 0.13 -0.04 1.64 2.02 3glyA1 LEU 332 HB3 0.17 -0.04 0.01 -0.04 1.64 1.75 3glyA1 LEU 332 HG 0.08 0.07 0.00 -0.04 1.64 1.75 3glyA1 LEU 332 HD13 0.21 -0.02 -0.13 -0.04 0.93 0.95 3glyA1 LEU 332 HD23 0.31 -0.03 0.03 -0.04 0.89 1.15 3glyA1 TYR 333 H 0.08 0.46 -0.33 -0.55 8.29 7.94 3glyA1 TYR 333 HA 0.08 0.02 0.37 -0.75 4.56 4.27 3glyA1 TYR 333 HB2 0.05 0.10 0.11 -0.04 3.06 3.28 3glyA1 TYR 333 HB3 0.02 0.14 0.11 -0.04 2.98 3.21 3glyA1 TYR 333 HD2 0.17 0.01 -0.10 -0.04 7.15 7.19 3glyA1 TYR 333 HE2 0.08 0.12 0.03 -0.04 6.85 7.05 3glyA1 GLN 334 H 0.09 0.48 -0.16 -0.55 8.47 8.33 3glyA1 GLN 334 HA 0.14 0.08 0.50 -0.75 4.36 4.33 3glyA1 GLN 334 HB2 -0.21 0.08 0.19 -0.04 2.15 2.17 3glyA1 GLN 334 HB3 0.01 -0.13 -0.07 -0.04 2.02 1.79 3glyA1 GLN 334 HG2 0.33 0.10 0.04 -0.04 2.40 2.83 3glyA1 GLN 334 HG3 0.38 0.19 0.06 -0.04 2.39 2.98 3glyA1 GLN 334 HE21 0.14 -0.13 -0.12 -0.04 6.97 6.82 3glyA1 GLN 334 HE22 0.16 0.48 -0.07 -0.04 7.69 8.22 3glyA1 TRP 335 H -0.11 0.68 -0.12 -0.55 7.97 7.87 3glyA1 TRP 335 HA 0.12 0.07 0.52 -0.75 4.62 4.57 3glyA1 TRP 335 HB2 0.11 0.09 0.10 -0.04 3.23 3.48 3glyA1 TRP 335 HB3 0.25 -0.07 -0.10 -0.04 3.23 3.27 3glyA1 TRP 335 HD1 0.11 0.02 0.07 -0.04 7.22 7.38 3glyA1 TRP 335 HE1 0.14 0.00 0.06 -0.04 10.20 10.36 3glyA1 TRP 335 HE3 0.00 0.04 -0.08 -0.04 7.59 7.50 3glyA1 TRP 335 HZ2 0.25 0.01 -0.02 -0.04 7.44 7.64 3glyA1 TRP 335 HZ3 0.11 0.01 -0.11 -0.04 7.13 7.10 3glyA1 TRP 335 HH2 0.23 0.00 -0.08 -0.04 7.19 7.30 3glyA1 ASP 336 H 0.25 0.68 -0.04 -0.55 8.40 8.74 3glyA1 ASP 336 HA 0.22 -0.07 0.39 -0.75 4.63 4.41 3glyA1 ASP 336 HB2 0.16 0.01 0.13 -0.04 2.71 2.97 3glyA1 ASP 336 HB3 -0.04 0.21 0.17 -0.04 2.70 3.01 3glyA1 LYS 337 H -0.09 0.50 -0.21 -0.55 8.42 8.06 3glyA1 LYS 337 HA -0.08 0.02 0.49 -0.75 4.32 3.99 3glyA1 LYS 337 HB2 -0.09 0.00 0.14 -0.04 1.87 1.88 3glyA1 LYS 337 HB3 -0.06 0.00 0.00 -0.04 1.79 1.69 3glyA1 LYS 337 HG2 -0.74 0.12 0.08 -0.04 1.46 0.89 3glyA1 LYS 337 HG3 -0.60 0.02 0.03 -0.04 1.46 0.87 3glyA1 LYS 337 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.57 3glyA1 LYS 337 HD3 -0.12 -0.02 0.06 -0.04 1.68 1.55 3glyA1 LYS 337 HE2 -0.36 0.02 -0.01 -0.04 2.99 2.59 3glyA1 LYS 337 HE3 -0.09 0.01 0.01 -0.04 2.99 2.87 3glyA1 GLN 338 H 0.08 0.44 -0.13 -0.55 8.47 8.32 3glyA1 GLN 338 HA 0.05 0.02 0.54 -0.75 4.36 4.21 3glyA1 GLN 338 HB2 0.20 0.26 0.29 -0.04 2.15 2.86 3glyA1 GLN 338 HB3 0.12 -0.16 -0.10 -0.04 2.02 1.84 3glyA1 GLN 338 HG2 0.08 -0.08 0.05 -0.04 2.40 2.41 3glyA1 GLN 338 HG3 0.12 0.17 0.06 -0.04 2.39 2.70 3glyA1 GLN 338 HE21 0.26 -0.19 -0.06 -0.04 6.97 6.94 3glyA1 GLN 338 HE22 0.24 0.28 -0.02 -0.04 7.69 8.15 3glyA1 GLY 339 H 0.09 0.56 -0.06 -0.55 8.43 8.48 3glyA1 GLY 339 HA2 -0.05 0.05 0.31 -0.51 4.01 3.81 3glyA1 GLY 339 HA3 -0.03 0.06 0.51 -0.51 4.01 4.04 3glyA1 SER 340 H 0.15 0.47 0.07 -0.55 8.46 8.59 3glyA1 SER 340 HA 0.01 0.15 0.56 -0.75 4.49 4.46 3glyA1 SER 340 HB2 0.01 -0.11 -0.15 -0.04 3.95 3.66 3glyA1 SER 340 HB3 -0.01 0.06 -0.20 -0.04 3.93 3.73 3glyA1 LEU 341 H 0.07 0.48 0.24 -0.55 8.37 8.61 3glyA1 LEU 341 HA -0.32 0.08 0.67 -0.75 4.35 4.03 3glyA1 LEU 341 HB2 -0.76 0.08 -0.12 -0.04 1.64 0.80 3glyA1 LEU 341 HB3 -0.16 0.02 0.06 -0.04 1.64 1.52 3glyA1 LEU 341 HG -1.48 0.05 -0.05 -0.04 1.64 0.12 3glyA1 LEU 341 HD13 -1.04 -0.00 -0.09 -0.04 0.93 -0.24 3glyA1 LEU 341 HD23 -0.56 -0.02 -0.33 -0.04 0.89 -0.07 3glyA1 GLU 342 H -0.05 0.24 0.18 -0.55 8.60 8.42 3glyA1 GLU 342 HA -0.07 0.25 1.12 -0.75 4.29 4.84 3glyA1 GLU 342 HB2 0.02 -0.01 -0.03 -0.04 2.09 2.03 3glyA1 GLU 342 HB3 0.05 -0.02 0.01 -0.04 1.99 1.98 3glyA1 GLU 342 HG2 -0.03 0.07 -0.07 -0.04 2.34 2.27 3glyA1 GLU 342 HG3 -0.04 -0.02 -0.08 -0.04 2.34 2.15 3glyA1 ILE 343 H -0.04 0.70 0.35 -0.55 8.25 8.72 3glyA1 ILE 343 HA -0.05 0.15 0.86 -0.75 4.18 4.38 3glyA1 ILE 343 HB 0.04 0.07 0.10 -0.04 1.89 2.07 3glyA1 ILE 343 HG12 -1.43 0.04 -0.15 -0.04 1.49 -0.09 3glyA1 ILE 343 HG13 -0.32 -0.01 -0.25 -0.04 1.21 0.58 3glyA1 ILE 343 HG23 0.11 -0.02 -0.32 -0.04 0.93 0.67 3glyA1 ILE 343 HD13 -0.42 0.02 -0.11 -0.04 0.88 0.33 3glyA1 THR 344 H 0.16 0.13 0.11 -0.55 8.28 8.13 3glyA1 THR 344 HA 0.06 0.24 0.83 -0.75 4.39 4.77 3glyA1 THR 344 HB 0.06 0.06 0.16 -0.04 4.32 4.56 3glyA1 THR 344 HG23 0.06 0.06 -0.13 -0.04 1.22 1.17 3glyA1 ASP 345 H 0.08 0.22 0.18 -0.55 8.40 8.32 3glyA1 ASP 345 HA 0.10 0.13 0.45 -0.75 4.63 4.55 3glyA1 ASP 345 HB2 0.08 -0.04 0.15 -0.04 2.71 2.86 3glyA1 ASP 345 HB3 0.08 0.10 -0.01 -0.04 2.70 2.84 3glyA1 VAL 346 H 0.11 -0.01 -0.12 -0.55 8.24 7.68 3glyA1 VAL 346 HA 0.19 0.21 0.51 -0.75 4.13 4.29 3glyA1 VAL 346 HB 0.10 -0.13 0.05 -0.04 2.12 2.09 3glyA1 VAL 346 HG13 0.20 0.05 -0.25 -0.04 0.97 0.93 3glyA1 VAL 346 HG23 0.17 0.03 0.00 -0.04 0.95 1.11 3glyA1 SER 347 H 0.18 -0.05 -0.21 -0.55 8.46 7.83 3glyA1 SER 347 HA 0.22 0.21 0.69 -0.75 4.49 4.86 3glyA1 SER 347 HB2 0.36 0.05 0.13 -0.04 3.95 4.45 3glyA1 SER 347 HB3 0.19 0.05 0.12 -0.04 3.93 4.25 3glyA1 LEU 348 H 0.20 0.28 -0.39 -0.55 8.37 7.91 3glyA1 LEU 348 HA 0.29 -0.00 0.30 -0.75 4.35 4.18 3glyA1 LEU 348 HB2 0.13 0.04 0.03 -0.04 1.64 1.80 3glyA1 LEU 348 HB3 0.13 0.08 0.05 -0.04 1.64 1.85 3glyA1 LEU 348 HG 0.10 0.01 -0.25 -0.04 1.64 1.46 3glyA1 LEU 348 HD13 0.11 0.01 -0.24 -0.04 0.93 0.77 3glyA1 LEU 348 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 3glyA1 ASP 349 H 0.16 0.22 -0.20 -0.55 8.40 8.04 3glyA1 ASP 349 HA 0.08 0.06 0.36 -0.75 4.63 4.39 3glyA1 ASP 349 HB2 0.13 0.03 0.09 -0.04 2.71 2.92 3glyA1 ASP 349 HB3 0.10 0.05 -0.05 -0.04 2.70 2.76 3glyA1 PHE 350 H 0.25 0.10 -0.30 -0.55 8.34 7.84 3glyA1 PHE 350 HA -0.00 0.06 0.37 -0.75 4.62 4.30 3glyA1 PHE 350 HB2 0.01 0.05 -0.03 -0.04 3.15 3.14 3glyA1 PHE 350 HB3 -0.15 0.06 0.03 -0.04 3.06 2.96 3glyA1 PHE 350 HD2 -0.64 -0.03 -0.09 -0.04 7.28 6.48 3glyA1 PHE 350 HE2 -0.25 -0.01 -0.08 -0.04 7.38 7.01 3glyA1 PHE 350 HZ -0.03 0.00 -0.05 -0.04 7.32 7.20 3glyA1 PHE 351 H 0.27 0.39 -0.14 -0.55 8.34 8.30 3glyA1 PHE 351 HA -0.16 0.06 0.44 -0.75 4.62 4.21 3glyA1 PHE 351 HB2 0.09 0.04 0.05 -0.04 3.15 3.29 3glyA1 PHE 351 HB3 0.03 -0.02 -0.03 -0.04 3.06 2.99 3glyA1 PHE 351 HD2 0.09 0.04 -0.09 -0.04 7.28 7.27 3glyA1 PHE 351 HE2 -0.04 -0.05 -0.03 -0.04 7.38 7.23 3glyA1 PHE 351 HZ 0.16 0.03 -0.02 -0.04 7.32 7.44 3glyA1 LYS 352 H 0.13 0.65 -0.04 -0.55 8.42 8.61 3glyA1 LYS 352 HA 0.01 0.19 0.23 -0.75 4.32 4.00 3glyA1 LYS 352 HB2 0.06 0.05 0.04 -0.04 1.87 1.98 3glyA1 LYS 352 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 3glyA1 LYS 352 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.26 3glyA1 LYS 352 HG3 -0.03 0.08 0.06 -0.04 1.46 1.53 3glyA1 LYS 352 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.54 3glyA1 LYS 352 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3glyA1 LYS 352 HE2 0.01 0.17 -0.00 -0.04 2.99 3.13 3glyA1 LYS 352 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.85 3glyA1 ALA 353 H -0.08 0.47 -0.36 -0.55 8.40 7.88 3glyA1 ALA 353 HA -0.08 -0.02 0.41 -0.75 4.34 3.90 3glyA1 ALA 353 HB3 -0.15 0.05 0.03 -0.04 1.41 1.29 3glyA1 LEU 354 H -0.19 0.31 -0.42 -0.55 8.37 7.52 3glyA1 LEU 354 HA -0.21 0.14 0.78 -0.75 4.35 4.31 3glyA1 LEU 354 HB2 -0.24 0.02 0.04 -0.04 1.64 1.42 3glyA1 LEU 354 HB3 -0.24 -0.06 -0.03 -0.04 1.64 1.27 3glyA1 LEU 354 HG -0.70 0.09 -0.06 -0.04 1.64 0.93 3glyA1 LEU 354 HD13 -0.76 -0.03 -0.08 -0.04 0.93 0.01 3glyA1 LEU 354 HD23 -1.17 0.01 -0.08 -0.04 0.89 -0.40 3glyA1 TYR 355 H 0.02 0.70 0.04 -0.55 8.29 8.51 3glyA1 TYR 355 HA -0.07 0.07 0.63 -0.75 4.56 4.44 3glyA1 TYR 355 HB2 -0.07 0.09 -0.11 -0.04 3.06 2.93 3glyA1 TYR 355 HB3 -0.05 0.02 0.04 -0.04 2.98 2.95 3glyA1 TYR 355 HD2 -0.10 0.05 -0.10 -0.04 7.15 6.96 3glyA1 TYR 355 HE2 -0.12 0.05 -0.15 -0.04 6.85 6.59 3glyA1 SER 356 H -0.18 0.19 -0.03 -0.55 8.46 7.90 3glyA1 SER 356 HA -0.13 0.21 0.43 -0.75 4.49 4.24 3glyA1 SER 356 HB2 -0.12 -0.02 0.07 -0.04 3.95 3.83 3glyA1 SER 356 HB3 -0.10 0.10 0.08 -0.04 3.93 3.98 3glyA1 GLY 357 H -1.00 0.03 -0.45 -0.55 8.43 6.46 3glyA1 GLY 357 HA2 -0.24 0.14 0.51 -0.51 4.01 3.92 3glyA1 GLY 357 HA3 -0.50 -0.06 0.25 -0.51 4.01 3.18 3glyA1 ALA 358 H -0.19 0.36 -0.55 -0.55 8.40 7.48 3glyA1 ALA 358 HA 0.07 -0.04 0.32 -0.75 4.34 3.94 3glyA1 ALA 358 HB3 0.10 -0.00 -0.09 -0.04 1.41 1.39 3glyA1 ALA 359 H 0.05 0.26 0.17 -0.55 8.40 8.33 3glyA1 ALA 359 HA 0.06 0.05 0.59 -0.75 4.34 4.28 3glyA1 ALA 359 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 3glyA1 THR 360 H 0.06 0.08 0.07 -0.55 8.28 7.94 3glyA1 THR 360 HA 0.07 0.05 0.37 -0.75 4.39 4.13 3glyA1 THR 360 HB 0.03 0.05 0.09 -0.04 4.32 4.45 3glyA1 THR 360 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.01 3glyA1 GLY 361 H -0.03 0.43 0.42 -0.55 8.43 8.70 3glyA1 GLY 361 HA2 -0.15 -0.01 0.37 -0.51 4.01 3.71 3glyA1 GLY 361 HA3 -0.29 0.20 0.65 -0.51 4.01 4.06 3glyA1 THR 362 H -0.36 0.19 0.21 -0.55 8.28 7.76 3glyA1 THR 362 HA -0.23 0.20 1.00 -0.75 4.39 4.60 3glyA1 THR 362 HB -0.16 0.00 0.08 -0.04 4.32 4.20 3glyA1 THR 362 HG23 -0.07 0.00 -0.15 -0.04 1.22 0.96 3glyA1 TYR 363 H -0.05 0.78 0.32 -0.55 8.29 8.79 3glyA1 TYR 363 HA -0.05 0.04 0.93 -0.75 4.56 4.73 3glyA1 TYR 363 HB2 -0.11 0.06 0.13 -0.04 3.06 3.10 3glyA1 TYR 363 HB3 -0.03 -0.12 -0.01 -0.04 2.98 2.78 3glyA1 TYR 363 HD2 -0.14 -0.02 -0.11 -0.04 7.15 6.84 3glyA1 TYR 363 HE2 -0.09 0.05 -0.10 -0.04 6.85 6.67 3glyA1 SER 364 H -0.01 0.12 0.16 -0.55 8.46 8.18 3glyA1 SER 364 HA -0.08 0.28 0.63 -0.75 4.49 4.57 3glyA1 SER 364 HB2 -0.08 0.13 0.22 -0.04 3.95 4.17 3glyA1 SER 364 HB3 -0.05 0.04 0.17 -0.04 3.93 4.04 3glyA1 SER 365 H -0.28 0.56 0.25 -0.55 8.46 8.44 3glyA1 SER 365 HA -1.90 0.08 0.34 -0.75 4.49 2.25 3glyA1 SER 365 HB2 -0.60 0.02 0.07 -0.04 3.95 3.40 3glyA1 SER 365 HB3 -0.65 -0.00 -0.09 -0.04 3.93 3.15 3glyA1 SER 366 H -0.16 0.01 -0.30 -0.55 8.46 7.46 3glyA1 SER 366 HA -0.07 0.24 0.73 -0.75 4.49 4.63 3glyA1 SER 366 HB2 -0.03 0.00 0.08 -0.04 3.95 3.96 3glyA1 SER 366 HB3 -0.06 0.05 0.03 -0.04 3.93 3.91 3glyA1 SER 367 H -0.07 0.28 -0.35 -0.55 8.46 7.78 3glyA1 SER 367 HA 0.01 0.13 0.45 -0.75 4.49 4.32 3glyA1 SER 367 HB2 0.07 -0.05 0.15 -0.04 3.95 4.08 3glyA1 SER 367 HB3 0.04 -0.01 0.12 -0.04 3.93 4.03 3glyA1 SER 368 H 0.02 0.16 0.18 -0.55 8.46 8.27 3glyA1 SER 368 HA 0.00 0.18 0.38 -0.75 4.49 4.30 3glyA1 SER 368 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 3glyA1 SER 368 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 3glyA1 THR 369 H -0.02 0.07 -0.09 -0.55 8.28 7.70 3glyA1 THR 369 HA -0.30 0.12 0.43 -0.75 4.39 3.89 3glyA1 THR 369 HB -0.36 -0.02 -0.03 -0.04 4.32 3.86 3glyA1 THR 369 HG23 -0.87 0.03 -0.16 -0.04 1.22 0.17 3glyA1 TYR 370 H 0.03 0.08 -0.34 -0.55 8.29 7.51 3glyA1 TYR 370 HA -0.25 0.02 0.36 -0.75 4.56 3.94 3glyA1 TYR 370 HB2 -0.06 0.05 -0.08 -0.04 3.06 2.93 3glyA1 TYR 370 HB3 -0.06 0.18 -0.02 -0.04 2.98 3.04 3glyA1 TYR 370 HD2 -0.06 0.07 -0.28 -0.04 7.15 6.84 3glyA1 TYR 370 HE2 0.05 0.03 -0.24 -0.04 6.85 6.65 3glyA1 SER 371 H 0.08 0.39 -0.28 -0.55 8.46 8.10 3glyA1 SER 371 HA 0.08 0.06 0.38 -0.75 4.49 4.25 3glyA1 SER 371 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 3glyA1 SER 371 HB3 0.04 -0.02 0.03 -0.04 3.93 3.95 3glyA1 SER 372 H -0.18 0.35 -0.31 -0.55 8.46 7.77 3glyA1 SER 372 HA -0.13 0.03 0.42 -0.75 4.49 4.07 3glyA1 SER 372 HB2 -0.67 0.10 0.18 -0.04 3.95 3.51 3glyA1 SER 372 HB3 -0.55 -0.04 0.00 -0.04 3.93 3.30 3glyA1 ILE 373 H -0.44 0.54 -0.10 -0.55 8.25 7.70 3glyA1 ILE 373 HA -0.20 0.06 0.45 -0.75 4.18 3.73 3glyA1 ILE 373 HB -0.43 0.07 0.10 -0.04 1.89 1.58 3glyA1 ILE 373 HG12 -0.14 -0.00 -0.04 -0.04 1.49 1.27 3glyA1 ILE 373 HG13 -0.78 0.00 -0.03 -0.04 1.21 0.37 3glyA1 ILE 373 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.58 3glyA1 ILE 373 HD13 -0.56 -0.02 -0.15 -0.04 0.88 0.11 3glyA1 VAL 374 H -0.29 0.75 -0.00 -0.55 8.24 8.14 3glyA1 VAL 374 HA 0.09 -0.02 0.49 -0.75 4.13 3.93 3glyA1 VAL 374 HB 0.04 -0.03 0.09 -0.04 2.12 2.19 3glyA1 VAL 374 HG13 -0.68 0.03 -0.00 -0.04 0.97 0.28 3glyA1 VAL 374 HG23 -0.05 0.04 -0.01 -0.04 0.95 0.88 3glyA1 SER 375 H -0.04 0.46 -0.33 -0.55 8.46 8.00 3glyA1 SER 375 HA 0.06 0.02 0.40 -0.75 4.49 4.21 3glyA1 SER 375 HB2 -0.01 0.11 0.12 -0.04 3.95 4.13 3glyA1 SER 375 HB3 0.03 -0.07 0.00 -0.04 3.93 3.85 3glyA1 ALA 376 H -0.01 0.44 -0.11 -0.55 8.40 8.17 3glyA1 ALA 376 HA 0.04 0.00 0.52 -0.75 4.34 4.15 3glyA1 ALA 376 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3glyA1 VAL 377 H 0.09 0.60 -0.22 -0.55 8.24 8.15 3glyA1 VAL 377 HA 0.20 0.04 0.45 -0.75 4.13 4.06 3glyA1 VAL 377 HB 0.28 0.09 0.09 -0.04 2.12 2.54 3glyA1 VAL 377 HG13 0.32 -0.02 -0.12 -0.04 0.97 1.11 3glyA1 VAL 377 HG23 0.32 0.02 -0.04 -0.04 0.95 1.21 3glyA1 LYS 378 H 0.15 0.58 -0.09 -0.55 8.42 8.51 3glyA1 LYS 378 HA 0.19 0.00 0.49 -0.75 4.32 4.25 3glyA1 LYS 378 HB2 0.17 0.02 0.13 -0.04 1.87 2.15 3glyA1 LYS 378 HB3 0.13 0.13 0.21 -0.04 1.79 2.21 3glyA1 LYS 378 HG2 0.13 0.01 -0.01 -0.04 1.46 1.55 3glyA1 LYS 378 HG3 0.16 -0.04 -0.22 -0.04 1.46 1.31 3glyA1 LYS 378 HD2 0.37 -0.10 0.07 -0.04 1.69 1.99 3glyA1 LYS 378 HD3 0.24 0.00 0.04 -0.04 1.68 1.92 3glyA1 LYS 378 HE2 0.14 0.00 -0.02 -0.04 2.99 3.07 3glyA1 LYS 378 HE3 0.10 0.00 0.02 -0.04 2.99 3.08 3glyA1 THR 379 H 0.12 0.62 -0.12 -0.55 8.28 8.34 3glyA1 THR 379 HA 0.10 -0.02 0.40 -0.75 4.39 4.12 3glyA1 THR 379 HB 0.08 0.14 0.14 -0.04 4.32 4.64 3glyA1 THR 379 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.18 3glyA1 PHE 380 H 0.24 0.52 -0.21 -0.55 8.34 8.34 3glyA1 PHE 380 HA -0.06 -0.01 0.47 -0.75 4.62 4.26 3glyA1 PHE 380 HB2 -0.01 0.18 0.16 -0.04 3.15 3.44 3glyA1 PHE 380 HB3 0.05 0.12 0.19 -0.04 3.06 3.38 3glyA1 PHE 380 HD2 -0.00 -0.01 -0.10 -0.04 7.28 7.12 3glyA1 PHE 380 HE2 0.13 0.04 -0.32 -0.04 7.38 7.19 3glyA1 PHE 380 HZ 0.28 -0.02 -0.13 -0.04 7.32 7.41 3glyA1 ALA 381 H 0.17 0.68 -0.05 -0.55 8.40 8.65 3glyA1 ALA 381 HA 0.05 -0.01 0.50 -0.75 4.34 4.13 3glyA1 ALA 381 HB3 -0.39 0.03 0.14 -0.04 1.41 1.16 3glyA1 ASP 382 H 0.14 0.72 -0.09 -0.55 8.40 8.63 3glyA1 ASP 382 HA 0.26 -0.02 0.43 -0.75 4.63 4.55 3glyA1 ASP 382 HB2 0.12 0.16 0.12 -0.04 2.71 3.07 3glyA1 ASP 382 HB3 0.11 -0.12 -0.01 -0.04 2.70 2.64 3glyA1 GLY 383 H 0.00 0.49 -0.33 -0.55 8.43 8.05 3glyA1 GLY 383 HA2 -0.04 -0.02 0.47 -0.51 4.01 3.90 3glyA1 GLY 383 HA3 -0.13 0.09 0.34 -0.51 4.01 3.79 3glyA1 PHE 384 H -0.07 0.49 -0.20 -0.55 8.34 8.00 3glyA1 PHE 384 HA -0.04 0.04 0.37 -0.75 4.62 4.23 3glyA1 PHE 384 HB2 -0.10 0.23 0.19 -0.04 3.15 3.43 3glyA1 PHE 384 HB3 -0.04 0.04 0.02 -0.04 3.06 3.04 3glyA1 PHE 384 HD2 -0.21 0.05 0.08 -0.04 7.28 7.16 3glyA1 PHE 384 HE2 -0.64 0.03 -0.04 -0.04 7.38 6.69 3glyA1 PHE 384 HZ -0.19 0.01 -0.04 -0.04 7.32 7.06 3glyA1 VAL 385 H 0.16 0.35 -0.31 -0.55 8.24 7.89 3glyA1 VAL 385 HA 0.15 -0.01 0.40 -0.75 4.13 3.92 3glyA1 VAL 385 HB 0.20 0.14 0.12 -0.04 2.12 2.54 3glyA1 VAL 385 HG13 0.27 -0.02 -0.05 -0.04 0.97 1.13 3glyA1 VAL 385 HG23 0.29 0.03 -0.02 -0.04 0.95 1.21 3glyA1 SER 386 H 0.01 0.50 -0.15 -0.55 8.46 8.27 3glyA1 SER 386 HA -0.17 -0.03 0.42 -0.75 4.49 3.95 3glyA1 SER 386 HB2 -0.06 0.20 0.15 -0.04 3.95 4.19 3glyA1 SER 386 HB3 -0.10 -0.04 0.02 -0.04 3.93 3.77 3glyA1 ILE 387 H -0.05 0.45 -0.35 -0.55 8.25 7.76 3glyA1 ILE 387 HA -0.13 0.06 0.37 -0.75 4.18 3.73 3glyA1 ILE 387 HB 0.06 0.22 0.04 -0.04 1.89 2.17 3glyA1 ILE 387 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.36 3glyA1 ILE 387 HG13 -0.05 0.12 -0.05 -0.04 1.21 1.19 3glyA1 ILE 387 HG23 0.17 -0.04 -0.19 -0.04 0.93 0.83 3glyA1 ILE 387 HD13 -0.02 0.01 -0.47 -0.04 0.88 0.36 3glyA1 VAL 388 H -0.06 0.33 -0.31 -0.55 8.24 7.66 3glyA1 VAL 388 HA -0.10 -0.00 0.37 -0.75 4.13 3.64 3glyA1 VAL 388 HB 0.05 0.24 0.14 -0.04 2.12 2.51 3glyA1 VAL 388 HG13 0.28 -0.02 -0.17 -0.04 0.97 1.01 3glyA1 VAL 388 HG23 0.18 -0.00 -0.02 -0.04 0.95 1.07 3glyA1 GLU 389 H -0.47 0.51 -0.07 -0.55 8.60 8.02 3glyA1 GLU 389 HA -1.87 -0.01 0.37 -0.75 4.29 2.03 3glyA1 GLU 389 HB2 -1.58 -0.04 0.07 -0.04 2.09 0.51 3glyA1 GLU 389 HB3 -0.65 0.09 0.15 -0.04 1.99 1.54 3glyA1 GLU 389 HG2 -0.73 0.07 -0.29 -0.04 2.34 1.35 3glyA1 GLU 389 HG3 -2.10 -0.03 -0.02 -0.04 2.34 0.15 3glyA1 THR 390 H -0.45 0.51 -0.33 -0.55 8.28 7.45 3glyA1 THR 390 HA -0.37 -0.04 0.31 -0.75 4.39 3.53 3glyA1 THR 390 HB -0.63 0.19 0.11 -0.04 4.32 3.94 3glyA1 THR 390 HG23 -0.66 -0.03 -0.09 -0.04 1.22 0.40 3glyA1 HIS 391 H -0.34 0.24 -0.38 -0.55 8.41 7.38 3glyA1 HIS 391 HA -0.10 0.19 0.96 -0.75 4.63 4.92 3glyA1 HIS 391 HB2 -0.72 -0.07 -0.00 -0.04 3.26 2.43 3glyA1 HIS 391 HB3 -0.23 0.05 0.14 -0.04 3.20 3.12 3glyA1 HIS 391 HD2 -0.07 0.06 -0.03 -0.04 6.97 6.88 3glyA1 HIS 391 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.59 3glyA1 ALA 392 H -0.09 0.37 -0.09 -0.55 8.40 8.04 3glyA1 ALA 392 HA -0.11 -0.05 0.56 -0.75 4.34 3.99 3glyA1 ALA 392 HB3 0.13 0.00 0.01 -0.04 1.41 1.50 3glyA1 ALA 393 H -0.01 0.47 0.18 -0.55 8.40 8.49 3glyA1 ALA 393 HA 0.02 0.17 0.55 -0.75 4.34 4.32 3glyA1 ALA 393 HB3 0.01 -0.09 0.15 -0.04 1.41 1.44 3glyA1 SER 394 H 0.03 0.14 0.17 -0.55 8.46 8.25 3glyA1 SER 394 HA 0.07 0.20 0.30 -0.75 4.49 4.31 3glyA1 SER 394 HB2 0.03 0.03 0.06 -0.04 3.95 4.04 3glyA1 SER 394 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 3glyA1 ASN 395 H 0.04 -0.02 -0.19 -0.55 8.53 7.82 3glyA1 ASN 395 HA 0.05 0.24 0.70 -0.75 4.76 4.99 3glyA1 ASN 395 HB2 0.05 0.06 0.13 -0.04 2.88 3.08 3glyA1 ASN 395 HB3 0.04 0.01 0.04 -0.04 2.79 2.83 3glyA1 ASN 395 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 3glyA1 ASN 395 HD22 0.05 0.05 -0.00 -0.04 7.74 7.80 3glyA1 GLY 396 H 0.10 0.49 -0.57 -0.55 8.43 7.91 3glyA1 GLY 396 HA2 0.18 0.12 0.19 -0.51 4.01 3.99 3glyA1 GLY 396 HA3 0.07 0.15 0.62 -0.51 4.01 4.34 3glyA1 SER 397 H 0.07 -0.11 -0.27 -0.55 8.46 7.60 3glyA1 SER 397 HA 0.23 0.08 0.43 -0.75 4.49 4.48 3glyA1 SER 397 HB2 0.03 -0.08 0.05 -0.04 3.95 3.91 3glyA1 SER 397 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.91 3glyA1 LEU 398 H 0.03 0.20 0.19 -0.55 8.37 8.24 3glyA1 LEU 398 HA -0.62 0.15 0.95 -0.75 4.35 4.07 3glyA1 LEU 398 HB2 -0.88 -0.07 0.12 -0.04 1.64 0.76 3glyA1 LEU 398 HB3 -0.81 0.03 0.02 -0.04 1.64 0.85 3glyA1 LEU 398 HG -0.09 0.17 -0.07 -0.04 1.64 1.61 3glyA1 LEU 398 HD13 -0.18 -0.03 -0.13 -0.04 0.93 0.55 3glyA1 LEU 398 HD23 -0.41 0.01 -0.08 -0.04 0.89 0.37 3glyA1 SER 399 H -0.39 0.23 0.09 -0.55 8.46 7.85 3glyA1 SER 399 HA -0.15 0.05 0.53 -0.75 4.49 4.16 3glyA1 SER 399 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 3glyA1 SER 399 HB3 0.16 0.16 -0.02 -0.04 3.93 4.19 3glyA1 GLU 400 H -0.23 0.42 0.18 -0.55 8.60 8.42 3glyA1 GLU 400 HA -0.21 0.02 0.61 -0.75 4.29 3.95 3glyA1 GLU 400 HB2 -0.35 0.03 0.18 -0.04 2.09 1.90 3glyA1 GLU 400 HB3 -0.58 0.01 0.22 -0.04 1.99 1.60 3glyA1 GLU 400 HG2 -2.03 0.02 -0.19 -0.04 2.34 0.10 3glyA1 GLU 400 HG3 -0.78 -0.05 0.06 -0.04 2.34 1.53 3glyA1 GLN 401 H -0.34 0.35 0.18 -0.55 8.47 8.11 3glyA1 GLN 401 HA -0.46 0.18 0.90 -0.75 4.36 4.23 3glyA1 GLN 401 HB2 -0.48 -0.04 -0.20 -0.04 2.15 1.39 3glyA1 GLN 401 HB3 -0.46 0.13 -0.08 -0.04 2.02 1.57 3glyA1 GLN 401 HG2 -1.73 0.06 -0.19 -0.04 2.40 0.51 3glyA1 GLN 401 HG3 -1.11 -0.17 -0.22 -0.04 2.39 0.85 3glyA1 GLN 401 HE21 -0.24 -0.02 -0.19 -0.04 6.97 6.47 3glyA1 GLN 401 HE22 -0.44 -0.07 -0.09 -0.04 7.69 7.05 3glyA1 PHE 402 H -0.53 0.63 0.09 -0.55 8.34 7.98 3glyA1 PHE 402 HA -0.23 0.27 0.45 -0.75 4.62 4.35 3glyA1 PHE 402 HB2 -0.35 0.22 -0.13 -0.04 3.15 2.85 3glyA1 PHE 402 HB3 -0.34 0.03 -0.21 -0.04 3.06 2.49 3glyA1 PHE 402 HD2 -1.10 -0.04 -0.30 -0.04 7.28 5.81 3glyA1 PHE 402 HE2 -0.45 -0.00 -0.33 -0.04 7.38 6.55 3glyA1 PHE 402 HZ -0.20 -0.06 -0.14 -0.04 7.32 6.88 3glyA1 ASP 403 H -0.11 0.72 -0.03 -0.55 8.40 8.44 3glyA1 ASP 403 HA -0.24 0.06 0.51 -0.75 4.63 4.20 3glyA1 ASP 403 HB2 -0.12 0.25 0.09 -0.04 2.71 2.88 3glyA1 ASP 403 HB3 -0.11 -0.27 0.17 -0.04 2.70 2.44 3glyA1 LYS 404 H -0.27 0.23 0.22 -0.55 8.42 8.04 3glyA1 LYS 404 HA -0.55 0.13 0.41 -0.75 4.32 3.55 3glyA1 LYS 404 HB2 -0.14 -0.00 0.23 -0.04 1.87 1.92 3glyA1 LYS 404 HB3 -0.40 0.11 0.27 -0.04 1.79 1.73 3glyA1 LYS 404 HG2 -0.10 -0.20 0.06 -0.04 1.46 1.18 3glyA1 LYS 404 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 3glyA1 LYS 404 HD2 -0.07 0.17 0.02 -0.04 1.69 1.77 3glyA1 LYS 404 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.57 3glyA1 LYS 404 HE2 0.07 -0.10 0.11 -0.04 2.99 3.02 3glyA1 LYS 404 HE3 0.23 -0.04 0.14 -0.04 2.99 3.28 3glyA1 SER 405 H -0.12 -0.12 -0.32 -0.55 8.46 7.36 3glyA1 SER 405 HA -0.04 0.15 0.94 -0.75 4.49 4.79 3glyA1 SER 405 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.88 3glyA1 SER 405 HB3 -0.02 0.08 0.02 -0.04 3.93 3.96 3glyA1 ASP 406 H -0.08 -0.10 0.03 -0.55 8.40 7.71 3glyA1 ASP 406 HA -0.02 0.33 0.87 -0.75 4.63 5.05 3glyA1 ASP 406 HB2 -0.02 0.08 0.13 -0.04 2.71 2.87 3glyA1 ASP 406 HB3 -0.03 0.01 -0.05 -0.04 2.70 2.59 3glyA1 GLY 407 H -0.14 0.24 -0.04 -0.55 8.43 7.95 3glyA1 GLY 407 HA2 -0.19 0.08 0.25 -0.51 4.01 3.64 3glyA1 GLY 407 HA3 -0.40 0.16 0.34 -0.51 4.01 3.61 3glyA1 ASP 408 H -0.05 -0.09 -0.33 -0.55 8.40 7.38 3glyA1 ASP 408 HA 0.01 0.17 0.51 -0.75 4.63 4.58 3glyA1 ASP 408 HB2 -0.05 -0.12 0.04 -0.04 2.71 2.54 3glyA1 ASP 408 HB3 -0.03 0.09 0.07 -0.04 2.70 2.79 3glyA1 GLU 409 H 0.01 0.11 0.21 -0.55 8.60 8.38 3glyA1 GLU 409 HA 0.07 0.24 0.61 -0.75 4.29 4.46 3glyA1 GLU 409 HB2 -0.02 -0.06 0.16 -0.04 2.09 2.13 3glyA1 GLU 409 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 3glyA1 GLU 409 HG2 0.26 0.10 0.10 -0.04 2.34 2.76 3glyA1 GLU 409 HG3 0.07 0.11 0.13 -0.04 2.34 2.62 3glyA1 LEU 410 H -0.13 0.52 0.20 -0.55 8.37 8.41 3glyA1 LEU 410 HA -0.22 0.11 0.45 -0.75 4.35 3.93 3glyA1 LEU 410 HB2 -0.24 -0.02 0.10 -0.04 1.64 1.43 3glyA1 LEU 410 HB3 -0.17 0.12 -0.44 -0.04 1.64 1.11 3glyA1 LEU 410 HG -0.42 -0.07 -0.32 -0.04 1.64 0.79 3glyA1 LEU 410 HD13 -0.20 0.01 -0.06 -0.04 0.93 0.65 3glyA1 LEU 410 HD23 -0.23 0.02 -0.51 -0.04 0.89 0.14 3glyA1 SER 411 H -0.54 0.14 0.11 -0.55 8.46 7.62 3glyA1 SER 411 HA -0.85 0.07 0.30 -0.75 4.49 3.26 3glyA1 SER 411 HB2 -1.19 0.02 -0.04 -0.04 3.95 2.70 3glyA1 SER 411 HB3 -0.64 0.06 0.07 -0.04 3.93 3.38 3glyA1 ALA 412 H -0.55 0.03 0.16 -0.55 8.40 7.50 3glyA1 ALA 412 HA -0.30 0.08 0.42 -0.75 4.34 3.79 3glyA1 ALA 412 HB3 -0.69 0.00 0.07 -0.04 1.41 0.74 3glyA1 ARG 413 H -0.16 0.11 0.17 -0.55 8.46 8.03 3glyA1 ARG 413 HA -0.14 0.05 0.55 -0.75 4.34 4.05 3glyA1 ARG 413 HB2 -0.16 -0.04 0.07 -0.04 1.90 1.73 3glyA1 ARG 413 HB3 -0.14 0.08 0.08 -0.04 1.80 1.77 3glyA1 ARG 413 HG2 -0.13 -0.04 0.04 -0.04 1.67 1.50 3glyA1 ARG 413 HG3 -0.16 0.03 -0.22 -0.04 1.67 1.27 3glyA1 ARG 413 HD2 -0.25 -0.00 -0.05 -0.04 3.22 2.87 3glyA1 ARG 413 HD3 -0.16 0.02 -0.01 -0.04 3.22 3.03 3glyA1 ASP 414 H -0.08 0.06 -0.03 -0.55 8.40 7.80 3glyA1 ASP 414 HA 0.19 0.12 0.34 -0.75 4.63 4.53 3glyA1 ASP 414 HB2 -0.13 0.02 -0.15 -0.04 2.71 2.41 3glyA1 ASP 414 HB3 0.34 0.07 0.10 -0.04 2.70 3.16 3glyA1 LEU 415 H -0.08 0.30 0.01 -0.55 8.37 8.05 3glyA1 LEU 415 HA 0.17 0.26 0.72 -0.75 4.35 4.75 3glyA1 LEU 415 HB2 -0.01 0.08 -0.10 -0.04 1.64 1.57 3glyA1 LEU 415 HB3 -0.03 -0.00 -0.02 -0.04 1.64 1.55 3glyA1 LEU 415 HG 0.25 -0.16 0.01 -0.04 1.64 1.70 3glyA1 LEU 415 HD13 0.28 0.03 -0.04 -0.04 0.93 1.16 3glyA1 LEU 415 HD23 0.12 -0.04 0.01 -0.04 0.89 0.94 3glyA1 THR 416 H 0.26 0.83 0.46 -0.55 8.28 9.28 3glyA1 THR 416 HA 0.40 0.05 0.38 -0.75 4.39 4.47 3glyA1 THR 416 HB 0.21 -0.13 0.13 -0.04 4.32 4.49 3glyA1 THR 416 HG23 0.14 -0.02 -0.03 -0.04 1.22 1.27 3glyA1 TRP 417 H 0.38 0.14 -0.11 -0.55 7.97 7.83 3glyA1 TRP 417 HA 0.10 0.08 0.41 -0.75 4.62 4.46 3glyA1 TRP 417 HB2 0.09 0.01 0.10 -0.04 3.23 3.38 3glyA1 TRP 417 HB3 0.13 -0.01 0.07 -0.04 3.23 3.38 3glyA1 TRP 417 HD1 0.11 -0.03 0.04 -0.04 7.22 7.31 3glyA1 TRP 417 HE1 0.11 0.07 -0.06 -0.04 10.20 10.27 3glyA1 TRP 417 HE3 0.12 0.01 -0.01 -0.04 7.59 7.67 3glyA1 TRP 417 HZ2 -0.13 0.03 -0.08 -0.04 7.44 7.22 3glyA1 TRP 417 HZ3 0.11 0.04 -0.04 -0.04 7.13 7.21 3glyA1 TRP 417 HH2 -0.44 -0.05 -0.08 -0.04 7.19 6.58 3glyA1 SER 418 H 0.12 0.14 -0.31 -0.55 8.46 7.87 3glyA1 SER 418 HA -0.01 -0.10 0.28 -0.75 4.49 3.91 3glyA1 SER 418 HB2 -0.36 0.27 0.06 -0.04 3.95 3.88 3glyA1 SER 418 HB3 -0.28 -0.03 -0.08 -0.04 3.93 3.49 3glyA1 TYR 419 H -0.01 0.43 -0.17 -0.55 8.29 7.99 3glyA1 TYR 419 HA 0.06 0.04 0.50 -0.75 4.56 4.40 3glyA1 TYR 419 HB2 0.09 0.09 0.09 -0.04 3.06 3.29 3glyA1 TYR 419 HB3 0.04 0.01 0.06 -0.04 2.98 3.05 3glyA1 TYR 419 HD2 0.07 0.01 -0.11 -0.04 7.15 7.08 3glyA1 TYR 419 HE2 0.10 0.09 -0.11 -0.04 6.85 6.89 3glyA1 ALA 420 H 0.27 0.59 -0.00 -0.55 8.40 8.71 3glyA1 ALA 420 HA 0.16 0.05 0.52 -0.75 4.34 4.32 3glyA1 ALA 420 HB3 0.24 0.02 0.04 -0.04 1.41 1.66 3glyA1 ALA 421 H 0.26 0.56 -0.20 -0.55 8.40 8.47 3glyA1 ALA 421 HA 0.23 0.02 0.47 -0.75 4.34 4.31 3glyA1 ALA 421 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 3glyA1 LEU 422 H 0.14 0.33 -0.30 -0.55 8.37 7.99 3glyA1 LEU 422 HA 0.14 0.02 0.49 -0.75 4.35 4.25 3glyA1 LEU 422 HB2 0.12 0.01 0.07 -0.04 1.64 1.79 3glyA1 LEU 422 HB3 0.12 0.16 0.18 -0.04 1.64 2.06 3glyA1 LEU 422 HG 0.04 0.02 -0.07 -0.04 1.64 1.60 3glyA1 LEU 422 HD13 -0.03 -0.02 -0.31 -0.04 0.93 0.52 3glyA1 LEU 422 HD23 0.16 -0.02 -0.04 -0.04 0.89 0.96 3glyA1 LEU 423 H 0.12 0.49 -0.08 -0.55 8.37 8.35 3glyA1 LEU 423 HA 0.04 0.03 0.43 -0.75 4.35 4.10 3glyA1 LEU 423 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 3glyA1 LEU 423 HB3 0.05 0.00 -0.05 -0.04 1.64 1.61 3glyA1 LEU 423 HG 0.07 0.07 0.03 -0.04 1.64 1.77 3glyA1 LEU 423 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 3glyA1 LEU 423 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 3glyA1 THR 424 H 0.13 0.45 -0.19 -0.55 8.28 8.12 3glyA1 THR 424 HA 0.08 0.11 0.61 -0.75 4.39 4.44 3glyA1 THR 424 HB 0.12 0.02 0.02 -0.04 4.32 4.44 3glyA1 THR 424 HG23 0.16 0.04 0.02 -0.04 1.22 1.40 3glyA1 ALA 425 H 0.12 0.41 -0.23 -0.55 8.40 8.15 3glyA1 ALA 425 HA 0.16 0.00 0.33 -0.75 4.34 4.08 3glyA1 ALA 425 HB3 0.19 0.02 0.10 -0.04 1.41 1.67 3glyA1 ASN 426 H 0.07 0.53 -0.21 -0.55 8.53 8.37 3glyA1 ASN 426 HA -0.04 -0.01 0.44 -0.75 4.76 4.41 3glyA1 ASN 426 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 3glyA1 ASN 426 HB3 0.01 0.08 0.11 -0.04 2.79 2.95 3glyA1 ASN 426 HD21 -0.03 -0.03 -0.12 -0.04 7.03 6.82 3glyA1 ASN 426 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.62 3glyA1 ASN 427 H 0.02 0.52 -0.18 -0.55 8.53 8.35 3glyA1 ASN 427 HA -0.00 -0.01 0.42 -0.75 4.76 4.41 3glyA1 ASN 427 HB2 0.04 0.07 0.24 -0.04 2.88 3.18 3glyA1 ASN 427 HB3 0.03 0.18 -0.02 -0.04 2.79 2.94 3glyA1 ASN 427 HD21 0.03 -0.09 -0.07 -0.04 7.03 6.86 3glyA1 ASN 427 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.67 3glyA1 ARG 428 H 0.02 0.59 -0.15 -0.55 8.46 8.37 3glyA1 ARG 428 HA -0.00 0.09 0.36 -0.75 4.34 4.04 3glyA1 ARG 428 HB2 0.09 0.02 0.07 -0.04 1.90 2.03 3glyA1 ARG 428 HB3 0.02 -0.08 -0.10 -0.04 1.80 1.60 3glyA1 ARG 428 HG2 0.06 0.31 0.08 -0.04 1.67 2.08 3glyA1 ARG 428 HG3 0.01 -0.10 -0.04 -0.04 1.67 1.51 3glyA1 ARG 428 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.07 3glyA1 ARG 428 HD3 0.05 0.21 -0.02 -0.04 3.22 3.42 3glyA1 ARG 429 H -0.21 0.50 -0.30 -0.55 8.46 7.90 3glyA1 ARG 429 HA -0.85 -0.04 0.43 -0.75 4.34 3.12 3glyA1 ARG 429 HB2 -0.99 0.01 0.10 -0.04 1.90 0.97 3glyA1 ARG 429 HB3 -0.29 0.18 0.13 -0.04 1.80 1.78 3glyA1 ARG 429 HG2 -0.21 0.01 -0.16 -0.04 1.67 1.27 3glyA1 ARG 429 HG3 -0.60 -0.05 0.05 -0.04 1.67 1.03 3glyA1 ARG 429 HD2 -0.19 -0.03 -0.05 -0.04 3.22 2.92 3glyA1 ARG 429 HD3 -0.09 0.00 -0.05 -0.04 3.22 3.04 3glyA1 ASN 430 H -0.09 0.39 -0.42 -0.55 8.53 7.87 3glyA1 ASN 430 HA -0.02 0.07 0.70 -0.75 4.76 4.76 3glyA1 ASN 430 HB2 -0.02 0.12 0.11 -0.04 2.88 3.05 3glyA1 ASN 430 HB3 0.00 -0.07 0.13 -0.04 2.79 2.81 3glyA1 ASN 430 HD21 -0.02 -0.09 -0.07 -0.04 7.03 6.80 3glyA1 ASN 430 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.60 3glyA1 SER 431 H 0.02 0.40 -0.44 -0.55 8.46 7.90 3glyA1 SER 431 HA 0.14 0.03 0.22 -0.75 4.49 4.13 3glyA1 SER 431 HB2 0.11 0.17 0.16 -0.04 3.95 4.35 3glyA1 SER 431 HB3 0.26 -0.08 0.17 -0.04 3.93 4.24 3glyA1 VAL 432 H 0.01 0.67 -0.12 -0.55 8.24 8.26 3glyA1 VAL 432 HA 0.03 0.08 0.70 -0.75 4.13 4.19 3glyA1 VAL 432 HB 0.02 -0.05 0.09 -0.04 2.12 2.13 3glyA1 VAL 432 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 3glyA1 VAL 432 HG23 0.02 0.01 -0.11 -0.04 0.95 0.82 3glyA1 VAL 433 H -0.02 0.19 0.09 -0.55 8.24 7.95 3glyA1 VAL 433 HA 0.04 0.16 0.72 -0.75 4.13 4.30 3glyA1 VAL 433 HB -0.15 0.04 0.03 -0.04 2.12 2.01 3glyA1 VAL 433 HG13 -0.55 -0.01 -0.27 -0.04 0.97 0.11 3glyA1 VAL 433 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.70 3glyA1 PRO 434 HA 0.04 0.11 0.55 -0.51 4.44 4.63 3glyA1 PRO 434 HB2 0.07 0.15 -0.02 -0.04 2.28 2.44 3glyA1 PRO 434 HB3 0.09 -0.04 0.06 -0.04 2.02 2.08 3glyA1 PRO 434 HG2 -0.06 0.08 -0.03 -0.04 2.03 1.98 3glyA1 PRO 434 HG3 0.14 0.05 0.03 -0.04 2.03 2.21 3glyA1 PRO 434 HD2 0.03 0.04 0.15 -0.04 3.68 3.85 3glyA1 PRO 434 HD3 0.15 0.14 0.16 -0.04 3.65 4.06 3glyA1 PRO 435 HA 0.02 -0.01 0.41 -0.51 4.44 4.34 3glyA1 PRO 435 HB2 0.08 0.07 0.03 -0.04 2.28 2.42 3glyA1 PRO 435 HB3 0.06 -0.01 0.11 -0.04 2.02 2.14 3glyA1 PRO 435 HG2 0.10 0.02 0.07 -0.04 2.03 2.18 3glyA1 PRO 435 HG3 0.07 0.07 0.07 -0.04 2.03 2.20 3glyA1 PRO 435 HD2 0.07 0.09 0.16 -0.04 3.68 3.97 3glyA1 PRO 435 HD3 0.06 0.12 0.23 -0.04 3.65 4.03 3glyA1 SER 436 H -0.01 0.05 0.17 -0.55 8.46 8.12 3glyA1 SER 436 HA -0.11 0.06 0.52 -0.75 4.49 4.21 3glyA1 SER 436 HB2 -0.11 0.07 0.12 -0.04 3.95 3.99 3glyA1 SER 436 HB3 -0.05 0.07 0.10 -0.04 3.93 4.01 3glyA1 TRP 437 H -0.32 -0.04 0.18 -0.55 7.97 7.24 3glyA1 TRP 437 HA -0.02 0.29 0.83 -0.75 4.62 4.97 3glyA1 TRP 437 HB2 -0.03 0.01 0.13 -0.04 3.23 3.29 3glyA1 TRP 437 HB3 -0.02 0.15 -0.06 -0.04 3.23 3.26 3glyA1 TRP 437 HD1 -0.05 0.18 -0.15 -0.04 7.22 7.15 3glyA1 TRP 437 HE1 -0.01 0.42 -0.39 -0.04 10.20 10.19 3glyA1 TRP 437 HE3 -0.07 -0.00 -0.21 -0.04 7.59 7.26 3glyA1 TRP 437 HZ2 0.06 0.16 0.03 -0.04 7.44 7.65 3glyA1 TRP 437 HZ3 -0.12 0.04 -0.14 -0.04 7.13 6.87 3glyA1 TRP 437 HH2 0.19 0.07 -0.05 -0.04 7.19 7.36 3glyA1 GLY 438 H -0.26 -0.04 0.02 -0.55 8.43 7.59 3glyA1 GLY 438 HA2 -0.16 0.02 0.22 -0.51 4.01 3.57 3glyA1 GLY 438 HA3 -0.05 0.25 0.47 -0.51 4.01 4.17 3glyA1 GLU 439 H -1.05 0.00 -0.01 -0.55 8.60 7.00 3glyA1 GLU 439 HA -0.99 0.21 0.21 -0.75 4.29 2.97 3glyA1 GLU 439 HB2 -1.95 0.11 0.07 -0.04 2.09 0.28 3glyA1 GLU 439 HB3 -0.67 -0.08 0.06 -0.04 1.99 1.25 3glyA1 GLU 439 HG2 -0.20 0.09 -0.03 -0.04 2.34 2.16 3glyA1 GLU 439 HG3 -0.18 0.11 0.01 -0.04 2.34 2.24 3glyA1 THR 440 H -0.29 0.02 -0.40 -0.55 8.28 7.06 3glyA1 THR 440 HA -0.12 0.07 0.35 -0.75 4.39 3.93 3glyA1 THR 440 HB -0.08 0.05 0.05 -0.04 4.32 4.30 3glyA1 THR 440 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 3glyA1 SER 441 H -0.11 0.47 -0.34 -0.55 8.46 7.93 3glyA1 SER 441 HA -0.03 0.21 0.96 -0.75 4.49 4.87 3glyA1 SER 441 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 3glyA1 SER 441 HB3 -0.02 0.00 0.11 -0.04 3.93 3.98 3glyA1 ALA 442 H -0.05 0.42 -0.30 -0.55 8.40 7.93 3glyA1 ALA 442 HA 0.09 0.13 0.66 -0.75 4.34 4.47 3glyA1 ALA 442 HB3 0.16 0.01 -0.03 -0.04 1.41 1.52 3glyA1 SER 443 H 0.02 0.08 -0.06 -0.55 8.46 7.95 3glyA1 SER 443 HA 0.07 0.28 0.83 -0.75 4.49 4.91 3glyA1 SER 443 HB2 0.00 -0.17 0.06 -0.04 3.95 3.81 3glyA1 SER 443 HB3 -0.01 0.13 -0.10 -0.04 3.93 3.91 3glyA1 SER 444 H 0.03 0.05 -0.09 -0.55 8.46 7.91 3glyA1 SER 444 HA 0.01 0.02 0.53 -0.75 4.49 4.30 3glyA1 SER 444 HB2 0.01 -0.01 0.01 -0.04 3.95 3.91 3glyA1 SER 444 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 3glyA1 VAL 445 H 0.01 0.09 0.15 -0.55 8.24 7.94 3glyA1 VAL 445 HA 0.02 0.17 0.59 -0.75 4.13 4.16 3glyA1 VAL 445 HB 0.02 -0.08 0.09 -0.04 2.12 2.10 3glyA1 VAL 445 HG13 0.05 0.06 -0.10 -0.04 0.97 0.94 3glyA1 VAL 445 HG23 0.01 0.01 -0.05 -0.04 0.95 0.87 3glyA1 PRO 446 HA 0.03 0.02 0.38 -0.51 4.44 4.37 3glyA1 PRO 446 HB2 0.05 0.06 -0.12 -0.04 2.28 2.23 3glyA1 PRO 446 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 3glyA1 PRO 446 HG2 0.04 0.08 -0.09 -0.04 2.03 2.02 3glyA1 PRO 446 HG3 0.04 0.03 0.02 -0.04 2.03 2.07 3glyA1 PRO 446 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 3glyA1 PRO 446 HD3 0.03 0.22 0.30 -0.04 3.65 4.15 3glyA1 GLY 447 H 0.03 0.10 0.13 -0.55 8.43 8.15 3glyA1 GLY 447 HA2 0.03 0.09 0.38 -0.51 4.01 4.01 3glyA1 GLY 447 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 3glyA1 THR 448 H 0.04 0.10 -0.18 -0.55 8.28 7.69 3glyA1 THR 448 HA 0.05 0.15 0.78 -0.75 4.39 4.61 3glyA1 THR 448 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 3glyA1 THR 448 HG23 0.04 0.03 -0.13 -0.04 1.22 1.11 3glyA1 CYS 449 H 0.07 0.16 0.06 -0.55 8.50 8.23 3glyA1 CYS 449 HA 0.10 0.10 0.58 -0.75 4.58 4.61 3glyA1 CYS 449 HB2 0.11 -0.02 -0.04 -0.04 2.97 2.98 3glyA1 CYS 449 HB3 0.16 0.06 -0.08 -0.04 2.97 3.08 3glyA1 ALA 450 H 0.14 0.21 0.17 -0.55 8.40 8.38 3glyA1 ALA 450 HA 0.06 0.14 0.79 -0.75 4.34 4.59 3glyA1 ALA 450 HB3 0.09 0.02 -0.08 -0.04 1.41 1.40 3glyA1 ALA 451 H 0.02 0.17 0.08 -0.55 8.40 8.12 3glyA1 ALA 451 HA -0.08 0.12 0.64 -0.75 4.34 4.26 3glyA1 ALA 451 HB3 -0.10 0.01 0.13 -0.04 1.41 1.42 3glyA1 THR 452 H -0.04 0.31 0.13 -0.55 8.28 8.13 3glyA1 THR 452 HA -0.06 0.11 0.58 -0.75 4.39 4.27 3glyA1 THR 452 HB 0.09 -0.05 -0.43 -0.04 4.32 3.89 3glyA1 THR 452 HG23 0.31 0.04 -0.20 -0.04 1.22 1.34 3glyA1 SER 453 H 0.03 0.32 0.23 -0.55 8.46 8.49 3glyA1 SER 453 HA 0.15 0.20 0.56 -0.75 4.49 4.64 3glyA1 SER 453 HB2 -0.17 0.18 0.24 -0.04 3.95 4.16 3glyA1 SER 453 HB3 -0.24 0.01 -0.24 -0.04 3.93 3.41 3glyA1 ALA 454 H 0.07 0.65 0.08 -0.55 8.40 8.66 3glyA1 ALA 454 HA 0.05 0.09 0.67 -0.75 4.34 4.40 3glyA1 ALA 454 HB3 0.20 0.01 -0.01 -0.04 1.41 1.57 3glyA1 SER 455 H -0.04 0.14 0.11 -0.55 8.46 8.13 3glyA1 SER 455 HA -0.22 0.13 0.71 -0.75 4.49 4.35 3glyA1 SER 455 HB2 -0.11 0.01 0.06 -0.04 3.95 3.87 3glyA1 SER 455 HB3 -0.10 -0.01 0.13 -0.04 3.93 3.91 3glyA1 GLY 456 H -0.61 0.16 0.04 -0.55 8.43 7.48 3glyA1 GLY 456 HA2 -1.32 0.11 0.75 -0.51 4.01 3.04 3glyA1 GLY 456 HA3 -2.11 -0.04 0.41 -0.51 4.01 1.77 3glyA1 THR 457 H -1.07 0.30 0.19 -0.55 8.28 7.15 3glyA1 THR 457 HA -0.36 0.08 0.64 -0.75 4.39 3.99 3glyA1 THR 457 HB -0.29 0.08 -0.31 -0.04 4.32 3.76 3glyA1 THR 457 HG23 -0.16 -0.01 -0.11 -0.04 1.22 0.90 3glyA1 TYR 458 H -0.06 0.24 0.16 -0.55 8.29 8.08 3glyA1 TYR 458 HA -0.08 0.19 0.88 -0.75 4.56 4.80 3glyA1 TYR 458 HB2 -0.05 -0.02 0.04 -0.04 3.06 2.99 3glyA1 TYR 458 HB3 -0.03 -0.01 -0.12 -0.04 2.98 2.77 3glyA1 TYR 458 HD2 -0.04 0.00 -0.02 -0.04 7.15 7.05 3glyA1 TYR 458 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 3glyA1 SER 459 H 0.05 0.33 0.10 -0.55 8.46 8.39 3glyA1 SER 459 HA 0.02 0.02 0.59 -0.75 4.49 4.36 3glyA1 SER 459 HB2 -0.02 0.05 -0.28 -0.04 3.95 3.66 3glyA1 SER 459 HB3 -0.04 0.03 -0.08 -0.04 3.93 3.80 3glyA1 SER 460 H -0.00 0.11 0.11 -0.55 8.46 8.13 3glyA1 SER 460 HA -0.02 0.08 0.58 -0.75 4.49 4.38 3glyA1 SER 460 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.93 3glyA1 SER 460 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.96 3glyA1 VAL 461 H -0.04 0.19 0.22 -0.55 8.24 8.06 3glyA1 VAL 461 HA -0.04 0.18 0.90 -0.75 4.13 4.41 3glyA1 VAL 461 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 3glyA1 VAL 461 HG13 -0.06 0.02 -0.14 -0.04 0.97 0.75 3glyA1 VAL 461 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.65 3glyA1 THR 462 H -0.05 0.26 0.16 -0.55 8.28 8.10 3glyA1 THR 462 HA -0.05 0.17 0.80 -0.75 4.39 4.55 3glyA1 THR 462 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 3glyA1 THR 462 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 3glyA1 VAL 463 H -0.06 0.24 0.02 -0.55 8.24 7.89 3glyA1 VAL 463 HA -0.17 0.11 0.73 -0.75 4.13 4.05 3glyA1 VAL 463 HB -0.06 0.04 0.13 -0.04 2.12 2.18 3glyA1 VAL 463 HG13 -0.41 -0.00 -0.18 -0.04 0.97 0.34 3glyA1 VAL 463 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.66 3glyA1 THR 464 H -0.10 0.23 0.04 -0.55 8.28 7.91 3glyA1 THR 464 HA -0.03 0.09 0.47 -0.75 4.39 4.17 3glyA1 THR 464 HB -0.04 0.00 0.04 -0.04 4.32 4.29 3glyA1 THR 464 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 3glyA1 SER 465 H -0.11 0.21 0.04 -0.55 8.46 8.05 3glyA1 SER 465 HA 0.05 0.13 0.56 -0.75 4.49 4.48 3glyA1 SER 465 HB2 0.01 0.01 -0.35 -0.04 3.95 3.58 3glyA1 SER 465 HB3 0.01 -0.04 -0.20 -0.04 3.93 3.66 3glyA1 TRP 466 H 0.26 0.20 0.10 -0.55 7.97 7.98 3glyA1 TRP 466 HA 0.05 0.13 0.72 -0.75 4.62 4.77 3glyA1 TRP 466 HB2 0.04 -0.04 0.10 -0.04 3.23 3.28 3glyA1 TRP 466 HB3 0.04 0.13 0.01 -0.04 3.23 3.37 3glyA1 TRP 466 HD1 0.04 -0.00 -0.10 -0.04 7.22 7.11 3glyA1 TRP 466 HE1 0.02 0.06 -0.03 -0.04 10.20 10.21 3glyA1 TRP 466 HE3 0.09 0.07 0.05 -0.04 7.59 7.76 3glyA1 TRP 466 HZ2 0.06 -0.02 -0.03 -0.04 7.44 7.41 3glyA1 TRP 466 HZ3 0.24 -0.03 -0.04 -0.04 7.13 7.26 3glyA1 TRP 466 HH2 0.35 -0.01 -0.07 -0.04 7.19 7.42 3glyA1 PRO 467 HA 0.14 0.07 0.44 -0.51 4.44 4.58 3glyA1 PRO 467 HB2 0.20 0.08 -0.09 -0.04 2.28 2.43 3glyA1 PRO 467 HB3 0.15 0.03 0.06 -0.04 2.02 2.22 3glyA1 PRO 467 HG2 0.25 0.03 -0.01 -0.04 2.03 2.26 3glyA1 PRO 467 HG3 0.23 -0.04 0.05 -0.04 2.03 2.22 3glyA1 PRO 467 HD2 0.46 0.08 0.25 -0.04 3.68 4.43 3glyA1 PRO 467 HD3 0.07 0.18 0.16 -0.04 3.65 4.02 3glyA1 SER 468 H 0.13 0.12 0.08 -0.55 8.46 8.24 3glyA1 SER 468 HA 0.09 0.11 0.49 -0.75 4.49 4.42 3glyA1 SER 468 HB2 0.10 -0.02 0.18 -0.04 3.95 4.17 3glyA1 SER 468 HB3 0.08 0.04 0.04 -0.04 3.93 4.05 3glyA1 ILE 469 H 0.03 0.36 0.24 -0.55 8.25 8.33 3glyA1 ILE 469 HA -0.23 0.06 0.49 -0.75 4.18 3.74 3glyA1 ILE 469 HB -0.06 -0.03 0.03 -0.04 1.89 1.78 3glyA1 ILE 469 HG12 -0.97 -0.01 -0.08 -0.04 1.49 0.39 3glyA1 ILE 469 HG13 -0.05 0.15 -0.14 -0.04 1.21 1.13 3glyA1 ILE 469 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.66 3glyA1 ILE 469 HD13 0.17 -0.02 -0.03 -0.04 0.88 0.96 3glyA1 VAL 470 H 0.26 0.26 0.19 -0.55 8.24 8.40 3glyA1 VAL 470 HA 0.13 0.08 0.73 -0.75 4.13 4.32 3glyA1 VAL 470 HB 0.21 0.02 0.09 -0.04 2.12 2.41 3glyA1 VAL 470 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.97 3glyA1 VAL 470 HG23 0.10 0.02 -0.20 -0.04 0.95 0.83 3glyA1 ALA 471 H 0.15 0.27 0.03 -0.55 8.40 8.30 3glyA1 ALA 471 HA 0.37 0.27 0.59 -0.75 4.34 4.82 3glyA1 ALA 471 HB3 0.11 0.03 -0.03 -0.04 1.41 1.49