============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 68 rings ring int. center anis. iso. PHE 20 1.000 63.299 37.906 -7.463 -99.200 -91.000 PHE 22 1.000 67.765 29.123 -13.103 -99.200 -91.000 HIS 29 0.900 60.374 22.240 -10.637 -99.200 -91.000 PHE 33 1.000 78.602 22.634 -3.590 -99.200 -91.000 HIS 35 0.900 84.151 25.580 -3.024 -99.200 -91.000 HIS 37 0.900 88.290 33.215 -2.917 -99.200 -91.000 PHE 56 1.000 85.386 19.795 -14.487 -99.200 -91.000 PHE 62 1.000 84.129 24.482 -13.676 -99.200 -91.000 TYR 66 0.840 80.979 29.372 -10.725 -99.200 -91.000 TRP 68 1.040 85.417 34.599 -6.310 -99.200 -91.000 TRP6 68 1.020 84.322 33.908 -8.300 -99.200 -91.000 TYR 90 0.840 76.740 36.459 -17.249 -99.200 -91.000 HIS 101 0.900 83.912 38.113 5.228 -99.200 -91.000 PHE 102 1.000 81.746 46.760 2.398 -99.200 -91.000 TRP 114 1.040 93.270 39.537 11.255 -99.200 -91.000 TRP6 114 1.020 92.147 38.179 12.783 -99.200 -91.000 TRP 120 1.040 86.890 38.249 11.192 -99.200 -91.000 TRP6 120 1.020 87.625 38.496 8.973 -99.200 -91.000 TYR 135 0.840 86.120 57.455 12.091 -99.200 -91.000 TYR 142 0.840 85.621 50.525 3.709 -99.200 -91.000 TRP 149 1.040 84.389 44.071 -9.105 -99.200 -91.000 TRP6 149 1.020 82.516 42.727 -8.762 -99.200 -91.000 PHE 165 1.000 77.479 44.005 -2.236 -99.200 -91.000 TYR 168 0.840 76.899 46.654 5.815 -99.200 -91.000 HIS 169 0.900 79.165 37.377 6.273 -99.200 -91.000 TRP 175 1.040 81.294 36.631 13.629 -99.200 -91.000 TRP6 175 1.020 79.683 35.326 14.731 -99.200 -91.000 PHE 176 1.000 82.005 39.272 10.309 -99.200 -91.000 TRP 177 1.040 83.146 46.775 10.523 -99.200 -91.000 TRP6 177 1.020 81.464 48.107 9.508 -99.200 -91.000 TRP 178 1.040 78.346 43.383 9.805 -99.200 -91.000 TRP6 178 1.020 80.397 43.374 8.646 -99.200 -91.000 TYR 188 0.840 72.322 44.744 9.954 -99.200 -91.000 PHE 192 1.000 70.850 44.883 3.800 -99.200 -91.000 TYR 194 0.840 74.831 55.706 3.623 -99.200 -91.000 TYR 198 0.840 77.564 56.013 -1.591 -99.200 -91.000 PHE 208 1.000 76.127 44.737 -6.693 -99.200 -91.000 TYR 210 0.840 71.357 45.676 -3.515 -99.200 -91.000 TYR 212 0.840 69.018 40.313 7.298 -99.200 -91.000 PHE 217 1.000 67.438 34.540 13.910 -99.200 -91.000 TRP 218 1.040 71.284 27.762 18.131 -99.200 -91.000 TRP6 218 1.020 71.344 25.486 17.542 -99.200 -91.000 TYR 225 0.840 65.472 36.113 8.382 -99.200 -91.000 TYR 229 0.840 63.427 41.528 5.921 -99.200 -91.000 TRP 234 1.040 65.037 49.319 2.364 -99.200 -91.000 TRP6 234 1.020 66.182 50.886 1.075 -99.200 -91.000 PHE 240 1.000 69.743 29.297 7.478 -99.200 -91.000 TYR 243 0.840 80.369 28.469 8.619 -99.200 -91.000 TRP 252 1.040 74.576 23.136 12.928 -99.200 -91.000 TRP6 252 1.020 75.083 22.351 10.769 -99.200 -91.000 PHE 253 1.000 73.763 17.950 9.103 -99.200 -91.000 TYR 291 0.840 87.156 11.619 9.099 -99.200 -91.000 TRP 295 1.040 78.345 18.637 7.478 -99.200 -91.000 TRP6 295 1.020 78.097 20.262 5.782 -99.200 -91.000 TYR 296 0.840 79.341 18.507 1.279 -99.200 -91.000 PHE 314 1.000 72.514 30.787 -3.362 -99.200 -91.000 TRP 318 1.040 84.531 30.921 3.702 -99.200 -91.000 TRP6 318 1.020 83.033 32.540 2.900 -99.200 -91.000 HIS 332 0.900 89.662 28.063 6.880 -99.200 -91.000 TYR 333 0.840 89.554 20.151 3.126 -99.200 -91.000 TRP 334 1.040 83.700 24.396 5.335 -99.200 -91.000 TRP6 334 1.020 85.393 25.975 5.663 -99.200 -91.000 PHE 351 1.000 80.893 17.949 -3.298 -99.200 -91.000 PHE 354 1.000 75.304 18.341 -1.968 -99.200 -91.000 TYR 355 0.840 77.619 15.659 -9.996 -99.200 -91.000 PHE 359 1.000 64.989 19.206 -4.476 -99.200 -91.000 PHE 362 1.000 77.186 19.810 -7.656 -99.200 -91.000 TYR 370 0.840 72.746 34.764 -15.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gvyA1 LYS 43 HA 0.02 -0.09 0.21 -0.75 4.32 3.71 1gvyA1 PRO 44 HA 0.04 0.37 0.38 -0.51 4.44 4.72 1gvyA1 PRO 44 HB2 0.02 -0.05 -0.15 -0.04 2.28 2.06 1gvyA1 PRO 44 HB3 0.03 -0.02 -0.17 -0.04 2.02 1.81 1gvyA1 PRO 44 HG2 0.02 -0.03 0.01 -0.04 2.03 1.98 1gvyA1 PRO 44 HG3 0.02 0.02 0.00 -0.04 2.03 2.03 1gvyA1 PRO 44 HD2 0.02 0.05 0.13 -0.04 3.68 3.84 1gvyA1 PRO 44 HD3 0.02 0.09 0.16 -0.04 3.65 3.88 1gvyA1 VAL 45 H 0.05 0.39 0.35 -0.55 8.24 8.48 1gvyA1 VAL 45 HA 0.04 0.13 0.86 -0.75 4.13 4.41 1gvyA1 VAL 45 HB 0.04 0.10 -0.05 -0.04 2.12 2.17 1gvyA1 VAL 45 HG13 0.08 0.02 -0.04 -0.04 0.97 0.99 1gvyA1 VAL 45 HG23 0.06 0.04 0.02 -0.04 0.95 1.03 1gvyA1 THR 46 H 0.04 0.16 0.15 -0.55 8.28 8.09 1gvyA1 THR 46 HA 0.03 0.17 0.69 -0.75 4.39 4.52 1gvyA1 THR 46 HB 0.03 -0.00 0.12 -0.04 4.32 4.43 1gvyA1 THR 46 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.98 1gvyA1 VAL 47 H 0.02 0.77 0.44 -0.55 8.24 8.92 1gvyA1 VAL 47 HA 0.06 0.23 0.97 -0.75 4.13 4.64 1gvyA1 VAL 47 HB -0.18 -0.03 -0.07 -0.04 2.12 1.80 1gvyA1 VAL 47 HG13 0.22 0.03 -0.25 -0.04 0.97 0.93 1gvyA1 VAL 47 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.85 1gvyA1 LYS 48 H -0.13 0.32 0.10 -0.55 8.42 8.15 1gvyA1 LYS 48 HA -0.09 0.12 1.01 -0.75 4.32 4.61 1gvyA1 LYS 48 HB2 -0.03 -0.05 -0.05 -0.04 1.87 1.70 1gvyA1 LYS 48 HB3 -0.03 0.09 0.18 -0.04 1.79 1.99 1gvyA1 LYS 48 HG2 -0.07 0.07 -0.26 -0.04 1.46 1.16 1gvyA1 LYS 48 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.33 1gvyA1 LYS 48 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 1gvyA1 LYS 48 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.67 1gvyA1 LYS 48 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.82 1gvyA1 LYS 48 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 1gvyA1 LEU 49 H -0.13 0.17 -0.01 -0.55 8.37 7.86 1gvyA1 LEU 49 HA -0.22 0.20 0.78 -0.75 4.35 4.36 1gvyA1 LEU 49 HB2 -0.07 0.16 -0.13 -0.04 1.64 1.56 1gvyA1 LEU 49 HB3 -0.03 -0.15 0.03 -0.04 1.64 1.45 1gvyA1 LEU 49 HG -0.19 0.03 -0.17 -0.04 1.64 1.26 1gvyA1 LEU 49 HD13 0.01 0.01 -0.15 -0.04 0.93 0.75 1gvyA1 LEU 49 HD23 -0.75 0.01 -0.21 -0.04 0.89 -0.10 1gvyA1 VAL 50 H 0.06 0.09 0.04 -0.55 8.24 7.88 1gvyA1 VAL 50 HA -0.09 0.21 0.37 -0.75 4.13 3.87 1gvyA1 VAL 50 HB 0.31 -0.12 0.02 -0.04 2.12 2.29 1gvyA1 VAL 50 HG13 -0.06 0.06 -0.11 -0.04 0.97 0.82 1gvyA1 VAL 50 HG23 0.14 0.06 -0.48 -0.04 0.95 0.63 1gvyA1 ASP 51 H 0.11 0.08 -0.18 -0.55 8.40 7.86 1gvyA1 ASP 51 HA 0.03 0.13 0.73 -0.75 4.63 4.76 1gvyA1 ASP 51 HB2 0.20 0.04 0.03 -0.04 2.71 2.94 1gvyA1 ASP 51 HB3 0.12 0.02 0.15 -0.04 2.70 2.94 1gvyA1 SER 52 H -0.03 0.26 0.08 -0.55 8.46 8.22 1gvyA1 SER 52 HA -0.03 0.10 0.32 -0.75 4.49 4.12 1gvyA1 SER 52 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.00 1gvyA1 SER 52 HB3 -0.05 0.09 0.10 -0.04 3.93 4.03 1gvyA1 GLN 53 H -0.00 0.00 -0.50 -0.55 8.47 7.43 1gvyA1 GLN 53 HA -0.01 0.23 0.81 -0.75 4.36 4.64 1gvyA1 GLN 53 HB2 -0.01 0.01 0.01 -0.04 2.15 2.12 1gvyA1 GLN 53 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 1gvyA1 GLN 53 HG2 -0.01 0.07 -0.09 -0.04 2.40 2.32 1gvyA1 GLN 53 HG3 -0.02 -0.11 -0.23 -0.04 2.39 1.99 1gvyA1 GLN 53 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.91 1gvyA1 GLN 53 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.57 1gvyA1 ALA 54 H 0.01 0.35 -0.19 -0.55 8.40 8.02 1gvyA1 ALA 54 HA 0.02 0.10 0.44 -0.75 4.34 4.15 1gvyA1 ALA 54 HB3 0.04 -0.03 0.02 -0.04 1.41 1.40 1gvyA1 THR 55 H 0.02 0.47 0.33 -0.55 8.28 8.55 1gvyA1 THR 55 HA 0.01 0.16 0.25 -0.75 4.39 4.05 1gvyA1 THR 55 HB 0.00 -0.08 0.20 -0.04 4.32 4.40 1gvyA1 THR 55 HG23 -0.03 0.07 0.03 -0.04 1.22 1.26 1gvyA1 MET 56 H 0.03 0.16 0.20 -0.55 8.47 8.31 1gvyA1 MET 56 HA 0.05 0.15 0.45 -0.75 4.52 4.42 1gvyA1 MET 56 HB2 0.04 -0.04 0.16 -0.04 2.15 2.27 1gvyA1 MET 56 HB3 0.05 0.09 0.06 -0.04 2.03 2.19 1gvyA1 MET 56 HG2 0.02 -0.02 0.10 -0.04 2.63 2.69 1gvyA1 MET 56 HG3 0.02 0.00 0.07 -0.04 2.56 2.62 1gvyA1 MET 56 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 1gvyA1 GLU 57 H 0.07 0.05 -0.11 -0.55 8.60 8.06 1gvyA1 GLU 57 HA 0.20 0.34 0.55 -0.75 4.29 4.63 1gvyA1 GLU 57 HB2 0.06 -0.03 0.06 -0.04 2.09 2.14 1gvyA1 GLU 57 HB3 0.17 0.02 0.02 -0.04 1.99 2.16 1gvyA1 GLU 57 HG2 0.10 0.01 0.02 -0.04 2.34 2.43 1gvyA1 GLU 57 HG3 0.14 0.21 0.07 -0.04 2.34 2.72 1gvyA1 THR 58 H 0.10 0.08 -0.40 -0.55 8.28 7.51 1gvyA1 THR 58 HA 0.19 0.04 0.41 -0.75 4.39 4.27 1gvyA1 THR 58 HB 0.08 0.17 0.03 -0.04 4.32 4.57 1gvyA1 THR 58 HG23 0.13 -0.01 -0.30 -0.04 1.22 1.00 1gvyA1 ARG 59 H 0.10 0.56 -0.16 -0.55 8.46 8.40 1gvyA1 ARG 59 HA 0.10 -0.02 0.33 -0.75 4.34 4.00 1gvyA1 ARG 59 HB2 0.07 0.11 0.07 -0.04 1.90 2.12 1gvyA1 ARG 59 HB3 0.07 -0.01 -0.10 -0.04 1.80 1.71 1gvyA1 ARG 59 HG2 0.01 -0.07 -0.10 -0.04 1.67 1.47 1gvyA1 ARG 59 HG3 0.04 -0.01 -0.16 -0.04 1.67 1.51 1gvyA1 ARG 59 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.04 1gvyA1 ARG 59 HD3 0.03 0.09 -0.25 -0.04 3.22 3.05 1gvyA1 SER 60 H 0.14 0.61 -0.18 -0.55 8.46 8.49 1gvyA1 SER 60 HA 0.14 0.05 0.44 -0.75 4.49 4.36 1gvyA1 SER 60 HB2 0.12 0.17 0.01 -0.04 3.95 4.21 1gvyA1 SER 60 HB3 0.18 0.05 0.17 -0.04 3.93 4.30 1gvyA1 LEU 61 H 0.22 0.43 -0.28 -0.55 8.37 8.19 1gvyA1 LEU 61 HA 0.01 0.09 0.37 -0.75 4.35 4.08 1gvyA1 LEU 61 HB2 0.28 0.02 0.05 -0.04 1.64 1.95 1gvyA1 LEU 61 HB3 0.24 0.12 0.11 -0.04 1.64 2.07 1gvyA1 LEU 61 HG 0.20 -0.00 -0.41 -0.04 1.64 1.39 1gvyA1 LEU 61 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1gvyA1 LEU 61 HD23 0.25 -0.03 -0.16 -0.04 0.89 0.91 1gvyA1 PHE 62 H 0.31 0.44 -0.24 -0.55 8.34 8.30 1gvyA1 PHE 62 HA 0.12 -0.03 0.43 -0.75 4.62 4.38 1gvyA1 PHE 62 HB2 0.11 -0.06 0.07 -0.04 3.15 3.23 1gvyA1 PHE 62 HB3 0.09 0.17 0.10 -0.04 3.06 3.38 1gvyA1 PHE 62 HD2 0.09 -0.04 -0.14 -0.04 7.28 7.14 1gvyA1 PHE 62 HE2 0.07 0.03 0.06 -0.04 7.38 7.50 1gvyA1 PHE 62 HZ 0.06 0.46 0.14 -0.04 7.32 7.94 1gvyA1 ALA 63 H 0.28 0.54 -0.15 -0.55 8.40 8.53 1gvyA1 ALA 63 HA 0.13 -0.00 0.35 -0.75 4.34 4.07 1gvyA1 ALA 63 HB3 0.14 0.02 0.03 -0.04 1.41 1.56 1gvyA1 PHE 64 H 0.20 0.70 -0.16 -0.55 8.34 8.53 1gvyA1 PHE 64 HA -0.02 0.02 0.40 -0.75 4.62 4.26 1gvyA1 PHE 64 HB2 -0.07 0.15 0.20 -0.04 3.15 3.38 1gvyA1 PHE 64 HB3 -0.06 0.09 0.21 -0.04 3.06 3.26 1gvyA1 PHE 64 HD2 -0.04 0.06 -0.10 -0.04 7.28 7.15 1gvyA1 PHE 64 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.27 1gvyA1 PHE 64 HZ -0.02 -0.00 -0.03 -0.04 7.32 7.23 1gvyA1 MET 65 H 0.09 0.55 -0.13 -0.55 8.47 8.43 1gvyA1 MET 65 HA -0.19 -0.01 0.37 -0.75 4.52 3.94 1gvyA1 MET 65 HB2 -0.07 0.11 0.11 -0.04 2.15 2.27 1gvyA1 MET 65 HB3 -0.03 -0.06 0.01 -0.04 2.03 1.90 1gvyA1 MET 65 HG2 0.24 -0.03 -0.05 -0.04 2.63 2.75 1gvyA1 MET 65 HG3 0.25 0.19 0.03 -0.04 2.56 2.98 1gvyA1 MET 65 HE3 0.15 0.01 -0.14 -0.04 2.10 2.08 1gvyA1 GLN 66 H -0.18 0.45 -0.26 -0.55 8.47 7.94 1gvyA1 GLN 66 HA -0.16 0.02 0.35 -0.75 4.36 3.82 1gvyA1 GLN 66 HB2 -0.08 0.13 0.15 -0.04 2.15 2.30 1gvyA1 GLN 66 HB3 -0.06 -0.05 -0.04 -0.04 2.02 1.83 1gvyA1 GLN 66 HG2 -0.56 0.03 -0.04 -0.04 2.40 1.79 1gvyA1 GLN 66 HG3 -0.07 -0.06 -0.07 -0.04 2.39 2.15 1gvyA1 GLN 66 HE21 0.03 -0.01 -0.10 -0.04 6.97 6.85 1gvyA1 GLN 66 HE22 0.14 -0.02 -0.10 -0.04 7.69 7.67 1gvyA1 GLU 67 H -0.15 0.44 -0.21 -0.55 8.60 8.14 1gvyA1 GLU 67 HA -0.04 0.08 0.73 -0.75 4.29 4.30 1gvyA1 GLU 67 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.07 1gvyA1 GLU 67 HB3 -0.18 0.09 0.19 -0.04 1.99 2.05 1gvyA1 GLU 67 HG2 -0.08 -0.03 -0.02 -0.04 2.34 2.17 1gvyA1 GLU 67 HG3 -0.11 0.01 -0.28 -0.04 2.34 1.91 1gvyA1 GLN 68 H -0.46 0.70 0.12 -0.55 8.47 8.29 1gvyA1 GLN 68 HA -0.17 -0.02 0.32 -0.75 4.36 3.74 1gvyA1 GLN 68 HB2 -1.00 -0.04 0.08 -0.04 2.15 1.14 1gvyA1 GLN 68 HB3 -0.76 0.08 0.09 -0.04 2.02 1.40 1gvyA1 GLN 68 HG2 -0.13 -0.04 -0.09 -0.04 2.40 2.09 1gvyA1 GLN 68 HG3 -0.04 -0.08 -0.10 -0.04 2.39 2.13 1gvyA1 GLN 68 HE21 -0.01 0.33 0.03 -0.04 6.97 7.28 1gvyA1 GLN 68 HE22 -0.09 -0.15 -0.34 -0.04 7.69 7.07 1gvyA1 ARG 69 H -0.15 0.51 -0.32 -0.55 8.46 7.95 1gvyA1 ARG 69 HA -0.09 0.14 0.37 -0.75 4.34 4.00 1gvyA1 ARG 69 HB2 -0.06 0.20 -0.27 -0.04 1.90 1.73 1gvyA1 ARG 69 HB3 -0.08 -0.14 0.09 -0.04 1.80 1.62 1gvyA1 ARG 69 HG2 -0.09 0.13 -0.02 -0.04 1.67 1.65 1gvyA1 ARG 69 HG3 -0.06 -0.06 -0.16 -0.04 1.67 1.34 1gvyA1 ARG 69 HD2 -0.08 -0.01 0.10 -0.04 3.22 3.18 1gvyA1 ARG 69 HD3 -0.12 -0.07 -0.06 -0.04 3.22 2.94 1gvyA1 ARG 70 H -0.06 0.37 -0.37 -0.55 8.46 7.86 1gvyA1 ARG 70 HA -0.04 0.20 0.85 -0.75 4.34 4.60 1gvyA1 ARG 70 HB2 -0.15 0.09 0.13 -0.04 1.90 1.93 1gvyA1 ARG 70 HB3 -0.20 -0.11 0.19 -0.04 1.80 1.64 1gvyA1 ARG 70 HG2 -0.05 0.02 0.01 -0.04 1.67 1.61 1gvyA1 ARG 70 HG3 -0.06 0.08 -0.04 -0.04 1.67 1.61 1gvyA1 ARG 70 HD2 -0.05 -0.00 0.06 -0.04 3.22 3.18 1gvyA1 ARG 70 HD3 -0.07 -0.07 0.06 -0.04 3.22 3.10 1gvyA1 HIS 71 H -0.07 0.50 -0.16 -0.55 8.41 8.15 1gvyA1 HIS 71 HA 0.09 0.08 0.89 -0.75 4.63 4.94 1gvyA1 HIS 71 HB2 -0.10 0.09 0.05 -0.04 3.26 3.26 1gvyA1 HIS 71 HB3 -0.04 -0.09 0.08 -0.04 3.20 3.10 1gvyA1 HIS 71 HD2 -0.08 0.35 -0.10 -0.04 6.97 7.10 1gvyA1 HIS 71 HE1 -0.00 -0.10 -0.02 -0.04 7.75 7.59 1gvyA1 SER 72 H -0.33 0.40 0.19 -0.55 8.46 8.17 1gvyA1 SER 72 HA -1.49 0.09 0.50 -0.75 4.49 2.84 1gvyA1 SER 72 HB2 -0.26 -0.02 -0.12 -0.04 3.95 3.50 1gvyA1 SER 72 HB3 -0.21 0.08 -0.21 -0.04 3.93 3.55 1gvyA1 ILE 73 H -0.43 0.65 0.30 -0.55 8.25 8.22 1gvyA1 ILE 73 HA -0.07 0.37 0.50 -0.75 4.18 4.23 1gvyA1 ILE 73 HB 0.04 -0.14 0.05 -0.04 1.89 1.80 1gvyA1 ILE 73 HG12 0.06 0.34 -0.02 -0.04 1.49 1.82 1gvyA1 ILE 73 HG13 0.01 0.06 -0.32 -0.04 1.21 0.92 1gvyA1 ILE 73 HG23 0.14 -0.05 -0.30 -0.04 0.93 0.67 1gvyA1 ILE 73 HD13 0.22 -0.08 -0.14 -0.04 0.88 0.84 1gvyA1 MET 74 H 0.07 0.76 0.21 -0.55 8.47 8.97 1gvyA1 MET 74 HA 0.04 0.16 0.84 -0.75 4.52 4.81 1gvyA1 MET 74 HB2 0.18 0.00 0.10 -0.04 2.15 2.38 1gvyA1 MET 74 HB3 0.04 -0.12 -0.03 -0.04 2.03 1.88 1gvyA1 MET 74 HG2 0.10 0.00 -0.07 -0.04 2.63 2.62 1gvyA1 MET 74 HG3 0.10 0.14 -0.04 -0.04 2.56 2.73 1gvyA1 MET 74 HE3 0.26 0.02 -0.16 -0.04 2.10 2.17 1gvyA1 PHE 75 H -0.06 0.60 0.40 -0.55 8.34 8.72 1gvyA1 PHE 75 HA 0.09 0.20 1.03 -0.75 4.62 5.18 1gvyA1 PHE 75 HB2 -0.26 0.08 0.07 -0.04 3.15 2.99 1gvyA1 PHE 75 HB3 -1.09 -0.09 0.20 -0.04 3.06 2.04 1gvyA1 PHE 75 HD2 0.09 -0.03 -0.00 -0.04 7.28 7.30 1gvyA1 PHE 75 HE2 0.28 -0.10 -0.04 -0.04 7.38 7.48 1gvyA1 PHE 75 HZ 0.05 -0.10 -0.02 -0.04 7.32 7.21 1gvyA1 GLY 76 H -0.40 0.70 0.46 -0.55 8.43 8.63 1gvyA1 GLY 76 HA2 -0.47 0.29 1.04 -0.51 4.01 4.36 1gvyA1 GLY 76 HA3 -0.36 -0.00 0.27 -0.51 4.01 3.41 1gvyA1 HIS 77 H -0.37 0.53 0.29 -0.55 8.41 8.33 1gvyA1 HIS 77 HA -0.25 0.26 0.95 -0.75 4.63 4.84 1gvyA1 HIS 77 HB2 -0.25 0.03 -0.19 -0.04 3.26 2.82 1gvyA1 HIS 77 HB3 -0.22 -0.09 0.12 -0.04 3.20 2.97 1gvyA1 HIS 77 HD2 0.02 0.21 -0.01 -0.04 6.97 7.15 1gvyA1 HIS 77 HE1 0.09 -0.07 0.12 -0.04 7.75 7.85 1gvyA1 GLN 78 H -0.20 0.62 0.24 -0.55 8.47 8.58 1gvyA1 GLN 78 HA -0.66 0.07 0.68 -0.75 4.36 3.70 1gvyA1 GLN 78 HB2 -0.77 0.07 0.03 -0.04 2.15 1.44 1gvyA1 GLN 78 HB3 -0.93 -0.14 0.00 -0.04 2.02 0.91 1gvyA1 GLN 78 HG2 -2.49 -0.06 -0.08 -0.04 2.40 -0.27 1gvyA1 GLN 78 HG3 -0.81 0.05 -0.11 -0.04 2.39 1.48 1gvyA1 GLN 78 HE21 -0.13 0.20 -0.34 -0.04 6.97 6.66 1gvyA1 GLN 78 HE22 -0.37 -0.04 -0.22 -0.04 7.69 7.02 1gvyA1 HIS 79 H -1.03 0.76 0.39 -0.55 8.41 7.98 1gvyA1 HIS 79 HA -0.42 0.05 0.39 -0.75 4.63 3.89 1gvyA1 HIS 79 HB2 -0.34 -0.02 -0.28 -0.04 3.26 2.59 1gvyA1 HIS 79 HB3 -0.10 -0.04 0.25 -0.04 3.20 3.26 1gvyA1 HIS 79 HD2 -0.31 -0.09 -0.10 -0.04 6.97 6.43 1gvyA1 HIS 79 HE1 0.18 0.23 0.02 -0.04 7.75 8.14 1gvyA1 GLU 80 H -0.72 0.23 -0.11 -0.55 8.60 7.45 1gvyA1 GLU 80 HA -0.20 0.02 0.18 -0.75 4.29 3.54 1gvyA1 GLU 80 HB2 -0.30 0.12 0.17 -0.04 2.09 2.03 1gvyA1 GLU 80 HB3 -0.32 -0.02 0.17 -0.04 1.99 1.78 1gvyA1 GLU 80 HG2 -0.46 0.12 -0.02 -0.04 2.34 1.94 1gvyA1 GLU 80 HG3 0.20 0.07 -0.29 -0.04 2.34 2.28 1gvyA1 THR 81 H 0.20 0.07 -0.11 -0.55 8.28 7.89 1gvyA1 THR 81 HA 0.25 0.46 1.10 -0.75 4.39 5.44 1gvyA1 THR 81 HB 0.25 -0.23 0.08 -0.04 4.32 4.37 1gvyA1 THR 81 HG23 0.34 0.03 -0.26 -0.04 1.22 1.29 1gvyA1 THR 82 H 0.29 0.19 -0.25 -0.55 8.28 7.96 1gvyA1 THR 82 HA 0.22 0.22 1.01 -0.75 4.39 5.09 1gvyA1 THR 82 HB 0.36 0.09 0.13 -0.04 4.32 4.87 1gvyA1 THR 82 HG23 0.33 0.03 -0.07 -0.04 1.22 1.46 1gvyA1 GLN 83 H 0.14 0.47 0.13 -0.55 8.47 8.67 1gvyA1 GLN 83 HA 0.05 0.17 0.87 -0.75 4.36 4.69 1gvyA1 GLN 83 HB2 -0.01 -0.10 0.11 -0.04 2.15 2.10 1gvyA1 GLN 83 HB3 -0.01 0.15 0.01 -0.04 2.02 2.13 1gvyA1 GLN 83 HG2 -0.10 0.12 0.04 -0.04 2.40 2.42 1gvyA1 GLN 83 HG3 -0.16 -0.08 -0.41 -0.04 2.39 1.70 1gvyA1 GLN 83 HE21 -0.54 -0.06 -0.05 -0.04 6.97 6.29 1gvyA1 GLN 83 HE22 -0.70 0.12 -0.02 -0.04 7.69 7.04 1gvyA1 GLY 84 H 0.04 0.35 0.18 -0.55 8.43 8.46 1gvyA1 GLY 84 HA2 0.08 0.08 0.52 -0.51 4.01 4.19 1gvyA1 GLY 84 HA3 0.08 -0.11 0.42 -0.51 4.01 3.89 1gvyA1 LEU 85 H -0.02 0.10 0.10 -0.55 8.37 8.01 1gvyA1 LEU 85 HA -0.05 0.28 0.62 -0.75 4.35 4.44 1gvyA1 LEU 85 HB2 -0.15 -0.11 0.04 -0.04 1.64 1.38 1gvyA1 LEU 85 HB3 -0.15 0.05 0.02 -0.04 1.64 1.53 1gvyA1 LEU 85 HG -0.14 -0.04 -0.14 -0.04 1.64 1.28 1gvyA1 LEU 85 HD13 -0.76 -0.02 -0.06 -0.04 0.93 0.05 1gvyA1 LEU 85 HD23 -0.15 0.06 -0.03 -0.04 0.89 0.73 1gvyA1 THR 86 H -0.00 -0.09 -0.18 -0.55 8.28 7.46 1gvyA1 THR 86 HA -0.02 0.32 0.85 -0.75 4.39 4.79 1gvyA1 THR 86 HB -0.00 0.10 0.12 -0.04 4.32 4.50 1gvyA1 THR 86 HG23 -0.05 -0.02 -0.19 -0.04 1.22 0.91 1gvyA1 ILE 87 H 0.03 0.12 -0.28 -0.55 8.25 7.56 1gvyA1 ILE 87 HA 0.04 0.15 0.69 -0.75 4.18 4.30 1gvyA1 ILE 87 HB 0.07 0.04 -0.04 -0.04 1.89 1.92 1gvyA1 ILE 87 HG12 0.05 -0.06 -0.07 -0.04 1.49 1.37 1gvyA1 ILE 87 HG13 0.05 0.07 -0.31 -0.04 1.21 0.97 1gvyA1 ILE 87 HG23 0.09 -0.01 -0.36 -0.04 0.93 0.61 1gvyA1 ILE 87 HD13 0.10 0.05 -0.36 -0.04 0.88 0.63 1gvyA1 THR 88 H 0.03 0.09 0.12 -0.55 8.28 7.98 1gvyA1 THR 88 HA 0.02 0.27 0.85 -0.75 4.39 4.77 1gvyA1 THR 88 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1gvyA1 THR 88 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 1gvyA1 ARG 89 H 0.04 0.15 0.03 -0.55 8.46 8.13 1gvyA1 ARG 89 HA 0.03 0.22 0.73 -0.75 4.34 4.56 1gvyA1 ARG 89 HB2 0.04 -0.05 0.05 -0.04 1.90 1.89 1gvyA1 ARG 89 HB3 0.03 -0.09 0.06 -0.04 1.80 1.76 1gvyA1 ARG 89 HG2 0.02 0.13 -0.01 -0.04 1.67 1.77 1gvyA1 ARG 89 HG3 0.02 -0.04 -0.30 -0.04 1.67 1.31 1gvyA1 THR 90 H 0.04 0.23 0.07 -0.55 8.28 8.08 1gvyA1 THR 90 HA 0.10 0.26 0.85 -0.75 4.39 4.84 1gvyA1 THR 90 HB 0.09 0.08 0.34 -0.04 4.32 4.79 1gvyA1 THR 90 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 1gvyA1 ASP 91 H 0.06 0.03 -0.26 -0.55 8.40 7.67 1gvyA1 ASP 91 HA 0.03 0.18 0.51 -0.75 4.63 4.60 1gvyA1 ASP 91 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 1gvyA1 ASP 91 HB3 0.02 -0.01 0.06 -0.04 2.70 2.74 1gvyA1 GLY 92 H 0.11 0.23 -0.32 -0.55 8.43 7.90 1gvyA1 GLY 92 HA2 0.17 0.02 0.26 -0.51 4.01 3.95 1gvyA1 GLY 92 HA3 0.06 0.17 0.68 -0.51 4.01 4.40 1gvyA1 THR 93 H 0.08 -0.05 -0.13 -0.55 8.28 7.64 1gvyA1 THR 93 HA 0.06 0.28 0.82 -0.75 4.39 4.80 1gvyA1 THR 93 HB 0.04 0.04 0.06 -0.04 4.32 4.42 1gvyA1 THR 93 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1gvyA1 GLN 94 H 0.18 0.14 0.04 -0.55 8.47 8.28 1gvyA1 GLN 94 HA 0.11 0.22 0.83 -0.75 4.36 4.76 1gvyA1 GLN 94 HB2 0.10 0.08 0.04 -0.04 2.15 2.33 1gvyA1 GLN 94 HB3 0.07 -0.02 0.02 -0.04 2.02 2.05 1gvyA1 GLN 94 HG2 -0.01 0.14 -0.07 -0.04 2.40 2.43 1gvyA1 GLN 94 HG3 0.05 -0.10 -0.40 -0.04 2.39 1.89 1gvyA1 GLN 94 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1gvyA1 GLN 94 HE22 0.02 0.06 -0.08 -0.04 7.69 7.66 1gvyA1 SER 95 H 0.12 0.26 0.16 -0.55 8.46 8.46 1gvyA1 SER 95 HA 0.20 0.29 0.59 -0.75 4.49 4.82 1gvyA1 SER 95 HB2 0.30 0.19 0.23 -0.04 3.95 4.62 1gvyA1 SER 95 HB3 0.48 0.13 -0.31 -0.04 3.93 4.19 1gvyA1 ASP 96 H 0.17 0.37 0.23 -0.55 8.40 8.63 1gvyA1 ASP 96 HA 0.05 0.07 0.42 -0.75 4.63 4.42 1gvyA1 ASP 96 HB2 0.13 0.08 0.21 -0.04 2.71 3.09 1gvyA1 ASP 96 HB3 0.00 0.12 -0.04 -0.04 2.70 2.74 1gvyA1 THR 97 H 0.18 0.10 -0.11 -0.55 8.28 7.91 1gvyA1 THR 97 HA 0.05 0.14 0.41 -0.75 4.39 4.23 1gvyA1 THR 97 HB 0.30 -0.07 0.10 -0.04 4.32 4.61 1gvyA1 THR 97 HG23 0.58 0.06 -0.10 -0.04 1.22 1.72 1gvyA1 PHE 98 H 0.16 -0.00 -0.31 -0.55 8.34 7.63 1gvyA1 PHE 98 HA -0.21 0.13 0.17 -0.75 4.62 3.96 1gvyA1 PHE 98 HB2 -0.76 -0.04 -0.15 -0.04 3.15 2.15 1gvyA1 PHE 98 HB3 -0.25 -0.00 0.04 -0.04 3.06 2.81 1gvyA1 PHE 98 HD2 -0.66 -0.07 -0.34 -0.04 7.28 6.17 1gvyA1 PHE 98 HE2 -0.09 0.03 -0.06 -0.04 7.38 7.22 1gvyA1 PHE 98 HZ -0.05 0.04 -0.03 -0.04 7.32 7.24 1gvyA1 ASN 99 H 0.11 0.35 -0.20 -0.55 8.53 8.25 1gvyA1 ASN 99 HA 0.07 0.10 0.42 -0.75 4.76 4.60 1gvyA1 ASN 99 HB2 0.04 -0.06 0.12 -0.04 2.88 2.95 1gvyA1 ASN 99 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 1gvyA1 ASN 99 HD21 0.05 -0.02 -0.09 -0.04 7.03 6.93 1gvyA1 ASN 99 HD22 0.04 -0.09 -0.16 -0.04 7.74 7.48 1gvyA1 ALA 100 H -0.03 0.30 -0.39 -0.55 8.40 7.73 1gvyA1 ALA 100 HA -0.05 0.02 0.69 -0.75 4.34 4.25 1gvyA1 ALA 100 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1gvyA1 VAL 101 H -0.22 0.40 0.09 -0.55 8.24 7.96 1gvyA1 VAL 101 HA -0.36 0.23 1.00 -0.75 4.13 4.25 1gvyA1 VAL 101 HB -1.40 0.03 0.08 -0.04 2.12 0.78 1gvyA1 VAL 101 HG13 -0.19 -0.02 -0.25 -0.04 0.97 0.48 1gvyA1 VAL 101 HG23 -0.53 0.01 -0.09 -0.04 0.95 0.31 1gvyA1 GLY 102 H -0.55 0.50 0.19 -0.55 8.43 8.03 1gvyA1 GLY 102 HA2 -0.98 0.04 0.34 -0.51 4.01 2.90 1gvyA1 GLY 102 HA3 -0.52 0.13 0.60 -0.51 4.01 3.71 1gvyA1 ASP 103 H -0.57 0.20 -0.12 -0.55 8.40 7.36 1gvyA1 ASP 103 HA -0.12 0.14 0.61 -0.75 4.63 4.51 1gvyA1 ASP 103 HB2 -0.03 0.13 -0.24 -0.04 2.71 2.54 1gvyA1 ASP 103 HB3 0.13 0.00 -0.13 -0.04 2.70 2.66 1gvyA1 PHE 104 H 0.50 0.20 0.09 -0.55 8.34 8.58 1gvyA1 PHE 104 HA 0.32 -0.06 0.64 -0.75 4.62 4.76 1gvyA1 PHE 104 HB2 0.31 0.09 0.03 -0.04 3.15 3.55 1gvyA1 PHE 104 HB3 0.17 0.05 0.04 -0.04 3.06 3.28 1gvyA1 PHE 104 HD2 0.29 -0.03 -0.06 -0.04 7.28 7.43 1gvyA1 PHE 104 HE2 0.07 -0.03 -0.29 -0.04 7.38 7.09 1gvyA1 PHE 104 HZ -0.17 0.23 -0.14 -0.04 7.32 7.20 1gvyA1 ALA 105 H 0.29 -0.01 0.10 -0.55 8.40 8.23 1gvyA1 ALA 105 HA 0.18 0.08 0.55 -0.75 4.34 4.40 1gvyA1 ALA 105 HB3 -0.17 0.02 0.05 -0.04 1.41 1.27 1gvyA1 ALA 106 H -0.08 0.34 0.35 -0.55 8.40 8.46 1gvyA1 ALA 106 HA 0.14 0.12 0.68 -0.75 4.34 4.51 1gvyA1 ALA 106 HB3 0.05 0.01 -0.11 -0.04 1.41 1.32 1gvyA1 VAL 107 H -0.24 0.42 0.15 -0.55 8.24 8.02 1gvyA1 VAL 107 HA -0.05 0.32 0.87 -0.75 4.13 4.51 1gvyA1 VAL 107 HB -0.44 -0.08 -0.08 -0.04 2.12 1.48 1gvyA1 VAL 107 HG13 -0.77 -0.02 -0.34 -0.04 0.97 -0.20 1gvyA1 VAL 107 HG23 -0.42 0.02 -0.30 -0.04 0.95 0.21 1gvyA1 TYR 108 H 0.14 0.89 0.32 -0.55 8.29 9.09 1gvyA1 TYR 108 HA -0.42 0.09 0.92 -0.75 4.56 4.39 1gvyA1 TYR 108 HB2 -0.05 0.07 0.16 -0.04 3.06 3.20 1gvyA1 TYR 108 HB3 -0.82 -0.09 -0.00 -0.04 2.98 2.03 1gvyA1 TYR 108 HD2 -0.10 0.02 -0.10 -0.04 7.15 6.94 1gvyA1 TYR 108 HE2 -0.02 0.04 -0.08 -0.04 6.85 6.75 1gvyA1 GLY 109 H -0.56 0.48 0.23 -0.55 8.43 8.03 1gvyA1 GLY 109 HA2 -0.20 0.39 0.93 -0.51 4.01 4.62 1gvyA1 GLY 109 HA3 -0.34 -0.04 0.26 -0.51 4.01 3.38 1gvyA1 TRP 110 H 0.01 0.71 0.49 -0.55 7.97 8.63 1gvyA1 TRP 110 HA -0.44 0.05 0.64 -0.75 4.62 4.11 1gvyA1 TRP 110 HB2 -0.10 0.10 0.01 -0.04 3.23 3.19 1gvyA1 TRP 110 HB3 -0.20 -0.10 0.20 -0.04 3.23 3.10 1gvyA1 TRP 110 HD1 -0.84 0.00 0.12 -0.04 7.22 6.46 1gvyA1 TRP 110 HE1 -0.06 -0.02 0.01 -0.04 10.20 10.09 1gvyA1 TRP 110 HE3 0.02 0.07 -0.21 -0.04 7.59 7.43 1gvyA1 TRP 110 HZ2 0.06 -0.07 -0.13 -0.04 7.44 7.25 1gvyA1 TRP 110 HZ3 -0.02 0.09 -0.12 -0.04 7.13 7.04 1gvyA1 TRP 110 HH2 -0.02 0.14 -0.22 -0.04 7.19 7.05 1gvyA1 ASP 111 H 0.10 0.30 0.21 -0.55 8.40 8.47 1gvyA1 ASP 111 HA -0.00 0.32 1.00 -0.75 4.63 5.19 1gvyA1 ASP 111 HB2 0.14 0.06 -0.31 -0.04 2.71 2.56 1gvyA1 ASP 111 HB3 0.13 -0.05 -0.06 -0.04 2.70 2.68 1gvyA1 THR 112 H -0.10 0.50 0.34 -0.55 8.28 8.47 1gvyA1 THR 112 HA -0.18 0.16 0.47 -0.75 4.39 4.07 1gvyA1 THR 112 HB 0.02 0.01 0.12 -0.04 4.32 4.43 1gvyA1 THR 112 HG23 -0.09 0.10 -0.02 -0.04 1.22 1.17 1gvyA1 LEU 113 H 0.06 0.01 -0.36 -0.55 8.37 7.54 1gvyA1 LEU 113 HA 0.09 0.17 0.55 -0.75 4.35 4.40 1gvyA1 LEU 113 HB2 0.16 0.01 -0.04 -0.04 1.64 1.73 1gvyA1 LEU 113 HB3 0.15 -0.03 0.07 -0.04 1.64 1.79 1gvyA1 LEU 113 HG 0.18 -0.12 0.03 -0.04 1.64 1.69 1gvyA1 LEU 113 HD13 0.24 0.01 -0.01 -0.04 0.93 1.12 1gvyA1 LEU 113 HD23 0.22 0.04 0.04 -0.04 0.89 1.15 1gvyA1 SER 114 H -0.05 0.48 -0.40 -0.55 8.46 7.95 1gvyA1 SER 114 HA -0.00 0.14 0.59 -0.75 4.49 4.47 1gvyA1 SER 114 HB2 -0.13 -0.01 0.06 -0.04 3.95 3.83 1gvyA1 SER 114 HB3 -0.12 0.02 0.10 -0.04 3.93 3.89 1gvyA1 ILE 115 H -0.11 0.32 -0.24 -0.55 8.25 7.67 1gvyA1 ILE 115 HA -0.25 0.20 0.90 -0.75 4.18 4.28 1gvyA1 ILE 115 HB -0.33 -0.09 0.09 -0.04 1.89 1.53 1gvyA1 ILE 115 HG12 -2.15 0.06 -0.16 -0.04 1.49 -0.81 1gvyA1 ILE 115 HG13 -0.71 -0.11 -0.50 -0.04 1.21 -0.14 1gvyA1 ILE 115 HG23 -0.29 0.00 -0.23 -0.04 0.93 0.37 1gvyA1 ILE 115 HD13 -1.24 -0.01 -0.19 -0.04 0.88 -0.60 1gvyA1 VAL 116 H -0.02 0.48 0.24 -0.55 8.24 8.40 1gvyA1 VAL 116 HA 0.06 0.12 0.62 -0.75 4.13 4.18 1gvyA1 VAL 116 HB 0.06 -0.03 0.12 -0.04 2.12 2.23 1gvyA1 VAL 116 HG13 0.03 0.07 0.01 -0.04 0.97 1.04 1gvyA1 VAL 116 HG23 0.20 -0.01 0.04 -0.04 0.95 1.13 1gvyA1 ALA 117 H 0.07 0.16 0.16 -0.55 8.40 8.24 1gvyA1 ALA 117 HA 0.05 0.01 0.28 -0.75 4.34 3.93 1gvyA1 ALA 117 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 1gvyA1 PRO 118 HA 0.06 0.05 0.27 -0.51 4.44 4.31 1gvyA1 PRO 118 HB2 0.06 0.06 0.08 -0.04 2.28 2.44 1gvyA1 PRO 118 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 1gvyA1 PRO 118 HG2 0.08 -0.07 -0.03 -0.04 2.03 1.98 1gvyA1 PRO 118 HG3 0.09 0.06 0.05 -0.04 2.03 2.19 1gvyA1 PRO 118 HD2 0.08 0.04 0.25 -0.04 3.68 4.01 1gvyA1 PRO 118 HD3 0.08 0.13 0.23 -0.04 3.65 4.05 1gvyA1 LYS 119 H 0.05 0.58 0.12 -0.55 8.42 8.63 1gvyA1 LYS 119 HA 0.04 0.15 0.13 -0.75 4.32 3.89 1gvyA1 LYS 119 HB2 0.04 0.13 -0.30 -0.04 1.87 1.70 1gvyA1 LYS 119 HB3 0.03 -0.08 -0.10 -0.04 1.79 1.60 1gvyA1 LYS 119 HG2 0.00 -0.11 -0.90 -0.04 1.46 0.40 1gvyA1 LYS 119 HG3 0.04 -0.10 -0.72 -0.04 1.46 0.63 1gvyA1 LYS 119 HD2 0.02 0.03 -0.26 -0.04 1.69 1.44 1gvyA1 LYS 119 HD3 0.04 0.17 -0.21 -0.04 1.68 1.64 1gvyA1 LYS 119 HE2 0.04 -0.03 -0.19 -0.04 2.99 2.77 1gvyA1 LYS 119 HE3 0.04 -0.01 -0.15 -0.04 2.99 2.83 1gvyA1 ALA 120 H 0.08 0.04 -0.07 -0.55 8.40 7.91 1gvyA1 ALA 120 HA 0.06 0.13 0.33 -0.75 4.34 4.11 1gvyA1 ALA 120 HB3 0.11 -0.02 0.05 -0.04 1.41 1.51 1gvyA1 GLU 121 H 0.09 0.45 -0.28 -0.55 8.60 8.32 1gvyA1 GLU 121 HA 0.08 0.16 0.66 -0.75 4.29 4.44 1gvyA1 GLU 121 HB2 0.16 -0.09 -0.37 -0.04 2.09 1.75 1gvyA1 GLU 121 HB3 0.31 -0.00 0.03 -0.04 1.99 2.29 1gvyA1 GLU 121 HG2 0.10 0.10 -0.09 -0.04 2.34 2.41 1gvyA1 GLU 121 HG3 0.15 -0.06 -0.14 -0.04 2.34 2.25 1gvyA1 GLY 122 H 0.05 0.44 -0.38 -0.55 8.43 8.00 1gvyA1 GLY 122 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 1gvyA1 GLY 122 HA3 0.04 0.09 0.43 -0.51 4.01 4.06 1gvyA1 ASP 123 H 0.01 0.07 0.15 -0.55 8.40 8.09 1gvyA1 ASP 123 HA 0.00 0.28 0.56 -0.75 4.63 4.72 1gvyA1 ASP 123 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 1gvyA1 ASP 123 HB3 0.04 -0.14 0.18 -0.04 2.70 2.74 1gvyA1 ILE 124 H 0.01 0.14 0.23 -0.55 8.25 8.09 1gvyA1 ILE 124 HA -0.29 0.21 0.83 -0.75 4.18 4.17 1gvyA1 ILE 124 HB -1.27 -0.09 0.10 -0.04 1.89 0.60 1gvyA1 ILE 124 HG12 -0.15 0.12 -0.01 -0.04 1.49 1.42 1gvyA1 ILE 124 HG13 0.07 0.02 -0.25 -0.04 1.21 1.01 1gvyA1 ILE 124 HG23 -0.57 0.06 -0.15 -0.04 0.93 0.23 1gvyA1 ILE 124 HD13 -0.29 -0.02 -0.09 -0.04 0.88 0.45 1gvyA1 VAL 125 H 0.01 0.12 0.12 -0.55 8.24 7.95 1gvyA1 VAL 125 HA -0.12 0.13 0.39 -0.75 4.13 3.77 1gvyA1 VAL 125 HB -0.05 -0.06 0.15 -0.04 2.12 2.12 1gvyA1 VAL 125 HG13 -0.17 0.04 -0.08 -0.04 0.97 0.72 1gvyA1 VAL 125 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 1gvyA1 ALA 126 H -0.09 0.10 -0.16 -0.55 8.40 7.70 1gvyA1 ALA 126 HA -0.09 0.12 0.35 -0.75 4.34 3.97 1gvyA1 ALA 126 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 1gvyA1 GLN 127 H -0.18 0.07 -0.36 -0.55 8.47 7.44 1gvyA1 GLN 127 HA -0.04 0.15 0.43 -0.75 4.36 4.14 1gvyA1 GLN 127 HB2 -0.41 0.04 0.04 -0.04 2.15 1.77 1gvyA1 GLN 127 HB3 0.12 -0.07 -0.06 -0.04 2.02 1.98 1gvyA1 GLN 127 HG2 0.10 0.07 -0.21 -0.04 2.40 2.32 1gvyA1 GLN 127 HG3 0.01 0.11 -0.55 -0.04 2.39 1.92 1gvyA1 GLN 127 HE21 -0.01 0.01 0.04 -0.04 6.97 6.97 1gvyA1 GLN 127 HE22 0.04 0.53 0.20 -0.04 7.69 8.42 1gvyA1 VAL 128 H -0.37 0.64 -0.09 -0.55 8.24 7.87 1gvyA1 VAL 128 HA -0.04 -0.00 0.42 -0.75 4.13 3.76 1gvyA1 VAL 128 HB -0.19 0.10 0.11 -0.04 2.12 2.10 1gvyA1 VAL 128 HG13 -0.09 0.01 -0.21 -0.04 0.97 0.64 1gvyA1 VAL 128 HG23 -0.26 0.01 -0.05 -0.04 0.95 0.60 1gvyA1 LYS 129 H -0.14 0.56 -0.20 -0.55 8.42 8.09 1gvyA1 LYS 129 HA -0.06 0.02 0.33 -0.75 4.32 3.85 1gvyA1 LYS 129 HB2 -0.09 0.11 0.18 -0.04 1.87 2.03 1gvyA1 LYS 129 HB3 -0.06 -0.07 0.01 -0.04 1.79 1.63 1gvyA1 LYS 129 HG2 -0.12 0.02 -0.01 -0.04 1.46 1.31 1gvyA1 LYS 129 HG3 -0.17 0.03 0.05 -0.04 1.46 1.34 1gvyA1 LYS 129 HD2 -0.14 0.01 0.01 -0.04 1.69 1.52 1gvyA1 LYS 129 HD3 -0.10 -0.10 -0.09 -0.04 1.68 1.35 1gvyA1 LYS 129 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1gvyA1 LYS 129 HE3 -0.08 0.13 0.04 -0.04 2.99 3.03 1gvyA1 LYS 130 H -0.07 0.45 -0.21 -0.55 8.42 8.03 1gvyA1 LYS 130 HA -0.06 0.01 0.43 -0.75 4.32 3.95 1gvyA1 LYS 130 HB2 -0.05 0.06 0.18 -0.04 1.87 2.02 1gvyA1 LYS 130 HB3 -0.08 0.01 -0.00 -0.04 1.79 1.68 1gvyA1 LYS 130 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.32 1gvyA1 LYS 130 HG3 -0.04 0.15 0.07 -0.04 1.46 1.60 1gvyA1 LYS 130 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1gvyA1 LYS 130 HD3 -0.02 -0.06 -0.20 -0.04 1.68 1.37 1gvyA1 LYS 130 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1gvyA1 LYS 130 HE3 -0.00 -0.08 -0.09 -0.04 2.99 2.79 1gvyA1 ALA 131 H -0.12 0.53 -0.14 -0.55 8.40 8.12 1gvyA1 ALA 131 HA -0.42 0.03 0.46 -0.75 4.34 3.66 1gvyA1 ALA 131 HB3 -0.74 0.00 0.03 -0.04 1.41 0.66 1gvyA1 TYR 132 H 0.01 0.64 -0.14 -0.55 8.29 8.25 1gvyA1 TYR 132 HA -0.09 0.18 0.39 -0.75 4.56 4.29 1gvyA1 TYR 132 HB2 -0.14 0.03 0.04 -0.04 3.06 2.95 1gvyA1 TYR 132 HB3 -0.15 0.06 0.10 -0.04 2.98 2.96 1gvyA1 TYR 132 HD2 -0.23 0.05 -0.02 -0.04 7.15 6.90 1gvyA1 TYR 132 HE2 -1.20 -0.04 -0.02 -0.04 6.85 5.55 1gvyA1 ALA 133 H -0.03 0.54 -0.17 -0.55 8.40 8.20 1gvyA1 ALA 133 HA -0.17 -0.02 0.45 -0.75 4.34 3.85 1gvyA1 ALA 133 HB3 -0.05 0.00 0.13 -0.04 1.41 1.45 1gvyA1 ARG 134 H -0.09 0.35 -0.44 -0.55 8.46 7.72 1gvyA1 ARG 134 HA -0.02 0.12 0.80 -0.75 4.34 4.50 1gvyA1 ARG 134 HB2 0.04 -0.07 0.15 -0.04 1.90 1.98 1gvyA1 ARG 134 HB3 -0.06 0.02 0.08 -0.04 1.80 1.80 1gvyA1 ARG 134 HG2 -0.12 0.15 0.13 -0.04 1.67 1.78 1gvyA1 ARG 134 HG3 0.07 -0.00 -0.07 -0.04 1.67 1.62 1gvyA1 ARG 134 HD2 -0.30 -0.08 -0.02 -0.04 3.22 2.78 1gvyA1 ARG 134 HD3 0.06 -0.08 0.00 -0.04 3.22 3.17 1gvyA1 GLY 135 H -0.11 0.44 -0.42 -0.55 8.43 7.79 1gvyA1 GLY 135 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1gvyA1 GLY 135 HA3 -0.01 0.06 0.50 -0.51 4.01 4.05 1gvyA1 GLY 136 H 0.01 0.42 -0.06 -0.55 8.43 8.26 1gvyA1 GLY 136 HA2 0.20 0.15 0.55 -0.51 4.01 4.40 1gvyA1 GLY 136 HA3 0.17 -0.08 0.21 -0.51 4.01 3.79 1gvyA1 ILE 137 H 0.23 0.62 0.33 -0.55 8.25 8.88 1gvyA1 ILE 137 HA 0.27 0.16 0.77 -0.75 4.18 4.62 1gvyA1 ILE 137 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 1gvyA1 ILE 137 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 1gvyA1 ILE 137 HG13 -0.01 0.09 -0.27 -0.04 1.21 0.97 1gvyA1 ILE 137 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.72 1gvyA1 ILE 137 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 1gvyA1 ILE 138 H 0.18 0.28 0.13 -0.55 8.25 8.29 1gvyA1 ILE 138 HA 0.19 0.18 0.84 -0.75 4.18 4.63 1gvyA1 ILE 138 HB 0.15 0.12 0.16 -0.04 1.89 2.28 1gvyA1 ILE 138 HG12 0.15 0.08 -0.10 -0.04 1.49 1.58 1gvyA1 ILE 138 HG13 0.07 0.02 -0.09 -0.04 1.21 1.17 1gvyA1 ILE 138 HG23 0.37 -0.03 -0.13 -0.04 0.93 1.10 1gvyA1 ILE 138 HD13 0.17 -0.01 -0.31 -0.04 0.88 0.68 1gvyA1 THR 139 H 0.07 0.72 0.37 -0.55 8.28 8.90 1gvyA1 THR 139 HA 0.07 0.17 0.90 -0.75 4.39 4.78 1gvyA1 THR 139 HB -0.00 0.03 -0.18 -0.04 4.32 4.13 1gvyA1 THR 139 HG23 -0.09 -0.02 -0.21 -0.04 1.22 0.85 1gvyA1 VAL 140 H 0.03 0.73 0.25 -0.55 8.24 8.69 1gvyA1 VAL 140 HA 0.05 0.19 0.86 -0.75 4.13 4.48 1gvyA1 VAL 140 HB 0.14 0.02 -0.01 -0.04 2.12 2.22 1gvyA1 VAL 140 HG13 -0.06 -0.03 -0.30 -0.04 0.97 0.54 1gvyA1 VAL 140 HG23 0.16 -0.01 -0.34 -0.04 0.95 0.71 1gvyA1 SER 141 H -0.03 0.56 0.41 -0.55 8.46 8.86 1gvyA1 SER 141 HA -0.38 0.35 0.96 -0.75 4.49 4.67 1gvyA1 SER 141 HB2 -0.44 -0.11 0.10 -0.04 3.95 3.45 1gvyA1 SER 141 HB3 -0.11 0.08 0.06 -0.04 3.93 3.91 1gvyA1 SER 142 H -0.65 0.24 0.17 -0.55 8.46 7.68 1gvyA1 SER 142 HA -0.50 0.05 1.13 -0.75 4.49 4.42 1gvyA1 SER 142 HB2 -1.78 0.03 0.05 -0.04 3.95 2.21 1gvyA1 SER 142 HB3 -1.00 0.14 -0.11 -0.04 3.93 2.91 1gvyA1 HIS 143 H -0.01 0.05 -0.01 -0.55 8.41 7.91 1gvyA1 HIS 143 HA -0.09 0.20 0.69 -0.75 4.63 4.67 1gvyA1 HIS 143 HB2 0.10 -0.09 0.14 -0.04 3.26 3.37 1gvyA1 HIS 143 HB3 -0.05 0.03 0.11 -0.04 3.20 3.25 1gvyA1 HIS 143 HD2 -0.57 0.03 -0.07 -0.04 6.97 6.31 1gvyA1 HIS 143 HE1 0.30 0.02 -0.11 -0.04 7.75 7.90 1gvyA1 PHE 144 H -0.08 0.37 -0.18 -0.55 8.34 7.90 1gvyA1 PHE 144 HA -0.02 0.00 0.40 -0.75 4.62 4.24 1gvyA1 PHE 144 HB2 0.47 -0.02 0.09 -0.04 3.15 3.65 1gvyA1 PHE 144 HB3 0.45 0.20 -0.02 -0.04 3.06 3.66 1gvyA1 PHE 144 HD2 -0.02 0.01 -0.00 -0.04 7.28 7.22 1gvyA1 PHE 144 HE2 -0.11 0.02 -0.04 -0.04 7.38 7.21 1gvyA1 PHE 144 HZ 0.16 0.05 -0.08 -0.04 7.32 7.41 1gvyA1 ASP 145 H -0.04 0.10 0.13 -0.55 8.40 8.05 1gvyA1 ASP 145 HA 0.29 -0.12 0.48 -0.75 4.63 4.53 1gvyA1 ASP 145 HB2 -0.07 -0.04 0.07 -0.04 2.71 2.63 1gvyA1 ASP 145 HB3 0.12 0.23 0.18 -0.04 2.70 3.19 1gvyA1 ASN 146 H 0.07 0.44 -0.18 -0.55 8.53 8.32 1gvyA1 ASN 146 HA -1.48 0.17 0.51 -0.75 4.76 3.20 1gvyA1 ASN 146 HB2 -0.06 0.30 -0.03 -0.04 2.88 3.05 1gvyA1 ASN 146 HB3 -0.14 -0.19 0.06 -0.04 2.79 2.48 1gvyA1 ASN 146 HD21 -0.08 0.30 -0.04 -0.04 7.03 7.16 1gvyA1 ASN 146 HD22 0.03 0.30 0.03 -0.04 7.74 8.06 1gvyA1 PRO 147 HA -0.15 0.07 0.24 -0.51 4.44 4.09 1gvyA1 PRO 147 HB2 -0.28 0.05 -0.06 -0.04 2.28 1.96 1gvyA1 PRO 147 HB3 -0.32 -0.04 0.05 -0.04 2.02 1.67 1gvyA1 PRO 147 HG2 -0.54 0.10 0.05 -0.04 2.03 1.60 1gvyA1 PRO 147 HG3 -0.24 0.05 0.03 -0.04 2.03 1.83 1gvyA1 PRO 147 HD2 -1.71 0.06 0.16 -0.04 3.68 2.16 1gvyA1 PRO 147 HD3 -1.33 0.40 0.30 -0.04 3.65 2.98 1gvyA1 LYS 148 H -0.52 0.10 -0.37 -0.55 8.42 7.08 1gvyA1 LYS 148 HA -1.62 0.14 0.55 -0.75 4.32 2.63 1gvyA1 LYS 148 HB2 -0.44 -0.02 0.01 -0.04 1.87 1.38 1gvyA1 LYS 148 HB3 -0.38 0.03 -0.06 -0.04 1.79 1.35 1gvyA1 LYS 148 HG2 -0.32 -0.01 -0.12 -0.04 1.46 0.96 1gvyA1 LYS 148 HG3 -0.78 -0.01 0.07 -0.04 1.46 0.70 1gvyA1 LYS 148 HD2 -0.09 -0.10 0.02 -0.04 1.69 1.48 1gvyA1 LYS 148 HD3 -0.13 0.21 -0.03 -0.04 1.68 1.69 1gvyA1 LYS 148 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1gvyA1 LYS 148 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1gvyA1 THR 149 H -0.29 0.24 -0.20 -0.55 8.28 7.48 1gvyA1 THR 149 HA -0.16 0.27 0.93 -0.75 4.39 4.69 1gvyA1 THR 149 HB -0.08 -0.01 0.15 -0.04 4.32 4.33 1gvyA1 THR 149 HG23 -0.15 0.01 -0.21 -0.04 1.22 0.84 1gvyA1 ASP 150 H -0.10 0.33 -0.00 -0.55 8.40 8.08 1gvyA1 ASP 150 HA 0.02 -0.00 0.23 -0.75 4.63 4.12 1gvyA1 ASP 150 HB2 0.10 -0.00 0.14 -0.04 2.71 2.90 1gvyA1 ASP 150 HB3 0.08 0.10 0.04 -0.04 2.70 2.88 1gvyA1 THR 151 H -0.01 0.11 -0.36 -0.55 8.28 7.47 1gvyA1 THR 151 HA 0.04 0.15 0.69 -0.75 4.39 4.52 1gvyA1 THR 151 HB 0.03 0.02 0.12 -0.04 4.32 4.45 1gvyA1 THR 151 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 1gvyA1 GLN 152 H -0.00 0.54 -0.26 -0.55 8.47 8.20 1gvyA1 GLN 152 HA 0.01 0.16 0.52 -0.75 4.36 4.30 1gvyA1 GLN 152 HB2 -0.02 0.06 0.03 -0.04 2.15 2.19 1gvyA1 GLN 152 HB3 -0.00 -0.05 0.11 -0.04 2.02 2.03 1gvyA1 GLN 152 HG2 -0.02 -0.08 -0.08 -0.04 2.40 2.18 1gvyA1 GLN 152 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.31 1gvyA1 GLN 152 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1gvyA1 GLN 152 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.62 1gvyA1 LYS 153 H 0.03 0.19 -0.44 -0.55 8.42 7.65 1gvyA1 LYS 153 HA 0.04 0.07 0.20 -0.75 4.32 3.88 1gvyA1 LYS 153 HB2 0.06 0.03 -0.02 -0.04 1.87 1.91 1gvyA1 LYS 153 HB3 0.08 -0.05 -0.12 -0.04 1.79 1.66 1gvyA1 LYS 153 HG2 0.08 0.11 0.02 -0.04 1.46 1.63 1gvyA1 LYS 153 HG3 0.06 0.09 0.07 -0.04 1.46 1.64 1gvyA1 LYS 153 HD2 0.08 0.05 0.02 -0.04 1.69 1.80 1gvyA1 LYS 153 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.65 1gvyA1 LYS 153 HE2 0.14 -0.08 -0.09 -0.04 2.99 2.92 1gvyA1 LYS 153 HE3 0.10 0.06 0.04 -0.04 2.99 3.15 1gvyA1 GLY 154 H 0.07 0.07 -0.10 -0.55 8.43 7.92 1gvyA1 GLY 154 HA2 0.06 0.04 0.40 -0.51 4.01 4.00 1gvyA1 GLY 154 HA3 0.05 0.13 0.40 -0.51 4.01 4.07 1gvyA1 VAL 155 H 0.05 0.25 0.07 -0.55 8.24 8.06 1gvyA1 VAL 155 HA 0.10 0.19 0.83 -0.75 4.13 4.49 1gvyA1 VAL 155 HB 0.04 -0.04 0.19 -0.04 2.12 2.27 1gvyA1 VAL 155 HG13 0.07 0.05 -0.04 -0.04 0.97 1.00 1gvyA1 VAL 155 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1gvyA1 TRP 156 H 0.27 0.23 0.09 -0.55 7.97 8.01 1gvyA1 TRP 156 HA 0.06 -0.02 0.37 -0.75 4.62 4.27 1gvyA1 TRP 156 HB2 0.01 0.05 0.10 -0.04 3.23 3.34 1gvyA1 TRP 156 HB3 -0.02 0.05 0.07 -0.04 3.23 3.28 1gvyA1 TRP 156 HD1 0.05 0.03 -0.02 -0.04 7.22 7.24 1gvyA1 TRP 156 HE1 -0.05 -0.06 -0.02 -0.04 10.20 10.03 1gvyA1 TRP 156 HE3 -0.05 0.02 -0.37 -0.04 7.59 7.15 1gvyA1 TRP 156 HZ2 -1.21 -0.06 -0.03 -0.04 7.44 6.10 1gvyA1 TRP 156 HZ3 -0.10 0.01 -0.08 -0.04 7.13 6.92 1gvyA1 TRP 156 HH2 -0.39 -0.01 -0.03 -0.04 7.19 6.72 1gvyA1 PRO 157 HA -1.68 0.03 0.28 -0.51 4.44 2.56 1gvyA1 PRO 157 HB2 -0.62 -0.16 -0.23 -0.04 2.28 1.23 1gvyA1 PRO 157 HB3 -2.52 0.05 -0.02 -0.04 2.02 -0.52 1gvyA1 PRO 157 HG2 -0.29 -0.05 -0.16 -0.04 2.03 1.49 1gvyA1 PRO 157 HG3 -0.41 0.11 -0.00 -0.04 2.03 1.69 1gvyA1 PRO 157 HD2 -0.17 0.10 0.18 -0.04 3.68 3.76 1gvyA1 PRO 157 HD3 -0.25 0.13 0.25 -0.04 3.65 3.73 1gvyA1 VAL 158 H -0.13 0.62 0.16 -0.55 8.24 8.34 1gvyA1 VAL 158 HA -0.07 -0.07 0.33 -0.75 4.13 3.56 1gvyA1 VAL 158 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 1gvyA1 VAL 158 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.69 1gvyA1 VAL 158 HG23 -0.03 0.03 0.06 -0.04 0.95 0.96 1gvyA1 GLY 159 H -0.03 0.09 0.15 -0.55 8.43 8.10 1gvyA1 GLY 159 HA2 -0.02 -0.08 0.09 -0.51 4.01 3.49 1gvyA1 GLY 159 HA3 0.02 0.15 0.32 -0.51 4.01 3.99 1gvyA1 THR 160 H 0.04 0.49 -0.30 -0.55 8.28 7.96 1gvyA1 THR 160 HA 0.24 0.18 0.83 -0.75 4.39 4.89 1gvyA1 THR 160 HB 0.59 -0.07 0.12 -0.04 4.32 4.93 1gvyA1 THR 160 HG23 0.24 0.07 -0.15 -0.04 1.22 1.34 1gvyA1 SER 161 H 0.28 0.17 0.01 -0.55 8.46 8.37 1gvyA1 SER 161 HA 0.35 0.18 0.41 -0.75 4.49 4.68 1gvyA1 SER 161 HB2 -1.04 -0.05 -0.01 -0.04 3.95 2.80 1gvyA1 SER 161 HB3 -0.85 -0.04 -0.01 -0.04 3.93 2.99 1gvyA1 TRP 162 H 0.51 -0.01 -0.39 -0.55 7.97 7.53 1gvyA1 TRP 162 HA 0.17 0.37 0.54 -0.75 4.62 4.94 1gvyA1 TRP 162 HB2 -0.26 -0.04 -0.00 -0.04 3.23 2.88 1gvyA1 TRP 162 HB3 -0.11 0.03 0.11 -0.04 3.23 3.22 1gvyA1 TRP 162 HD1 0.12 0.05 -0.02 -0.04 7.22 7.32 1gvyA1 TRP 162 HE1 0.23 -0.03 -0.08 -0.04 10.20 10.28 1gvyA1 TRP 162 HE3 0.38 -0.04 -0.00 -0.04 7.59 7.90 1gvyA1 TRP 162 HZ2 0.31 -0.01 -0.07 -0.04 7.44 7.63 1gvyA1 TRP 162 HZ3 0.37 0.02 -0.01 -0.04 7.13 7.47 1gvyA1 TRP 162 HH2 0.09 -0.01 -0.04 -0.04 7.19 7.18 1gvyA1 ASP 163 H 0.16 0.34 -0.42 -0.55 8.40 7.94 1gvyA1 ASP 163 HA -0.03 0.03 0.59 -0.75 4.63 4.47 1gvyA1 ASP 163 HB2 -0.03 0.10 0.12 -0.04 2.71 2.87 1gvyA1 ASP 163 HB3 0.06 0.16 0.16 -0.04 2.70 3.04 1gvyA1 GLN 164 H 0.02 0.17 0.04 -0.55 8.47 8.15 1gvyA1 GLN 164 HA 0.04 0.10 -0.13 -0.75 4.36 3.62 1gvyA1 GLN 164 HB2 0.02 -0.06 -0.01 -0.04 2.15 2.06 1gvyA1 GLN 164 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 1gvyA1 GLN 164 HG2 0.01 0.05 -0.18 -0.04 2.40 2.23 1gvyA1 GLN 164 HG3 0.05 0.15 -0.02 -0.04 2.39 2.52 1gvyA1 GLN 164 HE21 0.08 -0.08 -0.00 -0.04 6.97 6.93 1gvyA1 GLN 164 HE22 0.12 0.06 0.08 -0.04 7.69 7.91 1gvyA1 THR 165 H 0.02 -0.05 -0.55 -0.55 8.28 7.15 1gvyA1 THR 165 HA 0.01 0.07 0.37 -0.75 4.39 4.08 1gvyA1 THR 165 HB -0.04 -0.06 -0.02 -0.04 4.32 4.15 1gvyA1 THR 165 HG23 -0.06 0.04 -0.17 -0.04 1.22 0.99 1gvyA1 PRO 166 HA 0.13 0.14 0.49 -0.51 4.44 4.69 1gvyA1 PRO 166 HB2 0.04 -0.08 0.15 -0.04 2.28 2.34 1gvyA1 PRO 166 HB3 0.06 0.16 0.25 -0.04 2.02 2.45 1gvyA1 PRO 166 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 1gvyA1 PRO 166 HG3 0.03 0.11 0.11 -0.04 2.03 2.24 1gvyA1 PRO 166 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 1gvyA1 PRO 166 HD3 0.02 0.16 0.25 -0.04 3.65 4.03 1gvyA1 ALA 167 H 0.28 0.39 0.32 -0.55 8.40 8.84 1gvyA1 ALA 167 HA -0.05 0.11 0.86 -0.75 4.34 4.51 1gvyA1 ALA 167 HB3 -0.37 0.02 -0.01 -0.04 1.41 1.01 1gvyA1 VAL 168 H 0.20 0.24 0.16 -0.55 8.24 8.29 1gvyA1 VAL 168 HA 0.24 0.15 0.58 -0.75 4.13 4.35 1gvyA1 VAL 168 HB 0.12 0.01 0.19 -0.04 2.12 2.40 1gvyA1 VAL 168 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.79 1gvyA1 VAL 168 HG23 0.30 0.06 0.06 -0.04 0.95 1.32 1gvyA1 VAL 169 H 0.06 0.19 0.06 -0.55 8.24 7.99 1gvyA1 VAL 169 HA -0.00 0.09 0.37 -0.75 4.13 3.84 1gvyA1 VAL 169 HB 0.02 0.01 0.07 -0.04 2.12 2.19 1gvyA1 VAL 169 HG13 0.00 0.02 -0.14 -0.04 0.97 0.80 1gvyA1 VAL 169 HG23 0.02 0.01 0.07 -0.04 0.95 1.02 1gvyA1 ASP 170 H 0.02 0.09 -0.42 -0.55 8.40 7.54 1gvyA1 ASP 170 HA 0.01 0.14 0.55 -0.75 4.63 4.58 1gvyA1 ASP 170 HB2 0.07 0.07 -0.01 -0.04 2.71 2.80 1gvyA1 ASP 170 HB3 0.23 -0.13 0.14 -0.04 2.70 2.91 1gvyA1 SER 171 H -0.01 0.37 -0.62 -0.55 8.46 7.65 1gvyA1 SER 171 HA -0.05 0.01 0.54 -0.75 4.49 4.24 1gvyA1 SER 171 HB2 0.01 0.11 0.09 -0.04 3.95 4.13 1gvyA1 SER 171 HB3 -0.05 -0.08 0.03 -0.04 3.93 3.79 1gvyA1 LEU 172 H -0.09 0.22 -0.06 -0.55 8.37 7.90 1gvyA1 LEU 172 HA -0.43 0.11 0.68 -0.75 4.35 3.96 1gvyA1 LEU 172 HB2 -0.12 0.04 0.07 -0.04 1.64 1.59 1gvyA1 LEU 172 HB3 -0.21 0.06 0.08 -0.04 1.64 1.53 1gvyA1 LEU 172 HG -0.09 0.08 0.04 -0.04 1.64 1.63 1gvyA1 LEU 172 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 1gvyA1 LEU 172 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.53 1gvyA1 PRO 173 HA -0.14 0.00 0.43 -0.51 4.44 4.22 1gvyA1 PRO 173 HB2 -0.09 0.02 0.07 -0.04 2.28 2.23 1gvyA1 PRO 173 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1gvyA1 PRO 173 HG2 -0.13 0.05 0.09 -0.04 2.03 2.00 1gvyA1 PRO 173 HG3 -0.31 0.06 0.09 -0.04 2.03 1.82 1gvyA1 PRO 173 HD2 -0.37 0.09 0.19 -0.04 3.68 3.55 1gvyA1 PRO 173 HD3 -1.17 0.14 0.23 -0.04 3.65 2.82 1gvyA1 GLY 174 H -0.08 0.15 0.14 -0.55 8.43 8.09 1gvyA1 GLY 174 HA2 -0.05 -0.02 0.35 -0.51 4.01 3.78 1gvyA1 GLY 174 HA3 -0.05 0.14 0.70 -0.51 4.01 4.29 1gvyA1 GLY 175 H -0.09 0.65 -0.33 -0.55 8.43 8.11 1gvyA1 GLY 175 HA2 -0.06 0.02 0.61 -0.51 4.01 4.07 1gvyA1 GLY 175 HA3 -0.06 0.07 0.19 -0.51 4.01 3.70 1gvyA1 ALA 176 H -0.10 0.10 0.24 -0.55 8.40 8.09 1gvyA1 ALA 176 HA -0.22 0.08 0.28 -0.75 4.34 3.73 1gvyA1 ALA 176 HB3 -0.41 -0.00 0.15 -0.04 1.41 1.10 1gvyA1 TYR 177 H -0.06 0.56 -0.16 -0.55 8.29 8.08 1gvyA1 TYR 177 HA -0.11 0.14 0.76 -0.75 4.56 4.60 1gvyA1 TYR 177 HB2 -0.15 0.03 -0.20 -0.04 3.06 2.71 1gvyA1 TYR 177 HB3 -0.17 -0.01 -0.07 -0.04 2.98 2.68 1gvyA1 TYR 177 HD2 -0.09 -0.00 0.02 -0.04 7.15 7.03 1gvyA1 TYR 177 HE2 -0.06 -0.02 0.02 -0.04 6.85 6.75 1gvyA1 ASN 178 H -0.10 0.47 -0.24 -0.55 8.53 8.12 1gvyA1 ASN 178 HA -0.11 0.17 0.49 -0.75 4.76 4.55 1gvyA1 ASN 178 HB2 -0.13 0.17 -0.36 -0.04 2.88 2.52 1gvyA1 ASN 178 HB3 -0.10 0.05 0.00 -0.04 2.79 2.71 1gvyA1 ASN 178 HD21 -0.26 -0.07 -0.02 -0.04 7.03 6.64 1gvyA1 ASN 178 HD22 -0.30 0.57 0.02 -0.04 7.74 7.99 1gvyA1 PRO 179 HA -0.06 0.05 0.41 -0.51 4.44 4.32 1gvyA1 PRO 179 HB2 -0.07 0.04 -0.02 -0.04 2.28 2.19 1gvyA1 PRO 179 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 1gvyA1 PRO 179 HG2 -0.08 0.10 0.04 -0.04 2.03 2.04 1gvyA1 PRO 179 HG3 -0.05 0.01 0.01 -0.04 2.03 1.96 1gvyA1 PRO 179 HD2 -0.12 0.20 -0.15 -0.04 3.68 3.57 1gvyA1 PRO 179 HD3 -0.09 0.14 -0.00 -0.04 3.65 3.65 1gvyA1 VAL 180 H -0.11 0.34 -0.31 -0.55 8.24 7.61 1gvyA1 VAL 180 HA -0.20 0.04 0.50 -0.75 4.13 3.72 1gvyA1 VAL 180 HB -0.14 0.14 0.22 -0.04 2.12 2.30 1gvyA1 VAL 180 HG13 -0.26 -0.01 -0.02 -0.04 0.97 0.64 1gvyA1 VAL 180 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 1gvyA1 LEU 181 H -0.27 0.47 0.05 -0.55 8.37 8.07 1gvyA1 LEU 181 HA -0.68 -0.02 0.43 -0.75 4.35 3.32 1gvyA1 LEU 181 HB2 -0.15 -0.03 0.14 -0.04 1.64 1.56 1gvyA1 LEU 181 HB3 -0.14 0.21 0.20 -0.04 1.64 1.88 1gvyA1 LEU 181 HG -0.05 -0.02 -0.21 -0.04 1.64 1.31 1gvyA1 LEU 181 HD13 0.08 -0.03 0.06 -0.04 0.93 0.99 1gvyA1 LEU 181 HD23 0.13 0.04 -0.01 -0.04 0.89 1.00 1gvyA1 ASN 182 H -0.21 0.62 -0.19 -0.55 8.53 8.21 1gvyA1 ASN 182 HA -0.49 -0.02 0.40 -0.75 4.76 3.90 1gvyA1 ASN 182 HB2 -0.09 0.11 0.12 -0.04 2.88 2.98 1gvyA1 ASN 182 HB3 -0.07 -0.04 0.03 -0.04 2.79 2.67 1gvyA1 ASN 182 HD21 0.11 -0.04 -0.10 -0.04 7.03 6.96 1gvyA1 ASN 182 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.63 1gvyA1 GLY 183 H -0.19 0.47 -0.26 -0.55 8.43 7.90 1gvyA1 GLY 183 HA2 0.01 0.01 0.42 -0.51 4.01 3.94 1gvyA1 GLY 183 HA3 -0.04 0.07 0.33 -0.51 4.01 3.87 1gvyA1 TYR 184 H -0.29 0.45 -0.11 -0.55 8.29 7.79 1gvyA1 TYR 184 HA -0.02 -0.01 0.53 -0.75 4.56 4.32 1gvyA1 TYR 184 HB2 -0.50 0.16 0.14 -0.04 3.06 2.81 1gvyA1 TYR 184 HB3 -0.39 -0.13 0.03 -0.04 2.98 2.45 1gvyA1 TYR 184 HD2 -0.26 -0.04 0.01 -0.04 7.15 6.82 1gvyA1 TYR 184 HE2 0.02 0.11 -0.09 -0.04 6.85 6.85 1gvyA1 LEU 185 H -0.10 0.56 -0.08 -0.55 8.37 8.21 1gvyA1 LEU 185 HA 0.13 -0.04 0.43 -0.75 4.35 4.11 1gvyA1 LEU 185 HB2 -0.31 0.11 0.12 -0.04 1.64 1.52 1gvyA1 LEU 185 HB3 0.12 -0.02 -0.00 -0.04 1.64 1.69 1gvyA1 LEU 185 HG -0.16 0.12 0.05 -0.04 1.64 1.62 1gvyA1 LEU 185 HD13 -0.25 0.00 -0.03 -0.04 0.93 0.61 1gvyA1 LEU 185 HD23 0.18 -0.02 -0.01 -0.04 0.89 0.99 1gvyA1 ASP 186 H 0.08 0.73 -0.12 -0.55 8.40 8.54 1gvyA1 ASP 186 HA 0.17 0.04 0.47 -0.75 4.63 4.56 1gvyA1 ASP 186 HB2 0.09 0.12 0.17 -0.04 2.71 3.05 1gvyA1 ASP 186 HB3 0.09 -0.05 -0.03 -0.04 2.70 2.67 1gvyA1 GLN 187 H 0.11 0.48 -0.23 -0.55 8.47 8.29 1gvyA1 GLN 187 HA 0.10 0.05 0.56 -0.75 4.36 4.32 1gvyA1 GLN 187 HB2 0.13 0.10 0.22 -0.04 2.15 2.55 1gvyA1 GLN 187 HB3 0.10 0.02 0.04 -0.04 2.02 2.13 1gvyA1 GLN 187 HG2 0.09 -0.02 0.07 -0.04 2.40 2.50 1gvyA1 GLN 187 HG3 0.10 0.14 0.11 -0.04 2.39 2.69 1gvyA1 GLN 187 HE21 0.15 -0.04 -0.01 -0.04 6.97 7.03 1gvyA1 GLN 187 HE22 0.13 0.24 -0.11 -0.04 7.69 7.91 1gvyA1 VAL 188 H 0.14 0.53 -0.06 -0.55 8.24 8.31 1gvyA1 VAL 188 HA 0.08 -0.03 0.40 -0.75 4.13 3.82 1gvyA1 VAL 188 HB 0.14 0.14 0.14 -0.04 2.12 2.50 1gvyA1 VAL 188 HG13 -0.16 -0.02 -0.12 -0.04 0.97 0.63 1gvyA1 VAL 188 HG23 0.27 0.03 0.01 -0.04 0.95 1.22 1gvyA1 ALA 189 H 0.10 0.58 -0.22 -0.55 8.40 8.31 1gvyA1 ALA 189 HA -0.08 -0.04 0.33 -0.75 4.34 3.80 1gvyA1 ALA 189 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 1gvyA1 GLU 190 H 0.08 0.60 -0.08 -0.55 8.60 8.66 1gvyA1 GLU 190 HA 0.01 0.06 0.41 -0.75 4.29 4.01 1gvyA1 GLU 190 HB2 0.05 0.06 0.13 -0.04 2.09 2.28 1gvyA1 GLU 190 HB3 0.09 0.02 0.12 -0.04 1.99 2.18 1gvyA1 GLU 190 HG2 0.04 -0.02 -0.13 -0.04 2.34 2.18 1gvyA1 GLU 190 HG3 0.01 0.00 0.05 -0.04 2.34 2.35 1gvyA1 TRP 191 H 0.27 0.54 -0.27 -0.55 7.97 7.96 1gvyA1 TRP 191 HA -0.04 0.01 0.43 -0.75 4.62 4.26 1gvyA1 TRP 191 HB2 -0.00 0.05 0.11 -0.04 3.23 3.34 1gvyA1 TRP 191 HB3 -0.01 0.11 0.17 -0.04 3.23 3.47 1gvyA1 TRP 191 HD1 -0.04 0.02 0.04 -0.04 7.22 7.20 1gvyA1 TRP 191 HE1 -0.10 -0.18 -0.03 -0.04 10.20 9.84 1gvyA1 TRP 191 HE3 0.04 0.13 -0.13 -0.04 7.59 7.58 1gvyA1 TRP 191 HZ2 -0.14 -0.07 -0.17 -0.04 7.44 7.01 1gvyA1 TRP 191 HZ3 0.16 0.01 -0.14 -0.04 7.13 7.11 1gvyA1 TRP 191 HH2 0.01 -0.01 -0.17 -0.04 7.19 6.98 1gvyA1 ALA 192 H 0.24 0.62 -0.06 -0.55 8.40 8.65 1gvyA1 ALA 192 HA -0.25 0.01 0.35 -0.75 4.34 3.69 1gvyA1 ALA 192 HB3 -0.30 -0.01 0.04 -0.04 1.41 1.09 1gvyA1 ASN 193 H -0.11 0.70 -0.15 -0.55 8.53 8.43 1gvyA1 ASN 193 HA -0.16 -0.03 0.47 -0.75 4.76 4.29 1gvyA1 ASN 193 HB2 -0.08 0.08 0.11 -0.04 2.88 2.95 1gvyA1 ASN 193 HB3 -0.09 -0.06 0.08 -0.04 2.79 2.68 1gvyA1 ASN 193 HD21 -0.08 0.30 -0.05 -0.04 7.03 7.16 1gvyA1 ASN 193 HD22 -0.06 -0.10 -0.06 -0.04 7.74 7.48 1gvyA1 ASN 194 H -0.20 0.36 -0.55 -0.55 8.53 7.60 1gvyA1 ASN 194 HA -0.14 0.15 0.82 -0.75 4.76 4.84 1gvyA1 ASN 194 HB2 -0.15 0.13 0.07 -0.04 2.88 2.89 1gvyA1 ASN 194 HB3 -0.14 -0.12 0.14 -0.04 2.79 2.64 1gvyA1 ASN 194 HD21 -0.04 -0.09 -0.05 -0.04 7.03 6.80 1gvyA1 ASN 194 HD22 -0.05 0.53 0.06 -0.04 7.74 8.24 1gvyA1 LEU 195 H -0.35 0.43 -0.21 -0.55 8.37 7.69 1gvyA1 LEU 195 HA -0.46 -0.01 0.61 -0.75 4.35 3.73 1gvyA1 LEU 195 HB2 -1.04 0.12 0.12 -0.04 1.64 0.80 1gvyA1 LEU 195 HB3 -0.51 0.09 0.30 -0.04 1.64 1.48 1gvyA1 LEU 195 HG -0.46 -0.02 -0.12 -0.04 1.64 1.00 1gvyA1 LEU 195 HD13 -0.75 -0.03 -0.02 -0.04 0.93 0.09 1gvyA1 LEU 195 HD23 -0.62 0.02 -0.07 -0.04 0.89 0.18 1gvyA1 LYS 196 H -0.23 0.27 0.21 -0.55 8.42 8.11 1gvyA1 LYS 196 HA -0.20 0.23 0.78 -0.75 4.32 4.38 1gvyA1 LYS 196 HB2 -0.13 0.02 -0.04 -0.04 1.87 1.67 1gvyA1 LYS 196 HB3 -0.11 -0.07 -0.21 -0.04 1.79 1.36 1gvyA1 LYS 196 HG2 -0.13 -0.02 -0.59 -0.04 1.46 0.69 1gvyA1 LYS 196 HG3 -0.17 -0.09 -0.81 -0.04 1.46 0.35 1gvyA1 LYS 196 HD2 -0.11 -0.01 -0.09 -0.04 1.69 1.44 1gvyA1 LYS 196 HD3 -0.09 -0.02 -0.09 -0.04 1.68 1.44 1gvyA1 LYS 196 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.84 1gvyA1 LYS 196 HE3 -0.11 0.18 -0.04 -0.04 2.99 2.97 1gvyA1 ASP 197 H -0.11 0.70 0.18 -0.55 8.40 8.62 1gvyA1 ASP 197 HA -0.04 0.16 0.64 -0.75 4.63 4.64 1gvyA1 ASP 197 HB2 0.07 -0.08 0.18 -0.04 2.71 2.84 1gvyA1 ASP 197 HB3 0.12 0.12 0.07 -0.04 2.70 2.97 1gvyA1 GLU 198 H -0.01 0.19 0.15 -0.55 8.60 8.38 1gvyA1 GLU 198 HA -0.04 0.15 0.36 -0.75 4.29 4.01 1gvyA1 GLU 198 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.17 1gvyA1 GLU 198 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1gvyA1 GLU 198 HG2 -0.03 0.02 0.05 -0.04 2.34 2.33 1gvyA1 GLU 198 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.28 1gvyA1 GLN 199 H -0.02 0.01 -0.33 -0.55 8.47 7.59 1gvyA1 GLN 199 HA -0.02 0.25 0.83 -0.75 4.36 4.66 1gvyA1 GLN 199 HB2 -0.01 -0.02 0.00 -0.04 2.15 2.08 1gvyA1 GLN 199 HB3 -0.01 0.05 0.13 -0.04 2.02 2.14 1gvyA1 GLN 199 HG2 -0.01 -0.10 0.00 -0.04 2.40 2.25 1gvyA1 GLN 199 HG3 -0.01 0.05 -0.00 -0.04 2.39 2.39 1gvyA1 GLN 199 HE21 -0.02 0.03 -0.05 -0.04 6.97 6.89 1gvyA1 GLN 199 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1gvyA1 GLY 200 H -0.04 0.49 -0.40 -0.55 8.43 7.93 1gvyA1 GLY 200 HA2 -0.06 0.08 0.20 -0.51 4.01 3.72 1gvyA1 GLY 200 HA3 -0.04 0.10 0.47 -0.51 4.01 4.03 1gvyA1 ARG 201 H -0.04 -0.07 -0.25 -0.55 8.46 7.55 1gvyA1 ARG 201 HA -0.06 0.18 0.79 -0.75 4.34 4.50 1gvyA1 ARG 201 HB2 -0.01 -0.08 0.03 -0.04 1.90 1.79 1gvyA1 ARG 201 HB3 -0.03 0.06 0.05 -0.04 1.80 1.84 1gvyA1 ARG 201 HG2 -0.02 0.08 -0.12 -0.04 1.67 1.57 1gvyA1 ARG 201 HG3 -0.02 0.01 -0.19 -0.04 1.67 1.43 1gvyA1 ARG 201 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 1gvyA1 ARG 201 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1gvyA1 LEU 202 H -0.09 0.09 0.15 -0.55 8.37 7.97 1gvyA1 LEU 202 HA -0.19 0.29 0.49 -0.75 4.35 4.19 1gvyA1 LEU 202 HB2 -0.10 -0.14 0.05 -0.04 1.64 1.41 1gvyA1 LEU 202 HB3 -0.15 0.09 -0.03 -0.04 1.64 1.51 1gvyA1 LEU 202 HG -0.10 -0.04 0.06 -0.04 1.64 1.52 1gvyA1 LEU 202 HD13 -0.09 -0.03 0.01 -0.04 0.93 0.77 1gvyA1 LEU 202 HD23 -0.16 0.09 -0.08 -0.04 0.89 0.70 1gvyA1 ILE 203 H -0.32 0.67 0.30 -0.55 8.25 8.35 1gvyA1 ILE 203 HA -0.81 0.11 0.72 -0.75 4.18 3.45 1gvyA1 ILE 203 HB -0.42 -0.02 0.05 -0.04 1.89 1.46 1gvyA1 ILE 203 HG12 -1.10 -0.00 -0.12 -0.04 1.49 0.23 1gvyA1 ILE 203 HG13 -0.42 0.03 -0.21 -0.04 1.21 0.57 1gvyA1 ILE 203 HG23 -0.70 0.03 -0.17 -0.04 0.93 0.04 1gvyA1 ILE 203 HD13 -0.29 -0.02 -0.28 -0.04 0.88 0.25 1gvyA1 PRO 204 HA 0.04 0.25 0.59 -0.51 4.44 4.80 1gvyA1 PRO 204 HB2 0.24 0.01 -0.08 -0.04 2.28 2.41 1gvyA1 PRO 204 HB3 0.16 -0.03 -0.02 -0.04 2.02 2.09 1gvyA1 PRO 204 HG2 0.23 0.16 -0.30 -0.04 2.03 2.08 1gvyA1 PRO 204 HG3 0.04 -0.09 -0.21 -0.04 2.03 1.73 1gvyA1 PRO 204 HD2 -0.41 0.10 0.14 -0.04 3.68 3.48 1gvyA1 PRO 204 HD3 -0.36 0.23 0.22 -0.04 3.65 3.71 1gvyA1 VAL 205 H 0.17 0.54 0.38 -0.55 8.24 8.79 1gvyA1 VAL 205 HA 0.12 0.24 0.85 -0.75 4.13 4.59 1gvyA1 VAL 205 HB 0.26 -0.02 0.01 -0.04 2.12 2.33 1gvyA1 VAL 205 HG13 0.10 -0.05 -0.41 -0.04 0.97 0.57 1gvyA1 VAL 205 HG23 0.23 0.04 -0.29 -0.04 0.95 0.89 1gvyA1 ILE 206 H 0.09 0.69 0.30 -0.55 8.25 8.78 1gvyA1 ILE 206 HA 0.05 0.11 0.72 -0.75 4.18 4.30 1gvyA1 ILE 206 HB 0.11 -0.07 0.20 -0.04 1.89 2.09 1gvyA1 ILE 206 HG12 0.19 0.01 -0.12 -0.04 1.49 1.52 1gvyA1 ILE 206 HG13 0.15 0.02 -0.09 -0.04 1.21 1.25 1gvyA1 ILE 206 HG23 0.17 -0.02 -0.27 -0.04 0.93 0.77 1gvyA1 ILE 206 HD13 0.25 0.01 -0.19 -0.04 0.88 0.92 1gvyA1 PHE 207 H -0.18 0.81 0.36 -0.55 8.34 8.78 1gvyA1 PHE 207 HA -0.34 0.17 0.81 -0.75 4.62 4.50 1gvyA1 PHE 207 HB2 -1.67 0.02 -0.00 -0.04 3.15 1.45 1gvyA1 PHE 207 HB3 -0.79 0.02 0.16 -0.04 3.06 2.41 1gvyA1 PHE 207 HD2 -0.17 0.01 -0.07 -0.04 7.28 7.01 1gvyA1 PHE 207 HE2 -0.10 -0.04 -0.15 -0.04 7.38 7.05 1gvyA1 PHE 207 HZ -0.08 -0.06 -0.11 -0.04 7.32 7.03 1gvyA1 ARG 208 H -0.50 0.77 0.34 -0.55 8.46 8.52 1gvyA1 ARG 208 HA -0.12 0.20 0.72 -0.75 4.34 4.39 1gvyA1 ARG 208 HB2 -0.05 0.05 -0.18 -0.04 1.90 1.67 1gvyA1 ARG 208 HB3 -0.21 -0.12 0.09 -0.04 1.80 1.53 1gvyA1 ARG 208 HG2 -0.09 -0.11 -0.24 -0.04 1.67 1.18 1gvyA1 ARG 208 HG3 0.02 0.09 -0.31 -0.04 1.67 1.43 1gvyA1 ARG 208 HD2 0.05 -0.05 -0.25 -0.04 3.22 2.94 1gvyA1 ARG 208 HD3 0.07 0.06 -0.23 -0.04 3.22 3.08 1gvyA1 LEU 209 H -0.20 0.48 0.25 -0.55 8.37 8.35 1gvyA1 LEU 209 HA -0.93 -0.01 0.63 -0.75 4.35 3.29 1gvyA1 LEU 209 HB2 -0.74 0.11 0.14 -0.04 1.64 1.11 1gvyA1 LEU 209 HB3 -0.83 0.03 -0.10 -0.04 1.64 0.70 1gvyA1 LEU 209 HG -0.75 -0.04 -0.15 -0.04 1.64 0.66 1gvyA1 LEU 209 HD13 -0.30 0.03 -0.04 -0.04 0.93 0.59 1gvyA1 LEU 209 HD23 -0.65 -0.02 -0.02 -0.04 0.89 0.16 1gvyA1 TYR 210 H -1.19 0.12 0.21 -0.55 8.29 6.88 1gvyA1 TYR 210 HA -1.96 0.01 0.37 -0.75 4.56 2.22 1gvyA1 TYR 210 HB2 -0.13 0.11 -0.07 -0.04 3.06 2.93 1gvyA1 TYR 210 HB3 -0.94 0.03 0.11 -0.04 2.98 2.14 1gvyA1 TYR 210 HD2 -1.17 0.02 -0.04 -0.04 7.15 5.91 1gvyA1 TYR 210 HE2 -0.03 0.07 -0.08 -0.04 6.85 6.77 1gvyA1 HIS 211 H -0.06 -0.03 -0.14 -0.55 8.41 7.63 1gvyA1 HIS 211 HA 0.02 0.15 0.30 -0.75 4.63 4.34 1gvyA1 HIS 211 HB2 0.01 0.05 0.04 -0.04 3.26 3.32 1gvyA1 HIS 211 HB3 -0.09 0.01 -0.12 -0.04 3.20 2.96 1gvyA1 HIS 211 HD2 -0.15 -0.03 -0.08 -0.04 6.97 6.67 1gvyA1 HIS 211 HE1 0.02 -0.01 -0.14 -0.04 7.75 7.58 1gvyA1 ALA 212 H 0.02 0.74 0.28 -0.55 8.40 8.89 1gvyA1 ALA 212 HA -0.08 -0.06 0.28 -0.75 4.34 3.72 1gvyA1 ALA 212 HB3 -0.02 0.03 -0.10 -0.04 1.41 1.27 1gvyA1 ASN 213 H -0.09 0.14 -0.08 -0.55 8.53 7.95 1gvyA1 ASN 213 HA -0.09 0.14 0.16 -0.75 4.76 4.21 1gvyA1 ASN 213 HB2 -0.42 0.10 0.07 -0.04 2.88 2.59 1gvyA1 ASN 213 HB3 0.21 0.31 -0.04 -0.04 2.79 3.23 1gvyA1 ASN 213 HD21 -0.11 0.01 -0.11 -0.04 7.03 6.78 1gvyA1 ASN 213 HD22 -1.06 0.04 -0.10 -0.04 7.74 6.58 1gvyA1 THR 214 H -0.26 -0.14 -0.17 -0.55 8.28 7.16 1gvyA1 THR 214 HA -0.19 0.25 0.89 -0.75 4.39 4.59 1gvyA1 THR 214 HB -0.19 0.04 0.18 -0.04 4.32 4.31 1gvyA1 THR 214 HG23 -0.10 0.02 0.03 -0.04 1.22 1.13 1gvyA1 GLY 215 H -0.59 0.31 -0.21 -0.55 8.43 7.40 1gvyA1 GLY 215 HA2 -0.34 0.24 0.81 -0.51 4.01 4.21 1gvyA1 GLY 215 HA3 -1.25 -0.01 0.37 -0.51 4.01 2.61 1gvyA1 SER 216 H -0.30 0.18 0.13 -0.55 8.46 7.93 1gvyA1 SER 216 HA -0.35 0.15 1.01 -0.75 4.49 4.56 1gvyA1 SER 216 HB2 -0.09 0.10 0.16 -0.04 3.95 4.08 1gvyA1 SER 216 HB3 -0.12 -0.08 -0.06 -0.04 3.93 3.63 1gvyA1 TRP 217 H -0.86 0.05 -0.04 -0.55 7.97 6.57 1gvyA1 TRP 217 HA -0.17 0.21 0.68 -0.75 4.62 4.59 1gvyA1 TRP 217 HB2 -0.22 0.04 0.08 -0.04 3.23 3.08 1gvyA1 TRP 217 HB3 -0.18 -0.01 0.07 -0.04 3.23 3.08 1gvyA1 TRP 217 HD1 -1.99 0.01 -0.24 -0.04 7.22 4.96 1gvyA1 TRP 217 HE1 -0.65 -0.01 -0.09 -0.04 10.20 9.40 1gvyA1 TRP 217 HE3 -0.15 -0.02 0.04 -0.04 7.59 7.42 1gvyA1 TRP 217 HZ2 -0.16 -0.03 -0.02 -0.04 7.44 7.20 1gvyA1 TRP 217 HZ3 -0.07 0.04 0.05 -0.04 7.13 7.11 1gvyA1 TRP 217 HH2 -0.07 0.02 0.01 -0.04 7.19 7.11 1gvyA1 PHE 218 H -0.80 0.02 -0.22 -0.55 8.34 6.79 1gvyA1 PHE 218 HA -0.62 0.54 0.93 -0.75 4.62 4.71 1gvyA1 PHE 218 HB2 -1.74 0.00 -0.12 -0.04 3.15 1.25 1gvyA1 PHE 218 HB3 -2.90 -0.05 -0.02 -0.04 3.06 0.04 1gvyA1 PHE 218 HD2 -0.70 0.25 -0.26 -0.04 7.28 6.53 1gvyA1 PHE 218 HE2 -0.93 -0.04 -0.20 -0.04 7.38 6.17 1gvyA1 PHE 218 HZ 0.20 -0.04 -0.14 -0.04 7.32 7.30 1gvyA1 TRP 219 H -0.71 0.32 0.12 -0.55 7.97 7.14 1gvyA1 TRP 219 HA -0.14 0.16 -0.05 -0.75 4.62 3.84 1gvyA1 TRP 219 HB2 -0.00 -0.07 0.10 -0.04 3.23 3.22 1gvyA1 TRP 219 HB3 -0.06 0.39 0.07 -0.04 3.23 3.59 1gvyA1 TRP 219 HD1 -0.02 0.16 0.02 -0.04 7.22 7.34 1gvyA1 TRP 219 HE1 0.38 0.33 -0.51 -0.04 10.20 10.37 1gvyA1 TRP 219 HE3 0.17 -0.16 -0.44 -0.04 7.59 7.11 1gvyA1 TRP 219 HZ2 0.58 0.01 -0.05 -0.04 7.44 7.94 1gvyA1 TRP 219 HZ3 0.09 0.01 -0.18 -0.04 7.13 7.01 1gvyA1 TRP 219 HH2 0.28 0.00 -0.03 -0.04 7.19 7.40 1gvyA1 TRP 220 H -1.18 0.06 -0.48 -0.55 7.97 5.83 1gvyA1 TRP 220 HA 0.02 0.12 0.81 -0.75 4.62 4.83 1gvyA1 TRP 220 HB2 -0.21 0.05 0.14 -0.04 3.23 3.16 1gvyA1 TRP 220 HB3 -0.93 -0.02 -0.02 -0.04 3.23 2.21 1gvyA1 TRP 220 HD1 0.01 0.04 -0.27 -0.04 7.22 6.96 1gvyA1 TRP 220 HE1 -0.08 0.65 -0.40 -0.04 10.20 10.33 1gvyA1 TRP 220 HE3 -3.10 0.02 -0.06 -0.04 7.59 4.42 1gvyA1 TRP 220 HZ2 -1.07 -0.02 -0.08 -0.04 7.44 6.23 1gvyA1 TRP 220 HZ3 -0.49 0.17 0.05 -0.04 7.13 6.82 1gvyA1 TRP 220 HH2 -0.88 -0.10 0.13 -0.04 7.19 6.31 1gvyA1 GLY 221 H -0.28 0.37 -0.24 -0.55 8.43 7.73 1gvyA1 GLY 221 HA2 -0.21 0.20 0.51 -0.51 4.01 4.00 1gvyA1 GLY 221 HA3 -0.34 -0.01 0.49 -0.51 4.01 3.64 1gvyA1 ASP 222 H -0.22 0.36 0.04 -0.55 8.40 8.03 1gvyA1 ASP 222 HA -0.06 0.22 0.28 -0.75 4.63 4.32 1gvyA1 ASP 222 HB2 -0.06 -0.01 0.12 -0.04 2.71 2.71 1gvyA1 ASP 222 HB3 -0.14 0.13 0.12 -0.04 2.70 2.76 1gvyA1 LYS 223 H -0.09 0.05 -0.15 -0.55 8.42 7.68 1gvyA1 LYS 223 HA -0.02 0.20 0.84 -0.75 4.32 4.59 1gvyA1 LYS 223 HB2 -0.04 0.04 0.01 -0.04 1.87 1.85 1gvyA1 LYS 223 HB3 -0.01 0.02 0.11 -0.04 1.79 1.87 1gvyA1 LYS 223 HG2 -0.02 0.05 -0.03 -0.04 1.46 1.43 1gvyA1 LYS 223 HG3 -0.05 -0.11 -0.07 -0.04 1.46 1.19 1gvyA1 LYS 223 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1gvyA1 LYS 223 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1gvyA1 LYS 223 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1gvyA1 LYS 223 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 1gvyA1 GLN 224 H -0.03 0.25 -0.51 -0.55 8.47 7.64 1gvyA1 GLN 224 HA 0.03 0.15 0.72 -0.75 4.36 4.50 1gvyA1 GLN 224 HB2 0.02 0.11 -0.20 -0.04 2.15 2.04 1gvyA1 GLN 224 HB3 0.11 -0.09 0.13 -0.04 2.02 2.13 1gvyA1 GLN 224 HG2 0.06 0.02 -0.15 -0.04 2.40 2.29 1gvyA1 GLN 224 HG3 0.03 0.07 -0.11 -0.04 2.39 2.34 1gvyA1 GLN 224 HE21 -0.08 0.30 0.03 -0.04 6.97 7.18 1gvyA1 GLN 224 HE22 -0.02 0.25 -0.06 -0.04 7.69 7.82 1gvyA1 SER 225 H 0.02 0.32 -0.21 -0.55 8.46 8.05 1gvyA1 SER 225 HA 0.06 -0.03 0.64 -0.75 4.49 4.40 1gvyA1 SER 225 HB2 0.11 -0.09 -0.02 -0.04 3.95 3.90 1gvyA1 SER 225 HB3 0.13 -0.02 -0.21 -0.04 3.93 3.78 1gvyA1 THR 226 H 0.04 0.04 0.13 -0.55 8.28 7.94 1gvyA1 THR 226 HA 0.02 0.26 0.76 -0.75 4.39 4.68 1gvyA1 THR 226 HB 0.02 0.07 0.18 -0.04 4.32 4.56 1gvyA1 THR 226 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 1gvyA1 PRO 227 HA 0.07 0.12 0.49 -0.51 4.44 4.60 1gvyA1 PRO 227 HB2 0.03 -0.03 0.12 -0.04 2.28 2.36 1gvyA1 PRO 227 HB3 0.03 0.34 0.06 -0.04 2.02 2.41 1gvyA1 PRO 227 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1gvyA1 PRO 227 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1gvyA1 PRO 227 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 1gvyA1 PRO 227 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 1gvyA1 GLU 228 H 0.03 0.11 -0.13 -0.55 8.60 8.06 1gvyA1 GLU 228 HA 0.01 0.16 0.45 -0.75 4.29 4.16 1gvyA1 GLU 228 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1gvyA1 GLU 228 HB3 0.01 -0.07 0.04 -0.04 1.99 1.92 1gvyA1 GLU 228 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 1gvyA1 GLU 228 HG3 -0.01 -0.01 -0.24 -0.04 2.34 2.04 1gvyA1 GLN 229 H 0.03 0.04 -0.26 -0.55 8.47 7.73 1gvyA1 GLN 229 HA -0.01 0.08 0.50 -0.75 4.36 4.18 1gvyA1 GLN 229 HB2 0.05 0.02 0.16 -0.04 2.15 2.35 1gvyA1 GLN 229 HB3 0.03 0.00 -0.01 -0.04 2.02 2.00 1gvyA1 GLN 229 HG2 0.00 0.06 0.04 -0.04 2.40 2.46 1gvyA1 GLN 229 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 1gvyA1 GLN 229 HE21 0.01 0.04 0.03 -0.04 6.97 7.01 1gvyA1 GLN 229 HE22 0.01 0.05 0.02 -0.04 7.69 7.72 1gvyA1 TYR 230 H 0.14 0.55 -0.19 -0.55 8.29 8.24 1gvyA1 TYR 230 HA -0.01 -0.01 0.45 -0.75 4.56 4.23 1gvyA1 TYR 230 HB2 0.03 0.05 0.05 -0.04 3.06 3.14 1gvyA1 TYR 230 HB3 0.01 0.12 0.16 -0.04 2.98 3.23 1gvyA1 TYR 230 HD2 0.02 0.15 -0.02 -0.04 7.15 7.27 1gvyA1 TYR 230 HE2 0.06 0.01 0.02 -0.04 6.85 6.91 1gvyA1 LYS 231 H 0.07 0.56 -0.09 -0.55 8.42 8.41 1gvyA1 LYS 231 HA -0.18 0.03 0.34 -0.75 4.32 3.76 1gvyA1 LYS 231 HB2 -0.06 0.02 0.15 -0.04 1.87 1.95 1gvyA1 LYS 231 HB3 -0.15 -0.00 0.03 -0.04 1.79 1.62 1gvyA1 LYS 231 HG2 -0.08 0.06 -0.40 -0.04 1.46 1.00 1gvyA1 LYS 231 HG3 0.05 0.16 0.01 -0.04 1.46 1.64 1gvyA1 LYS 231 HD2 -0.01 -0.15 -0.07 -0.04 1.69 1.42 1gvyA1 LYS 231 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.51 1gvyA1 LYS 231 HE2 -0.01 0.26 -0.15 -0.04 2.99 3.05 1gvyA1 LYS 231 HE3 0.02 0.12 -0.04 -0.04 2.99 3.05 1gvyA1 GLN 232 H -0.09 0.55 -0.21 -0.55 8.47 8.18 1gvyA1 GLN 232 HA -0.16 -0.00 0.42 -0.75 4.36 3.86 1gvyA1 GLN 232 HB2 -0.07 0.08 0.19 -0.04 2.15 2.31 1gvyA1 GLN 232 HB3 -0.08 -0.05 0.03 -0.04 2.02 1.88 1gvyA1 GLN 232 HG2 -0.06 0.18 0.07 -0.04 2.40 2.56 1gvyA1 GLN 232 HG3 -0.05 -0.06 0.01 -0.04 2.39 2.25 1gvyA1 GLN 232 HE21 -0.05 0.00 -0.02 -0.04 6.97 6.86 1gvyA1 GLN 232 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.59 1gvyA1 LEU 233 H -0.15 0.59 -0.14 -0.55 8.37 8.12 1gvyA1 LEU 233 HA -0.06 -0.02 0.44 -0.75 4.35 3.96 1gvyA1 LEU 233 HB2 -0.14 -0.01 0.14 -0.04 1.64 1.59 1gvyA1 LEU 233 HB3 -0.43 0.17 0.21 -0.04 1.64 1.54 1gvyA1 LEU 233 HG -0.64 -0.03 -0.14 -0.04 1.64 0.79 1gvyA1 LEU 233 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 1gvyA1 LEU 233 HD23 -0.64 -0.02 -0.00 -0.04 0.89 0.20 1gvyA1 PHE 234 H -0.24 0.62 -0.13 -0.55 8.34 8.04 1gvyA1 PHE 234 HA 0.06 -0.05 0.34 -0.75 4.62 4.22 1gvyA1 PHE 234 HB2 -0.51 0.06 0.11 -0.04 3.15 2.77 1gvyA1 PHE 234 HB3 -0.31 0.11 0.18 -0.04 3.06 3.00 1gvyA1 PHE 234 HD2 -0.00 0.03 -0.16 -0.04 7.28 7.11 1gvyA1 PHE 234 HE2 0.20 0.21 0.04 -0.04 7.38 7.78 1gvyA1 PHE 234 HZ 0.24 0.01 -0.20 -0.04 7.32 7.33 1gvyA1 ARG 235 H -0.24 0.70 0.03 -0.55 8.46 8.39 1gvyA1 ARG 235 HA -0.85 0.02 0.36 -0.75 4.34 3.12 1gvyA1 ARG 235 HB2 -0.56 0.03 0.18 -0.04 1.90 1.50 1gvyA1 ARG 235 HB3 -1.58 -0.06 0.03 -0.04 1.80 0.15 1gvyA1 ARG 235 HG2 -2.32 -0.03 0.03 -0.04 1.67 -0.69 1gvyA1 ARG 235 HG3 -0.65 0.18 0.15 -0.04 1.67 1.31 1gvyA1 ARG 235 HD2 -0.39 -0.06 -0.08 -0.04 3.22 2.65 1gvyA1 ARG 235 HD3 -0.62 -0.07 -0.00 -0.04 3.22 2.49 1gvyA1 TYR 236 H -0.08 0.80 -0.03 -0.55 8.29 8.43 1gvyA1 TYR 236 HA -0.09 -0.02 0.43 -0.75 4.56 4.13 1gvyA1 TYR 236 HB2 -0.08 -0.03 0.15 -0.04 3.06 3.06 1gvyA1 TYR 236 HB3 -0.08 0.15 0.19 -0.04 2.98 3.21 1gvyA1 TYR 236 HD2 -0.01 0.03 -0.00 -0.04 7.15 7.12 1gvyA1 TYR 236 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 1gvyA1 SER 237 H 0.01 0.50 -0.33 -0.55 8.46 8.09 1gvyA1 SER 237 HA -0.15 -0.02 0.36 -0.75 4.49 3.92 1gvyA1 SER 237 HB2 0.03 0.14 0.18 -0.04 3.95 4.26 1gvyA1 SER 237 HB3 0.10 -0.12 0.03 -0.04 3.93 3.89 1gvyA1 VAL 238 H -0.12 0.65 0.05 -0.55 8.24 8.27 1gvyA1 VAL 238 HA -0.09 -0.03 0.48 -0.75 4.13 3.74 1gvyA1 VAL 238 HB 0.16 0.09 0.18 -0.04 2.12 2.51 1gvyA1 VAL 238 HG13 -0.30 -0.01 -0.10 -0.04 0.97 0.52 1gvyA1 VAL 238 HG23 -0.28 0.06 0.08 -0.04 0.95 0.77 1gvyA1 GLU 239 H 0.03 0.77 -0.05 -0.55 8.60 8.80 1gvyA1 GLU 239 HA 0.17 -0.01 0.51 -0.75 4.29 4.20 1gvyA1 GLU 239 HB2 0.30 0.03 0.13 -0.04 2.09 2.51 1gvyA1 GLU 239 HB3 0.01 0.13 0.17 -0.04 1.99 2.26 1gvyA1 GLU 239 HG2 0.04 -0.04 -0.17 -0.04 2.34 2.13 1gvyA1 GLU 239 HG3 0.13 -0.04 0.06 -0.04 2.34 2.45 1gvyA1 TYR 240 H -0.08 0.57 -0.21 -0.55 8.29 8.03 1gvyA1 TYR 240 HA -0.14 -0.04 0.41 -0.75 4.56 4.04 1gvyA1 TYR 240 HB2 -0.68 0.13 0.15 -0.04 3.06 2.62 1gvyA1 TYR 240 HB3 -0.24 0.08 0.17 -0.04 2.98 2.95 1gvyA1 TYR 240 HD2 -0.12 0.02 -0.14 -0.04 7.15 6.87 1gvyA1 TYR 240 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1gvyA1 LEU 241 H 0.13 0.59 -0.07 -0.55 8.37 8.47 1gvyA1 LEU 241 HA 0.08 0.02 0.42 -0.75 4.35 4.12 1gvyA1 LEU 241 HB2 0.24 0.09 0.17 -0.04 1.64 2.11 1gvyA1 LEU 241 HB3 0.11 -0.07 -0.02 -0.04 1.64 1.61 1gvyA1 LEU 241 HG 0.21 0.10 0.09 -0.04 1.64 2.01 1gvyA1 LEU 241 HD13 0.39 -0.03 -0.06 -0.04 0.93 1.20 1gvyA1 LEU 241 HD23 0.13 -0.03 -0.01 -0.04 0.89 0.94 1gvyA1 ARG 242 H 0.08 0.74 -0.01 -0.55 8.46 8.72 1gvyA1 ARG 242 HA 0.04 0.13 0.48 -0.75 4.34 4.24 1gvyA1 ARG 242 HB2 0.12 -0.03 0.08 -0.04 1.90 2.03 1gvyA1 ARG 242 HB3 0.06 -0.00 0.13 -0.04 1.80 1.95 1gvyA1 ARG 242 HG2 0.02 0.00 -0.21 -0.04 1.67 1.44 1gvyA1 ARG 242 HG3 0.08 0.03 0.01 -0.04 1.67 1.75 1gvyA1 ARG 242 HD2 0.01 -0.13 0.05 -0.04 3.22 3.11 1gvyA1 ARG 242 HD3 0.04 0.00 -0.12 -0.04 3.22 3.10 1gvyA1 ASP 243 H -0.00 0.58 0.07 -0.55 8.40 8.50 1gvyA1 ASP 243 HA -0.03 0.14 0.67 -0.75 4.63 4.66 1gvyA1 ASP 243 HB2 -0.00 0.12 0.16 -0.04 2.71 2.95 1gvyA1 ASP 243 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 1gvyA1 VAL 244 H -0.16 0.33 0.16 -0.55 8.24 8.03 1gvyA1 VAL 244 HA -0.15 0.07 0.60 -0.75 4.13 3.89 1gvyA1 VAL 244 HB -0.77 0.19 0.24 -0.04 2.12 1.73 1gvyA1 VAL 244 HG13 -0.45 -0.02 -0.05 -0.04 0.97 0.41 1gvyA1 VAL 244 HG23 -0.18 -0.02 0.02 -0.04 0.95 0.74 1gvyA1 LYS 245 H -0.19 0.36 -0.10 -0.55 8.42 7.93 1gvyA1 LYS 245 HA -0.13 0.23 0.98 -0.75 4.32 4.65 1gvyA1 LYS 245 HB2 -0.07 0.06 0.10 -0.04 1.87 1.92 1gvyA1 LYS 245 HB3 -0.06 -0.06 0.11 -0.04 1.79 1.73 1gvyA1 LYS 245 HG2 -0.46 0.09 -0.11 -0.04 1.46 0.95 1gvyA1 LYS 245 HG3 0.01 -0.08 -0.09 -0.04 1.46 1.26 1gvyA1 LYS 245 HD2 -0.18 0.19 -0.28 -0.04 1.69 1.37 1gvyA1 LYS 245 HD3 -0.22 -0.07 -0.12 -0.04 1.68 1.23 1gvyA1 LYS 245 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 1gvyA1 LYS 245 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 1gvyA1 GLY 246 H -0.08 0.11 -0.47 -0.55 8.43 7.45 1gvyA1 GLY 246 HA2 -0.05 0.17 0.29 -0.51 4.01 3.91 1gvyA1 GLY 246 HA3 -0.06 -0.00 0.22 -0.51 4.01 3.66 1gvyA1 VAL 247 H -0.08 0.54 -0.01 -0.55 8.24 8.14 1gvyA1 VAL 247 HA -0.18 0.04 0.49 -0.75 4.13 3.74 1gvyA1 VAL 247 HB -0.12 -0.03 -0.16 -0.04 2.12 1.77 1gvyA1 VAL 247 HG13 -0.79 -0.05 -0.18 -0.04 0.97 -0.09 1gvyA1 VAL 247 HG23 -0.24 0.04 -0.02 -0.04 0.95 0.69 1gvyA1 ARG 248 H -0.14 0.13 0.20 -0.55 8.46 8.09 1gvyA1 ARG 248 HA -0.01 0.22 0.90 -0.75 4.34 4.69 1gvyA1 ARG 248 HB2 -0.06 0.00 0.08 -0.04 1.90 1.89 1gvyA1 ARG 248 HB3 -0.02 -0.04 0.16 -0.04 1.80 1.86 1gvyA1 ARG 248 HG2 -0.05 0.30 -0.31 -0.04 1.67 1.57 1gvyA1 ARG 248 HG3 -0.04 -0.02 -0.01 -0.04 1.67 1.56 1gvyA1 ARG 248 HD2 -0.01 0.27 -0.12 -0.04 3.22 3.31 1gvyA1 ARG 248 HD3 -0.01 -0.04 -0.20 -0.04 3.22 2.94 1gvyA1 ASN 249 H -0.16 0.09 -0.01 -0.55 8.53 7.92 1gvyA1 ASN 249 HA 0.02 0.15 0.91 -0.75 4.76 5.09 1gvyA1 ASN 249 HB2 -0.03 0.07 -0.12 -0.04 2.88 2.76 1gvyA1 ASN 249 HB3 -0.08 -0.03 -0.16 -0.04 2.79 2.48 1gvyA1 ASN 249 HD21 -0.21 0.12 0.14 -0.04 7.03 7.04 1gvyA1 ASN 249 HD22 -0.16 0.40 0.08 -0.04 7.74 8.03 1gvyA1 PHE 250 H 0.10 0.13 -0.19 -0.55 8.34 7.83 1gvyA1 PHE 250 HA -0.06 0.39 1.22 -0.75 4.62 5.42 1gvyA1 PHE 250 HB2 -0.20 -0.04 -0.02 -0.04 3.15 2.85 1gvyA1 PHE 250 HB3 -0.76 0.05 -0.14 -0.04 3.06 2.17 1gvyA1 PHE 250 HD2 -0.11 0.11 -0.18 -0.04 7.28 7.05 1gvyA1 PHE 250 HE2 -0.38 0.00 -0.10 -0.04 7.38 6.85 1gvyA1 PHE 250 HZ -0.26 -0.01 -0.10 -0.04 7.32 6.91 1gvyA1 LEU 251 H 0.05 0.55 0.32 -0.55 8.37 8.74 1gvyA1 LEU 251 HA 0.14 0.12 0.69 -0.75 4.35 4.55 1gvyA1 LEU 251 HB2 0.15 -0.06 0.03 -0.04 1.64 1.72 1gvyA1 LEU 251 HB3 0.24 0.01 -0.01 -0.04 1.64 1.83 1gvyA1 LEU 251 HG 0.19 -0.03 -0.16 -0.04 1.64 1.60 1gvyA1 LEU 251 HD13 0.31 0.02 -0.13 -0.04 0.93 1.09 1gvyA1 LEU 251 HD23 0.21 0.05 -0.01 -0.04 0.89 1.10 1gvyA1 TYR 252 H 0.35 0.13 0.14 -0.55 8.29 8.35 1gvyA1 TYR 252 HA 0.17 0.36 1.06 -0.75 4.56 5.39 1gvyA1 TYR 252 HB2 0.29 -0.04 0.14 -0.04 3.06 3.40 1gvyA1 TYR 252 HB3 0.31 0.10 0.10 -0.04 2.98 3.45 1gvyA1 TYR 252 HD2 0.19 -0.03 -0.04 -0.04 7.15 7.24 1gvyA1 TYR 252 HE2 0.32 0.00 -0.09 -0.04 6.85 7.05 1gvyA1 ALA 253 H 0.18 0.65 0.36 -0.55 8.40 9.05 1gvyA1 ALA 253 HA 0.30 0.26 1.07 -0.75 4.34 5.21 1gvyA1 ALA 253 HB3 0.14 -0.02 -0.16 -0.04 1.41 1.32 1gvyA1 TYR 254 H 0.37 0.69 0.38 -0.55 8.29 9.18 1gvyA1 TYR 254 HA 0.29 0.15 0.77 -0.75 4.56 5.01 1gvyA1 TYR 254 HB2 0.04 0.04 -0.01 -0.04 3.06 3.09 1gvyA1 TYR 254 HB3 0.28 0.03 0.16 -0.04 2.98 3.41 1gvyA1 TYR 254 HD2 0.20 0.04 0.01 -0.04 7.15 7.35 1gvyA1 TYR 254 HE2 -0.17 0.07 -0.05 -0.04 6.85 6.66 1gvyA1 SER 255 H -0.32 0.20 -0.05 -0.55 8.46 7.74 1gvyA1 SER 255 HA -0.12 0.41 0.63 -0.75 4.49 4.65 1gvyA1 SER 255 HB2 0.02 -0.06 -0.21 -0.04 3.95 3.66 1gvyA1 SER 255 HB3 0.03 0.08 -0.39 -0.04 3.93 3.61 1gvyA1 PRO 256 HA -0.23 -0.22 0.64 -0.51 4.44 4.12 1gvyA1 PRO 256 HB2 -0.30 0.11 0.12 -0.04 2.28 2.17 1gvyA1 PRO 256 HB3 -0.27 0.05 0.09 -0.04 2.02 1.85 1gvyA1 PRO 256 HG2 -0.07 0.10 -0.02 -0.04 2.03 2.00 1gvyA1 PRO 256 HG3 -0.51 0.10 0.05 -0.04 2.03 1.62 1gvyA1 PRO 256 HD2 -0.15 0.51 0.20 -0.04 3.68 4.19 1gvyA1 PRO 256 HD3 -1.37 0.11 -0.02 -0.04 3.65 2.32 1gvyA1 ASN 257 H -0.23 -0.06 0.12 -0.55 8.53 7.82 1gvyA1 ASN 257 HA 0.04 0.17 0.85 -0.75 4.76 5.07 1gvyA1 ASN 257 HB2 -0.17 0.02 0.01 -0.04 2.88 2.70 1gvyA1 ASN 257 HB3 0.05 0.09 0.11 -0.04 2.79 3.00 1gvyA1 ASN 257 HD21 -0.49 0.09 0.00 -0.04 7.03 6.60 1gvyA1 ASN 257 HD22 -0.22 0.05 -0.22 -0.04 7.74 7.31 1gvyA1 ASN 258 H 0.07 0.40 0.28 -0.55 8.53 8.73 1gvyA1 ASN 258 HA -0.25 0.03 0.44 -0.75 4.76 4.22 1gvyA1 ASN 258 HB2 -0.44 0.10 -0.04 -0.04 2.88 2.46 1gvyA1 ASN 258 HB3 0.03 0.02 0.04 -0.04 2.79 2.84 1gvyA1 ASN 258 HD21 -0.14 -0.03 -0.08 -0.04 7.03 6.73 1gvyA1 ASN 258 HD22 -1.01 0.08 -0.20 -0.04 7.74 6.57 1gvyA1 PHE 259 H -0.09 0.14 0.14 -0.55 8.34 7.98 1gvyA1 PHE 259 HA -0.06 0.12 0.75 -0.75 4.62 4.68 1gvyA1 PHE 259 HB2 -0.13 -0.03 -0.02 -0.04 3.15 2.93 1gvyA1 PHE 259 HB3 -0.04 0.04 -0.14 -0.04 3.06 2.88 1gvyA1 PHE 259 HD2 -0.03 -0.05 0.02 -0.04 7.28 7.18 1gvyA1 PHE 259 HE2 -0.05 0.03 -0.04 -0.04 7.38 7.28 1gvyA1 PHE 259 HZ -0.13 0.02 -0.06 -0.04 7.32 7.11 1gvyA1 TRP 260 H 0.28 0.14 0.10 -0.55 7.97 7.95 1gvyA1 TRP 260 HA 0.04 0.19 0.77 -0.75 4.62 4.86 1gvyA1 TRP 260 HB2 0.06 -0.01 0.08 -0.04 3.23 3.32 1gvyA1 TRP 260 HB3 0.05 0.02 0.04 -0.04 3.23 3.30 1gvyA1 TRP 260 HD1 0.05 0.03 -0.03 -0.04 7.22 7.23 1gvyA1 TRP 260 HE1 0.11 0.00 -0.05 -0.04 10.20 10.23 1gvyA1 TRP 260 HE3 0.04 0.01 0.05 -0.04 7.59 7.65 1gvyA1 TRP 260 HZ2 0.30 -0.00 -0.02 -0.04 7.44 7.68 1gvyA1 TRP 260 HZ3 0.07 0.02 -0.09 -0.04 7.13 7.09 1gvyA1 TRP 260 HH2 0.28 -0.09 -0.05 -0.04 7.19 7.29 1gvyA1 ASP 261 H 0.25 0.07 -0.02 -0.55 8.40 8.15 1gvyA1 ASP 261 HA 0.10 0.17 0.71 -0.75 4.63 4.86 1gvyA1 ASP 261 HB2 0.12 0.03 0.05 -0.04 2.71 2.87 1gvyA1 ASP 261 HB3 0.12 -0.03 0.19 -0.04 2.70 2.94 1gvyA1 VAL 262 H 0.02 0.27 -0.18 -0.55 8.24 7.80 1gvyA1 VAL 262 HA -0.05 0.05 0.27 -0.75 4.13 3.64 1gvyA1 VAL 262 HB -0.06 0.01 0.12 -0.04 2.12 2.15 1gvyA1 VAL 262 HG13 -0.13 0.01 -0.22 -0.04 0.97 0.58 1gvyA1 VAL 262 HG23 -0.09 0.05 -0.14 -0.04 0.95 0.73 1gvyA1 THR 263 H -0.19 0.34 0.33 -0.55 8.28 8.21 1gvyA1 THR 263 HA -0.10 0.29 0.91 -0.75 4.39 4.74 1gvyA1 THR 263 HB -0.07 -0.05 0.11 -0.04 4.32 4.27 1gvyA1 THR 263 HG23 -0.04 0.05 -0.30 -0.04 1.22 0.89 1gvyA1 GLU 264 H -0.10 0.24 0.14 -0.55 8.60 8.34 1gvyA1 GLU 264 HA -0.13 0.13 0.43 -0.75 4.29 3.97 1gvyA1 GLU 264 HB2 -0.10 0.07 0.12 -0.04 2.09 2.15 1gvyA1 GLU 264 HB3 -0.07 -0.02 0.11 -0.04 1.99 1.98 1gvyA1 GLU 264 HG2 -0.06 -0.02 -0.13 -0.04 2.34 2.09 1gvyA1 GLU 264 HG3 -0.12 0.03 0.04 -0.04 2.34 2.25 1gvyA1 ALA 265 H -0.07 0.08 -0.11 -0.55 8.40 7.75 1gvyA1 ALA 265 HA -0.03 0.13 0.28 -0.75 4.34 3.97 1gvyA1 ALA 265 HB3 -0.03 0.02 0.02 -0.04 1.41 1.37 1gvyA1 ASN 266 H -0.17 0.05 -0.31 -0.55 8.53 7.56 1gvyA1 ASN 266 HA -0.10 0.08 0.53 -0.75 4.76 4.51 1gvyA1 ASN 266 HB2 -0.46 0.05 0.23 -0.04 2.88 2.65 1gvyA1 ASN 266 HB3 -0.47 0.00 0.09 -0.04 2.79 2.37 1gvyA1 ASN 266 HD21 0.02 -0.05 0.05 -0.04 7.03 7.00 1gvyA1 ASN 266 HD22 -0.02 0.47 0.20 -0.04 7.74 8.35 1gvyA1 TYR 267 H -0.34 0.39 -0.07 -0.55 8.29 7.73 1gvyA1 TYR 267 HA -0.26 0.01 0.35 -0.75 4.56 3.91 1gvyA1 TYR 267 HB2 -0.35 -0.02 0.09 -0.04 3.06 2.74 1gvyA1 TYR 267 HB3 -0.19 0.08 0.05 -0.04 2.98 2.88 1gvyA1 TYR 267 HD2 -0.02 -0.02 -0.15 -0.04 7.15 6.91 1gvyA1 TYR 267 HE2 0.08 0.05 -0.03 -0.04 6.85 6.91 1gvyA1 LEU 268 H -0.00 0.49 -0.29 -0.55 8.37 8.01 1gvyA1 LEU 268 HA 0.15 0.05 0.51 -0.75 4.35 4.31 1gvyA1 LEU 268 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 1gvyA1 LEU 268 HB3 0.09 -0.02 0.06 -0.04 1.64 1.73 1gvyA1 LEU 268 HG -0.01 0.10 0.01 -0.04 1.64 1.70 1gvyA1 LEU 268 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1gvyA1 LEU 268 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1gvyA1 GLU 269 H 0.01 0.37 -0.40 -0.55 8.60 8.04 1gvyA1 GLU 269 HA 0.03 0.01 0.22 -0.75 4.29 3.80 1gvyA1 GLU 269 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 1gvyA1 GLU 269 HB3 0.05 0.02 0.15 -0.04 1.99 2.16 1gvyA1 GLU 269 HG2 0.03 -0.01 -0.13 -0.04 2.34 2.19 1gvyA1 GLU 269 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 1gvyA1 ARG 270 H 0.06 0.17 -0.20 -0.55 8.46 7.94 1gvyA1 ARG 270 HA 0.04 0.20 0.87 -0.75 4.34 4.69 1gvyA1 ARG 270 HB2 -0.00 -0.03 -0.01 -0.04 1.90 1.82 1gvyA1 ARG 270 HB3 -0.16 -0.00 0.10 -0.04 1.80 1.69 1gvyA1 ARG 270 HG2 -0.00 -0.02 -0.02 -0.04 1.67 1.59 1gvyA1 ARG 270 HG3 0.00 -0.07 -0.17 -0.04 1.67 1.39 1gvyA1 ARG 270 HD2 -0.13 -0.07 -0.06 -0.04 3.22 2.92 1gvyA1 ARG 270 HD3 -0.27 0.07 -0.06 -0.04 3.22 2.91 1gvyA1 TYR 271 H 0.09 0.23 -0.39 -0.55 8.29 7.67 1gvyA1 TYR 271 HA -0.92 0.03 0.48 -0.75 4.56 3.40 1gvyA1 TYR 271 HB2 0.00 0.16 0.10 -0.04 3.06 3.28 1gvyA1 TYR 271 HB3 -0.04 0.09 0.14 -0.04 2.98 3.13 1gvyA1 TYR 271 HD2 -0.14 0.04 -0.03 -0.04 7.15 6.97 1gvyA1 TYR 271 HE2 0.09 -0.00 -0.11 -0.04 6.85 6.78 1gvyA1 PRO 272 HA -0.36 0.09 0.42 -0.51 4.44 4.07 1gvyA1 PRO 272 HB2 -0.61 0.05 -0.09 -0.04 2.28 1.58 1gvyA1 PRO 272 HB3 -0.52 -0.00 0.08 -0.04 2.02 1.54 1gvyA1 PRO 272 HG2 -2.32 0.01 0.02 -0.04 2.03 -0.29 1gvyA1 PRO 272 HG3 -0.78 0.08 0.06 -0.04 2.03 1.35 1gvyA1 PRO 272 HD2 -1.15 0.04 0.14 -0.04 3.68 2.67 1gvyA1 PRO 272 HD3 -1.58 0.20 0.28 -0.04 3.65 2.51 1gvyA1 GLY 273 H -1.88 0.04 -0.36 -0.55 8.43 5.69 1gvyA1 GLY 273 HA2 -0.30 0.04 0.25 -0.51 4.01 3.49 1gvyA1 GLY 273 HA3 -0.04 0.20 0.75 -0.51 4.01 4.41 1gvyA1 ASP 274 H 0.11 0.18 0.11 -0.55 8.40 8.26 1gvyA1 ASP 274 HA 0.20 0.14 0.29 -0.75 4.63 4.50 1gvyA1 ASP 274 HB2 0.07 -0.06 0.10 -0.04 2.71 2.78 1gvyA1 ASP 274 HB3 0.08 0.17 0.07 -0.04 2.70 2.97 1gvyA1 GLU 275 H -0.05 0.02 -0.33 -0.55 8.60 7.70 1gvyA1 GLU 275 HA -0.23 0.18 0.41 -0.75 4.29 3.89 1gvyA1 GLU 275 HB2 -0.51 -0.02 0.00 -0.04 2.09 1.51 1gvyA1 GLU 275 HB3 -0.81 0.03 0.07 -0.04 1.99 1.25 1gvyA1 GLU 275 HG2 -0.10 -0.08 -0.01 -0.04 2.34 2.12 1gvyA1 GLU 275 HG3 -0.16 -0.01 0.01 -0.04 2.34 2.13 1gvyA1 TRP 276 H 0.03 0.45 -0.52 -0.55 7.97 7.39 1gvyA1 TRP 276 HA 0.01 0.17 0.78 -0.75 4.62 4.83 1gvyA1 TRP 276 HB2 -0.15 0.09 -0.27 -0.04 3.23 2.86 1gvyA1 TRP 276 HB3 0.10 -0.08 -0.05 -0.04 3.23 3.17 1gvyA1 TRP 276 HD1 -0.11 0.07 -0.08 -0.04 7.22 7.06 1gvyA1 TRP 276 HE1 -0.03 -0.03 -0.04 -0.04 10.20 10.06 1gvyA1 TRP 276 HE3 -0.04 -0.04 0.02 -0.04 7.59 7.49 1gvyA1 TRP 276 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 1gvyA1 TRP 276 HZ3 -0.06 -0.08 -0.02 -0.04 7.13 6.93 1gvyA1 TRP 276 HH2 -0.01 -0.03 -0.00 -0.04 7.19 7.11 1gvyA1 VAL 277 H 0.15 0.36 -0.06 -0.55 8.24 8.14 1gvyA1 VAL 277 HA 0.40 0.09 0.81 -0.75 4.13 4.67 1gvyA1 VAL 277 HB 0.29 0.03 -0.08 -0.04 2.12 2.31 1gvyA1 VAL 277 HG13 0.42 -0.04 -0.20 -0.04 0.97 1.11 1gvyA1 VAL 277 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.57 1gvyA1 ASP 278 H 0.36 0.55 0.36 -0.55 8.40 9.11 1gvyA1 ASP 278 HA 0.28 0.31 0.97 -0.75 4.63 5.44 1gvyA1 ASP 278 HB2 0.32 -0.03 0.14 -0.04 2.71 3.10 1gvyA1 ASP 278 HB3 0.45 0.08 0.10 -0.04 2.70 3.29 1gvyA1 VAL 279 H 0.30 0.34 0.32 -0.55 8.24 8.65 1gvyA1 VAL 279 HA 0.15 0.29 1.02 -0.75 4.13 4.83 1gvyA1 VAL 279 HB 0.21 -0.15 0.01 -0.04 2.12 2.14 1gvyA1 VAL 279 HG13 0.07 0.02 -0.31 -0.04 0.97 0.70 1gvyA1 VAL 279 HG23 0.20 -0.01 -0.27 -0.04 0.95 0.83 1gvyA1 LEU 280 H 0.10 0.63 0.16 -0.55 8.37 8.72 1gvyA1 LEU 280 HA 0.32 0.06 0.80 -0.75 4.35 4.77 1gvyA1 LEU 280 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 1gvyA1 LEU 280 HB3 0.03 -0.01 0.01 -0.04 1.64 1.64 1gvyA1 LEU 280 HG 0.13 0.01 -0.21 -0.04 1.64 1.53 1gvyA1 LEU 280 HD13 -0.12 0.01 -0.19 -0.04 0.93 0.60 1gvyA1 LEU 280 HD23 0.28 -0.01 -0.19 -0.04 0.89 0.93 1gvyA1 GLY 281 H 0.23 0.69 0.41 -0.55 8.43 9.21 1gvyA1 GLY 281 HA2 0.07 0.45 1.09 -0.51 4.01 5.11 1gvyA1 GLY 281 HA3 0.03 -0.13 0.31 -0.51 4.01 3.72 1gvyA1 PHE 282 H -0.16 0.16 0.34 -0.55 8.34 8.13 1gvyA1 PHE 282 HA -0.02 0.16 0.25 -0.75 4.62 4.26 1gvyA1 PHE 282 HB2 -0.01 0.00 -0.14 -0.04 3.15 2.96 1gvyA1 PHE 282 HB3 0.15 0.15 0.03 -0.04 3.06 3.34 1gvyA1 PHE 282 HD2 -0.03 0.05 -0.30 -0.04 7.28 6.95 1gvyA1 PHE 282 HE2 -0.13 0.01 -0.17 -0.04 7.38 7.04 1gvyA1 PHE 282 HZ -0.15 0.12 -0.01 -0.04 7.32 7.23 1gvyA1 ASP 283 H 0.13 0.55 0.28 -0.55 8.40 8.81 1gvyA1 ASP 283 HA -0.10 0.26 0.99 -0.75 4.63 5.02 1gvyA1 ASP 283 HB2 0.10 -0.03 0.01 -0.04 2.71 2.75 1gvyA1 ASP 283 HB3 0.17 -0.02 -0.09 -0.04 2.70 2.72 1gvyA1 THR 284 H -0.12 0.66 0.25 -0.55 8.28 8.52 1gvyA1 THR 284 HA 0.25 0.02 0.66 -0.75 4.39 4.57 1gvyA1 THR 284 HB 0.26 0.04 -0.19 -0.04 4.32 4.39 1gvyA1 THR 284 HG23 0.05 0.01 -0.01 -0.04 1.22 1.23 1gvyA1 TYR 285 H 0.40 0.24 0.13 -0.55 8.29 8.51 1gvyA1 TYR 285 HA 0.12 0.38 0.93 -0.75 4.56 5.24 1gvyA1 TYR 285 HB2 -0.01 -0.03 0.06 -0.04 3.06 3.04 1gvyA1 TYR 285 HB3 -0.05 -0.05 -0.06 -0.04 2.98 2.78 1gvyA1 TYR 285 HD2 0.03 0.05 -0.39 -0.04 7.15 6.79 1gvyA1 TYR 285 HE2 -0.40 -0.00 -0.19 -0.04 6.85 6.22 1gvyA1 GLY 286 H -0.53 0.52 0.29 -0.55 8.43 8.16 1gvyA1 GLY 286 HA2 -0.72 0.20 0.90 -0.51 4.01 3.88 1gvyA1 GLY 286 HA3 -2.52 0.06 0.30 -0.51 4.01 1.33 1gvyA1 PRO 287 HA -0.15 0.04 0.53 -0.51 4.44 4.34 1gvyA1 PRO 287 HB2 -0.03 0.22 -0.02 -0.04 2.28 2.41 1gvyA1 PRO 287 HB3 -0.06 0.05 0.12 -0.04 2.02 2.09 1gvyA1 PRO 287 HG2 0.05 0.05 0.04 -0.04 2.03 2.13 1gvyA1 PRO 287 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1gvyA1 PRO 287 HD2 -0.52 0.07 0.19 -0.04 3.68 3.38 1gvyA1 PRO 287 HD3 -0.33 0.17 0.26 -0.04 3.65 3.71 1gvyA1 VAL 288 H -0.10 0.15 0.18 -0.55 8.24 7.91 1gvyA1 VAL 288 HA -0.05 0.09 0.49 -0.75 4.13 3.89 1gvyA1 VAL 288 HB -0.14 0.00 -0.01 -0.04 2.12 1.93 1gvyA1 VAL 288 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 1gvyA1 VAL 288 HG23 -0.11 0.02 -0.32 -0.04 0.95 0.49 1gvyA1 ALA 289 H -0.02 0.10 -0.18 -0.55 8.40 7.76 1gvyA1 ALA 289 HA 0.04 0.15 0.84 -0.75 4.34 4.62 1gvyA1 ALA 289 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 1gvyA1 ASP 290 H 0.06 0.17 0.13 -0.55 8.40 8.21 1gvyA1 ASP 290 HA 0.08 0.01 0.36 -0.75 4.63 4.34 1gvyA1 ASP 290 HB2 0.04 0.02 -0.02 -0.04 2.71 2.71 1gvyA1 ASP 290 HB3 0.04 0.15 0.03 -0.04 2.70 2.89 1gvyA1 ASN 291 H 0.20 0.11 -0.17 -0.55 8.53 8.12 1gvyA1 ASN 291 HA 0.26 0.22 0.76 -0.75 4.76 5.25 1gvyA1 ASN 291 HB2 0.38 -0.07 0.08 -0.04 2.88 3.23 1gvyA1 ASN 291 HB3 0.15 0.22 -0.26 -0.04 2.79 2.86 1gvyA1 ASN 291 HD21 0.45 -0.05 -0.11 -0.04 7.03 7.28 1gvyA1 ASN 291 HD22 0.23 0.40 -0.18 -0.04 7.74 8.14 1gvyA1 ALA 292 H 0.20 0.15 -0.19 -0.55 8.40 8.02 1gvyA1 ALA 292 HA 0.27 0.11 0.38 -0.75 4.34 4.35 1gvyA1 ALA 292 HB3 0.11 0.04 0.05 -0.04 1.41 1.57 1gvyA1 ASP 293 H 0.21 0.15 -0.12 -0.55 8.40 8.10 1gvyA1 ASP 293 HA 0.17 0.12 0.35 -0.75 4.63 4.52 1gvyA1 ASP 293 HB2 0.23 -0.00 0.06 -0.04 2.71 2.95 1gvyA1 ASP 293 HB3 0.27 0.06 -0.05 -0.04 2.70 2.94 1gvyA1 TRP 294 H 0.46 0.07 -0.29 -0.55 7.97 7.66 1gvyA1 TRP 294 HA 0.29 0.07 0.48 -0.75 4.62 4.72 1gvyA1 TRP 294 HB2 0.24 0.00 0.12 -0.04 3.23 3.55 1gvyA1 TRP 294 HB3 0.08 0.12 0.13 -0.04 3.23 3.52 1gvyA1 TRP 294 HD1 0.34 0.03 0.00 -0.04 7.22 7.54 1gvyA1 TRP 294 HE1 0.05 0.00 -0.36 -0.04 10.20 9.85 1gvyA1 TRP 294 HE3 -0.82 0.08 -0.17 -0.04 7.59 6.63 1gvyA1 TRP 294 HZ2 -0.04 0.07 -0.38 -0.04 7.44 7.05 1gvyA1 TRP 294 HZ3 -1.68 0.02 -0.14 -0.04 7.13 5.29 1gvyA1 TRP 294 HH2 0.07 -0.01 -0.15 -0.04 7.19 7.06 1gvyA1 PHE 295 H 0.44 0.55 -0.12 -0.55 8.34 8.65 1gvyA1 PHE 295 HA -0.45 0.01 0.34 -0.75 4.62 3.77 1gvyA1 PHE 295 HB2 0.07 0.05 0.12 -0.04 3.15 3.35 1gvyA1 PHE 295 HB3 -0.07 0.04 -0.08 -0.04 3.06 2.92 1gvyA1 PHE 295 HD2 0.02 0.06 -0.12 -0.04 7.28 7.20 1gvyA1 PHE 295 HE2 -0.22 -0.02 -0.09 -0.04 7.38 7.00 1gvyA1 PHE 295 HZ -1.40 -0.02 -0.01 -0.04 7.32 5.85 1gvyA1 ARG 296 H 0.13 0.57 -0.13 -0.55 8.46 8.48 1gvyA1 ARG 296 HA -0.01 0.06 0.59 -0.75 4.34 4.22 1gvyA1 ARG 296 HB2 0.08 0.07 0.17 -0.04 1.90 2.18 1gvyA1 ARG 296 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.73 1gvyA1 ARG 296 HG2 0.02 0.01 0.04 -0.04 1.67 1.70 1gvyA1 ARG 296 HG3 0.07 0.05 0.04 -0.04 1.67 1.79 1gvyA1 ARG 296 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1gvyA1 ARG 296 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.19 1gvyA1 ASN 297 H -0.11 0.46 -0.25 -0.55 8.53 8.08 1gvyA1 ASN 297 HA -0.23 0.02 0.55 -0.75 4.76 4.35 1gvyA1 ASN 297 HB2 -0.23 0.03 0.13 -0.04 2.88 2.78 1gvyA1 ASN 297 HB3 -0.67 0.10 0.14 -0.04 2.79 2.33 1gvyA1 ASN 297 HD21 -0.59 0.46 0.20 -0.04 7.03 7.07 1gvyA1 ASN 297 HD22 -0.25 -0.03 0.10 -0.04 7.74 7.52 1gvyA1 VAL 298 H -0.60 0.47 -0.13 -0.55 8.24 7.42 1gvyA1 VAL 298 HA -0.32 -0.02 0.37 -0.75 4.13 3.40 1gvyA1 VAL 298 HB -0.45 0.17 0.18 -0.04 2.12 1.98 1gvyA1 VAL 298 HG13 -0.16 -0.00 -0.15 -0.04 0.97 0.62 1gvyA1 VAL 298 HG23 -1.61 0.03 -0.05 -0.04 0.95 -0.72 1gvyA1 VAL 299 H -0.16 0.53 -0.15 -0.55 8.24 7.91 1gvyA1 VAL 299 HA -0.05 0.05 0.34 -0.75 4.13 3.71 1gvyA1 VAL 299 HB -0.06 0.09 0.16 -0.04 2.12 2.27 1gvyA1 VAL 299 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.81 1gvyA1 VAL 299 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.82 1gvyA1 ALA 300 H -0.15 0.55 -0.17 -0.55 8.40 8.08 1gvyA1 ALA 300 HA -0.11 0.01 0.42 -0.75 4.34 3.92 1gvyA1 ALA 300 HB3 -0.13 0.02 0.12 -0.04 1.41 1.38 1gvyA1 ASN 301 H -0.32 0.60 -0.14 -0.55 8.53 8.13 1gvyA1 ASN 301 HA -0.36 -0.02 0.49 -0.75 4.76 4.12 1gvyA1 ASN 301 HB2 -0.91 0.15 0.15 -0.04 2.88 2.23 1gvyA1 ASN 301 HB3 -1.96 -0.02 -0.03 -0.04 2.79 0.74 1gvyA1 ASN 301 HD21 -0.42 0.35 0.11 -0.04 7.03 7.04 1gvyA1 ASN 301 HD22 -0.47 0.50 0.12 -0.04 7.74 7.85 1gvyA1 ALA 302 H -0.12 0.59 -0.15 -0.55 8.40 8.17 1gvyA1 ALA 302 HA 0.21 0.03 0.30 -0.75 4.34 4.13 1gvyA1 ALA 302 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 1gvyA1 ALA 303 H -0.09 0.59 -0.19 -0.55 8.40 8.16 1gvyA1 ALA 303 HA -0.06 0.02 0.26 -0.75 4.34 3.81 1gvyA1 ALA 303 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 1gvyA1 LEU 304 H -0.15 0.51 -0.23 -0.55 8.37 7.96 1gvyA1 LEU 304 HA -0.13 -0.01 0.39 -0.75 4.35 3.84 1gvyA1 LEU 304 HB2 -0.16 0.02 0.04 -0.04 1.64 1.50 1gvyA1 LEU 304 HB3 -0.21 0.15 0.14 -0.04 1.64 1.68 1gvyA1 LEU 304 HG -0.30 0.04 -0.36 -0.04 1.64 0.98 1gvyA1 LEU 304 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.61 1gvyA1 LEU 304 HD23 -0.18 -0.02 -0.23 -0.04 0.89 0.42 1gvyA1 VAL 305 H -0.17 0.60 -0.11 -0.55 8.24 8.01 1gvyA1 VAL 305 HA -0.32 -0.04 0.29 -0.75 4.13 3.31 1gvyA1 VAL 305 HB -0.07 0.03 -0.00 -0.04 2.12 2.03 1gvyA1 VAL 305 HG13 -0.24 -0.00 -0.12 -0.04 0.97 0.57 1gvyA1 VAL 305 HG23 0.09 0.07 -0.02 -0.04 0.95 1.05 1gvyA1 ALA 306 H -0.07 0.46 -0.44 -0.55 8.40 7.81 1gvyA1 ALA 306 HA -0.05 0.06 0.34 -0.75 4.34 3.93 1gvyA1 ALA 306 HB3 -0.04 -0.00 -0.00 -0.04 1.41 1.32 1gvyA1 ARG 307 H -0.09 0.55 -0.11 -0.55 8.46 8.26 1gvyA1 ARG 307 HA -0.06 0.08 0.51 -0.75 4.34 4.13 1gvyA1 ARG 307 HB2 -0.09 0.02 0.15 -0.04 1.90 1.95 1gvyA1 ARG 307 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.66 1gvyA1 ARG 307 HG2 -0.05 0.02 0.02 -0.04 1.67 1.62 1gvyA1 ARG 307 HG3 -0.06 0.18 0.07 -0.04 1.67 1.82 1gvyA1 ARG 307 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 1gvyA1 ARG 307 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 1gvyA1 MET 308 H -0.14 0.61 -0.09 -0.55 8.47 8.31 1gvyA1 MET 308 HA -0.10 -0.02 0.45 -0.75 4.52 4.09 1gvyA1 MET 308 HB2 -0.25 0.11 0.07 -0.04 2.15 2.03 1gvyA1 MET 308 HB3 -0.21 -0.06 -0.05 -0.04 2.03 1.67 1gvyA1 MET 308 HG2 -0.16 -0.08 0.01 -0.04 2.63 2.35 1gvyA1 MET 308 HG3 -0.20 0.17 0.04 -0.04 2.56 2.53 1gvyA1 MET 308 HE3 -0.28 0.00 -0.08 -0.04 2.10 1.71 1gvyA1 ALA 309 H -0.09 0.62 -0.25 -0.55 8.40 8.13 1gvyA1 ALA 309 HA -0.00 -0.10 0.33 -0.75 4.34 3.82 1gvyA1 ALA 309 HB3 -0.03 0.09 -0.09 -0.04 1.41 1.34 1gvyA1 GLU 310 H -0.04 0.52 -0.12 -0.55 8.60 8.42 1gvyA1 GLU 310 HA -0.01 0.09 0.55 -0.75 4.29 4.17 1gvyA1 GLU 310 HB2 -0.03 0.08 0.17 -0.04 2.09 2.27 1gvyA1 GLU 310 HB3 -0.03 0.05 0.20 -0.04 1.99 2.16 1gvyA1 GLU 310 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1gvyA1 GLU 310 HG3 -0.01 -0.04 -0.19 -0.04 2.34 2.05 1gvyA1 ALA 311 H -0.03 0.45 -0.19 -0.55 8.40 8.09 1gvyA1 ALA 311 HA -0.00 0.04 0.40 -0.75 4.34 4.01 1gvyA1 ALA 311 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 1gvyA1 ARG 312 H 0.01 0.34 -0.34 -0.55 8.46 7.92 1gvyA1 ARG 312 HA 0.04 0.09 0.70 -0.75 4.34 4.42 1gvyA1 ARG 312 HB2 0.04 0.07 0.02 -0.04 1.90 1.99 1gvyA1 ARG 312 HB3 0.09 -0.06 0.07 -0.04 1.80 1.86 1gvyA1 ARG 312 HG2 0.05 -0.08 -0.04 -0.04 1.67 1.55 1gvyA1 ARG 312 HG3 0.00 -0.04 -0.20 -0.04 1.67 1.39 1gvyA1 ARG 312 HD2 -0.08 0.10 -0.12 -0.04 3.22 3.08 1gvyA1 ARG 312 HD3 -0.03 -0.09 -0.09 -0.04 3.22 2.98 1gvyA1 GLY 313 H 0.05 0.35 -0.13 -0.55 8.43 8.15 1gvyA1 GLY 313 HA2 0.10 0.04 0.37 -0.51 4.01 4.01 1gvyA1 GLY 313 HA3 0.11 -0.00 0.58 -0.51 4.01 4.19 1gvyA1 LYS 314 H 0.08 0.42 0.08 -0.55 8.42 8.44 1gvyA1 LYS 314 HA 0.29 0.28 0.95 -0.75 4.32 5.08 1gvyA1 LYS 314 HB2 0.08 -0.12 -0.13 -0.04 1.87 1.65 1gvyA1 LYS 314 HB3 0.16 -0.06 -0.11 -0.04 1.79 1.74 1gvyA1 LYS 314 HG2 0.12 -0.06 -0.30 -0.04 1.46 1.18 1gvyA1 LYS 314 HG3 0.18 -0.15 -0.23 -0.04 1.46 1.21 1gvyA1 LYS 314 HD2 0.24 -0.05 -0.08 -0.04 1.69 1.76 1gvyA1 LYS 314 HD3 0.20 0.18 -0.51 -0.04 1.68 1.51 1gvyA1 LYS 314 HE2 0.16 -0.05 -0.00 -0.04 2.99 3.05 1gvyA1 LYS 314 HE3 0.24 -0.17 0.00 -0.04 2.99 3.02 1gvyA1 ILE 315 H 0.09 0.47 0.36 -0.55 8.25 8.62 1gvyA1 ILE 315 HA -0.11 0.32 0.92 -0.75 4.18 4.56 1gvyA1 ILE 315 HB -0.02 -0.18 0.13 -0.04 1.89 1.79 1gvyA1 ILE 315 HG12 -0.40 0.04 0.01 -0.04 1.49 1.10 1gvyA1 ILE 315 HG13 -0.28 -0.07 -0.03 -0.04 1.21 0.79 1gvyA1 ILE 315 HG23 -0.09 0.02 -0.15 -0.04 0.93 0.67 1gvyA1 ILE 315 HD13 -0.65 0.06 -0.21 -0.04 0.88 0.04 1gvyA1 PRO 316 HA -0.03 0.28 0.79 -0.51 4.44 4.98 1gvyA1 PRO 316 HB2 -0.04 -0.02 -0.20 -0.04 2.28 1.98 1gvyA1 PRO 316 HB3 -0.05 0.09 -0.28 -0.04 2.02 1.73 1gvyA1 PRO 316 HG2 -0.05 0.19 -0.06 -0.04 2.03 2.07 1gvyA1 PRO 316 HG3 -0.05 0.05 0.04 -0.04 2.03 2.03 1gvyA1 PRO 316 HD2 -0.08 0.15 0.27 -0.04 3.68 3.98 1gvyA1 PRO 316 HD3 -0.06 0.31 0.22 -0.04 3.65 4.08 1gvyA1 VAL 317 H -0.07 0.62 0.40 -0.55 8.24 8.64 1gvyA1 VAL 317 HA -0.29 0.13 0.87 -0.75 4.13 4.09 1gvyA1 VAL 317 HB -1.08 0.08 -0.13 -0.04 2.12 0.95 1gvyA1 VAL 317 HG13 -0.70 -0.01 -0.38 -0.04 0.97 -0.16 1gvyA1 VAL 317 HG23 -0.25 -0.05 -0.39 -0.04 0.95 0.23 1gvyA1 ILE 318 H -0.25 0.73 0.29 -0.55 8.25 8.47 1gvyA1 ILE 318 HA -0.61 0.10 0.90 -0.75 4.18 3.81 1gvyA1 ILE 318 HB -0.12 -0.02 0.28 -0.04 1.89 1.99 1gvyA1 ILE 318 HG12 -0.44 -0.00 -0.02 -0.04 1.49 0.99 1gvyA1 ILE 318 HG13 -0.10 0.07 -0.11 -0.04 1.21 1.03 1gvyA1 ILE 318 HG23 -0.44 -0.04 -0.15 -0.04 0.93 0.27 1gvyA1 ILE 318 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.74 1gvyA1 SER 319 H -0.24 0.24 0.15 -0.55 8.46 8.06 1gvyA1 SER 319 HA 0.11 0.15 0.27 -0.75 4.49 4.27 1gvyA1 SER 319 HB2 0.09 -0.05 -0.15 -0.04 3.95 3.81 1gvyA1 SER 319 HB3 0.05 0.05 -0.14 -0.04 3.93 3.85 1gvyA1 GLU 320 H -0.13 0.34 0.04 -0.55 8.60 8.31 1gvyA1 GLU 320 HA 0.07 0.31 0.49 -0.75 4.29 4.40 1gvyA1 GLU 320 HB2 0.04 -0.13 0.03 -0.04 2.09 1.99 1gvyA1 GLU 320 HB3 -0.02 -0.03 -0.11 -0.04 1.99 1.79 1gvyA1 GLU 320 HG2 0.30 0.07 -0.01 -0.04 2.34 2.66 1gvyA1 GLU 320 HG3 0.19 0.03 -0.40 -0.04 2.34 2.11 1gvyA1 ILE 321 H -0.06 0.59 0.32 -0.55 8.25 8.54 1gvyA1 ILE 321 HA -0.24 0.37 0.73 -0.75 4.18 4.29 1gvyA1 ILE 321 HB -0.07 0.04 -0.03 -0.04 1.89 1.79 1gvyA1 ILE 321 HG12 0.56 -0.07 -0.18 -0.04 1.49 1.76 1gvyA1 ILE 321 HG13 0.43 0.04 0.12 -0.04 1.21 1.76 1gvyA1 ILE 321 HG23 0.17 0.01 -0.14 -0.04 0.93 0.94 1gvyA1 ILE 321 HD13 -0.10 -0.00 -0.06 -0.04 0.88 0.67 1gvyA1 GLY 322 H -0.01 0.47 0.32 -0.55 8.43 8.67 1gvyA1 GLY 322 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 1gvyA1 GLY 322 HA3 -0.09 0.07 0.47 -0.51 4.01 3.95 1gvyA1 ILE 323 H -0.62 0.15 0.12 -0.55 8.25 7.35 1gvyA1 ILE 323 HA -0.28 0.11 0.59 -0.75 4.18 3.85 1gvyA1 ILE 323 HB -0.46 0.02 0.08 -0.04 1.89 1.49 1gvyA1 ILE 323 HG12 -0.41 0.06 -0.06 -0.04 1.49 1.05 1gvyA1 ILE 323 HG13 -1.58 -0.06 0.03 -0.04 1.21 -0.43 1gvyA1 ILE 323 HG23 -0.23 0.05 -0.16 -0.04 0.93 0.54 1gvyA1 ILE 323 HD13 -0.57 0.01 0.04 -0.04 0.88 0.32 1gvyA1 ARG 324 H -0.12 0.80 0.25 -0.55 8.46 8.83 1gvyA1 ARG 324 HA 0.16 0.02 0.40 -0.75 4.34 4.16 1gvyA1 ARG 324 HB2 -0.07 0.01 -0.01 -0.04 1.90 1.79 1gvyA1 ARG 324 HB3 -0.04 0.04 -0.09 -0.04 1.80 1.68 1gvyA1 ARG 324 HG2 -0.12 0.08 0.09 -0.04 1.67 1.68 1gvyA1 ARG 324 HG3 -0.09 -0.22 -0.07 -0.04 1.67 1.25 1gvyA1 ARG 324 HD2 -0.10 0.02 -0.25 -0.04 3.22 2.85 1gvyA1 ARG 324 HD3 -0.09 -0.05 -0.06 -0.04 3.22 2.99 1gvyA1 ALA 325 H 0.01 0.12 0.13 -0.55 8.40 8.11 1gvyA1 ALA 325 HA -0.05 0.08 0.25 -0.75 4.34 3.87 1gvyA1 ALA 325 HB3 0.13 0.02 0.05 -0.04 1.41 1.57 1gvyA1 PRO 326 HA -0.06 0.13 0.42 -0.51 4.44 4.42 1gvyA1 PRO 326 HB2 -0.08 -0.00 -0.05 -0.04 2.28 2.11 1gvyA1 PRO 326 HB3 -0.07 0.09 0.03 -0.04 2.02 2.03 1gvyA1 PRO 326 HG2 -0.09 0.05 -0.01 -0.04 2.03 1.93 1gvyA1 PRO 326 HG3 -0.08 0.09 0.01 -0.04 2.03 2.01 1gvyA1 PRO 326 HD2 -0.08 0.00 -0.25 -0.04 3.68 3.31 1gvyA1 PRO 326 HD3 -0.08 0.05 0.05 -0.04 3.65 3.63 1gvyA1 ASP 327 H -0.11 0.32 -0.32 -0.55 8.40 7.75 1gvyA1 ASP 327 HA -0.10 0.08 0.37 -0.75 4.63 4.23 1gvyA1 ASP 327 HB2 -0.15 0.14 0.06 -0.04 2.71 2.72 1gvyA1 ASP 327 HB3 -0.13 -0.04 -0.01 -0.04 2.70 2.48 1gvyA1 ILE 328 H -0.23 0.31 -0.17 -0.55 8.25 7.62 1gvyA1 ILE 328 HA -0.26 0.17 0.48 -0.75 4.18 3.81 1gvyA1 ILE 328 HB -0.53 0.08 0.10 -0.04 1.89 1.50 1gvyA1 ILE 328 HG12 -0.63 0.03 0.02 -0.04 1.49 0.86 1gvyA1 ILE 328 HG13 -0.44 -0.12 -0.09 -0.04 1.21 0.52 1gvyA1 ILE 328 HG23 -0.67 0.03 -0.18 -0.04 0.93 0.07 1gvyA1 ILE 328 HD13 -1.27 0.03 -0.05 -0.04 0.88 -0.46 1gvyA1 GLU 329 H -0.14 0.44 -0.20 -0.55 8.60 8.15 1gvyA1 GLU 329 HA -0.06 0.25 0.37 -0.75 4.29 4.09 1gvyA1 GLU 329 HB2 -0.06 -0.04 0.14 -0.04 2.09 2.09 1gvyA1 GLU 329 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.87 1gvyA1 GLU 329 HG2 0.03 0.03 -0.11 -0.04 2.34 2.25 1gvyA1 GLU 329 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 1gvyA1 ALA 330 H -0.09 0.28 -0.43 -0.55 8.40 7.62 1gvyA1 ALA 330 HA -0.04 0.08 0.52 -0.75 4.34 4.14 1gvyA1 ALA 330 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 1gvyA1 GLY 331 H -0.06 0.52 -0.47 -0.55 8.43 7.87 1gvyA1 GLY 331 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 1gvyA1 GLY 331 HA3 -0.00 0.06 0.61 -0.51 4.01 4.17 1gvyA1 LEU 332 H -0.08 0.35 -0.06 -0.55 8.37 8.03 1gvyA1 LEU 332 HA -0.09 0.11 0.53 -0.75 4.35 4.15 1gvyA1 LEU 332 HB2 -0.12 0.03 0.01 -0.04 1.64 1.52 1gvyA1 LEU 332 HB3 -0.15 -0.08 0.04 -0.04 1.64 1.41 1gvyA1 LEU 332 HG -0.07 0.10 -0.18 -0.04 1.64 1.45 1gvyA1 LEU 332 HD13 -0.08 -0.04 0.01 -0.04 0.93 0.78 1gvyA1 LEU 332 HD23 -0.09 0.01 -0.06 -0.04 0.89 0.70 1gvyA1 TYR 333 H -0.44 0.25 0.21 -0.55 8.29 7.76 1gvyA1 TYR 333 HA -0.13 0.10 0.59 -0.75 4.56 4.36 1gvyA1 TYR 333 HB2 -0.04 -0.08 0.01 -0.04 3.06 2.92 1gvyA1 TYR 333 HB3 -0.07 0.15 -0.16 -0.04 2.98 2.86 1gvyA1 TYR 333 HD2 0.00 0.02 -0.17 -0.04 7.15 6.96 1gvyA1 TYR 333 HE2 0.01 0.03 0.05 -0.04 6.85 6.90 1gvyA1 ASP 334 H 0.07 0.23 0.11 -0.55 8.40 8.27 1gvyA1 ASP 334 HA 0.10 0.18 0.79 -0.75 4.63 4.94 1gvyA1 ASP 334 HB2 0.13 0.39 0.18 -0.04 2.71 3.37 1gvyA1 ASP 334 HB3 0.22 -0.06 0.25 -0.04 2.70 3.07 1gvyA1 ASN 335 H 0.25 0.29 0.05 -0.55 8.53 8.57 1gvyA1 ASN 335 HA 0.23 0.12 0.55 -0.75 4.76 4.91 1gvyA1 ASN 335 HB2 0.14 0.05 -0.04 -0.04 2.88 2.98 1gvyA1 ASN 335 HB3 0.22 0.13 0.00 -0.04 2.79 3.10 1gvyA1 ASN 335 HD21 0.18 -0.04 0.03 -0.04 7.03 7.16 1gvyA1 ASN 335 HD22 0.17 0.53 0.16 -0.04 7.74 8.55 1gvyA1 GLN 336 H 0.22 0.04 -0.42 -0.55 8.47 7.76 1gvyA1 GLN 336 HA 0.16 0.27 0.82 -0.75 4.36 4.85 1gvyA1 GLN 336 HB2 0.11 -0.02 -0.02 -0.04 2.15 2.18 1gvyA1 GLN 336 HB3 0.06 -0.01 0.13 -0.04 2.02 2.16 1gvyA1 GLN 336 HG2 0.11 0.00 -0.31 -0.04 2.40 2.15 1gvyA1 GLN 336 HG3 0.07 0.00 -0.04 -0.04 2.39 2.38 1gvyA1 GLN 336 HE21 0.06 0.03 0.01 -0.04 6.97 7.03 1gvyA1 GLN 336 HE22 0.08 0.02 -0.05 -0.04 7.69 7.69 1gvyA1 TRP 337 H 0.42 0.42 -0.08 -0.55 7.97 8.18 1gvyA1 TRP 337 HA 0.21 0.05 0.26 -0.75 4.62 4.39 1gvyA1 TRP 337 HB2 0.13 0.08 0.21 -0.04 3.23 3.61 1gvyA1 TRP 337 HB3 0.05 0.02 0.14 -0.04 3.23 3.40 1gvyA1 TRP 337 HD1 0.23 0.02 -0.01 -0.04 7.22 7.42 1gvyA1 TRP 337 HE1 -0.28 0.02 -0.17 -0.04 10.20 9.73 1gvyA1 TRP 337 HE3 -1.02 0.01 -0.20 -0.04 7.59 6.34 1gvyA1 TRP 337 HZ2 0.17 -0.02 -0.29 -0.04 7.44 7.26 1gvyA1 TRP 337 HZ3 -0.66 0.08 -0.10 -0.04 7.13 6.41 1gvyA1 TRP 337 HH2 0.03 0.09 -0.35 -0.04 7.19 6.92 1gvyA1 TYR 338 H 0.60 0.14 -0.11 -0.55 8.29 8.37 1gvyA1 TYR 338 HA 0.12 0.10 0.45 -0.75 4.56 4.48 1gvyA1 TYR 338 HB2 0.22 -0.00 -0.12 -0.04 3.06 3.12 1gvyA1 TYR 338 HB3 -0.03 0.09 -0.02 -0.04 2.98 2.98 1gvyA1 TYR 338 HD2 -0.30 -0.01 0.02 -0.04 7.15 6.82 1gvyA1 TYR 338 HE2 0.19 0.06 0.04 -0.04 6.85 7.11 1gvyA1 ARG 339 H 0.24 0.05 -0.36 -0.55 8.46 7.84 1gvyA1 ARG 339 HA 0.17 0.13 0.44 -0.75 4.34 4.32 1gvyA1 ARG 339 HB2 0.10 -0.02 0.09 -0.04 1.90 2.03 1gvyA1 ARG 339 HB3 0.05 0.03 -0.03 -0.04 1.80 1.81 1gvyA1 ARG 339 HG2 0.10 0.06 -0.04 -0.04 1.67 1.75 1gvyA1 ARG 339 HG3 0.17 0.01 0.02 -0.04 1.67 1.83 1gvyA1 ARG 339 HD2 0.06 -0.00 0.01 -0.04 3.22 3.25 1gvyA1 ARG 339 HD3 0.07 0.05 0.01 -0.04 3.22 3.31 1gvyA1 LYS 340 H -0.08 0.58 -0.10 -0.55 8.42 8.27 1gvyA1 LYS 340 HA -0.24 0.04 0.49 -0.75 4.32 3.85 1gvyA1 LYS 340 HB2 -0.80 0.10 0.09 -0.04 1.87 1.21 1gvyA1 LYS 340 HB3 -1.33 -0.05 -0.05 -0.04 1.79 0.31 1gvyA1 LYS 340 HG2 -0.24 0.00 0.00 -0.04 1.46 1.18 1gvyA1 LYS 340 HG3 -0.15 0.14 0.02 -0.04 1.46 1.42 1gvyA1 LYS 340 HD2 -0.44 -0.03 -0.09 -0.04 1.69 1.09 1gvyA1 LYS 340 HD3 -0.10 -0.02 -0.06 -0.04 1.68 1.46 1gvyA1 LYS 340 HE2 0.03 -0.02 -0.34 -0.04 2.99 2.61 1gvyA1 LYS 340 HE3 -0.03 0.03 -0.14 -0.04 2.99 2.81 1gvyA1 LEU 341 H -0.20 0.42 -0.26 -0.55 8.37 7.78 1gvyA1 LEU 341 HA 0.05 -0.02 0.30 -0.75 4.35 3.93 1gvyA1 LEU 341 HB2 -0.41 0.00 0.08 -0.04 1.64 1.27 1gvyA1 LEU 341 HB3 0.04 0.10 0.15 -0.04 1.64 1.89 1gvyA1 LEU 341 HG 0.13 0.08 -0.26 -0.04 1.64 1.55 1gvyA1 LEU 341 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 1gvyA1 LEU 341 HD23 -0.14 -0.02 -0.10 -0.04 0.89 0.60 1gvyA1 ILE 342 H 0.22 0.56 -0.03 -0.55 8.25 8.45 1gvyA1 ILE 342 HA 0.16 0.08 0.41 -0.75 4.18 4.08 1gvyA1 ILE 342 HB 0.27 -0.00 0.08 -0.04 1.89 2.19 1gvyA1 ILE 342 HG12 -0.08 0.03 -0.04 -0.04 1.49 1.36 1gvyA1 ILE 342 HG13 0.04 -0.03 -0.13 -0.04 1.21 1.05 1gvyA1 ILE 342 HG23 0.14 0.05 0.07 -0.04 0.93 1.15 1gvyA1 ILE 342 HD13 0.14 0.01 -0.07 -0.04 0.88 0.92 1gvyA1 SER 343 H 0.01 0.49 -0.21 -0.55 8.46 8.20 1gvyA1 SER 343 HA -0.03 0.05 0.30 -0.75 4.49 4.06 1gvyA1 SER 343 HB2 -0.04 -0.05 0.03 -0.04 3.95 3.85 1gvyA1 SER 343 HB3 -0.03 0.16 0.13 -0.04 3.93 4.15 1gvyA1 GLY 344 H -0.07 0.56 -0.17 -0.55 8.43 8.20 1gvyA1 GLY 344 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.84 1gvyA1 GLY 344 HA3 -0.05 0.00 0.27 -0.51 4.01 3.73 1gvyA1 LEU 345 H 0.01 0.56 -0.14 -0.55 8.37 8.25 1gvyA1 LEU 345 HA -0.00 -0.08 0.34 -0.75 4.35 3.86 1gvyA1 LEU 345 HB2 0.08 0.08 0.07 -0.04 1.64 1.83 1gvyA1 LEU 345 HB3 0.07 0.10 -0.19 -0.04 1.64 1.58 1gvyA1 LEU 345 HG 0.03 -0.00 0.02 -0.04 1.64 1.65 1gvyA1 LEU 345 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 1gvyA1 LEU 345 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 1gvyA1 LYS 346 H -0.02 0.64 -0.13 -0.55 8.42 8.35 1gvyA1 LYS 346 HA -0.17 0.14 0.27 -0.75 4.32 3.81 1gvyA1 LYS 346 HB2 -0.79 0.03 0.03 -0.04 1.87 1.11 1gvyA1 LYS 346 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.70 1gvyA1 LYS 346 HG2 -0.09 0.15 0.02 -0.04 1.46 1.49 1gvyA1 LYS 346 HG3 -0.21 -0.02 -0.22 -0.04 1.46 0.96 1gvyA1 LYS 346 HD2 -0.31 0.04 -0.07 -0.04 1.69 1.32 1gvyA1 LYS 346 HD3 -0.03 -0.05 -0.09 -0.04 1.68 1.47 1gvyA1 LYS 346 HE2 -0.06 -0.05 -0.10 -0.04 2.99 2.74 1gvyA1 LYS 346 HE3 -0.12 0.01 -0.08 -0.04 2.99 2.77 1gvyA1 ALA 347 H -0.08 0.32 -0.39 -0.55 8.40 7.70 1gvyA1 ALA 347 HA -0.11 0.04 0.41 -0.75 4.34 3.93 1gvyA1 ALA 347 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 1gvyA1 ASP 348 H -0.06 0.35 -0.36 -0.55 8.40 7.78 1gvyA1 ASP 348 HA -0.05 0.09 0.64 -0.75 4.63 4.56 1gvyA1 ASP 348 HB2 -0.04 0.08 0.11 -0.04 2.71 2.81 1gvyA1 ASP 348 HB3 -0.04 0.05 0.18 -0.04 2.70 2.85 1gvyA1 PRO 349 HA -0.06 0.22 0.21 -0.51 4.44 4.29 1gvyA1 PRO 349 HB2 -0.04 0.03 0.00 -0.04 2.28 2.23 1gvyA1 PRO 349 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 1gvyA1 PRO 349 HG2 -0.04 -0.04 0.07 -0.04 2.03 1.98 1gvyA1 PRO 349 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1gvyA1 PRO 349 HD2 -0.04 -0.02 0.24 -0.04 3.68 3.81 1gvyA1 PRO 349 HD3 -0.05 0.27 0.29 -0.04 3.65 4.12 1gvyA1 ASP 350 H -0.04 -0.04 -0.24 -0.55 8.40 7.53 1gvyA1 ASP 350 HA -0.04 0.27 0.83 -0.75 4.63 4.94 1gvyA1 ASP 350 HB2 -0.05 -0.13 0.12 -0.04 2.71 2.61 1gvyA1 ASP 350 HB3 -0.05 0.11 0.07 -0.04 2.70 2.79 1gvyA1 ALA 351 H -0.03 -0.01 -0.05 -0.55 8.40 7.76 1gvyA1 ALA 351 HA -0.01 0.05 -0.00 -0.75 4.34 3.63 1gvyA1 ALA 351 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1gvyA1 ARG 352 H -0.01 0.38 -0.33 -0.55 8.46 7.95 1gvyA1 ARG 352 HA 0.12 -0.07 0.19 -0.75 4.34 3.83 1gvyA1 ARG 352 HB2 -0.02 -0.05 -0.01 -0.04 1.90 1.77 1gvyA1 ARG 352 HB3 -0.08 0.13 0.06 -0.04 1.80 1.87 1gvyA1 ARG 352 HG2 -0.03 -0.07 -0.20 -0.04 1.67 1.32 1gvyA1 ARG 352 HG3 0.03 0.08 -0.40 -0.04 1.67 1.35 1gvyA1 ARG 352 HD2 -0.07 -0.06 -0.05 -0.04 3.22 3.00 1gvyA1 ARG 352 HD3 -0.11 -0.01 -0.11 -0.04 3.22 2.95 1gvyA1 GLU 353 H 0.02 0.30 -0.63 -0.55 8.60 7.74 1gvyA1 GLU 353 HA 0.03 0.37 0.48 -0.75 4.29 4.41 1gvyA1 GLU 353 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1gvyA1 GLU 353 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 1gvyA1 GLU 353 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 1gvyA1 GLU 353 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 1gvyA1 ILE 354 H 0.03 0.25 -0.43 -0.55 8.25 7.54 1gvyA1 ILE 354 HA -0.05 0.09 0.47 -0.75 4.18 3.93 1gvyA1 ILE 354 HB -0.08 -0.16 0.01 -0.04 1.89 1.62 1gvyA1 ILE 354 HG12 0.05 0.29 -0.02 -0.04 1.49 1.77 1gvyA1 ILE 354 HG13 0.03 0.02 -0.27 -0.04 1.21 0.95 1gvyA1 ILE 354 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 1gvyA1 ILE 354 HD13 0.03 -0.05 -0.16 -0.04 0.88 0.65 1gvyA1 ALA 355 H -0.12 0.55 0.38 -0.55 8.40 8.67 1gvyA1 ALA 355 HA -0.03 0.25 0.66 -0.75 4.34 4.46 1gvyA1 ALA 355 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.38 1gvyA1 PHE 356 H -0.22 0.15 0.12 -0.55 8.34 7.83 1gvyA1 PHE 356 HA 0.02 0.22 0.51 -0.75 4.62 4.62 1gvyA1 PHE 356 HB2 -0.00 0.05 -0.10 -0.04 3.15 3.06 1gvyA1 PHE 356 HB3 0.02 0.09 -0.22 -0.04 3.06 2.91 1gvyA1 PHE 356 HD2 0.01 0.05 -0.47 -0.04 7.28 6.83 1gvyA1 PHE 356 HE2 0.02 0.00 -0.25 -0.04 7.38 7.11 1gvyA1 PHE 356 HZ 0.03 -0.05 -0.25 -0.04 7.32 7.01 1gvyA1 LEU 357 H 0.28 0.61 0.25 -0.55 8.37 8.96 1gvyA1 LEU 357 HA 0.10 0.32 0.66 -0.75 4.35 4.67 1gvyA1 LEU 357 HB2 0.12 -0.07 0.03 -0.04 1.64 1.68 1gvyA1 LEU 357 HB3 0.12 0.06 -0.04 -0.04 1.64 1.75 1gvyA1 LEU 357 HG 0.38 0.10 0.07 -0.04 1.64 2.15 1gvyA1 LEU 357 HD13 0.45 -0.04 -0.24 -0.04 0.93 1.06 1gvyA1 LEU 357 HD23 0.33 0.01 -0.12 -0.04 0.89 1.06 1gvyA1 LEU 358 H 0.13 0.35 -0.01 -0.55 8.37 8.30 1gvyA1 LEU 358 HA -0.09 0.26 0.94 -0.75 4.35 4.71 1gvyA1 LEU 358 HB2 0.06 -0.01 -0.26 -0.04 1.64 1.39 1gvyA1 LEU 358 HB3 0.15 0.23 -0.09 -0.04 1.64 1.90 1gvyA1 LEU 358 HG -0.09 0.02 -0.43 -0.04 1.64 1.10 1gvyA1 LEU 358 HD13 -0.16 -0.03 -0.28 -0.04 0.93 0.42 1gvyA1 LEU 358 HD23 0.17 -0.01 -0.33 -0.04 0.89 0.67 1gvyA1 VAL 359 H -0.02 0.58 0.29 -0.55 8.24 8.54 1gvyA1 VAL 359 HA 0.07 0.23 1.01 -0.75 4.13 4.68 1gvyA1 VAL 359 HB 0.26 -0.07 0.17 -0.04 2.12 2.44 1gvyA1 VAL 359 HG13 0.50 0.05 -0.08 -0.04 0.97 1.39 1gvyA1 VAL 359 HG23 0.39 0.05 -0.03 -0.04 0.95 1.33 1gvyA1 TRP 360 H -0.39 0.15 0.12 -0.55 7.97 7.30 1gvyA1 TRP 360 HA -0.11 0.07 0.43 -0.75 4.62 4.25 1gvyA1 TRP 360 HB2 -0.71 0.01 0.04 -0.04 3.23 2.53 1gvyA1 TRP 360 HB3 -1.81 0.08 0.02 -0.04 3.23 1.47 1gvyA1 TRP 360 HD1 0.02 0.11 -0.03 -0.04 7.22 7.28 1gvyA1 TRP 360 HE1 0.16 0.05 -0.05 -0.04 10.20 10.32 1gvyA1 TRP 360 HE3 -0.04 0.03 -0.18 -0.04 7.59 7.36 1gvyA1 TRP 360 HZ2 0.15 -0.01 -0.09 -0.04 7.44 7.44 1gvyA1 TRP 360 HZ3 0.05 0.08 -0.11 -0.04 7.13 7.10 1gvyA1 TRP 360 HH2 0.18 -0.04 -0.11 -0.04 7.19 7.17 1gvyA1 ARG 361 H -0.79 0.06 0.08 -0.55 8.46 7.26 1gvyA1 ARG 361 HA -0.14 0.31 0.30 -0.75 4.34 4.07 1gvyA1 ARG 361 HB2 -0.08 0.08 -0.12 -0.04 1.90 1.73 1gvyA1 ARG 361 HB3 -0.43 -0.07 -0.08 -0.04 1.80 1.18 1gvyA1 ARG 361 HG2 0.23 -0.10 0.01 -0.04 1.67 1.77 1gvyA1 ARG 361 HG3 0.31 0.04 -0.28 -0.04 1.67 1.70 1gvyA1 ARG 361 HD2 -0.09 0.06 -0.10 -0.04 3.22 3.05 1gvyA1 ARG 361 HD3 0.03 -0.06 -0.07 -0.04 3.22 3.08 1gvyA1 ASN 362 H 0.14 0.31 0.09 -0.55 8.53 8.53 1gvyA1 ASN 362 HA 0.38 0.04 0.85 -0.75 4.76 5.27 1gvyA1 ASN 362 HB2 0.27 0.19 0.24 -0.04 2.88 3.53 1gvyA1 ASN 362 HB3 0.14 -0.13 0.11 -0.04 2.79 2.88 1gvyA1 ASN 362 HD21 0.13 0.47 0.10 -0.04 7.03 7.69 1gvyA1 ASN 362 HD22 0.08 -0.17 0.07 -0.04 7.74 7.68 1gvyA1 ALA 363 H 0.30 0.65 0.20 -0.55 8.40 9.00 1gvyA1 ALA 363 HA 0.06 0.07 0.44 -0.75 4.34 4.17 1gvyA1 ALA 363 HB3 0.15 0.03 0.08 -0.04 1.41 1.63 1gvyA1 PRO 364 HA -0.01 0.00 0.08 -0.51 4.44 4.00 1gvyA1 PRO 364 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.29 1gvyA1 PRO 364 HB3 0.01 0.14 0.13 -0.04 2.02 2.26 1gvyA1 PRO 364 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1gvyA1 PRO 364 HG3 -0.00 0.07 0.12 -0.04 2.03 2.17 1gvyA1 PRO 364 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 1gvyA1 PRO 364 HD3 0.01 0.10 0.26 -0.04 3.65 3.97 1gvyA1 GLN 365 H -0.01 0.14 -0.26 -0.55 8.47 7.80 1gvyA1 GLN 365 HA -0.02 0.19 0.74 -0.75 4.36 4.51 1gvyA1 GLN 365 HB2 -0.02 0.03 -0.03 -0.04 2.15 2.08 1gvyA1 GLN 365 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.04 1gvyA1 GLN 365 HG2 -0.02 -0.08 -0.32 -0.04 2.40 1.94 1gvyA1 GLN 365 HG3 -0.02 -0.01 -0.07 -0.04 2.39 2.25 1gvyA1 GLN 365 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.88 1gvyA1 GLN 365 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.50 1gvyA1 GLY 366 H 0.02 0.27 -0.40 -0.55 8.43 7.77 1gvyA1 GLY 366 HA2 0.09 -0.10 0.27 -0.51 4.01 3.76 1gvyA1 GLY 366 HA3 0.02 0.22 0.33 -0.51 4.01 4.07 1gvyA1 VAL 367 H -0.03 0.63 0.27 -0.55 8.24 8.57 1gvyA1 VAL 367 HA -0.12 0.18 0.81 -0.75 4.13 4.25 1gvyA1 VAL 367 HB -0.24 0.04 0.08 -0.04 2.12 1.97 1gvyA1 VAL 367 HG13 -0.44 -0.04 -0.20 -0.04 0.97 0.25 1gvyA1 VAL 367 HG23 -0.12 0.02 -0.16 -0.04 0.95 0.65 1gvyA1 PRO 368 HA -0.07 0.26 0.56 -0.51 4.44 4.67 1gvyA1 PRO 368 HB2 -0.14 -0.05 0.08 -0.04 2.28 2.12 1gvyA1 PRO 368 HB3 -0.09 0.10 0.06 -0.04 2.02 2.05 1gvyA1 PRO 368 HG2 -0.16 -0.02 0.08 -0.04 2.03 1.88 1gvyA1 PRO 368 HG3 -0.10 0.06 0.06 -0.04 2.03 2.01 1gvyA1 PRO 368 HD2 -0.20 0.03 0.19 -0.04 3.68 3.66 1gvyA1 PRO 368 HD3 -0.13 0.15 0.16 -0.04 3.65 3.78 1gvyA1 GLY 369 H -0.06 0.76 0.00 -0.55 8.43 8.59 1gvyA1 GLY 369 HA2 -0.06 0.14 0.60 -0.51 4.01 4.17 1gvyA1 GLY 369 HA3 -0.05 0.02 0.08 -0.51 4.01 3.55 1gvyA1 THR 373 HA -0.03 -0.03 0.21 -0.75 4.39 3.78 1gvyA1 THR 373 HB -0.02 -0.05 0.19 -0.04 4.32 4.39 1gvyA1 THR 373 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.22 1gvyA1 GLN 374 H -0.03 0.16 0.14 -0.55 8.47 8.20 1gvyA1 GLN 374 HA -0.04 0.22 0.90 -0.75 4.36 4.68 1gvyA1 GLN 374 HB2 -0.03 -0.11 0.01 -0.04 2.15 1.99 1gvyA1 GLN 374 HB3 -0.03 0.21 -0.08 -0.04 2.02 2.08 1gvyA1 GLN 374 HG2 -0.03 -0.10 -0.36 -0.04 2.40 1.86 1gvyA1 GLN 374 HG3 -0.03 -0.03 -0.10 -0.04 2.39 2.19 1gvyA1 GLN 374 HE21 -0.06 -0.11 -0.38 -0.04 6.97 6.38 1gvyA1 GLN 374 HE22 -0.04 0.70 -0.24 -0.04 7.69 8.08 1gvyA1 VAL 375 H -0.04 0.77 0.28 -0.55 8.24 8.70 1gvyA1 VAL 375 HA -0.02 0.17 0.93 -0.75 4.13 4.46 1gvyA1 VAL 375 HB -0.03 0.31 0.21 -0.04 2.12 2.57 1gvyA1 VAL 375 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 1gvyA1 VAL 375 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 1gvyA1 PRO 376 HA 0.09 -0.01 0.33 -0.51 4.44 4.33 1gvyA1 PRO 376 HB2 0.02 0.08 -0.09 -0.04 2.28 2.25 1gvyA1 PRO 376 HB3 0.23 -0.05 0.01 -0.04 2.02 2.17 1gvyA1 PRO 376 HG2 0.02 0.07 0.09 -0.04 2.03 2.16 1gvyA1 PRO 376 HG3 0.03 0.01 0.05 -0.04 2.03 2.09 1gvyA1 PRO 376 HD2 -0.02 0.27 0.25 -0.04 3.68 4.14 1gvyA1 PRO 376 HD3 -0.01 0.14 0.28 -0.04 3.65 4.02 1gvyA1 HIS 377 H 0.22 0.14 -0.03 -0.55 8.41 8.20 1gvyA1 HIS 377 HA -0.30 0.10 0.64 -0.75 4.63 4.32 1gvyA1 HIS 377 HB2 -0.02 0.15 -0.33 -0.04 3.26 3.02 1gvyA1 HIS 377 HB3 0.06 -0.06 0.07 -0.04 3.20 3.22 1gvyA1 HIS 377 HD2 0.39 -0.04 -0.05 -0.04 6.97 7.21 1gvyA1 HIS 377 HE1 0.20 -0.06 -0.05 -0.04 7.75 7.80 1gvyA1 TYR 378 H -0.85 0.36 0.10 -0.55 8.29 7.35 1gvyA1 TYR 378 HA 0.17 0.43 0.73 -0.75 4.56 5.14 1gvyA1 TYR 378 HB2 0.05 -0.08 0.10 -0.04 3.06 3.09 1gvyA1 TYR 378 HB3 -0.00 0.08 -0.17 -0.04 2.98 2.85 1gvyA1 TYR 378 HD2 -0.10 -0.04 -0.29 -0.04 7.15 6.68 1gvyA1 TYR 378 HE2 -0.11 -0.01 -0.16 -0.04 6.85 6.52 1gvyA1 TRP 379 H 0.51 0.11 -0.01 -0.55 7.97 8.03 1gvyA1 TRP 379 HA -0.24 0.23 1.05 -0.75 4.62 4.91 1gvyA1 TRP 379 HB2 0.15 0.23 -0.04 -0.04 3.23 3.52 1gvyA1 TRP 379 HB3 0.03 -0.00 -0.00 -0.04 3.23 3.22 1gvyA1 TRP 379 HD1 -0.39 -0.11 0.15 -0.04 7.22 6.83 1gvyA1 TRP 379 HE1 -0.08 0.44 0.02 -0.04 10.20 10.54 1gvyA1 TRP 379 HE3 0.13 0.23 -0.46 -0.04 7.59 7.45 1gvyA1 TRP 379 HZ2 -0.16 -0.06 -0.06 -0.04 7.44 7.12 1gvyA1 TRP 379 HZ3 -0.11 0.15 -0.21 -0.04 7.13 6.92 1gvyA1 TRP 379 HH2 -0.74 0.00 -0.08 -0.04 7.19 6.33 1gvyA1 VAL 380 H 0.19 0.01 0.07 -0.55 8.24 7.97 1gvyA1 VAL 380 HA -0.26 0.21 0.79 -0.75 4.13 4.12 1gvyA1 VAL 380 HB -0.19 -0.12 0.09 -0.04 2.12 1.86 1gvyA1 VAL 380 HG13 -0.72 0.03 -0.27 -0.04 0.97 -0.03 1gvyA1 VAL 380 HG23 -0.48 0.01 0.01 -0.04 0.95 0.45 1gvyA1 PRO 381 HA 0.14 -0.03 0.33 -0.51 4.44 4.37 1gvyA1 PRO 381 HB2 -0.03 0.05 -0.07 -0.04 2.28 2.19 1gvyA1 PRO 381 HB3 0.04 -0.11 -0.25 -0.04 2.02 1.65 1gvyA1 PRO 381 HG2 0.11 0.12 0.05 -0.04 2.03 2.27 1gvyA1 PRO 381 HG3 0.11 0.01 -0.02 -0.04 2.03 2.09 1gvyA1 PRO 381 HD2 -0.84 0.09 0.19 -0.04 3.68 3.08 1gvyA1 PRO 381 HD3 0.00 0.35 0.28 -0.04 3.65 4.24 1gvyA1 ALA 382 H -0.04 0.05 0.12 -0.55 8.40 7.99 1gvyA1 ALA 382 HA -0.07 0.17 0.50 -0.75 4.34 4.18 1gvyA1 ALA 382 HB3 -0.15 -0.00 -0.04 -0.04 1.41 1.18 1gvyA1 ASN 383 H -0.04 0.17 -0.00 -0.55 8.53 8.11 1gvyA1 ASN 383 HA -0.03 0.07 0.53 -0.75 4.76 4.58 1gvyA1 ASN 383 HB2 -0.03 0.12 -0.06 -0.04 2.88 2.87 1gvyA1 ASN 383 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.81 1gvyA1 ASN 383 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.92 1gvyA1 ASN 383 HD22 -0.02 0.15 0.11 -0.04 7.74 7.94 1gvyA1 ARG 384 H -0.04 0.40 0.18 -0.55 8.46 8.45 1gvyA1 ARG 384 HA -0.04 0.22 0.51 -0.75 4.34 4.28 1gvyA1 ARG 384 HB2 -0.06 0.06 0.07 -0.04 1.90 1.93 1gvyA1 ARG 384 HB3 -0.06 0.15 -0.28 -0.04 1.80 1.57 1gvyA1 ARG 384 HG2 -0.09 -0.00 -0.28 -0.04 1.67 1.26 1gvyA1 ARG 384 HG3 -0.07 -0.29 -0.25 -0.04 1.67 1.01 1gvyA1 ARG 384 HD2 -0.10 0.08 -0.07 -0.04 3.22 3.08 1gvyA1 ARG 384 HD3 -0.14 0.06 -0.14 -0.04 3.22 2.96 1gvyA1 PRO 385 HA -0.03 0.05 0.33 -0.51 4.44 4.28 1gvyA1 PRO 385 HB2 -0.03 0.04 0.09 -0.04 2.28 2.34 1gvyA1 PRO 385 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1gvyA1 PRO 385 HG2 -0.03 0.10 0.09 -0.04 2.03 2.16 1gvyA1 PRO 385 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 1gvyA1 PRO 385 HD2 -0.04 0.13 0.18 -0.04 3.68 3.91 1gvyA1 PRO 385 HD3 -0.03 0.20 0.22 -0.04 3.65 4.00 1gvyA1 GLU 386 H -0.05 0.16 -0.18 -0.55 8.60 7.98 1gvyA1 GLU 386 HA -0.05 0.10 0.36 -0.75 4.29 3.95 1gvyA1 GLU 386 HB2 -0.05 0.06 0.08 -0.04 2.09 2.15 1gvyA1 GLU 386 HB3 -0.06 -0.03 0.05 -0.04 1.99 1.90 1gvyA1 GLU 386 HG2 -0.04 -0.04 -0.26 -0.04 2.34 1.96 1gvyA1 GLU 386 HG3 -0.05 0.02 0.04 -0.04 2.34 2.31 1gvyA1 ASN 387 H -0.05 0.27 -0.15 -0.55 8.53 8.05 1gvyA1 ASN 387 HA -0.07 0.06 0.52 -0.75 4.76 4.51 1gvyA1 ASN 387 HB2 -0.03 0.43 0.17 -0.04 2.88 3.41 1gvyA1 ASN 387 HB3 -0.00 -0.16 0.05 -0.04 2.79 2.63 1gvyA1 ASN 387 HD21 0.30 0.10 -0.08 -0.04 7.03 7.31 1gvyA1 ASN 387 HD22 0.07 -0.06 -0.03 -0.04 7.74 7.67 1gvyA1 ILE 388 H -0.04 0.45 -0.10 -0.55 8.25 8.01 1gvyA1 ILE 388 HA -0.02 -0.00 0.50 -0.75 4.18 3.90 1gvyA1 ILE 388 HB -0.03 0.05 0.15 -0.04 1.89 2.02 1gvyA1 ILE 388 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 1gvyA1 ILE 388 HG13 -0.03 -0.02 -0.02 -0.04 1.21 1.10 1gvyA1 ILE 388 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.79 1gvyA1 ILE 388 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.61 1gvyA1 ASN 389 H -0.05 0.63 -0.03 -0.55 8.53 8.54 1gvyA1 ASN 389 HA -0.03 0.05 0.22 -0.75 4.76 4.25 1gvyA1 ASN 389 HB2 -0.06 0.08 0.14 -0.04 2.88 2.99 1gvyA1 ASN 389 HB3 -0.04 -0.02 0.05 -0.04 2.79 2.74 1gvyA1 ASN 389 HD21 -0.02 -0.06 -0.00 -0.04 7.03 6.90 1gvyA1 ASN 389 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1gvyA1 ASN 390 H -0.15 0.33 -0.15 -0.55 8.53 8.02 1gvyA1 ASN 390 HA -0.23 0.20 0.68 -0.75 4.76 4.66 1gvyA1 ASN 390 HB2 -1.66 -0.03 0.16 -0.04 2.88 1.31 1gvyA1 ASN 390 HB3 -0.49 0.07 0.10 -0.04 2.79 2.43 1gvyA1 ASN 390 HD21 -0.18 -0.07 -0.07 -0.04 7.03 6.66 1gvyA1 ASN 390 HD22 -0.54 0.09 -0.03 -0.04 7.74 7.22 1gvyA1 GLY 391 H -0.07 0.39 -0.41 -0.55 8.43 7.79 1gvyA1 GLY 391 HA2 0.01 0.08 0.37 -0.51 4.01 3.95 1gvyA1 GLY 391 HA3 0.02 0.12 0.51 -0.51 4.01 4.16 1gvyA1 THR 392 H -0.06 0.13 -0.31 -0.55 8.28 7.49 1gvyA1 THR 392 HA 0.13 0.07 0.60 -0.75 4.39 4.43 1gvyA1 THR 392 HB 0.11 -0.00 0.02 -0.04 4.32 4.40 1gvyA1 THR 392 HG23 0.04 0.03 -0.10 -0.04 1.22 1.15 1gvyA1 LEU 393 H 0.01 0.51 -0.04 -0.55 8.37 8.30 1gvyA1 LEU 393 HA 0.06 0.09 0.46 -0.75 4.35 4.21 1gvyA1 LEU 393 HB2 -0.00 -0.01 -0.18 -0.04 1.64 1.42 1gvyA1 LEU 393 HB3 0.01 0.02 -0.10 -0.04 1.64 1.52 1gvyA1 LEU 393 HG 0.01 0.02 -0.29 -0.04 1.64 1.34 1gvyA1 LEU 393 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 1gvyA1 LEU 393 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1gvyA1 GLU 394 H 0.04 0.15 -0.25 -0.55 8.60 8.00 1gvyA1 GLU 394 HA 0.03 0.09 0.38 -0.75 4.29 4.04 1gvyA1 GLU 394 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 1gvyA1 GLU 394 HB3 0.05 0.17 0.12 -0.04 1.99 2.28 1gvyA1 GLU 394 HG2 0.04 -0.03 -0.11 -0.04 2.34 2.21 1gvyA1 GLU 394 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1gvyA1 ASP 395 H 0.11 0.37 -0.22 -0.55 8.40 8.11 1gvyA1 ASP 395 HA 0.14 0.03 0.45 -0.75 4.63 4.50 1gvyA1 ASP 395 HB2 0.18 0.41 0.21 -0.04 2.71 3.48 1gvyA1 ASP 395 HB3 0.24 0.13 0.23 -0.04 2.70 3.27 1gvyA1 PHE 396 H 0.21 0.59 -0.05 -0.55 8.34 8.54 1gvyA1 PHE 396 HA -0.22 -0.04 0.52 -0.75 4.62 4.12 1gvyA1 PHE 396 HB2 -0.27 -0.04 0.18 -0.04 3.15 2.98 1gvyA1 PHE 396 HB3 -0.14 0.14 0.14 -0.04 3.06 3.16 1gvyA1 PHE 396 HD2 -1.12 0.02 -0.04 -0.04 7.28 6.09 1gvyA1 PHE 396 HE2 -0.67 0.02 -0.03 -0.04 7.38 6.66 1gvyA1 PHE 396 HZ -0.53 -0.02 -0.04 -0.04 7.32 6.69 1gvyA1 GLN 397 H 0.07 0.56 -0.20 -0.55 8.47 8.35 1gvyA1 GLN 397 HA -0.10 0.04 0.34 -0.75 4.36 3.90 1gvyA1 GLN 397 HB2 0.01 0.00 0.14 -0.04 2.15 2.27 1gvyA1 GLN 397 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.97 1gvyA1 GLN 397 HG2 -0.07 0.08 0.03 -0.04 2.40 2.40 1gvyA1 GLN 397 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.36 1gvyA1 GLN 397 HE21 -0.03 -0.12 -0.01 -0.04 6.97 6.76 1gvyA1 GLN 397 HE22 -0.05 0.53 0.13 -0.04 7.69 8.25 1gvyA1 ALA 398 H 0.04 0.45 -0.27 -0.55 8.40 8.08 1gvyA1 ALA 398 HA 0.01 0.05 0.49 -0.75 4.34 4.13 1gvyA1 ALA 398 HB3 0.06 0.02 0.11 -0.04 1.41 1.55 1gvyA1 PHE 399 H 0.13 0.47 -0.11 -0.55 8.34 8.28 1gvyA1 PHE 399 HA -0.01 -0.01 0.44 -0.75 4.62 4.28 1gvyA1 PHE 399 HB2 0.07 -0.14 -0.01 -0.04 3.15 3.03 1gvyA1 PHE 399 HB3 -0.40 0.16 0.18 -0.04 3.06 2.96 1gvyA1 PHE 399 HD2 -0.16 0.07 -0.09 -0.04 7.28 7.05 1gvyA1 PHE 399 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 1gvyA1 PHE 399 HZ 0.37 0.03 -0.07 -0.04 7.32 7.61 1gvyA1 TYR 400 H -0.14 0.49 -0.20 -0.55 8.29 7.89 1gvyA1 TYR 400 HA -0.46 -0.01 0.35 -0.75 4.56 3.68 1gvyA1 TYR 400 HB2 -0.80 -0.10 0.04 -0.04 3.06 2.16 1gvyA1 TYR 400 HB3 -0.40 0.13 0.13 -0.04 2.98 2.80 1gvyA1 TYR 400 HD2 -1.49 -0.03 -0.11 -0.04 7.15 5.47 1gvyA1 TYR 400 HE2 -0.33 -0.08 -0.09 -0.04 6.85 6.30 1gvyA1 ALA 401 H -0.08 0.34 -0.23 -0.55 8.40 7.89 1gvyA1 ALA 401 HA -0.27 0.04 0.34 -0.75 4.34 3.69 1gvyA1 ALA 401 HB3 -0.04 -0.03 0.11 -0.04 1.41 1.41 1gvyA1 ASP 402 H -0.16 0.29 -0.40 -0.55 8.40 7.59 1gvyA1 ASP 402 HA -0.07 -0.10 0.38 -0.75 4.63 4.09 1gvyA1 ASP 402 HB2 -0.09 0.03 0.15 -0.04 2.71 2.76 1gvyA1 ASP 402 HB3 -0.20 0.12 0.12 -0.04 2.70 2.70 1gvyA1 GLU 403 H -0.03 0.03 0.21 -0.55 8.60 8.26 1gvyA1 GLU 403 HA -0.06 0.16 0.38 -0.75 4.29 4.01 1gvyA1 GLU 403 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.16 1gvyA1 GLU 403 HB3 0.03 -0.07 0.09 -0.04 1.99 2.00 1gvyA1 GLU 403 HG2 0.01 0.04 0.13 -0.04 2.34 2.47 1gvyA1 GLU 403 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1gvyA1 PHE 404 H 0.08 -0.10 -0.39 -0.55 8.34 7.38 1gvyA1 PHE 404 HA -0.04 0.29 0.49 -0.75 4.62 4.60 1gvyA1 PHE 404 HB2 -0.05 -0.10 -0.01 -0.04 3.15 2.94 1gvyA1 PHE 404 HB3 -0.07 -0.06 -0.09 -0.04 3.06 2.80 1gvyA1 PHE 404 HD2 -0.03 -0.05 -0.12 -0.04 7.28 7.04 1gvyA1 PHE 404 HE2 -0.04 0.11 -0.21 -0.04 7.38 7.21 1gvyA1 PHE 404 HZ -0.06 0.14 -0.29 -0.04 7.32 7.07 1gvyA1 THR 405 H -0.10 0.30 -0.20 -0.55 8.28 7.73 1gvyA1 THR 405 HA -0.12 0.25 0.86 -0.75 4.39 4.63 1gvyA1 THR 405 HB -0.13 -0.14 0.02 -0.04 4.32 4.03 1gvyA1 THR 405 HG23 -0.85 -0.07 -0.03 -0.04 1.22 0.23 1gvyA1 ALA 406 H 0.01 0.43 0.27 -0.55 8.40 8.57 1gvyA1 ALA 406 HA 0.10 0.18 0.90 -0.75 4.34 4.77 1gvyA1 ALA 406 HB3 0.03 0.02 -0.15 -0.04 1.41 1.27 1gvyA1 PHE 407 H 0.35 0.20 0.11 -0.55 8.34 8.44 1gvyA1 PHE 407 HA 0.22 0.00 0.81 -0.75 4.62 4.90 1gvyA1 PHE 407 HB2 0.26 0.06 0.03 -0.04 3.15 3.45 1gvyA1 PHE 407 HB3 0.27 0.08 0.06 -0.04 3.06 3.43 1gvyA1 PHE 407 HD2 0.15 0.04 -0.42 -0.04 7.28 7.00 1gvyA1 PHE 407 HE2 0.02 0.01 -0.15 -0.04 7.38 7.21 1gvyA1 PHE 407 HZ -0.35 -0.05 -0.11 -0.04 7.32 6.77 1gvyA1 ASN 408 H 0.40 0.62 -0.01 -0.55 8.53 9.00 1gvyA1 ASN 408 HA 0.19 0.10 0.26 -0.75 4.76 4.56 1gvyA1 ASN 408 HB2 0.35 0.22 -0.20 -0.04 2.88 3.20 1gvyA1 ASN 408 HB3 0.39 -0.14 0.04 -0.04 2.79 3.03 1gvyA1 ASN 408 HD21 0.13 0.02 -0.53 -0.04 7.03 6.61 1gvyA1 ASN 408 HD22 0.15 -0.01 0.09 -0.04 7.74 7.92 1gvyA1 ARG 409 H 0.26 -0.00 -0.14 -0.55 8.46 8.03 1gvyA1 ARG 409 HA 0.13 0.21 0.58 -0.75 4.34 4.51 1gvyA1 ARG 409 HB2 0.15 -0.03 0.03 -0.04 1.90 2.01 1gvyA1 ARG 409 HB3 0.11 0.03 0.08 -0.04 1.80 1.98 1gvyA1 ARG 409 HG2 0.17 0.08 0.05 -0.04 1.67 1.92 1gvyA1 ARG 409 HG3 0.23 -0.12 0.07 -0.04 1.67 1.81 1gvyA1 ARG 409 HD2 0.11 0.01 0.03 -0.04 3.22 3.33 1gvyA1 ARG 409 HD3 0.16 -0.02 0.04 -0.04 3.22 3.36 1gvyA1 ASP 410 H 0.17 0.24 -0.48 -0.55 8.40 7.78 1gvyA1 ASP 410 HA 0.07 0.09 0.49 -0.75 4.63 4.52 1gvyA1 ASP 410 HB2 0.12 0.04 0.05 -0.04 2.71 2.88 1gvyA1 ASP 410 HB3 0.06 0.08 0.11 -0.04 2.70 2.91 1gvyA1 ILE 411 H 0.10 0.34 -0.33 -0.55 8.25 7.82 1gvyA1 ILE 411 HA 0.16 0.18 0.99 -0.75 4.18 4.76 1gvyA1 ILE 411 HB -0.11 -0.02 -0.05 -0.04 1.89 1.66 1gvyA1 ILE 411 HG12 0.09 -0.02 0.06 -0.04 1.49 1.58 1gvyA1 ILE 411 HG13 -0.02 0.10 0.07 -0.04 1.21 1.32 1gvyA1 ILE 411 HG23 0.20 -0.01 -0.21 -0.04 0.93 0.88 1gvyA1 ILE 411 HD13 -0.04 -0.04 -0.03 -0.04 0.88 0.74 1gvyA1 GLU 412 H 0.11 0.28 0.11 -0.55 8.60 8.55 1gvyA1 GLU 412 HA -0.04 0.17 0.95 -0.75 4.29 4.61 1gvyA1 GLU 412 HB2 0.05 0.03 -0.06 -0.04 2.09 2.07 1gvyA1 GLU 412 HB3 0.02 -0.07 -0.04 -0.04 1.99 1.86 1gvyA1 GLU 412 HG2 0.03 0.02 -0.11 -0.04 2.34 2.23 1gvyA1 GLU 412 HG3 0.04 0.05 -0.70 -0.04 2.34 1.70 1gvyA1 GLN 413 H -0.04 0.14 0.14 -0.55 8.47 8.17 1gvyA1 GLN 413 HA -0.02 -0.05 0.34 -0.75 4.36 3.88 1gvyA1 GLN 413 HB2 0.06 0.26 -0.23 -0.04 2.15 2.20 1gvyA1 GLN 413 HB3 0.04 0.00 0.15 -0.04 2.02 2.17 1gvyA1 GLN 413 HG2 0.02 -0.03 0.01 -0.04 2.40 2.35 1gvyA1 GLN 413 HG3 0.02 -0.05 -0.10 -0.04 2.39 2.21 1gvyA1 GLN 413 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1gvyA1 GLN 413 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 1gvyA1 VAL 414 H -0.27 0.10 -0.18 -0.55 8.24 7.34 1gvyA1 VAL 414 HA -0.56 0.19 0.42 -0.75 4.13 3.42 1gvyA1 VAL 414 HB -0.81 -0.02 0.02 -0.04 2.12 1.27 1gvyA1 VAL 414 HG13 -1.15 0.00 -0.18 -0.04 0.97 -0.40 1gvyA1 VAL 414 HG23 -1.30 0.02 -0.19 -0.04 0.95 -0.56 1gvyA1 TYR 415 H -0.02 -0.01 -0.15 -0.55 8.29 7.56 1gvyA1 TYR 415 HA 0.06 0.25 0.59 -0.75 4.56 4.71 1gvyA1 TYR 415 HB2 -0.04 -0.02 0.02 -0.04 3.06 2.98 1gvyA1 TYR 415 HB3 0.09 -0.04 0.10 -0.04 2.98 3.08 1gvyA1 TYR 415 HD2 -0.03 0.06 -0.01 -0.04 7.15 7.13 1gvyA1 TYR 415 HE2 0.04 0.07 -0.09 -0.04 6.85 6.82 1gvyA1 GLN 416 H 0.06 0.10 -0.26 -0.55 8.47 7.83 1gvyA1 GLN 416 HA 0.08 0.19 0.71 -0.75 4.36 4.58 1gvyA1 GLN 416 HB2 0.04 -0.06 0.03 -0.04 2.15 2.12 1gvyA1 GLN 416 HB3 0.04 0.04 0.13 -0.04 2.02 2.18 1gvyA1 GLN 416 HG2 0.06 0.06 -0.09 -0.04 2.40 2.39 1gvyA1 GLN 416 HG3 0.05 -0.06 -0.13 -0.04 2.39 2.20 1gvyA1 GLN 416 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1gvyA1 GLN 416 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1gvyA1 ARG 417 H 0.08 0.12 -0.31 -0.55 8.46 7.79 1gvyA1 ARG 417 HA 0.06 0.13 0.43 -0.75 4.34 4.21 1gvyA1 ARG 417 HB2 0.10 -0.06 0.02 -0.04 1.90 1.92 1gvyA1 ARG 417 HB3 0.08 0.12 -0.03 -0.04 1.80 1.93 1gvyA1 ARG 417 HG2 0.09 -0.01 -0.01 -0.04 1.67 1.70 1gvyA1 ARG 417 HG3 0.09 -0.07 -0.07 -0.04 1.67 1.58 1gvyA1 ARG 417 HD2 0.29 0.04 0.05 -0.04 3.22 3.56 1gvyA1 ARG 417 HD3 0.16 -0.02 -0.05 -0.04 3.22 3.27 1gvyA1 PRO 418 HA 0.05 0.00 0.49 -0.51 4.44 4.47 1gvyA1 PRO 418 HB2 0.03 -0.03 -0.06 -0.04 2.28 2.18 1gvyA1 PRO 418 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 1gvyA1 PRO 418 HG2 0.04 0.08 -0.14 -0.04 2.03 1.96 1gvyA1 PRO 418 HG3 0.03 0.02 -0.04 -0.04 2.03 2.00 1gvyA1 PRO 418 HD2 0.05 0.12 0.18 -0.04 3.68 3.99 1gvyA1 PRO 418 HD3 0.04 0.15 0.21 -0.04 3.65 4.01 1gvyA1 THR 419 H 0.04 0.16 0.23 -0.55 8.28 8.16 1gvyA1 THR 419 HA 0.05 0.17 1.05 -0.75 4.39 4.90 1gvyA1 THR 419 HB 0.06 0.07 0.04 -0.04 4.32 4.45 1gvyA1 THR 419 HG23 0.09 0.06 -0.41 -0.04 1.22 0.93 1gvyA1 LEU 420 H 0.04 0.73 0.35 -0.55 8.37 8.94 1gvyA1 LEU 420 HA 0.02 0.12 0.83 -0.75 4.35 4.56 1gvyA1 LEU 420 HB2 0.02 -0.02 -0.13 -0.04 1.64 1.46 1gvyA1 LEU 420 HB3 0.01 0.05 -0.00 -0.04 1.64 1.66 1gvyA1 LEU 420 HG 0.02 -0.03 -0.34 -0.04 1.64 1.26 1gvyA1 LEU 420 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 1gvyA1 LEU 420 HD23 0.02 0.04 -0.02 -0.04 0.89 0.88 1gvyA1 ILE 421 H 0.01 0.19 0.09 -0.55 8.25 7.98 1gvyA1 ILE 421 HA -0.01 0.32 0.68 -0.75 4.18 4.42 1gvyA1 ILE 421 HB -0.02 0.05 0.16 -0.04 1.89 2.04 1gvyA1 ILE 421 HG12 -0.00 -0.04 0.07 -0.04 1.49 1.48 1gvyA1 ILE 421 HG13 -0.01 -0.05 0.10 -0.04 1.21 1.21 1gvyA1 ILE 421 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.78 1gvyA1 ILE 421 HD13 -0.01 0.01 0.09 -0.04 0.88 0.93