============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 17 1.000 117.998 2.943 24.521 -99.200 -91.000 PHE 35 1.000 119.735 14.649 22.333 -99.200 -91.000 TYR 36 0.840 118.132 22.786 29.503 -99.200 -91.000 HIS 40 0.900 117.187 13.376 28.058 -99.200 -91.000 PHE 44 1.000 122.788 11.806 19.644 -99.200 -91.000 HIS 45 0.900 130.352 11.403 23.667 -99.200 -91.000 TYR 80 0.840 116.182 9.261 32.048 -99.200 -91.000 TYR 96 0.840 108.173 14.917 11.150 -99.200 -91.000 TYR 97 0.840 108.869 12.037 17.597 -99.200 -91.000 TYR 122 0.840 124.848 47.609 29.197 -99.200 -91.000 HIS 147 0.900 124.229 17.796 9.114 -99.200 -91.000 PHE 151 1.000 123.280 21.963 -3.599 -99.200 -91.000 TYR 162 0.840 119.344 4.466 -18.669 -99.200 -91.000 HIS 169 0.900 111.176 2.412 -23.275 -99.200 -91.000 PHE 182 1.000 89.674 5.774 -21.358 -99.200 -91.000 PHE 192 1.000 92.550 5.313 -12.506 -99.200 -91.000 PHE 211 1.000 90.893 10.894 -18.106 -99.200 -91.000 PHE 230 1.000 80.438 11.727 -3.524 -99.200 -91.000 TRP 265 1.040 63.169 7.372 -29.414 -99.200 -91.000 TRP6 265 1.020 63.025 9.688 -29.605 -99.200 -91.000 TYR 281 0.840 75.573 2.284 -6.557 -99.200 -91.000 TYR 313 0.840 85.248 22.355 -9.823 -99.200 -91.000 PHE 385 1.000 99.323 18.272 -13.259 -99.200 -91.000 TYR 387 0.840 99.529 21.082 -23.300 -99.200 -91.000 PHE 415 1.000 86.202 15.726 -26.284 -99.200 -91.000 TYR 419 0.840 79.044 10.855 -31.376 -99.200 -91.000 PHE 422 1.000 88.727 12.211 -23.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vyeA1 ILE 9 HA -0.01 -0.05 0.21 -0.75 4.18 3.57 2vyeA1 ILE 9 HB -0.04 0.04 -0.09 -0.04 1.89 1.76 2vyeA1 ILE 9 HG12 -0.02 -0.04 0.05 -0.04 1.49 1.44 2vyeA1 ILE 9 HG13 -0.04 0.05 0.00 -0.04 1.21 1.18 2vyeA1 ILE 9 HG23 0.02 -0.03 0.02 -0.04 0.93 0.90 2vyeA1 ILE 9 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.79 2vyeA1 PRO 10 HA -0.08 0.04 0.38 -0.51 4.44 4.28 2vyeA1 PRO 10 HB2 -0.35 -0.03 0.00 -0.04 2.28 1.86 2vyeA1 PRO 10 HB3 -0.10 0.06 0.13 -0.04 2.02 2.06 2vyeA1 PRO 10 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 2vyeA1 PRO 10 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 2vyeA1 PRO 10 HD2 -0.01 0.04 0.13 -0.04 3.68 3.80 2vyeA1 PRO 10 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 2vyeA1 PRO 11 HA -0.10 0.02 0.53 -0.51 4.44 4.39 2vyeA1 PRO 11 HB2 -0.08 0.28 0.19 -0.04 2.28 2.63 2vyeA1 PRO 11 HB3 -0.06 -0.07 0.14 -0.04 2.02 1.99 2vyeA1 PRO 11 HG2 -0.05 -0.04 -0.03 -0.04 2.03 1.87 2vyeA1 PRO 11 HG3 -0.05 0.05 0.08 -0.04 2.03 2.06 2vyeA1 PRO 11 HD2 -0.07 0.08 0.20 -0.04 3.68 3.84 2vyeA1 PRO 11 HD3 -0.06 0.10 0.18 -0.04 3.65 3.83 2vyeA1 GLN 12 H -0.11 0.33 0.32 -0.55 8.47 8.47 2vyeA1 GLN 12 HA -0.13 0.10 0.41 -0.75 4.36 3.98 2vyeA1 GLN 12 HB2 -0.13 -0.24 0.04 -0.04 2.15 1.77 2vyeA1 GLN 12 HB3 -0.76 0.25 -0.16 -0.04 2.02 1.31 2vyeA1 GLN 12 HG2 -0.23 0.37 -0.12 -0.04 2.40 2.38 2vyeA1 GLN 12 HG3 -0.08 -0.14 -0.28 -0.04 2.39 1.84 2vyeA1 GLN 12 HE21 0.11 0.00 -0.04 -0.04 6.97 7.00 2vyeA1 GLN 12 HE22 0.03 -0.13 -0.08 -0.04 7.69 7.47 2vyeA1 SER 13 H 0.01 0.17 -0.03 -0.55 8.46 8.06 2vyeA1 SER 13 HA 0.01 0.15 0.58 -0.75 4.49 4.47 2vyeA1 SER 13 HB2 -0.02 0.12 -0.21 -0.04 3.95 3.79 2vyeA1 SER 13 HB3 0.00 -0.14 0.13 -0.04 3.93 3.88 2vyeA1 ILE 14 H 0.08 0.30 0.05 -0.55 8.25 8.13 2vyeA1 ILE 14 HA 0.22 0.02 0.52 -0.75 4.18 4.19 2vyeA1 ILE 14 HB 0.09 -0.05 0.20 -0.04 1.89 2.09 2vyeA1 ILE 14 HG12 0.14 0.01 0.09 -0.04 1.49 1.68 2vyeA1 ILE 14 HG13 0.13 0.11 0.06 -0.04 1.21 1.47 2vyeA1 ILE 14 HG23 0.19 0.03 -0.02 -0.04 0.93 1.09 2vyeA1 ILE 14 HD13 0.25 -0.00 0.05 -0.04 0.88 1.14 2vyeA1 GLU 15 H 0.05 0.15 -0.04 -0.55 8.60 8.22 2vyeA1 GLU 15 HA 0.02 0.08 0.20 -0.75 4.29 3.83 2vyeA1 GLU 15 HB2 0.02 -0.05 -0.03 -0.04 2.09 1.99 2vyeA1 GLU 15 HB3 0.01 0.11 -0.05 -0.04 1.99 2.01 2vyeA1 GLU 15 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 2vyeA1 GLU 15 HG3 0.01 0.03 0.04 -0.04 2.34 2.39 2vyeA1 ALA 16 H 0.02 -0.05 -0.72 -0.55 8.40 7.11 2vyeA1 ALA 16 HA 0.03 0.11 0.63 -0.75 4.34 4.35 2vyeA1 ALA 16 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 2vyeA1 GLU 17 H 0.01 1.06 0.32 -0.55 8.60 9.44 2vyeA1 GLU 17 HA -0.06 -0.02 0.39 -0.75 4.29 3.84 2vyeA1 GLU 17 HB2 0.11 -0.06 0.43 -0.04 2.09 2.53 2vyeA1 GLU 17 HB3 0.12 -0.10 0.12 -0.04 1.99 2.09 2vyeA1 GLU 17 HG2 -0.12 0.03 0.13 -0.04 2.34 2.34 2vyeA1 GLU 17 HG3 0.05 0.01 -0.07 -0.04 2.34 2.29 2vyeA1 GLN 18 H -0.03 0.36 -0.03 -0.55 8.47 8.22 2vyeA1 GLN 18 HA -0.23 -0.09 0.22 -0.75 4.36 3.51 2vyeA1 GLN 18 HB2 0.07 -0.01 0.03 -0.04 2.15 2.20 2vyeA1 GLN 18 HB3 0.14 -0.10 0.02 -0.04 2.02 2.04 2vyeA1 GLN 18 HG2 0.01 0.02 -0.28 -0.04 2.40 2.11 2vyeA1 GLN 18 HG3 -0.02 0.13 -0.27 -0.04 2.39 2.19 2vyeA1 GLN 18 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.81 2vyeA1 GLN 18 HE22 -0.03 0.13 -0.06 -0.04 7.69 7.69 2vyeA1 ALA 19 H -0.05 0.31 -0.93 -0.55 8.40 7.18 2vyeA1 ALA 19 HA -0.12 0.04 0.05 -0.75 4.34 3.55 2vyeA1 ALA 19 HB3 -0.28 0.05 0.16 -0.04 1.41 1.31 2vyeA1 VAL 20 H 0.00 0.78 -0.00 -0.55 8.24 8.47 2vyeA1 VAL 20 HA 0.08 -0.00 0.40 -0.75 4.13 3.85 2vyeA1 VAL 20 HB 0.24 0.03 0.16 -0.04 2.12 2.50 2vyeA1 VAL 20 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.99 2vyeA1 VAL 20 HG23 0.05 0.04 -0.10 -0.04 0.95 0.90 2vyeA1 LEU 21 H 0.06 0.26 -0.08 -0.55 8.37 8.06 2vyeA1 LEU 21 HA -0.12 0.00 0.30 -0.75 4.35 3.78 2vyeA1 LEU 21 HB2 -0.04 0.08 0.06 -0.04 1.64 1.70 2vyeA1 LEU 21 HB3 -0.20 -0.02 -0.09 -0.04 1.64 1.29 2vyeA1 LEU 21 HG -0.03 0.02 -0.02 -0.04 1.64 1.57 2vyeA1 LEU 21 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 2vyeA1 LEU 21 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.64 2vyeA1 GLY 22 H -0.04 0.45 -0.30 -0.55 8.43 8.00 2vyeA1 GLY 22 HA2 0.06 -0.14 -0.12 -0.51 4.01 3.30 2vyeA1 GLY 22 HA3 0.01 0.35 0.10 -0.51 4.01 3.96 2vyeA1 ALA 23 H -0.03 0.48 -0.47 -0.55 8.40 7.83 2vyeA1 ALA 23 HA 0.02 -0.05 0.42 -0.75 4.34 3.98 2vyeA1 ALA 23 HB3 0.05 0.03 0.16 -0.04 1.41 1.62 2vyeA1 VAL 24 H -0.09 0.60 -0.10 -0.55 8.24 8.10 2vyeA1 VAL 24 HA -0.02 0.01 0.38 -0.75 4.13 3.75 2vyeA1 VAL 24 HB -0.24 0.21 0.16 -0.04 2.12 2.21 2vyeA1 VAL 24 HG13 -0.20 -0.03 -0.27 -0.04 0.97 0.43 2vyeA1 VAL 24 HG23 -0.06 -0.06 -0.01 -0.04 0.95 0.78 2vyeA1 PHE 25 H -0.19 0.37 -0.16 -0.55 8.34 7.80 2vyeA1 PHE 25 HA 0.01 -0.04 0.41 -0.75 4.62 4.24 2vyeA1 PHE 25 HB2 0.02 0.17 0.03 -0.04 3.15 3.32 2vyeA1 PHE 25 HB3 0.01 -0.07 0.10 -0.04 3.06 3.06 2vyeA1 PHE 25 HD2 0.02 0.02 -0.14 -0.04 7.28 7.14 2vyeA1 PHE 25 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.22 2vyeA1 PHE 25 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 2vyeA1 LEU 26 H 0.08 0.34 -0.61 -0.55 8.37 7.63 2vyeA1 LEU 26 HA 0.08 0.10 0.76 -0.75 4.35 4.53 2vyeA1 LEU 26 HB2 0.05 0.05 0.17 -0.04 1.64 1.87 2vyeA1 LEU 26 HB3 0.05 -0.12 0.14 -0.04 1.64 1.66 2vyeA1 LEU 26 HG 0.06 0.26 0.03 -0.04 1.64 1.94 2vyeA1 LEU 26 HD13 0.03 -0.02 0.03 -0.04 0.93 0.94 2vyeA1 LEU 26 HD23 0.09 -0.03 -0.17 -0.04 0.89 0.74 2vyeA1 ASP 27 H 0.06 0.30 -0.31 -0.55 8.40 7.90 2vyeA1 ASP 27 HA 0.04 0.10 0.36 -0.75 4.63 4.38 2vyeA1 ASP 27 HB2 0.03 0.19 0.25 -0.04 2.71 3.14 2vyeA1 ASP 27 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.63 2vyeA1 PRO 28 HA 0.02 0.03 0.44 -0.51 4.44 4.41 2vyeA1 PRO 28 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 2vyeA1 PRO 28 HB3 0.02 0.12 0.25 -0.04 2.02 2.37 2vyeA1 PRO 28 HG2 0.02 -0.03 0.11 -0.04 2.03 2.09 2vyeA1 PRO 28 HG3 0.02 0.09 0.13 -0.04 2.03 2.23 2vyeA1 PRO 28 HD2 0.03 0.11 0.22 -0.04 3.68 3.99 2vyeA1 PRO 28 HD3 0.04 0.23 0.20 -0.04 3.65 4.09 2vyeA1 THR 29 H 0.02 0.15 -0.29 -0.55 8.28 7.61 2vyeA1 THR 29 HA 0.01 0.04 0.31 -0.75 4.39 4.00 2vyeA1 THR 29 HB 0.02 0.02 0.08 -0.04 4.32 4.39 2vyeA1 THR 29 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 2vyeA1 ALA 30 H 0.02 0.67 -0.41 -0.55 8.40 8.14 2vyeA1 ALA 30 HA 0.04 -0.02 0.36 -0.75 4.34 3.96 2vyeA1 ALA 30 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.33 2vyeA1 LEU 31 H -0.00 0.27 -0.03 -0.55 8.37 8.05 2vyeA1 LEU 31 HA 0.01 -0.05 0.24 -0.75 4.35 3.79 2vyeA1 LEU 31 HB2 -0.07 -0.04 0.12 -0.04 1.64 1.61 2vyeA1 LEU 31 HB3 -0.04 0.09 0.06 -0.04 1.64 1.71 2vyeA1 LEU 31 HG -0.12 -0.02 -0.06 -0.04 1.64 1.40 2vyeA1 LEU 31 HD13 -0.32 -0.03 -0.03 -0.04 0.93 0.52 2vyeA1 LEU 31 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 2vyeA1 THR 32 H 0.00 0.23 -0.32 -0.55 8.28 7.65 2vyeA1 THR 32 HA 0.00 0.03 0.32 -0.75 4.39 3.99 2vyeA1 THR 32 HB 0.01 0.08 0.15 -0.04 4.32 4.52 2vyeA1 THR 32 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 2vyeA1 LEU 33 H 0.01 0.38 -0.04 -0.55 8.37 8.19 2vyeA1 LEU 33 HA -0.01 0.01 0.35 -0.75 4.35 3.94 2vyeA1 LEU 33 HB2 0.02 0.08 0.13 -0.04 1.64 1.83 2vyeA1 LEU 33 HB3 -0.01 -0.09 0.00 -0.04 1.64 1.50 2vyeA1 LEU 33 HG 0.00 -0.02 0.12 -0.04 1.64 1.71 2vyeA1 LEU 33 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 2vyeA1 LEU 33 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2vyeA1 ALA 34 H 0.06 0.53 -0.16 -0.55 8.40 8.28 2vyeA1 ALA 34 HA 0.07 -0.05 0.36 -0.75 4.34 3.96 2vyeA1 ALA 34 HB3 0.24 -0.00 -0.00 -0.04 1.41 1.61 2vyeA1 SER 35 H 0.13 0.71 -0.01 -0.55 8.46 8.75 2vyeA1 SER 35 HA 0.32 -0.02 0.31 -0.75 4.49 4.34 2vyeA1 SER 35 HB2 0.09 -0.08 0.10 -0.04 3.95 4.01 2vyeA1 SER 35 HB3 0.05 0.12 0.05 -0.04 3.93 4.11 2vyeA1 GLU 36 H -0.02 0.33 -0.66 -0.55 8.60 7.71 2vyeA1 GLU 36 HA -0.29 -0.01 0.45 -0.75 4.29 3.68 2vyeA1 GLU 36 HB2 -0.08 0.53 0.30 -0.04 2.09 2.80 2vyeA1 GLU 36 HB3 -0.17 -0.08 0.02 -0.04 1.99 1.72 2vyeA1 GLU 36 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.21 2vyeA1 GLU 36 HG3 -0.05 -0.10 0.01 -0.04 2.34 2.16 2vyeA1 ARG 37 H -0.07 0.33 0.06 -0.55 8.46 8.22 2vyeA1 ARG 37 HA -0.09 0.17 0.82 -0.75 4.34 4.49 2vyeA1 ARG 37 HB2 -0.07 0.00 0.11 -0.04 1.90 1.90 2vyeA1 ARG 37 HB3 -0.07 -0.06 -0.07 -0.04 1.80 1.56 2vyeA1 ARG 37 HG2 -0.09 -0.12 -0.05 -0.04 1.67 1.37 2vyeA1 ARG 37 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 2vyeA1 ARG 37 HD2 -0.06 0.20 -0.03 -0.04 3.22 3.29 2vyeA1 ARG 37 HD3 -0.09 -0.02 -0.09 -0.04 3.22 2.98 2vyeA1 LEU 38 H -0.03 0.41 0.06 -0.55 8.37 8.27 2vyeA1 LEU 38 HA -0.07 0.25 0.99 -0.75 4.35 4.77 2vyeA1 LEU 38 HB2 -0.27 -0.06 -0.14 -0.04 1.64 1.13 2vyeA1 LEU 38 HB3 -0.24 -0.02 0.01 -0.04 1.64 1.35 2vyeA1 LEU 38 HG -0.08 0.13 0.02 -0.04 1.64 1.68 2vyeA1 LEU 38 HD13 -0.36 -0.04 -0.09 -0.04 0.93 0.40 2vyeA1 LEU 38 HD23 -0.16 -0.03 -0.29 -0.04 0.89 0.37 2vyeA1 ILE 39 H -0.10 0.25 0.17 -0.55 8.25 8.02 2vyeA1 ILE 39 HA 0.03 0.22 0.57 -0.75 4.18 4.24 2vyeA1 ILE 39 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 2vyeA1 ILE 39 HG12 -0.01 0.06 -0.01 -0.04 1.49 1.50 2vyeA1 ILE 39 HG13 -0.00 -0.29 -0.15 -0.04 1.21 0.73 2vyeA1 ILE 39 HG23 0.05 0.05 -0.18 -0.04 0.93 0.81 2vyeA1 ILE 39 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 2vyeA1 PRO 40 HA -0.08 0.02 0.39 -0.51 4.44 4.27 2vyeA1 PRO 40 HB2 -0.04 0.04 0.03 -0.04 2.28 2.27 2vyeA1 PRO 40 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 2vyeA1 PRO 40 HG2 0.01 0.09 0.04 -0.04 2.03 2.12 2vyeA1 PRO 40 HG3 0.58 -0.00 -0.05 -0.04 2.03 2.52 2vyeA1 PRO 40 HD2 0.03 0.15 0.14 -0.04 3.68 3.96 2vyeA1 PRO 40 HD3 0.24 0.22 0.16 -0.04 3.65 4.23 2vyeA1 GLU 41 H 0.01 0.09 -0.45 -0.55 8.60 7.70 2vyeA1 GLU 41 HA 0.05 0.10 0.44 -0.75 4.29 4.12 2vyeA1 GLU 41 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 2vyeA1 GLU 41 HB3 0.02 0.04 0.11 -0.04 1.99 2.12 2vyeA1 GLU 41 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2vyeA1 GLU 41 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2vyeA1 ASP 42 H 0.06 0.82 -0.14 -0.55 8.40 8.60 2vyeA1 ASP 42 HA 0.00 0.12 0.58 -0.75 4.63 4.58 2vyeA1 ASP 42 HB2 -0.08 0.02 0.16 -0.04 2.71 2.77 2vyeA1 ASP 42 HB3 -0.18 -0.02 -0.07 -0.04 2.70 2.39 2vyeA1 PHE 43 H 0.39 0.15 -0.17 -0.55 8.34 8.15 2vyeA1 PHE 43 HA 0.03 -0.02 0.40 -0.75 4.62 4.27 2vyeA1 PHE 43 HB2 0.03 0.19 -0.12 -0.04 3.15 3.21 2vyeA1 PHE 43 HB3 0.13 -0.16 -0.11 -0.04 3.06 2.87 2vyeA1 PHE 43 HD2 -0.14 -0.05 -0.08 -0.04 7.28 6.97 2vyeA1 PHE 43 HE2 -0.61 -0.02 -0.13 -0.04 7.38 6.58 2vyeA1 PHE 43 HZ -0.08 -0.00 -0.11 -0.04 7.32 7.09 2vyeA1 TYR 44 H 0.30 -0.08 0.12 -0.55 8.29 8.08 2vyeA1 TYR 44 HA 0.06 0.33 0.67 -0.75 4.56 4.87 2vyeA1 TYR 44 HB2 0.03 0.14 0.08 -0.04 3.06 3.28 2vyeA1 TYR 44 HB3 0.08 -0.24 0.13 -0.04 2.98 2.92 2vyeA1 TYR 44 HD2 0.04 -0.02 -0.02 -0.04 7.15 7.10 2vyeA1 TYR 44 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 2vyeA1 ARG 45 H 0.27 -0.03 0.06 -0.55 8.46 8.21 2vyeA1 ARG 45 HA -0.19 0.13 0.51 -0.75 4.34 4.03 2vyeA1 ARG 45 HB2 0.04 0.06 0.12 -0.04 1.90 2.08 2vyeA1 ARG 45 HB3 -0.15 -0.08 0.13 -0.04 1.80 1.66 2vyeA1 ARG 45 HG2 -0.29 -0.24 -0.11 -0.04 1.67 0.99 2vyeA1 ARG 45 HG3 -0.13 0.08 0.07 -0.04 1.67 1.65 2vyeA1 ARG 45 HD2 -0.31 -0.01 0.01 -0.04 3.22 2.86 2vyeA1 ARG 45 HD3 -0.07 0.08 0.01 -0.04 3.22 3.19 2vyeA1 ALA 46 H -0.15 0.22 0.21 -0.55 8.40 8.13 2vyeA1 ALA 46 HA -0.05 0.17 0.33 -0.75 4.34 4.04 2vyeA1 ALA 46 HB3 -0.08 0.02 0.10 -0.04 1.41 1.41 2vyeA1 ALA 47 H -0.15 0.11 -0.18 -0.55 8.40 7.63 2vyeA1 ALA 47 HA -0.13 0.06 0.34 -0.75 4.34 3.85 2vyeA1 ALA 47 HB3 -0.33 0.03 0.03 -0.04 1.41 1.09 2vyeA1 HIS 48 H -0.27 0.09 -0.32 -0.55 8.41 7.36 2vyeA1 HIS 48 HA -0.08 -0.02 0.28 -0.75 4.63 4.06 2vyeA1 HIS 48 HB2 0.16 0.15 0.01 -0.04 3.26 3.54 2vyeA1 HIS 48 HB3 0.05 -0.01 -0.01 -0.04 3.20 3.18 2vyeA1 HIS 48 HD2 0.09 0.03 -0.11 -0.04 6.97 6.94 2vyeA1 HIS 48 HE1 0.19 -0.04 0.04 -0.04 7.75 7.90 2vyeA1 GLN 49 H 0.02 0.41 -0.48 -0.55 8.47 7.88 2vyeA1 GLN 49 HA -0.03 0.11 0.42 -0.75 4.36 4.10 2vyeA1 GLN 49 HB2 0.01 0.14 0.22 -0.04 2.15 2.48 2vyeA1 GLN 49 HB3 0.03 -0.08 -0.06 -0.04 2.02 1.87 2vyeA1 GLN 49 HG2 0.08 0.27 -0.05 -0.04 2.40 2.66 2vyeA1 GLN 49 HG3 0.04 -0.00 -0.26 -0.04 2.39 2.12 2vyeA1 GLN 49 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.87 2vyeA1 GLN 49 HE22 0.05 0.14 -0.02 -0.04 7.69 7.82 2vyeA1 LYS 50 H -0.00 0.44 0.04 -0.55 8.42 8.35 2vyeA1 LYS 50 HA 0.09 0.03 0.35 -0.75 4.32 4.04 2vyeA1 LYS 50 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 2vyeA1 LYS 50 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 2vyeA1 LYS 50 HG2 -0.02 0.00 -0.00 -0.04 1.46 1.40 2vyeA1 LYS 50 HG3 0.03 0.00 0.02 -0.04 1.46 1.48 2vyeA1 LYS 50 HD2 0.00 0.03 0.02 -0.04 1.69 1.69 2vyeA1 LYS 50 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.52 2vyeA1 LYS 50 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2vyeA1 LYS 50 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2vyeA1 ILE 51 H -0.02 0.58 -0.19 -0.55 8.25 8.07 2vyeA1 ILE 51 HA -0.01 -0.02 0.27 -0.75 4.18 3.66 2vyeA1 ILE 51 HB 0.00 0.06 0.01 -0.04 1.89 1.92 2vyeA1 ILE 51 HG12 -0.01 -0.07 -0.06 -0.04 1.49 1.31 2vyeA1 ILE 51 HG13 -0.06 0.11 0.01 -0.04 1.21 1.23 2vyeA1 ILE 51 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2vyeA1 ILE 51 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.62 2vyeA1 PHE 52 H -0.03 0.58 -0.29 -0.55 8.34 8.05 2vyeA1 PHE 52 HA -0.19 -0.01 0.53 -0.75 4.62 4.20 2vyeA1 PHE 52 HB2 -0.86 0.05 0.11 -0.04 3.15 2.41 2vyeA1 PHE 52 HB3 -0.31 0.09 0.17 -0.04 3.06 2.97 2vyeA1 PHE 52 HD2 -0.13 -0.01 -0.15 -0.04 7.28 6.96 2vyeA1 PHE 52 HE2 0.09 0.04 -0.12 -0.04 7.38 7.35 2vyeA1 PHE 52 HZ 0.07 0.08 -0.24 -0.04 7.32 7.20 2vyeA1 HIS 53 H 0.18 0.69 0.05 -0.55 8.41 8.78 2vyeA1 HIS 53 HA 0.08 -0.02 0.31 -0.75 4.63 4.26 2vyeA1 HIS 53 HB2 0.04 0.03 0.08 -0.04 3.26 3.38 2vyeA1 HIS 53 HB3 0.00 0.09 0.16 -0.04 3.20 3.41 2vyeA1 HIS 53 HD2 0.01 -0.02 -0.05 -0.04 6.97 6.87 2vyeA1 HIS 53 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2vyeA1 ALA 54 H 0.03 0.95 -0.11 -0.55 8.40 8.72 2vyeA1 ALA 54 HA -0.11 0.01 0.33 -0.75 4.34 3.82 2vyeA1 ALA 54 HB3 -0.04 -0.02 0.02 -0.04 1.41 1.34 2vyeA1 MET 55 H -0.10 0.50 -0.18 -0.55 8.47 8.15 2vyeA1 MET 55 HA -0.08 -0.09 0.31 -0.75 4.52 3.91 2vyeA1 MET 55 HB2 -0.41 0.10 0.29 -0.04 2.15 2.10 2vyeA1 MET 55 HB3 -0.25 -0.07 0.05 -0.04 2.03 1.72 2vyeA1 MET 55 HG2 -0.06 -0.13 0.03 -0.04 2.63 2.44 2vyeA1 MET 55 HG3 -0.10 0.36 0.20 -0.04 2.56 2.98 2vyeA1 MET 55 HE3 -0.59 -0.04 -0.08 -0.04 2.10 1.34 2vyeA1 LEU 56 H -0.44 0.47 0.04 -0.55 8.37 7.89 2vyeA1 LEU 56 HA -0.16 -0.05 0.24 -0.75 4.35 3.63 2vyeA1 LEU 56 HB2 -0.41 -0.02 0.10 -0.04 1.64 1.27 2vyeA1 LEU 56 HB3 -0.04 0.06 0.02 -0.04 1.64 1.64 2vyeA1 LEU 56 HG -0.02 -0.01 0.02 -0.04 1.64 1.60 2vyeA1 LEU 56 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.78 2vyeA1 LEU 56 HD23 0.10 0.01 0.01 -0.04 0.89 0.97 2vyeA1 ARG 57 H -0.02 0.49 -0.60 -0.55 8.46 7.77 2vyeA1 ARG 57 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 2vyeA1 ARG 57 HB2 -0.04 0.31 0.31 -0.04 1.90 2.44 2vyeA1 ARG 57 HB3 -0.04 -0.12 -0.01 -0.04 1.80 1.60 2vyeA1 ARG 57 HG2 0.10 -0.06 0.04 -0.04 1.67 1.71 2vyeA1 ARG 57 HG3 -0.03 0.04 -0.02 -0.04 1.67 1.62 2vyeA1 ARG 57 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 2vyeA1 ARG 57 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 2vyeA1 VAL 58 H -0.04 0.59 0.14 -0.55 8.24 8.38 2vyeA1 VAL 58 HA -0.02 -0.02 0.55 -0.75 4.13 3.89 2vyeA1 VAL 58 HB -0.02 0.06 0.06 -0.04 2.12 2.17 2vyeA1 VAL 58 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.74 2vyeA1 VAL 58 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 2vyeA1 ALA 59 H -0.04 0.45 -0.20 -0.55 8.40 8.06 2vyeA1 ALA 59 HA -0.02 0.25 0.26 -0.75 4.34 4.08 2vyeA1 ALA 59 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.29 2vyeA1 ASP 60 H -0.01 0.36 -0.46 -0.55 8.40 7.75 2vyeA1 ASP 60 HA 0.00 0.02 0.46 -0.75 4.63 4.36 2vyeA1 ASP 60 HB2 0.00 0.26 0.23 -0.04 2.71 3.16 2vyeA1 ASP 60 HB3 0.01 -0.07 -0.01 -0.04 2.70 2.59 2vyeA1 LYS 61 H -0.01 0.37 -0.04 -0.55 8.42 8.19 2vyeA1 LYS 61 HA -0.00 0.03 0.32 -0.75 4.32 3.91 2vyeA1 LYS 61 HB2 -0.01 0.06 0.19 -0.04 1.87 2.07 2vyeA1 LYS 61 HB3 -0.01 -0.08 0.20 -0.04 1.79 1.87 2vyeA1 LYS 61 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.45 2vyeA1 LYS 61 HG3 -0.01 0.21 0.13 -0.04 1.46 1.75 2vyeA1 LYS 61 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.66 2vyeA1 LYS 61 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.64 2vyeA1 LYS 61 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.90 2vyeA1 LYS 61 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2vyeA1 GLY 62 H -0.00 0.33 -1.24 -0.55 8.43 6.97 2vyeA1 GLY 62 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 2vyeA1 GLY 62 HA3 -0.00 0.06 0.71 -0.51 4.01 4.27 2vyeA1 GLU 63 H -0.00 0.07 -0.73 -0.55 8.60 7.39 2vyeA1 GLU 63 HA -0.00 -0.01 0.35 -0.75 4.29 3.87 2vyeA1 GLU 63 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2vyeA1 GLU 63 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 2vyeA1 GLU 63 HG2 -0.00 -0.11 -0.05 -0.04 2.34 2.14 2vyeA1 GLU 63 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 2vyeA1 PRO 64 HA 0.00 0.05 0.39 -0.51 4.44 4.37 2vyeA1 PRO 64 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 2vyeA1 PRO 64 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2vyeA1 PRO 64 HG2 0.00 -0.08 -0.04 -0.04 2.03 1.87 2vyeA1 PRO 64 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 2vyeA1 PRO 64 HD2 -0.00 -0.02 0.21 -0.04 3.68 3.83 2vyeA1 PRO 64 HD3 0.00 0.24 0.23 -0.04 3.65 4.08 2vyeA1 VAL 65 H 0.01 0.10 0.15 -0.55 8.24 7.95 2vyeA1 VAL 65 HA 0.02 0.11 0.58 -0.75 4.13 4.09 2vyeA1 VAL 65 HB 0.02 -0.03 0.13 -0.04 2.12 2.19 2vyeA1 VAL 65 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2vyeA1 VAL 65 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 2vyeA1 ASP 66 H 0.09 0.26 0.18 -0.55 8.40 8.38 2vyeA1 ASP 66 HA 0.14 0.17 0.39 -0.75 4.63 4.57 2vyeA1 ASP 66 HB2 0.01 -0.05 0.10 -0.04 2.71 2.72 2vyeA1 ASP 66 HB3 0.03 0.26 -0.26 -0.04 2.70 2.69 2vyeA1 LEU 67 H -0.09 0.26 0.12 -0.55 8.37 8.12 2vyeA1 LEU 67 HA -0.57 0.06 0.32 -0.75 4.35 3.40 2vyeA1 LEU 67 HB2 -0.41 0.13 0.14 -0.04 1.64 1.47 2vyeA1 LEU 67 HB3 -0.17 -0.07 0.18 -0.04 1.64 1.53 2vyeA1 LEU 67 HG -0.42 -0.01 -0.05 -0.04 1.64 1.12 2vyeA1 LEU 67 HD13 -0.16 0.03 -0.02 -0.04 0.93 0.74 2vyeA1 LEU 67 HD23 -0.13 -0.03 -0.32 -0.04 0.89 0.37 2vyeA1 VAL 68 H -0.08 0.16 -0.01 -0.55 8.24 7.76 2vyeA1 VAL 68 HA -0.06 0.03 0.37 -0.75 4.13 3.73 2vyeA1 VAL 68 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 2vyeA1 VAL 68 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 2vyeA1 VAL 68 HG23 -0.04 0.02 0.06 -0.04 0.95 0.94 2vyeA1 THR 69 H -0.01 0.16 -0.18 -0.55 8.28 7.69 2vyeA1 THR 69 HA -0.01 0.04 0.30 -0.75 4.39 3.96 2vyeA1 THR 69 HB -0.00 0.03 -0.04 -0.04 4.32 4.27 2vyeA1 THR 69 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 2vyeA1 VAL 70 H 0.03 0.44 -0.17 -0.55 8.24 7.99 2vyeA1 VAL 70 HA 0.00 0.07 0.51 -0.75 4.13 3.96 2vyeA1 VAL 70 HB 0.09 0.04 0.05 -0.04 2.12 2.26 2vyeA1 VAL 70 HG13 0.15 0.06 0.05 -0.04 0.97 1.19 2vyeA1 VAL 70 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.83 2vyeA1 THR 71 H -0.01 0.60 -0.02 -0.55 8.28 8.30 2vyeA1 THR 71 HA -0.01 -0.07 0.33 -0.75 4.39 3.89 2vyeA1 THR 71 HB -0.03 0.13 0.07 -0.04 4.32 4.45 2vyeA1 THR 71 HG23 -0.03 -0.05 0.02 -0.04 1.22 1.12 2vyeA1 ALA 72 H -0.02 0.45 -0.47 -0.55 8.40 7.81 2vyeA1 ALA 72 HA -0.02 -0.03 0.37 -0.75 4.34 3.90 2vyeA1 ALA 72 HB3 -0.02 0.13 0.10 -0.04 1.41 1.57 2vyeA1 GLU 73 H -0.02 0.70 0.21 -0.55 8.60 8.94 2vyeA1 GLU 73 HA -0.03 0.03 0.36 -0.75 4.29 3.89 2vyeA1 GLU 73 HB2 -0.03 0.07 0.16 -0.04 2.09 2.25 2vyeA1 GLU 73 HB3 -0.03 -0.04 0.16 -0.04 1.99 2.04 2vyeA1 GLU 73 HG2 -0.07 0.08 0.05 -0.04 2.34 2.35 2vyeA1 GLU 73 HG3 -0.08 -0.04 -0.15 -0.04 2.34 2.03 2vyeA1 LEU 74 H -0.02 0.98 -0.22 -0.55 8.37 8.56 2vyeA1 LEU 74 HA -0.04 0.00 0.28 -0.75 4.35 3.84 2vyeA1 LEU 74 HB2 -0.01 0.35 0.05 -0.04 1.64 1.99 2vyeA1 LEU 74 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 2vyeA1 LEU 74 HG -0.03 -0.09 -0.19 -0.04 1.64 1.29 2vyeA1 LEU 74 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 2vyeA1 LEU 74 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 2vyeA1 ALA 75 H -0.02 0.82 0.05 -0.55 8.40 8.70 2vyeA1 ALA 75 HA -0.02 -0.26 0.51 -0.75 4.34 3.82 2vyeA1 ALA 75 HB3 -0.02 0.02 0.16 -0.04 1.41 1.54 2vyeA1 ALA 76 H -0.03 0.84 -0.07 -0.55 8.40 8.60 2vyeA1 ALA 76 HA -0.02 -0.05 0.34 -0.75 4.34 3.86 2vyeA1 ALA 76 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 2vyeA1 LEU 77 H -0.04 0.36 -0.39 -0.55 8.37 7.76 2vyeA1 LEU 77 HA -0.04 0.09 0.59 -0.75 4.35 4.23 2vyeA1 LEU 77 HB2 -0.06 0.14 0.13 -0.04 1.64 1.81 2vyeA1 LEU 77 HB3 -0.05 -0.11 -0.04 -0.04 1.64 1.40 2vyeA1 LEU 77 HG -0.09 -0.07 -0.02 -0.04 1.64 1.42 2vyeA1 LEU 77 HD13 -0.04 -0.00 0.04 -0.04 0.93 0.89 2vyeA1 LEU 77 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 2vyeA1 GLU 78 H -0.03 0.55 -0.05 -0.55 8.60 8.53 2vyeA1 GLU 78 HA -0.02 0.00 0.35 -0.75 4.29 3.87 2vyeA1 GLU 78 HB2 -0.02 0.40 0.46 -0.04 2.09 2.88 2vyeA1 GLU 78 HB3 -0.02 -0.11 0.28 -0.04 1.99 2.10 2vyeA1 GLU 78 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2vyeA1 GLU 78 HG3 -0.02 0.11 -0.19 -0.04 2.34 2.20 2vyeA1 GLN 79 H -0.03 0.43 0.13 -0.55 8.47 8.45 2vyeA1 GLN 79 HA -0.03 0.24 0.91 -0.75 4.36 4.73 2vyeA1 GLN 79 HB2 -0.04 0.06 0.02 -0.04 2.15 2.15 2vyeA1 GLN 79 HB3 -0.04 -0.09 0.06 -0.04 2.02 1.91 2vyeA1 GLN 79 HG2 -0.03 0.09 -0.28 -0.04 2.40 2.13 2vyeA1 GLN 79 HG3 -0.04 0.02 -0.27 -0.04 2.39 2.06 2vyeA1 GLN 79 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2vyeA1 GLN 79 HE22 -0.02 0.05 -0.06 -0.04 7.69 7.62 2vyeA1 LEU 80 H -0.03 0.21 -0.10 -0.55 8.37 7.91 2vyeA1 LEU 80 HA -0.03 0.09 0.31 -0.75 4.35 3.96 2vyeA1 LEU 80 HB2 -0.02 0.07 0.13 -0.04 1.64 1.77 2vyeA1 LEU 80 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.58 2vyeA1 LEU 80 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 2vyeA1 LEU 80 HD13 -0.02 0.01 0.04 -0.04 0.93 0.91 2vyeA1 LEU 80 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.70 2vyeA1 GLU 81 H -0.02 0.20 -0.04 -0.55 8.60 8.20 2vyeA1 GLU 81 HA -0.01 -0.00 0.27 -0.75 4.29 3.79 2vyeA1 GLU 81 HB2 -0.01 0.05 -0.01 -0.04 2.09 2.07 2vyeA1 GLU 81 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 2vyeA1 GLU 81 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2vyeA1 GLU 81 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2vyeA1 GLU 82 H -0.03 -0.07 -1.47 -0.55 8.60 6.48 2vyeA1 GLU 82 HA -0.03 0.10 0.53 -0.75 4.29 4.13 2vyeA1 GLU 82 HB2 -0.03 0.02 0.03 -0.04 2.09 2.07 2vyeA1 GLU 82 HB3 -0.04 0.37 0.25 -0.04 1.99 2.53 2vyeA1 GLU 82 HG2 -0.05 -0.06 -0.14 -0.04 2.34 2.04 2vyeA1 GLU 82 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.24 2vyeA1 VAL 83 H -0.07 0.56 0.21 -0.55 8.24 8.40 2vyeA1 VAL 83 HA -0.16 0.04 0.42 -0.75 4.13 3.68 2vyeA1 VAL 83 HB -0.26 -0.07 0.15 -0.04 2.12 1.90 2vyeA1 VAL 83 HG13 -0.09 0.01 0.08 -0.04 0.97 0.93 2vyeA1 VAL 83 HG23 -0.10 0.01 -0.09 -0.04 0.95 0.73 2vyeA1 GLY 84 H -0.06 0.37 -1.04 -0.55 8.43 7.16 2vyeA1 GLY 84 HA2 0.01 0.05 0.23 -0.51 4.01 3.80 2vyeA1 GLY 84 HA3 0.02 0.04 0.43 -0.51 4.01 3.98 2vyeA1 GLY 85 H -0.03 0.48 -0.32 -0.55 8.43 8.02 2vyeA1 GLY 85 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2vyeA1 GLY 85 HA3 0.02 0.04 0.20 -0.51 4.01 3.77 2vyeA1 VAL 86 H 0.00 0.19 0.12 -0.55 8.24 8.01 2vyeA1 VAL 86 HA 0.01 0.08 0.36 -0.75 4.13 3.83 2vyeA1 VAL 86 HB -0.04 0.04 0.04 -0.04 2.12 2.12 2vyeA1 VAL 86 HG13 -0.02 0.01 0.06 -0.04 0.97 0.99 2vyeA1 VAL 86 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2vyeA1 SER 87 H 0.03 0.09 -0.21 -0.55 8.46 7.83 2vyeA1 SER 87 HA 0.03 0.05 0.31 -0.75 4.49 4.13 2vyeA1 SER 87 HB2 0.07 0.20 0.01 -0.04 3.95 4.19 2vyeA1 SER 87 HB3 0.04 0.04 0.04 -0.04 3.93 4.00 2vyeA1 TYR 88 H 0.18 0.55 -0.47 -0.55 8.29 8.00 2vyeA1 TYR 88 HA 0.05 0.02 0.52 -0.75 4.56 4.40 2vyeA1 TYR 88 HB2 0.03 0.09 0.10 -0.04 3.06 3.24 2vyeA1 TYR 88 HB3 0.05 0.19 -0.00 -0.04 2.98 3.18 2vyeA1 TYR 88 HD2 0.07 -0.02 -0.16 -0.04 7.15 7.00 2vyeA1 TYR 88 HE2 0.15 -0.04 -0.05 -0.04 6.85 6.87 2vyeA1 LEU 89 H 0.16 0.24 -0.08 -0.55 8.37 8.15 2vyeA1 LEU 89 HA 0.39 0.00 0.39 -0.75 4.35 4.37 2vyeA1 LEU 89 HB2 -0.01 0.01 0.19 -0.04 1.64 1.79 2vyeA1 LEU 89 HB3 -0.13 -0.04 0.02 -0.04 1.64 1.45 2vyeA1 LEU 89 HG 0.13 0.09 -0.07 -0.04 1.64 1.76 2vyeA1 LEU 89 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.77 2vyeA1 LEU 89 HD23 0.42 -0.00 -0.08 -0.04 0.89 1.19 2vyeA1 SER 90 H 0.06 0.84 -0.18 -0.55 8.46 8.63 2vyeA1 SER 90 HA -0.02 0.00 0.32 -0.75 4.49 4.04 2vyeA1 SER 90 HB2 0.02 0.17 0.15 -0.04 3.95 4.25 2vyeA1 SER 90 HB3 0.00 -0.02 0.02 -0.04 3.93 3.90 2vyeA1 GLU 91 H 0.05 0.44 -0.14 -0.55 8.60 8.40 2vyeA1 GLU 91 HA -0.00 -0.00 0.27 -0.75 4.29 3.81 2vyeA1 GLU 91 HB2 -0.09 0.14 0.24 -0.04 2.09 2.34 2vyeA1 GLU 91 HB3 -0.13 -0.06 0.01 -0.04 1.99 1.77 2vyeA1 GLU 91 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.29 2vyeA1 GLU 91 HG3 -0.00 0.31 0.18 -0.04 2.34 2.79 2vyeA1 LEU 92 H 0.17 0.90 -0.17 -0.55 8.37 8.72 2vyeA1 LEU 92 HA 0.11 -0.03 0.42 -0.75 4.35 4.10 2vyeA1 LEU 92 HB2 0.39 0.04 0.26 -0.04 1.64 2.29 2vyeA1 LEU 92 HB3 0.29 -0.09 -0.07 -0.04 1.64 1.72 2vyeA1 LEU 92 HG 0.34 0.04 0.03 -0.04 1.64 2.01 2vyeA1 LEU 92 HD13 0.47 -0.04 -0.21 -0.04 0.93 1.11 2vyeA1 LEU 92 HD23 0.15 -0.02 0.04 -0.04 0.89 1.01 2vyeA1 ALA 93 H 0.26 0.77 0.01 -0.55 8.40 8.90 2vyeA1 ALA 93 HA 0.21 -0.04 0.38 -0.75 4.34 4.14 2vyeA1 ALA 93 HB3 0.11 0.01 0.11 -0.04 1.41 1.60 2vyeA1 ASP 94 H 0.06 0.26 -0.84 -0.55 8.40 7.32 2vyeA1 ASP 94 HA 0.02 0.06 0.58 -0.75 4.63 4.53 2vyeA1 ASP 94 HB2 0.01 -0.07 0.02 -0.04 2.71 2.63 2vyeA1 ASP 94 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73 2vyeA1 SER 95 H 0.01 0.49 0.19 -0.55 8.46 8.60 2vyeA1 SER 95 HA -0.03 -0.00 0.17 -0.75 4.49 3.87 2vyeA1 SER 95 HB2 -0.01 0.07 0.07 -0.04 3.95 4.05 2vyeA1 SER 95 HB3 -0.04 -0.06 -0.32 -0.04 3.93 3.46 2vyeA1 VAL 96 H -0.04 0.25 -0.46 -0.55 8.24 7.45 2vyeA1 VAL 96 HA -0.22 0.13 0.83 -0.75 4.13 4.11 2vyeA1 VAL 96 HB -0.12 0.20 -0.01 -0.04 2.12 2.14 2vyeA1 VAL 96 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.73 2vyeA1 VAL 96 HG23 -0.21 -0.09 -0.16 -0.04 0.95 0.45 2vyeA1 PRO 97 HA -0.03 0.14 0.57 -0.51 4.44 4.61 2vyeA1 PRO 97 HB2 0.08 -0.03 0.04 -0.04 2.28 2.34 2vyeA1 PRO 97 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2vyeA1 PRO 97 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.96 2vyeA1 PRO 97 HG3 -0.08 0.09 0.01 -0.04 2.03 2.01 2vyeA1 PRO 97 HD2 -0.69 0.00 0.17 -0.04 3.68 3.11 2vyeA1 PRO 97 HD3 -0.36 0.28 0.27 -0.04 3.65 3.80 2vyeA1 THR 98 H 0.01 0.14 -0.09 -0.55 8.28 7.79 2vyeA1 THR 98 HA 0.04 0.14 0.35 -0.75 4.39 4.15 2vyeA1 THR 98 HB 0.04 0.25 0.13 -0.04 4.32 4.70 2vyeA1 THR 98 HG23 0.10 -0.04 -0.18 -0.04 1.22 1.06 2vyeA1 ALA 99 H 0.05 0.29 0.08 -0.55 8.40 8.28 2vyeA1 ALA 99 HA 0.14 0.04 0.34 -0.75 4.34 4.11 2vyeA1 ALA 99 HB3 0.06 0.05 0.11 -0.04 1.41 1.59 2vyeA1 ALA 100 H 0.08 0.13 -0.29 -0.55 8.40 7.76 2vyeA1 ALA 100 HA 0.07 0.05 0.30 -0.75 4.34 4.00 2vyeA1 ALA 100 HB3 0.05 0.03 0.05 -0.04 1.41 1.49 2vyeA1 ASN 101 H 0.20 0.43 -0.69 -0.55 8.53 7.92 2vyeA1 ASN 101 HA 0.13 0.18 0.95 -0.75 4.76 5.27 2vyeA1 ASN 101 HB2 0.01 0.05 0.00 -0.04 2.88 2.91 2vyeA1 ASN 101 HB3 -0.32 -0.09 0.15 -0.04 2.79 2.49 2vyeA1 ASN 101 HD21 -0.04 0.03 -0.16 -0.04 7.03 6.82 2vyeA1 ASN 101 HD22 -0.01 0.17 -0.30 -0.04 7.74 7.56 2vyeA1 VAL 102 H 0.18 1.29 0.22 -0.55 8.24 9.38 2vyeA1 VAL 102 HA 0.66 -0.02 0.29 -0.75 4.13 4.31 2vyeA1 VAL 102 HB 0.17 0.04 0.23 -0.04 2.12 2.53 2vyeA1 VAL 102 HG13 0.07 0.02 -0.05 -0.04 0.97 0.96 2vyeA1 VAL 102 HG23 0.14 -0.02 -0.03 -0.04 0.95 1.01 2vyeA1 GLU 103 H 0.01 0.12 -0.52 -0.55 8.60 7.67 2vyeA1 GLU 103 HA -0.09 0.07 0.32 -0.75 4.29 3.84 2vyeA1 GLU 103 HB2 -0.37 -0.05 0.10 -0.04 2.09 1.73 2vyeA1 GLU 103 HB3 -0.35 0.03 0.00 -0.04 1.99 1.63 2vyeA1 GLU 103 HG2 -0.08 0.01 -0.02 -0.04 2.34 2.22 2vyeA1 GLU 103 HG3 -0.05 0.01 -0.00 -0.04 2.34 2.26 2vyeA1 TYR 104 H -0.35 0.16 -0.02 -0.55 8.29 7.52 2vyeA1 TYR 104 HA -0.15 -0.02 0.30 -0.75 4.56 3.94 2vyeA1 TYR 104 HB2 -0.60 0.08 0.14 -0.04 3.06 2.63 2vyeA1 TYR 104 HB3 -0.22 -0.02 0.04 -0.04 2.98 2.73 2vyeA1 TYR 104 HD2 -0.19 0.08 0.11 -0.04 7.15 7.11 2vyeA1 TYR 104 HE2 -0.08 0.04 0.05 -0.04 6.85 6.82 2vyeA1 TYR 105 H -0.78 0.32 -0.24 -0.55 8.29 7.04 2vyeA1 TYR 105 HA 0.02 -0.05 0.30 -0.75 4.56 4.08 2vyeA1 TYR 105 HB2 0.02 0.11 0.07 -0.04 3.06 3.22 2vyeA1 TYR 105 HB3 0.01 0.01 -0.02 -0.04 2.98 2.95 2vyeA1 TYR 105 HD2 0.04 -0.04 -0.04 -0.04 7.15 7.07 2vyeA1 TYR 105 HE2 0.03 -0.01 -0.19 -0.04 6.85 6.64 2vyeA1 ALA 106 H 0.07 0.64 -0.06 -0.55 8.40 8.50 2vyeA1 ALA 106 HA -0.07 -0.08 0.30 -0.75 4.34 3.74 2vyeA1 ALA 106 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 2vyeA1 ARG 107 H -0.09 0.58 -0.12 -0.55 8.46 8.27 2vyeA1 ARG 107 HA -0.09 0.02 0.34 -0.75 4.34 3.85 2vyeA1 ARG 107 HB2 -0.11 0.14 0.19 -0.04 1.90 2.07 2vyeA1 ARG 107 HB3 -0.08 -0.06 -0.02 -0.04 1.80 1.60 2vyeA1 ARG 107 HG2 -0.11 0.02 0.01 -0.04 1.67 1.54 2vyeA1 ARG 107 HG3 -0.20 0.01 -0.11 -0.04 1.67 1.32 2vyeA1 ARG 107 HD2 -0.20 -0.03 -0.03 -0.04 3.22 2.91 2vyeA1 ARG 107 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2vyeA1 ILE 108 H -0.03 0.77 0.00 -0.55 8.25 8.45 2vyeA1 ILE 108 HA -0.03 -0.07 0.32 -0.75 4.18 3.65 2vyeA1 ILE 108 HB 0.03 0.11 0.08 -0.04 1.89 2.07 2vyeA1 ILE 108 HG12 0.01 -0.08 0.03 -0.04 1.49 1.41 2vyeA1 ILE 108 HG13 0.02 0.48 0.00 -0.04 1.21 1.67 2vyeA1 ILE 108 HG23 0.00 -0.03 0.02 -0.04 0.93 0.88 2vyeA1 ILE 108 HD13 0.07 -0.03 -0.08 -0.04 0.88 0.79 2vyeA1 VAL 109 H -0.08 0.51 -0.51 -0.55 8.24 7.61 2vyeA1 VAL 109 HA -0.13 -0.12 0.37 -0.75 4.13 3.50 2vyeA1 VAL 109 HB -0.26 0.35 0.17 -0.04 2.12 2.34 2vyeA1 VAL 109 HG13 -0.61 -0.05 -0.22 -0.04 0.97 0.05 2vyeA1 VAL 109 HG23 -0.18 0.04 -0.08 -0.04 0.95 0.68 2vyeA1 GLU 110 H -0.12 0.66 0.07 -0.55 8.60 8.67 2vyeA1 GLU 110 HA -0.12 0.01 0.45 -0.75 4.29 3.88 2vyeA1 GLU 110 HB2 -0.10 -0.01 0.04 -0.04 2.09 1.99 2vyeA1 GLU 110 HB3 -0.08 0.11 0.27 -0.04 1.99 2.26 2vyeA1 GLU 110 HG2 -0.05 -0.09 -0.17 -0.04 2.34 1.99 2vyeA1 GLU 110 HG3 -0.05 0.02 0.06 -0.04 2.34 2.32 2vyeA1 GLU 111 H -0.06 0.61 -0.05 -0.55 8.60 8.56 2vyeA1 GLU 111 HA -0.04 0.01 0.42 -0.75 4.29 3.92 2vyeA1 GLU 111 HB2 -0.04 0.07 0.14 -0.04 2.09 2.22 2vyeA1 GLU 111 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 2vyeA1 GLU 111 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 2vyeA1 GLU 111 HG3 -0.04 0.11 -0.05 -0.04 2.34 2.31 2vyeA1 LYS 112 H -0.06 0.50 -0.04 -0.55 8.42 8.27 2vyeA1 LYS 112 HA -0.05 -0.06 0.26 -0.75 4.32 3.71 2vyeA1 LYS 112 HB2 -0.07 0.15 0.04 -0.04 1.87 1.95 2vyeA1 LYS 112 HB3 -0.08 -0.01 -0.34 -0.04 1.79 1.32 2vyeA1 LYS 112 HG2 -0.05 -0.05 -0.21 -0.04 1.46 1.11 2vyeA1 LYS 112 HG3 -0.06 -0.07 0.01 -0.04 1.46 1.30 2vyeA1 LYS 112 HD2 -0.04 -0.11 -0.00 -0.04 1.69 1.49 2vyeA1 LYS 112 HD3 -0.04 0.25 0.11 -0.04 1.68 1.96 2vyeA1 LYS 112 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2vyeA1 LYS 112 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2vyeA1 SER 113 H -0.07 0.24 -0.95 -0.55 8.46 7.14 2vyeA1 SER 113 HA -0.03 0.05 0.55 -0.75 4.49 4.30 2vyeA1 SER 113 HB2 -0.09 0.18 0.19 -0.04 3.95 4.19 2vyeA1 SER 113 HB3 -0.06 0.12 0.27 -0.04 3.93 4.22 2vyeA1 LEU 114 H -0.04 0.68 0.28 -0.55 8.37 8.74 2vyeA1 LEU 114 HA -0.02 0.02 0.50 -0.75 4.35 4.11 2vyeA1 LEU 114 HB2 -0.03 0.02 0.13 -0.04 1.64 1.72 2vyeA1 LEU 114 HB3 -0.03 0.02 0.26 -0.04 1.64 1.85 2vyeA1 LEU 114 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 2vyeA1 LEU 114 HD13 -0.02 -0.02 -0.25 -0.04 0.93 0.59 2vyeA1 LEU 114 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2vyeA1 LEU 115 H -0.03 0.62 0.00 -0.55 8.37 8.41 2vyeA1 LEU 115 HA -0.02 -0.04 0.33 -0.75 4.35 3.87 2vyeA1 LEU 115 HB2 -0.04 0.11 0.02 -0.04 1.64 1.69 2vyeA1 LEU 115 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 2vyeA1 LEU 115 HG -0.03 0.03 -0.09 -0.04 1.64 1.51 2vyeA1 LEU 115 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2vyeA1 LEU 115 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2vyeA1 ARG 116 H -0.03 0.40 -0.59 -0.55 8.46 7.68 2vyeA1 ARG 116 HA -0.03 -0.03 0.46 -0.75 4.34 3.99 2vyeA1 ARG 116 HB2 -0.01 0.41 0.29 -0.04 1.90 2.55 2vyeA1 ARG 116 HB3 0.01 -0.13 0.12 -0.04 1.80 1.76 2vyeA1 ARG 116 HG2 -0.07 -0.13 0.19 -0.04 1.67 1.63 2vyeA1 ARG 116 HG3 -0.04 0.37 0.34 -0.04 1.67 2.30 2vyeA1 ARG 116 HD2 0.02 -0.16 0.08 -0.04 3.22 3.12 2vyeA1 ARG 116 HD3 -0.15 0.15 0.06 -0.04 3.22 3.24 2vyeA1 ARG 117 H -0.01 0.50 -0.05 -0.55 8.46 8.35 2vyeA1 ARG 117 HA 0.00 -0.10 0.45 -0.75 4.34 3.94 2vyeA1 ARG 117 HB2 -0.00 0.07 0.19 -0.04 1.90 2.12 2vyeA1 ARG 117 HB3 -0.01 0.17 0.17 -0.04 1.80 2.10 2vyeA1 ARG 117 HG2 -0.00 0.09 -0.00 -0.04 1.67 1.72 2vyeA1 ARG 117 HG3 -0.00 -0.09 -0.04 -0.04 1.67 1.50 2vyeA1 ARG 117 HD2 0.01 -0.11 0.06 -0.04 3.22 3.13 2vyeA1 ARG 117 HD3 0.00 0.05 0.02 -0.04 3.22 3.26 2vyeA1 LEU 118 H -0.01 0.42 -0.14 -0.55 8.37 8.09 2vyeA1 LEU 118 HA -0.01 0.02 0.39 -0.75 4.35 4.00 2vyeA1 LEU 118 HB2 -0.01 0.03 0.10 -0.04 1.64 1.71 2vyeA1 LEU 118 HB3 -0.01 0.07 0.05 -0.04 1.64 1.71 2vyeA1 LEU 118 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 2vyeA1 LEU 118 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2vyeA1 LEU 118 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2vyeA1 ILE 119 H -0.01 0.57 -0.26 -0.55 8.25 8.00 2vyeA1 ILE 119 HA -0.00 0.01 0.61 -0.75 4.18 4.04 2vyeA1 ILE 119 HB -0.01 0.24 0.26 -0.04 1.89 2.34 2vyeA1 ILE 119 HG12 -0.01 -0.09 -0.00 -0.04 1.49 1.35 2vyeA1 ILE 119 HG13 -0.01 0.18 0.08 -0.04 1.21 1.41 2vyeA1 ILE 119 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2vyeA1 ILE 119 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 2vyeA1 ARG 120 H -0.00 0.87 0.28 -0.55 8.46 9.05 2vyeA1 ARG 120 HA 0.00 0.01 0.54 -0.75 4.34 4.14 2vyeA1 ARG 120 HB2 0.01 0.06 0.14 -0.04 1.90 2.06 2vyeA1 ARG 120 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 2vyeA1 ARG 120 HG2 0.01 0.04 0.06 -0.04 1.67 1.73 2vyeA1 ARG 120 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 2vyeA1 ARG 120 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 2vyeA1 ARG 120 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 2vyeA1 THR 121 H 0.00 0.68 0.02 -0.55 8.28 8.43 2vyeA1 THR 121 HA 0.00 -0.04 0.28 -0.75 4.39 3.89 2vyeA1 THR 121 HB 0.00 -0.09 -0.03 -0.04 4.32 4.16 2vyeA1 THR 121 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 2vyeA1 ALA 122 H 0.00 0.35 -0.46 -0.55 8.40 7.74 2vyeA1 ALA 122 HA 0.01 -0.01 0.46 -0.75 4.34 4.04 2vyeA1 ALA 122 HB3 0.00 0.03 0.18 -0.04 1.41 1.58 2vyeA1 THR 123 H 0.00 0.82 0.05 -0.55 8.28 8.60 2vyeA1 THR 123 HA 0.01 -0.06 0.42 -0.75 4.39 4.00 2vyeA1 THR 123 HB -0.00 0.07 0.19 -0.04 4.32 4.53 2vyeA1 THR 123 HG23 -0.01 -0.04 0.02 -0.04 1.22 1.15 2vyeA1 SER 124 H 0.01 0.71 -0.22 -0.55 8.46 8.41 2vyeA1 SER 124 HA 0.00 -0.05 0.35 -0.75 4.49 4.04 2vyeA1 SER 124 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 2vyeA1 SER 124 HB3 0.01 0.18 0.07 -0.04 3.93 4.14 2vyeA1 ILE 125 H 0.02 0.51 -0.33 -0.55 8.25 7.90 2vyeA1 ILE 125 HA 0.02 -0.01 0.43 -0.75 4.18 3.87 2vyeA1 ILE 125 HB 0.02 0.13 0.22 -0.04 1.89 2.23 2vyeA1 ILE 125 HG12 0.01 -0.10 0.06 -0.04 1.49 1.42 2vyeA1 ILE 125 HG13 0.01 0.48 0.28 -0.04 1.21 1.95 2vyeA1 ILE 125 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.84 2vyeA1 ILE 125 HD13 0.01 -0.04 0.03 -0.04 0.88 0.84 2vyeA1 ALA 126 H 0.04 0.50 0.01 -0.55 8.40 8.39 2vyeA1 ALA 126 HA 0.13 0.01 0.42 -0.75 4.34 4.14 2vyeA1 ALA 126 HB3 0.07 0.04 0.12 -0.04 1.41 1.59 2vyeA1 GLN 127 H 0.01 0.50 -0.12 -0.55 8.47 8.32 2vyeA1 GLN 127 HA -0.08 0.02 0.43 -0.75 4.36 3.97 2vyeA1 GLN 127 HB2 -0.00 0.15 0.13 -0.04 2.15 2.38 2vyeA1 GLN 127 HB3 -0.02 -0.05 -0.00 -0.04 2.02 1.91 2vyeA1 GLN 127 HG2 -0.08 -0.04 0.03 -0.04 2.40 2.27 2vyeA1 GLN 127 HG3 -0.03 0.14 0.02 -0.04 2.39 2.47 2vyeA1 GLN 127 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 2vyeA1 GLN 127 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.58 2vyeA1 ASP 128 H 0.04 0.51 -0.23 -0.55 8.40 8.17 2vyeA1 ASP 128 HA 0.05 -0.09 0.56 -0.75 4.63 4.39 2vyeA1 ASP 128 HB2 0.03 0.20 0.21 -0.04 2.71 3.11 2vyeA1 ASP 128 HB3 0.03 -0.08 0.06 -0.04 2.70 2.67 2vyeA1 GLY 129 H 0.11 0.38 -0.22 -0.55 8.43 8.16 2vyeA1 GLY 129 HA2 0.04 -0.04 0.37 -0.51 4.01 3.88 2vyeA1 GLY 129 HA3 0.10 -0.01 0.33 -0.51 4.01 3.92 2vyeA1 TYR 130 H 0.40 0.32 -0.37 -0.55 8.29 8.09 2vyeA1 TYR 130 HA 0.00 0.07 0.48 -0.75 4.56 4.35 2vyeA1 TYR 130 HB2 0.00 0.10 0.09 -0.04 3.06 3.21 2vyeA1 TYR 130 HB3 0.00 -0.06 0.00 -0.04 2.98 2.88 2vyeA1 TYR 130 HD2 0.00 0.17 0.06 -0.04 7.15 7.34 2vyeA1 TYR 130 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 2vyeA1 THR 131 H 0.12 0.27 -0.12 -0.55 8.28 8.00 2vyeA1 THR 131 HA 0.06 0.06 0.49 -0.75 4.39 4.24 2vyeA1 THR 131 HB 0.04 -0.15 0.22 -0.04 4.32 4.38 2vyeA1 THR 131 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 2vyeA1 ARG 132 H 0.03 0.20 0.09 -0.55 8.46 8.23 2vyeA1 ARG 132 HA 0.02 0.03 0.69 -0.75 4.34 4.33 2vyeA1 ARG 132 HB2 0.01 -0.12 0.06 -0.04 1.90 1.81 2vyeA1 ARG 132 HB3 0.01 0.00 0.10 -0.04 1.80 1.88 2vyeA1 ARG 132 HG2 0.02 0.00 0.18 -0.04 1.67 1.83 2vyeA1 ARG 132 HG3 0.02 0.10 0.16 -0.04 1.67 1.91 2vyeA1 ARG 132 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 2vyeA1 ARG 132 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2vyeA1 GLU 133 H 0.01 0.32 0.13 -0.55 8.60 8.51 2vyeA1 GLU 133 HA -0.00 0.14 0.59 -0.75 4.29 4.26 2vyeA1 GLU 133 HB2 0.01 0.28 -0.07 -0.04 2.09 2.27 2vyeA1 GLU 133 HB3 0.00 -0.08 0.15 -0.04 1.99 2.02 2vyeA1 GLU 133 HG2 -0.02 -0.08 0.10 -0.04 2.34 2.29 2vyeA1 GLU 133 HG3 -0.03 0.15 0.03 -0.04 2.34 2.45 2vyeA1 ASP 134 H 0.01 0.07 -0.28 -0.55 8.40 7.64 2vyeA1 ASP 134 HA 0.00 0.27 0.95 -0.75 4.63 5.09 2vyeA1 ASP 134 HB2 0.00 0.01 0.18 -0.04 2.71 2.87 2vyeA1 ASP 134 HB3 0.00 0.06 -0.07 -0.04 2.70 2.65 2vyeA1 GLU 135 H 0.00 0.16 -0.28 -0.55 8.60 7.94 2vyeA1 GLU 135 HA -0.00 0.07 0.39 -0.75 4.29 3.99 2vyeA1 GLU 135 HB2 0.00 -0.06 0.18 -0.04 2.09 2.17 2vyeA1 GLU 135 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 2vyeA1 GLU 135 HG2 0.00 0.22 0.02 -0.04 2.34 2.54 2vyeA1 GLU 135 HG3 0.00 -0.18 -0.72 -0.04 2.34 1.40 2vyeA1 ILE 136 H -0.00 0.21 0.08 -0.55 8.25 7.99 2vyeA1 ILE 136 HA -0.00 0.22 0.68 -0.75 4.18 4.33 2vyeA1 ILE 136 HB -0.01 0.06 0.05 -0.04 1.89 1.96 2vyeA1 ILE 136 HG12 -0.01 0.10 0.00 -0.04 1.49 1.55 2vyeA1 ILE 136 HG13 -0.01 -0.10 0.11 -0.04 1.21 1.17 2vyeA1 ILE 136 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 2vyeA1 ILE 136 HD13 -0.01 0.04 -0.16 -0.04 0.88 0.71 2vyeA1 ASP 137 H -0.00 0.11 0.00 -0.55 8.40 7.96 2vyeA1 ASP 137 HA -0.00 0.11 0.39 -0.75 4.63 4.37 2vyeA1 ASP 137 HB2 -0.00 -0.07 0.11 -0.04 2.71 2.70 2vyeA1 ASP 137 HB3 -0.00 0.07 -0.03 -0.04 2.70 2.70 2vyeA1 VAL 138 H 0.00 0.07 -0.27 -0.55 8.24 7.49 2vyeA1 VAL 138 HA 0.00 0.04 0.31 -0.75 4.13 3.72 2vyeA1 VAL 138 HB 0.00 0.16 0.03 -0.04 2.12 2.27 2vyeA1 VAL 138 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2vyeA1 VAL 138 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2vyeA1 LEU 139 H 0.00 0.16 -0.29 -0.55 8.37 7.70 2vyeA1 LEU 139 HA 0.01 0.01 0.34 -0.75 4.35 3.95 2vyeA1 LEU 139 HB2 0.00 0.04 0.22 -0.04 1.64 1.86 2vyeA1 LEU 139 HB3 0.00 0.05 0.18 -0.04 1.64 1.83 2vyeA1 LEU 139 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 2vyeA1 LEU 139 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2vyeA1 LEU 139 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.73 2vyeA1 LEU 140 H 0.00 0.68 -0.02 -0.55 8.37 8.48 2vyeA1 LEU 140 HA 0.00 0.01 0.38 -0.75 4.35 3.99 2vyeA1 LEU 140 HB2 -0.00 0.12 0.20 -0.04 1.64 1.92 2vyeA1 LEU 140 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.52 2vyeA1 LEU 140 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 2vyeA1 LEU 140 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 2vyeA1 LEU 140 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2vyeA1 ASP 141 H 0.00 0.58 -0.12 -0.55 8.40 8.31 2vyeA1 ASP 141 HA 0.00 -0.00 0.43 -0.75 4.63 4.31 2vyeA1 ASP 141 HB2 0.00 -0.02 0.10 -0.04 2.71 2.75 2vyeA1 ASP 141 HB3 0.00 0.14 0.22 -0.04 2.70 3.02 2vyeA1 GLU 142 H 0.00 0.57 0.04 -0.55 8.60 8.66 2vyeA1 GLU 142 HA 0.00 -0.04 0.50 -0.75 4.29 4.00 2vyeA1 GLU 142 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 2vyeA1 GLU 142 HB3 0.00 -0.03 0.11 -0.04 1.99 2.03 2vyeA1 GLU 142 HG2 0.00 0.30 0.19 -0.04 2.34 2.80 2vyeA1 GLU 142 HG3 0.01 0.05 -0.01 -0.04 2.34 2.34 2vyeA1 ALA 143 H 0.00 0.50 -0.35 -0.55 8.40 8.00 2vyeA1 ALA 143 HA 0.01 0.01 0.47 -0.75 4.34 4.07 2vyeA1 ALA 143 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2vyeA1 GLU 144 H 0.00 0.48 -0.24 -0.55 8.60 8.29 2vyeA1 GLU 144 HA 0.00 0.02 0.54 -0.75 4.29 4.10 2vyeA1 GLU 144 HB2 0.00 0.25 0.30 -0.04 2.09 2.60 2vyeA1 GLU 144 HB3 -0.00 -0.08 0.01 -0.04 1.99 1.88 2vyeA1 GLU 144 HG2 -0.00 0.01 0.03 -0.04 2.34 2.34 2vyeA1 GLU 144 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2vyeA1 ARG 145 H 0.00 0.53 0.14 -0.55 8.46 8.58 2vyeA1 ARG 145 HA -0.00 -0.00 0.37 -0.75 4.34 3.95 2vyeA1 ARG 145 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 2vyeA1 ARG 145 HB3 0.00 -0.01 0.24 -0.04 1.80 1.99 2vyeA1 ARG 145 HG2 0.00 0.05 -0.31 -0.04 1.67 1.37 2vyeA1 ARG 145 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2vyeA1 ARG 145 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 2vyeA1 ARG 145 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2vyeA1 LYS 146 H 0.00 0.79 -0.01 -0.55 8.42 8.65 2vyeA1 LYS 146 HA 0.00 -0.02 0.30 -0.75 4.32 3.84 2vyeA1 LYS 146 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 2vyeA1 LYS 146 HB3 0.00 -0.03 -0.03 -0.04 1.79 1.69 2vyeA1 LYS 146 HG2 0.00 -0.08 0.05 -0.04 1.46 1.39 2vyeA1 LYS 146 HG3 0.00 0.17 0.08 -0.04 1.46 1.67 2vyeA1 LYS 146 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2vyeA1 LYS 146 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 2vyeA1 LYS 146 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.81 2vyeA1 LYS 146 HE3 0.01 0.03 -0.06 -0.04 2.99 2.92 2vyeA1 ILE 147 H 0.00 0.39 -0.24 -0.55 8.25 7.86 2vyeA1 ILE 147 HA -0.00 -0.02 0.32 -0.75 4.18 3.73 2vyeA1 ILE 147 HB -0.00 0.12 0.20 -0.04 1.89 2.18 2vyeA1 ILE 147 HG12 0.00 -0.00 0.11 -0.04 1.49 1.55 2vyeA1 ILE 147 HG13 0.00 0.01 0.10 -0.04 1.21 1.28 2vyeA1 ILE 147 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.72 2vyeA1 ILE 147 HD13 0.00 -0.02 0.04 -0.04 0.88 0.86 2vyeA1 MET 148 H -0.00 0.58 -0.04 -0.55 8.47 8.46 2vyeA1 MET 148 HA -0.00 -0.08 0.39 -0.75 4.52 4.07 2vyeA1 MET 148 HB2 -0.00 0.18 0.17 -0.04 2.15 2.45 2vyeA1 MET 148 HB3 -0.00 -0.08 0.04 -0.04 2.03 1.94 2vyeA1 MET 148 HG2 -0.00 0.15 0.09 -0.04 2.63 2.83 2vyeA1 MET 148 HG3 -0.00 -0.06 0.02 -0.04 2.56 2.47 2vyeA1 MET 148 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 2vyeA1 GLU 149 H -0.00 0.60 -0.33 -0.55 8.60 8.32 2vyeA1 GLU 149 HA -0.01 -0.06 0.32 -0.75 4.29 3.79 2vyeA1 GLU 149 HB2 -0.00 0.35 0.19 -0.04 2.09 2.59 2vyeA1 GLU 149 HB3 -0.00 -0.08 -0.00 -0.04 1.99 1.86 2vyeA1 GLU 149 HG2 -0.00 -0.08 -0.00 -0.04 2.34 2.22 2vyeA1 GLU 149 HG3 -0.00 0.26 -0.10 -0.04 2.34 2.46 2vyeA1 VAL 150 H -0.00 0.55 -0.18 -0.55 8.24 8.06 2vyeA1 VAL 150 HA -0.01 0.01 0.39 -0.75 4.13 3.77 2vyeA1 VAL 150 HB -0.01 0.16 0.17 -0.04 2.12 2.41 2vyeA1 VAL 150 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.73 2vyeA1 VAL 150 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 2vyeA1 SER 151 H -0.01 0.31 -0.08 -0.55 8.46 8.13 2vyeA1 SER 151 HA -0.01 -0.04 0.36 -0.75 4.49 4.04 2vyeA1 SER 151 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 2vyeA1 SER 151 HB3 -0.01 0.11 0.16 -0.04 3.93 4.14 2vyeA1 GLN 152 H -0.01 0.45 -0.14 -0.55 8.47 8.22 2vyeA1 GLN 152 HA -0.02 -0.01 0.57 -0.75 4.36 4.15 2vyeA1 GLN 152 HB2 -0.01 0.07 0.12 -0.04 2.15 2.29 2vyeA1 GLN 152 HB3 -0.02 -0.00 0.17 -0.04 2.02 2.13 2vyeA1 GLN 152 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.31 2vyeA1 GLN 152 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 2vyeA1 GLN 152 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 2vyeA1 GLN 152 HE22 -0.01 0.07 -0.00 -0.04 7.69 7.70 2vyeA1 ARG 153 H -0.02 0.26 0.17 -0.55 8.46 8.33 2vyeA1 ARG 153 HA -0.02 0.11 0.70 -0.75 4.34 4.38 2vyeA1 ARG 153 HB2 -0.01 0.09 0.03 -0.04 1.90 1.97 2vyeA1 ARG 153 HB3 -0.01 -0.11 -0.02 -0.04 1.80 1.62 2vyeA1 ARG 153 HG2 -0.01 0.30 -0.44 -0.04 1.67 1.48 2vyeA1 ARG 153 HG3 -0.01 -0.11 -0.01 -0.04 1.67 1.50 2vyeA1 ARG 153 HD2 -0.00 -0.11 0.03 -0.04 3.22 3.09 2vyeA1 ARG 153 HD3 -0.01 0.06 0.18 -0.04 3.22 3.41 2vyeA1 LYS 154 H -0.01 0.18 0.22 -0.55 8.42 8.26 2vyeA1 LYS 154 HA 0.01 0.05 0.45 -0.75 4.32 4.07 2vyeA1 LYS 154 HB2 -0.01 -0.02 0.23 -0.04 1.87 2.03 2vyeA1 LYS 154 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.74 2vyeA1 LYS 154 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 2vyeA1 LYS 154 HG3 -0.02 0.06 0.15 -0.04 1.46 1.61 2vyeA1 LYS 154 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 2vyeA1 LYS 154 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 2vyeA1 LYS 154 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2vyeA1 LYS 154 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 2vyeA1 HIS 155 H 0.10 0.19 0.31 -0.55 8.41 8.47 2vyeA1 HIS 155 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 2vyeA1 HIS 155 HB2 -0.01 0.04 0.27 -0.04 3.26 3.52 2vyeA1 HIS 155 HB3 -0.02 -0.05 0.35 -0.04 3.20 3.44 2vyeA1 HIS 155 HD2 0.01 -0.05 0.05 -0.04 6.97 6.94 2vyeA1 HIS 155 HE1 0.01 -0.10 0.02 -0.04 7.75 7.63 2vyeA1 SER 156 H -0.03 0.34 0.43 -0.55 8.46 8.66 2vyeA1 SER 156 HA 0.03 0.06 0.46 -0.75 4.49 4.28 2vyeA1 SER 156 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 2vyeA1 SER 156 HB3 -0.03 -0.18 0.18 -0.04 3.93 3.86 2vyeA1 GLY 157 H -0.04 0.05 0.11 -0.55 8.43 8.01 2vyeA1 GLY 157 HA2 0.01 -0.04 0.31 -0.51 4.01 3.77 2vyeA1 GLY 157 HA3 0.02 0.16 0.47 -0.51 4.01 4.15 2vyeA1 ALA 158 H -0.07 0.06 -0.06 -0.55 8.40 7.78 2vyeA1 ALA 158 HA 0.03 0.26 0.74 -0.75 4.34 4.63 2vyeA1 ALA 158 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2vyeA1 PHE 159 H 0.17 0.32 -0.32 -0.55 8.34 7.96 2vyeA1 PHE 159 HA 0.00 0.07 0.55 -0.75 4.62 4.49 2vyeA1 PHE 159 HB2 0.00 0.05 0.05 -0.04 3.15 3.21 2vyeA1 PHE 159 HB3 0.00 -0.04 -0.12 -0.04 3.06 2.87 2vyeA1 PHE 159 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.21 2vyeA1 PHE 159 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 2vyeA1 PHE 159 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2vyeA1 LYS 160 H 0.14 0.18 0.13 -0.55 8.42 8.31 2vyeA1 LYS 160 HA 0.08 0.08 0.56 -0.75 4.32 4.29 2vyeA1 LYS 160 HB2 0.05 0.02 0.03 -0.04 1.87 1.93 2vyeA1 LYS 160 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 2vyeA1 LYS 160 HG2 0.11 -0.07 0.19 -0.04 1.46 1.64 2vyeA1 LYS 160 HG3 0.06 -0.01 0.08 -0.04 1.46 1.55 2vyeA1 LYS 160 HD2 0.01 0.07 0.07 -0.04 1.69 1.79 2vyeA1 LYS 160 HD3 0.02 -0.02 0.05 -0.04 1.68 1.68 2vyeA1 LYS 160 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2vyeA1 LYS 160 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2vyeA1 ASN 161 H 0.07 0.26 0.22 -0.55 8.53 8.54 2vyeA1 ASN 161 HA 0.02 0.08 0.36 -0.75 4.76 4.47 2vyeA1 ASN 161 HB2 0.02 0.16 0.15 -0.04 2.88 3.16 2vyeA1 ASN 161 HB3 0.03 -0.01 0.15 -0.04 2.79 2.92 2vyeA1 ASN 161 HD21 0.01 0.08 0.05 -0.04 7.03 7.13 2vyeA1 ASN 161 HD22 0.01 0.10 0.02 -0.04 7.74 7.83 2vyeA1 ILE 162 H 0.00 0.18 0.19 -0.55 8.25 8.07 2vyeA1 ILE 162 HA 0.02 0.14 0.40 -0.75 4.18 3.99 2vyeA1 ILE 162 HB -0.00 0.06 0.15 -0.04 1.89 2.06 2vyeA1 ILE 162 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 2vyeA1 ILE 162 HG13 0.01 0.02 0.11 -0.04 1.21 1.30 2vyeA1 ILE 162 HG23 -0.00 0.01 -0.00 -0.04 0.93 0.89 2vyeA1 ILE 162 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 2vyeA1 LYS 163 H 0.01 0.09 -0.20 -0.55 8.42 7.77 2vyeA1 LYS 163 HA 0.02 0.10 0.44 -0.75 4.32 4.13 2vyeA1 LYS 163 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 2vyeA1 LYS 163 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 2vyeA1 LYS 163 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 2vyeA1 LYS 163 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2vyeA1 LYS 163 HD2 0.02 0.04 0.01 -0.04 1.69 1.71 2vyeA1 LYS 163 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2vyeA1 LYS 163 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 2vyeA1 LYS 163 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2vyeA1 ASP 164 H 0.02 0.14 -0.23 -0.55 8.40 7.78 2vyeA1 ASP 164 HA 0.02 0.08 0.42 -0.75 4.63 4.39 2vyeA1 ASP 164 HB2 0.03 0.13 0.02 -0.04 2.71 2.84 2vyeA1 ASP 164 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 2vyeA1 VAL 165 H 0.03 0.26 -0.30 -0.55 8.24 7.67 2vyeA1 VAL 165 HA 0.02 0.09 0.45 -0.75 4.13 3.94 2vyeA1 VAL 165 HB 0.02 0.04 0.12 -0.04 2.12 2.27 2vyeA1 VAL 165 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 2vyeA1 VAL 165 HG23 0.03 0.08 -0.05 -0.04 0.95 0.97 2vyeA1 LEU 166 H 0.02 0.56 -0.04 -0.55 8.37 8.37 2vyeA1 LEU 166 HA 0.02 0.03 0.41 -0.75 4.35 4.06 2vyeA1 LEU 166 HB2 0.03 0.11 0.24 -0.04 1.64 1.98 2vyeA1 LEU 166 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 2vyeA1 LEU 166 HG 0.01 0.00 0.07 -0.04 1.64 1.68 2vyeA1 LEU 166 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2vyeA1 LEU 166 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 2vyeA1 VAL 167 H 0.04 0.55 -0.04 -0.55 8.24 8.25 2vyeA1 VAL 167 HA 0.08 0.01 0.37 -0.75 4.13 3.83 2vyeA1 VAL 167 HB 0.02 0.00 0.02 -0.04 2.12 2.12 2vyeA1 VAL 167 HG13 0.03 0.04 0.07 -0.04 0.97 1.07 2vyeA1 VAL 167 HG23 0.03 0.02 0.09 -0.04 0.95 1.04 2vyeA1 GLN 168 H 0.03 0.38 -0.37 -0.55 8.47 7.97 2vyeA1 GLN 168 HA 0.03 0.00 0.38 -0.75 4.36 4.02 2vyeA1 GLN 168 HB2 0.02 0.08 0.19 -0.04 2.15 2.40 2vyeA1 GLN 168 HB3 0.02 0.23 0.25 -0.04 2.02 2.49 2vyeA1 GLN 168 HG2 0.02 -0.01 -0.10 -0.04 2.40 2.27 2vyeA1 GLN 168 HG3 0.02 -0.02 0.05 -0.04 2.39 2.41 2vyeA1 GLN 168 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 2vyeA1 GLN 168 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 2vyeA1 THR 169 H 0.04 0.60 -0.04 -0.55 8.28 8.33 2vyeA1 THR 169 HA 0.02 0.00 0.39 -0.75 4.39 4.04 2vyeA1 THR 169 HB 0.01 0.06 0.19 -0.04 4.32 4.53 2vyeA1 THR 169 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.09 2vyeA1 TYR 170 H 0.15 0.74 -0.03 -0.55 8.29 8.60 2vyeA1 TYR 170 HA -0.03 0.04 0.68 -0.75 4.56 4.50 2vyeA1 TYR 170 HB2 -0.01 0.02 0.07 -0.04 3.06 3.11 2vyeA1 TYR 170 HB3 -0.01 0.05 0.05 -0.04 2.98 3.03 2vyeA1 TYR 170 HD2 -0.02 -0.05 0.09 -0.04 7.15 7.13 2vyeA1 TYR 170 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.78 2vyeA1 ASP 171 H 0.10 0.74 0.01 -0.55 8.40 8.71 2vyeA1 ASP 171 HA 0.03 -0.02 0.49 -0.75 4.63 4.37 2vyeA1 ASP 171 HB2 0.03 0.16 0.15 -0.04 2.71 3.01 2vyeA1 ASP 171 HB3 0.03 0.08 0.04 -0.04 2.70 2.80 2vyeA1 ASN 172 H 0.05 0.45 -0.21 -0.55 8.53 8.27 2vyeA1 ASN 172 HA 0.02 0.10 0.54 -0.75 4.76 4.67 2vyeA1 ASN 172 HB2 0.02 0.07 0.12 -0.04 2.88 3.05 2vyeA1 ASN 172 HB3 0.01 0.07 0.14 -0.04 2.79 2.97 2vyeA1 ASN 172 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2vyeA1 ASN 172 HD22 0.00 -0.01 -0.04 -0.04 7.74 7.65 2vyeA1 ILE 173 H 0.04 0.35 -0.19 -0.55 8.25 7.89 2vyeA1 ILE 173 HA -0.07 0.07 0.47 -0.75 4.18 3.90 2vyeA1 ILE 173 HB -0.09 0.01 0.14 -0.04 1.89 1.92 2vyeA1 ILE 173 HG12 -0.36 -0.02 0.11 -0.04 1.49 1.17 2vyeA1 ILE 173 HG13 -0.18 -0.03 0.04 -0.04 1.21 1.00 2vyeA1 ILE 173 HG23 0.02 0.02 0.20 -0.04 0.93 1.12 2vyeA1 ILE 173 HD13 -0.17 -0.01 -0.10 -0.04 0.88 0.55 2vyeA1 GLU 174 H 0.08 0.52 -0.17 -0.55 8.60 8.48 2vyeA1 GLU 174 HA 0.02 0.02 0.48 -0.75 4.29 4.06 2vyeA1 GLU 174 HB2 0.02 0.13 0.19 -0.04 2.09 2.39 2vyeA1 GLU 174 HB3 0.01 0.02 -0.05 -0.04 1.99 1.94 2vyeA1 GLU 174 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 2vyeA1 GLU 174 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 2vyeA1 MET 175 H 0.02 0.49 -0.12 -0.55 8.47 8.32 2vyeA1 MET 175 HA 0.03 0.00 0.41 -0.75 4.52 4.21 2vyeA1 MET 175 HB2 0.02 0.16 0.17 -0.04 2.15 2.46 2vyeA1 MET 175 HB3 0.03 0.00 0.01 -0.04 2.03 2.03 2vyeA1 MET 175 HG2 0.02 0.01 0.03 -0.04 2.63 2.65 2vyeA1 MET 175 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 2vyeA1 MET 175 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2vyeA1 LEU 176 H 0.01 0.27 -0.54 -0.55 8.37 7.56 2vyeA1 LEU 176 HA 0.06 0.02 0.28 -0.75 4.35 3.94 2vyeA1 LEU 176 HB2 -0.01 0.08 0.17 -0.04 1.64 1.84 2vyeA1 LEU 176 HB3 -0.12 0.43 0.26 -0.04 1.64 2.18 2vyeA1 LEU 176 HG 0.17 -0.00 -0.15 -0.04 1.64 1.62 2vyeA1 LEU 176 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2vyeA1 LEU 176 HD23 -0.11 -0.03 0.01 -0.04 0.89 0.72 2vyeA1 HIS 177 H 0.06 0.38 -0.12 -0.55 8.41 8.18 2vyeA1 HIS 177 HA 0.03 0.11 0.60 -0.75 4.63 4.61 2vyeA1 HIS 177 HB2 0.04 0.04 0.13 -0.04 3.26 3.44 2vyeA1 HIS 177 HB3 0.03 -0.07 0.08 -0.04 3.20 3.20 2vyeA1 HIS 177 HD2 0.03 0.05 -0.29 -0.04 6.97 6.71 2vyeA1 HIS 177 HE1 0.03 -0.06 -0.01 -0.04 7.75 7.66 2vyeA1 ASN 178 H 0.09 0.46 -0.24 -0.55 8.53 8.30 2vyeA1 ASN 178 HA 0.06 0.03 0.63 -0.75 4.76 4.72 2vyeA1 ASN 178 HB2 0.05 -0.07 0.06 -0.04 2.88 2.87 2vyeA1 ASN 178 HB3 0.04 0.04 0.10 -0.04 2.79 2.94 2vyeA1 ASN 178 HD21 0.02 -0.05 0.00 -0.04 7.03 6.97 2vyeA1 ASN 178 HD22 0.03 0.04 -0.06 -0.04 7.74 7.71 2vyeA1 ARG 179 H 0.07 0.31 -0.50 -0.55 8.46 7.79 2vyeA1 ARG 179 HA 0.04 0.02 0.26 -0.75 4.34 3.90 2vyeA1 ARG 179 HB2 0.05 0.17 0.15 -0.04 1.90 2.24 2vyeA1 ARG 179 HB3 0.05 -0.00 0.21 -0.04 1.80 2.02 2vyeA1 ARG 179 HG2 0.04 -0.01 0.15 -0.04 1.67 1.81 2vyeA1 ARG 179 HG3 0.04 0.07 0.19 -0.04 1.67 1.92 2vyeA1 ARG 179 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.14 2vyeA1 ARG 179 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.14 2vyeA1 ASN 180 H 0.03 0.62 -0.30 -0.55 8.53 8.34 2vyeA1 ASN 180 HA 0.02 0.09 0.81 -0.75 4.76 4.93 2vyeA1 ASN 180 HB2 0.02 0.01 0.01 -0.04 2.88 2.88 2vyeA1 ASN 180 HB3 0.02 0.02 0.15 -0.04 2.79 2.94 2vyeA1 ASN 180 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 2vyeA1 ASN 180 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2vyeA1 GLY 181 H 0.02 0.24 0.10 -0.55 8.43 8.24 2vyeA1 GLY 181 HA2 0.01 0.09 0.57 -0.51 4.01 4.17 2vyeA1 GLY 181 HA3 0.02 0.08 0.23 -0.51 4.01 3.83 2vyeA1 ASP 182 H 0.01 0.19 0.12 -0.55 8.40 8.18 2vyeA1 ASP 182 HA 0.01 0.05 0.81 -0.75 4.63 4.74 2vyeA1 ASP 182 HB2 0.01 0.10 0.04 -0.04 2.71 2.81 2vyeA1 ASP 182 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 2vyeA1 ILE 183 H 0.00 0.05 0.11 -0.55 8.25 7.86 2vyeA1 ILE 183 HA 0.01 0.21 0.28 -0.75 4.18 3.93 2vyeA1 ILE 183 HB -0.00 0.00 0.00 -0.04 1.89 1.85 2vyeA1 ILE 183 HG12 0.00 0.02 -0.17 -0.04 1.49 1.30 2vyeA1 ILE 183 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 2vyeA1 ILE 183 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.62 2vyeA1 ILE 183 HD13 -0.02 -0.04 -0.03 -0.04 0.88 0.75 2vyeA1 THR 184 H 0.02 0.38 0.25 -0.55 8.28 8.38 2vyeA1 THR 184 HA 0.01 0.15 0.80 -0.75 4.39 4.59 2vyeA1 THR 184 HB 0.01 0.07 -0.04 -0.04 4.32 4.32 2vyeA1 THR 184 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 2vyeA1 GLY 185 H 0.02 0.01 0.04 -0.55 8.43 7.95 2vyeA1 GLY 185 HA2 0.03 0.21 0.74 -0.51 4.01 4.47 2vyeA1 GLY 185 HA3 0.05 0.07 0.00 -0.51 4.01 3.62 2vyeA1 ILE 186 H 0.08 0.49 0.01 -0.55 8.25 8.28 2vyeA1 ILE 186 HA 0.01 0.15 0.50 -0.75 4.18 4.09 2vyeA1 ILE 186 HB 0.11 -0.08 0.13 -0.04 1.89 2.01 2vyeA1 ILE 186 HG12 0.06 -0.03 0.12 -0.04 1.49 1.59 2vyeA1 ILE 186 HG13 0.07 0.03 0.03 -0.04 1.21 1.30 2vyeA1 ILE 186 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 2vyeA1 ILE 186 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 2vyeA1 PRO 187 HA -0.05 -0.09 0.42 -0.51 4.44 4.20 2vyeA1 PRO 187 HB2 -0.06 -0.06 -0.01 -0.04 2.28 2.11 2vyeA1 PRO 187 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 2vyeA1 PRO 187 HG2 -0.04 0.00 0.16 -0.04 2.03 2.11 2vyeA1 PRO 187 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 2vyeA1 PRO 187 HD2 -0.01 0.04 0.29 -0.04 3.68 3.96 2vyeA1 PRO 187 HD3 -0.01 0.37 0.30 -0.04 3.65 4.27 2vyeA1 THR 188 H -0.12 0.06 0.10 -0.55 8.28 7.77 2vyeA1 THR 188 HA -0.19 0.33 0.74 -0.75 4.39 4.52 2vyeA1 THR 188 HB -0.17 -0.11 0.09 -0.04 4.32 4.09 2vyeA1 THR 188 HG23 -0.25 0.02 0.02 -0.04 1.22 0.96 2vyeA1 GLY 189 H -0.17 0.20 -0.25 -0.55 8.43 7.67 2vyeA1 GLY 189 HA2 -0.18 0.01 0.26 -0.51 4.01 3.59 2vyeA1 GLY 189 HA3 -0.37 0.12 0.31 -0.51 4.01 3.57 2vyeA1 PHE 190 H -0.04 -0.06 -0.88 -0.55 8.34 6.80 2vyeA1 PHE 190 HA -0.00 0.17 0.77 -0.75 4.62 4.80 2vyeA1 PHE 190 HB2 -0.09 0.01 0.15 -0.04 3.15 3.18 2vyeA1 PHE 190 HB3 0.01 -0.17 0.13 -0.04 3.06 2.99 2vyeA1 PHE 190 HD2 -0.10 -0.06 0.01 -0.04 7.28 7.09 2vyeA1 PHE 190 HE2 -0.15 -0.00 -0.23 -0.04 7.38 6.96 2vyeA1 PHE 190 HZ -0.09 -0.04 -0.12 -0.04 7.32 7.03 2vyeA1 THR 191 H 0.08 0.26 -0.06 -0.55 8.28 8.01 2vyeA1 THR 191 HA 0.04 0.01 0.26 -0.75 4.39 3.95 2vyeA1 THR 191 HB 0.04 0.09 -0.02 -0.04 4.32 4.39 2vyeA1 THR 191 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2vyeA1 GLU 192 H 0.11 0.09 -0.28 -0.55 8.60 7.98 2vyeA1 GLU 192 HA 0.06 0.16 0.43 -0.75 4.29 4.18 2vyeA1 GLU 192 HB2 0.08 0.08 0.19 -0.04 2.09 2.40 2vyeA1 GLU 192 HB3 0.07 -0.08 0.12 -0.04 1.99 2.06 2vyeA1 GLU 192 HG2 0.06 -0.02 0.13 -0.04 2.34 2.46 2vyeA1 GLU 192 HG3 0.05 0.09 0.07 -0.04 2.34 2.51 2vyeA1 LEU 193 H 0.09 0.11 0.03 -0.55 8.37 8.05 2vyeA1 LEU 193 HA 0.06 0.11 0.44 -0.75 4.35 4.21 2vyeA1 LEU 193 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 2vyeA1 LEU 193 HB3 0.09 0.05 0.16 -0.04 1.64 1.90 2vyeA1 LEU 193 HG 0.02 -0.07 -0.21 -0.04 1.64 1.34 2vyeA1 LEU 193 HD13 0.14 0.01 -0.04 -0.04 0.93 1.00 2vyeA1 LEU 193 HD23 0.05 0.01 -0.06 -0.04 0.89 0.84 2vyeA1 ASP 194 H 0.06 0.77 -0.07 -0.55 8.40 8.61 2vyeA1 ASP 194 HA -0.02 -0.14 0.25 -0.75 4.63 3.97 2vyeA1 ASP 194 HB2 0.02 0.11 -0.15 -0.04 2.71 2.65 2vyeA1 ASP 194 HB3 -0.01 -0.00 -0.11 -0.04 2.70 2.54 2vyeA1 ARG 195 H 0.04 0.50 -0.54 -0.55 8.46 7.91 2vyeA1 ARG 195 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 2vyeA1 ARG 195 HB2 0.04 0.15 0.25 -0.04 1.90 2.29 2vyeA1 ARG 195 HB3 0.04 0.05 0.11 -0.04 1.80 1.95 2vyeA1 ARG 195 HG2 0.03 0.21 0.16 -0.04 1.67 2.03 2vyeA1 ARG 195 HG3 0.03 -0.10 0.17 -0.04 1.67 1.73 2vyeA1 ARG 195 HD2 0.03 -0.06 0.04 -0.04 3.22 3.18 2vyeA1 ARG 195 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23 2vyeA1 MET 196 H 0.05 0.50 -0.17 -0.55 8.47 8.31 2vyeA1 MET 196 HA 0.05 0.14 0.68 -0.75 4.52 4.63 2vyeA1 MET 196 HB2 0.06 -0.13 0.28 -0.04 2.15 2.33 2vyeA1 MET 196 HB3 0.05 -0.07 0.16 -0.04 2.03 2.12 2vyeA1 MET 196 HG2 0.05 0.03 -0.03 -0.04 2.63 2.64 2vyeA1 MET 196 HG3 0.05 0.02 0.11 -0.04 2.56 2.70 2vyeA1 MET 196 HE3 0.05 -0.00 -0.06 -0.04 2.10 2.05 2vyeA1 THR 197 H 0.06 0.59 0.11 -0.55 8.28 8.49 2vyeA1 THR 197 HA 0.11 0.03 0.27 -0.75 4.39 4.05 2vyeA1 THR 197 HB 0.16 -0.06 -0.36 -0.04 4.32 4.02 2vyeA1 THR 197 HG23 0.24 -0.01 -0.10 -0.04 1.22 1.31 2vyeA1 SER 198 H 0.04 0.58 -0.31 -0.55 8.46 8.23 2vyeA1 SER 198 HA 0.03 0.06 0.15 -0.75 4.49 3.97 2vyeA1 SER 198 HB2 0.05 0.25 0.21 -0.04 3.95 4.41 2vyeA1 SER 198 HB3 0.03 -0.11 0.09 -0.04 3.93 3.90 2vyeA1 GLY 199 H 0.04 -0.07 -0.49 -0.55 8.43 7.36 2vyeA1 GLY 199 HA2 0.00 -0.04 0.07 -0.51 4.01 3.54 2vyeA1 GLY 199 HA3 0.04 0.00 0.48 -0.51 4.01 4.02 2vyeA1 PHE 200 H 0.09 0.33 0.01 -0.55 8.34 8.22 2vyeA1 PHE 200 HA 0.02 0.01 0.35 -0.75 4.62 4.24 2vyeA1 PHE 200 HB2 0.01 0.10 0.17 -0.04 3.15 3.39 2vyeA1 PHE 200 HB3 0.01 0.04 0.02 -0.04 3.06 3.10 2vyeA1 PHE 200 HD2 0.02 0.04 -0.07 -0.04 7.28 7.23 2vyeA1 PHE 200 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.27 2vyeA1 PHE 200 HZ 0.12 -0.03 -0.12 -0.04 7.32 7.25 2vyeA1 GLN 201 H 0.12 0.14 0.22 -0.55 8.47 8.41 2vyeA1 GLN 201 HA 0.06 0.02 0.50 -0.75 4.36 4.19 2vyeA1 GLN 201 HB2 0.04 -0.08 0.03 -0.04 2.15 2.10 2vyeA1 GLN 201 HB3 0.03 0.05 0.00 -0.04 2.02 2.06 2vyeA1 GLN 201 HG2 0.06 0.01 -0.18 -0.04 2.40 2.25 2vyeA1 GLN 201 HG3 0.06 0.11 0.01 -0.04 2.39 2.52 2vyeA1 GLN 201 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.89 2vyeA1 GLN 201 HE22 0.04 0.10 -0.01 -0.04 7.69 7.77 2vyeA1 ARG 202 H 0.03 0.15 0.13 -0.55 8.46 8.21 2vyeA1 ARG 202 HA 0.00 -0.04 0.23 -0.75 4.34 3.79 2vyeA1 ARG 202 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 2vyeA1 ARG 202 HB3 0.00 0.08 -0.38 -0.04 1.80 1.46 2vyeA1 ARG 202 HG2 0.01 0.00 0.12 -0.04 1.67 1.77 2vyeA1 ARG 202 HG3 0.02 -0.11 0.11 -0.04 1.67 1.65 2vyeA1 ARG 202 HD2 0.00 0.49 0.22 -0.04 3.22 3.89 2vyeA1 ARG 202 HD3 0.01 -0.06 0.13 -0.04 3.22 3.25 2vyeA1 SER 203 H -0.01 0.27 -0.07 -0.55 8.46 8.11 2vyeA1 SER 203 HA -0.01 0.66 0.37 -0.75 4.49 4.75 2vyeA1 SER 203 HB2 -0.00 0.35 0.51 -0.04 3.95 4.76 2vyeA1 SER 203 HB3 -0.01 -0.10 0.17 -0.04 3.93 3.95 2vyeA1 ASP 204 H -0.03 0.15 -0.17 -0.55 8.40 7.81 2vyeA1 ASP 204 HA -0.03 0.15 0.85 -0.75 4.63 4.85 2vyeA1 ASP 204 HB2 -0.06 0.31 0.04 -0.04 2.71 2.96 2vyeA1 ASP 204 HB3 -0.07 -0.12 -0.23 -0.04 2.70 2.24 2vyeA1 LEU 205 H -0.04 0.24 0.17 -0.55 8.37 8.19 2vyeA1 LEU 205 HA -0.05 0.07 0.55 -0.75 4.35 4.17 2vyeA1 LEU 205 HB2 -0.03 0.10 0.18 -0.04 1.64 1.84 2vyeA1 LEU 205 HB3 -0.04 -0.08 0.27 -0.04 1.64 1.76 2vyeA1 LEU 205 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 2vyeA1 LEU 205 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2vyeA1 LEU 205 HD23 -0.03 0.06 -0.34 -0.04 0.89 0.54 2vyeA1 ILE 206 H -0.10 0.34 0.04 -0.55 8.25 7.97 2vyeA1 ILE 206 HA -0.14 0.14 0.81 -0.75 4.18 4.24 2vyeA1 ILE 206 HB -0.26 -0.06 -0.12 -0.04 1.89 1.42 2vyeA1 ILE 206 HG12 -0.27 -0.00 -0.22 -0.04 1.49 0.96 2vyeA1 ILE 206 HG13 -0.22 0.25 -0.24 -0.04 1.21 0.97 2vyeA1 ILE 206 HG23 -0.44 -0.02 -0.22 -0.04 0.93 0.21 2vyeA1 ILE 206 HD13 -0.87 0.01 -0.09 -0.04 0.88 -0.12 2vyeA1 ILE 207 H -0.10 0.93 0.40 -0.55 8.25 8.93 2vyeA1 ILE 207 HA -0.04 0.24 1.36 -0.75 4.18 4.99 2vyeA1 ILE 207 HB -0.08 0.02 0.13 -0.04 1.89 1.92 2vyeA1 ILE 207 HG12 -0.03 0.05 -0.25 -0.04 1.49 1.21 2vyeA1 ILE 207 HG13 -0.05 0.06 -0.34 -0.04 1.21 0.85 2vyeA1 ILE 207 HG23 -0.02 -0.05 -0.22 -0.04 0.93 0.60 2vyeA1 ILE 207 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.68 2vyeA1 VAL 208 H -0.01 0.88 0.50 -0.55 8.24 9.05 2vyeA1 VAL 208 HA -0.14 0.18 1.09 -0.75 4.13 4.50 2vyeA1 VAL 208 HB 0.01 0.01 -0.11 -0.04 2.12 2.00 2vyeA1 VAL 208 HG13 0.09 -0.01 0.03 -0.04 0.97 1.04 2vyeA1 VAL 208 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 2vyeA1 ALA 209 H -0.10 1.03 0.51 -0.55 8.40 9.29 2vyeA1 ALA 209 HA 0.06 0.26 1.10 -0.75 4.34 5.01 2vyeA1 ALA 209 HB3 0.26 -0.06 0.04 -0.04 1.41 1.60 2vyeA1 ALA 210 H 0.05 0.42 0.39 -0.55 8.40 8.72 2vyeA1 ALA 210 HA 0.05 0.06 0.44 -0.75 4.34 4.13 2vyeA1 ALA 210 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 2vyeA1 ARG 211 H -0.00 0.23 0.19 -0.55 8.46 8.32 2vyeA1 ARG 211 HA -0.03 0.01 0.60 -0.75 4.34 4.16 2vyeA1 ARG 211 HB2 -0.01 0.07 0.08 -0.04 1.90 1.99 2vyeA1 ARG 211 HB3 -0.03 0.04 0.03 -0.04 1.80 1.81 2vyeA1 ARG 211 HG2 -0.03 -0.12 -0.06 -0.04 1.67 1.42 2vyeA1 ARG 211 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 2vyeA1 ARG 211 HD2 -0.02 -0.01 -0.27 -0.04 3.22 2.88 2vyeA1 ARG 211 HD3 -0.02 0.07 -0.02 -0.04 3.22 3.21 2vyeA1 PRO 212 HA -0.07 0.01 0.46 -0.51 4.44 4.32 2vyeA1 PRO 212 HB2 -0.03 0.09 0.12 -0.04 2.28 2.41 2vyeA1 PRO 212 HB3 -0.04 -0.04 0.29 -0.04 2.02 2.20 2vyeA1 PRO 212 HG2 -0.03 0.07 0.19 -0.04 2.03 2.22 2vyeA1 PRO 212 HG3 -0.05 0.34 0.38 -0.04 2.03 2.66 2vyeA1 PRO 212 HD2 -0.03 0.18 0.05 -0.04 3.68 3.85 2vyeA1 PRO 212 HD3 -0.04 -0.03 0.09 -0.04 3.65 3.64 2vyeA1 SER 213 H -0.04 0.17 0.20 -0.55 8.46 8.25 2vyeA1 SER 213 HA -0.03 0.08 0.34 -0.75 4.49 4.12 2vyeA1 SER 213 HB2 -0.06 0.34 0.31 -0.04 3.95 4.50 2vyeA1 SER 213 HB3 -0.07 0.03 0.22 -0.04 3.93 4.07 2vyeA1 VAL 214 H -0.04 0.01 -0.17 -0.55 8.24 7.49 2vyeA1 VAL 214 HA -0.03 -0.03 0.26 -0.75 4.13 3.58 2vyeA1 VAL 214 HB 0.01 0.21 -0.10 -0.04 2.12 2.20 2vyeA1 VAL 214 HG13 0.04 -0.03 0.08 -0.04 0.97 1.02 2vyeA1 VAL 214 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.78 2vyeA1 GLY 215 H -0.06 0.23 -1.06 -0.55 8.43 6.99 2vyeA1 GLY 215 HA2 -0.10 0.08 0.23 -0.51 4.01 3.70 2vyeA1 GLY 215 HA3 -0.08 0.11 0.19 -0.51 4.01 3.72 2vyeA1 LYS 216 H -0.00 -0.06 -0.93 -0.55 8.42 6.87 2vyeA1 LYS 216 HA 0.05 0.16 0.44 -0.75 4.32 4.22 2vyeA1 LYS 216 HB2 0.03 0.04 -0.14 -0.04 1.87 1.75 2vyeA1 LYS 216 HB3 -0.01 0.06 -0.13 -0.04 1.79 1.67 2vyeA1 LYS 216 HG2 0.02 -0.27 0.03 -0.04 1.46 1.21 2vyeA1 LYS 216 HG3 0.01 0.00 -0.16 -0.04 1.46 1.27 2vyeA1 LYS 216 HD2 -0.14 -0.01 -0.08 -0.04 1.69 1.42 2vyeA1 LYS 216 HD3 -0.07 0.08 -0.12 -0.04 1.68 1.53 2vyeA1 LYS 216 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.86 2vyeA1 LYS 216 HE3 -0.17 0.03 -0.03 -0.04 2.99 2.78 2vyeA1 THR 217 H 0.04 0.15 0.02 -0.55 8.28 7.95 2vyeA1 THR 217 HA 0.09 -0.03 0.32 -0.75 4.39 4.02 2vyeA1 THR 217 HB 0.08 0.10 0.04 -0.04 4.32 4.50 2vyeA1 THR 217 HG23 0.09 -0.00 -0.04 -0.04 1.22 1.22 2vyeA1 ALA 218 H 0.13 0.28 -0.42 -0.55 8.40 7.85 2vyeA1 ALA 218 HA 0.18 0.06 0.32 -0.75 4.34 4.14 2vyeA1 ALA 218 HB3 0.37 0.05 -0.09 -0.04 1.41 1.69 2vyeA1 PHE 219 H 0.21 0.26 -0.24 -0.55 8.34 8.02 2vyeA1 PHE 219 HA -0.49 0.05 0.24 -0.75 4.62 3.66 2vyeA1 PHE 219 HB2 -0.53 0.06 0.03 -0.04 3.15 2.67 2vyeA1 PHE 219 HB3 -0.15 0.02 0.07 -0.04 3.06 2.96 2vyeA1 PHE 219 HD2 -0.69 0.00 -0.24 -0.04 7.28 6.31 2vyeA1 PHE 219 HE2 -0.25 -0.01 -0.15 -0.04 7.38 6.93 2vyeA1 PHE 219 HZ -0.12 -0.01 -0.12 -0.04 7.32 7.02 2vyeA1 ALA 220 H 0.14 0.48 -0.22 -0.55 8.40 8.25 2vyeA1 ALA 220 HA 0.04 0.06 0.35 -0.75 4.34 4.04 2vyeA1 ALA 220 HB3 0.11 -0.01 -0.06 -0.04 1.41 1.41 2vyeA1 LEU 221 H 0.06 0.50 -0.08 -0.55 8.37 8.30 2vyeA1 LEU 221 HA 0.03 -0.03 0.32 -0.75 4.35 3.91 2vyeA1 LEU 221 HB2 0.08 0.22 0.20 -0.04 1.64 2.09 2vyeA1 LEU 221 HB3 0.05 0.01 -0.05 -0.04 1.64 1.61 2vyeA1 LEU 221 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 2vyeA1 LEU 221 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 2vyeA1 LEU 221 HD23 0.07 0.00 -0.09 -0.04 0.89 0.84 2vyeA1 ASN 222 H 0.03 0.78 -0.12 -0.55 8.53 8.67 2vyeA1 ASN 222 HA 0.03 -0.02 0.29 -0.75 4.76 4.31 2vyeA1 ASN 222 HB2 -0.07 0.07 -0.01 -0.04 2.88 2.83 2vyeA1 ASN 222 HB3 0.19 -0.02 0.03 -0.04 2.79 2.94 2vyeA1 ASN 222 HD21 0.16 0.13 0.05 -0.04 7.03 7.32 2vyeA1 ASN 222 HD22 0.09 -0.22 -0.06 -0.04 7.74 7.51 2vyeA1 ILE 223 H -0.11 0.38 -0.81 -0.55 8.25 7.16 2vyeA1 ILE 223 HA -0.05 0.09 0.51 -0.75 4.18 3.98 2vyeA1 ILE 223 HB -0.03 0.00 0.24 -0.04 1.89 2.06 2vyeA1 ILE 223 HG12 -0.30 -0.04 -0.05 -0.04 1.49 1.05 2vyeA1 ILE 223 HG13 -0.69 0.49 0.08 -0.04 1.21 1.04 2vyeA1 ILE 223 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.73 2vyeA1 ILE 223 HD13 -0.06 -0.06 -0.10 -0.04 0.88 0.62 2vyeA1 ALA 224 H 0.00 0.49 0.15 -0.55 8.40 8.50 2vyeA1 ALA 224 HA 0.02 -0.01 0.27 -0.75 4.34 3.87 2vyeA1 ALA 224 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 2vyeA1 GLN 225 H -0.01 0.90 -0.58 -0.55 8.47 8.23 2vyeA1 GLN 225 HA -0.01 -0.02 0.27 -0.75 4.36 3.85 2vyeA1 GLN 225 HB2 0.00 -0.03 -0.13 -0.04 2.15 1.95 2vyeA1 GLN 225 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 2vyeA1 GLN 225 HG2 -0.03 0.04 -0.28 -0.04 2.40 2.10 2vyeA1 GLN 225 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 2vyeA1 GLN 225 HE21 0.05 0.02 -0.04 -0.04 6.97 6.95 2vyeA1 GLN 225 HE22 0.03 0.02 -0.30 -0.04 7.69 7.39 2vyeA1 ASN 226 H -0.08 0.67 0.05 -0.55 8.53 8.62 2vyeA1 ASN 226 HA -0.11 -0.03 0.42 -0.75 4.76 4.28 2vyeA1 ASN 226 HB2 -0.31 0.12 0.15 -0.04 2.88 2.80 2vyeA1 ASN 226 HB3 -0.30 -0.12 0.08 -0.04 2.79 2.41 2vyeA1 ASN 226 HD21 -0.09 -0.07 0.08 -0.04 7.03 6.91 2vyeA1 ASN 226 HD22 -0.54 0.01 0.03 -0.04 7.74 7.20 2vyeA1 VAL 227 H -0.07 0.57 -0.87 -0.55 8.24 7.32 2vyeA1 VAL 227 HA -0.07 -0.00 0.48 -0.75 4.13 3.78 2vyeA1 VAL 227 HB -0.01 0.19 0.01 -0.04 2.12 2.27 2vyeA1 VAL 227 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 2vyeA1 VAL 227 HG23 -0.03 0.07 -0.23 -0.04 0.95 0.72 2vyeA1 ALA 228 H -0.03 0.46 0.08 -0.55 8.40 8.37 2vyeA1 ALA 228 HA -0.01 0.20 0.55 -0.75 4.34 4.33 2vyeA1 ALA 228 HB3 0.01 -0.10 0.03 -0.04 1.41 1.31 2vyeA1 THR 229 H -0.04 0.28 -0.23 -0.55 8.28 7.74 2vyeA1 THR 229 HA -0.02 0.09 0.47 -0.75 4.39 4.18 2vyeA1 THR 229 HB -0.05 -0.02 -0.06 -0.04 4.32 4.15 2vyeA1 THR 229 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.05 2vyeA1 LYS 230 H -0.06 0.25 -0.02 -0.55 8.42 8.03 2vyeA1 LYS 230 HA -0.04 0.09 0.62 -0.75 4.32 4.24 2vyeA1 LYS 230 HB2 -0.07 0.04 0.20 -0.04 1.87 2.00 2vyeA1 LYS 230 HB3 -0.05 -0.08 0.02 -0.04 1.79 1.64 2vyeA1 LYS 230 HG2 -0.06 -0.02 -0.00 -0.04 1.46 1.34 2vyeA1 LYS 230 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.35 2vyeA1 LYS 230 HD2 -0.13 0.05 0.08 -0.04 1.69 1.65 2vyeA1 LYS 230 HD3 -0.09 -0.08 0.03 -0.04 1.68 1.50 2vyeA1 LYS 230 HE2 -0.08 -0.01 0.03 -0.04 2.99 2.89 2vyeA1 LYS 230 HE3 -0.11 0.03 0.07 -0.04 2.99 2.93 2vyeA1 THR 231 H -0.05 0.11 0.12 -0.55 8.28 7.91 2vyeA1 THR 231 HA -0.02 -0.04 0.42 -0.75 4.39 3.99 2vyeA1 THR 231 HB -0.02 -0.08 0.18 -0.04 4.32 4.36 2vyeA1 THR 231 HG23 -0.04 0.15 0.21 -0.04 1.22 1.51 2vyeA1 ASN 232 H -0.01 0.03 0.15 -0.55 8.53 8.14 2vyeA1 ASN 232 HA -0.01 0.40 0.90 -0.75 4.76 5.29 2vyeA1 ASN 232 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 2vyeA1 ASN 232 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 2vyeA1 ASN 232 HD21 -0.00 -0.02 0.06 -0.04 7.03 7.03 2vyeA1 ASN 232 HD22 -0.01 -0.01 0.24 -0.04 7.74 7.92 2vyeA1 GLU 233 H -0.01 -0.02 -0.23 -0.55 8.60 7.79 2vyeA1 GLU 233 HA -0.03 0.13 0.54 -0.75 4.29 4.18 2vyeA1 GLU 233 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.01 2vyeA1 GLU 233 HB3 -0.02 -0.02 -0.09 -0.04 1.99 1.82 2vyeA1 GLU 233 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.31 2vyeA1 GLU 233 HG3 -0.02 0.11 -0.01 -0.04 2.34 2.38 2vyeA1 ASN 234 H -0.07 0.27 0.12 -0.55 8.53 8.30 2vyeA1 ASN 234 HA -0.06 0.27 0.90 -0.75 4.76 5.11 2vyeA1 ASN 234 HB2 -0.22 0.80 0.31 -0.04 2.88 3.73 2vyeA1 ASN 234 HB3 -0.51 -0.14 -0.01 -0.04 2.79 2.09 2vyeA1 ASN 234 HD21 -0.03 0.01 -0.15 -0.04 7.03 6.82 2vyeA1 ASN 234 HD22 -0.13 -0.01 -0.09 -0.04 7.74 7.47 2vyeA1 VAL 235 H -0.03 0.59 0.31 -0.55 8.24 8.56 2vyeA1 VAL 235 HA -0.05 0.07 1.15 -0.75 4.13 4.54 2vyeA1 VAL 235 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 2vyeA1 VAL 235 HG13 0.01 -0.06 -0.14 -0.04 0.97 0.74 2vyeA1 VAL 235 HG23 -0.00 0.09 -0.19 -0.04 0.95 0.80 2vyeA1 ALA 236 H -0.04 0.41 0.11 -0.55 8.40 8.34 2vyeA1 ALA 236 HA -0.05 0.37 1.09 -0.75 4.34 4.99 2vyeA1 ALA 236 HB3 -0.13 -0.01 0.07 -0.04 1.41 1.30 2vyeA1 ILE 237 H -0.18 0.65 0.21 -0.55 8.25 8.38 2vyeA1 ILE 237 HA -0.05 0.28 1.06 -0.75 4.18 4.71 2vyeA1 ILE 237 HB -0.05 -0.09 0.06 -0.04 1.89 1.77 2vyeA1 ILE 237 HG12 -0.00 0.06 -0.28 -0.04 1.49 1.22 2vyeA1 ILE 237 HG13 -0.02 -0.02 -0.47 -0.04 1.21 0.66 2vyeA1 ILE 237 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2vyeA1 ILE 237 HD13 0.01 0.01 -0.17 -0.04 0.88 0.68 2vyeA1 PHE 238 H 0.11 0.66 0.19 -0.55 8.34 8.75 2vyeA1 PHE 238 HA 0.02 0.41 0.98 -0.75 4.62 5.28 2vyeA1 PHE 238 HB2 0.02 -0.10 0.16 -0.04 3.15 3.19 2vyeA1 PHE 238 HB3 0.01 -0.01 0.12 -0.04 3.06 3.13 2vyeA1 PHE 238 HD2 0.01 0.04 -0.16 -0.04 7.28 7.13 2vyeA1 PHE 238 HE2 0.01 0.01 -0.13 -0.04 7.38 7.23 2vyeA1 PHE 238 HZ 0.02 0.04 -0.12 -0.04 7.32 7.22 2vyeA1 SER 239 H 0.07 0.31 -0.08 -0.55 8.46 8.21 2vyeA1 SER 239 HA 0.11 0.01 0.87 -0.75 4.49 4.73 2vyeA1 SER 239 HB2 0.07 -0.03 0.02 -0.04 3.95 3.97 2vyeA1 SER 239 HB3 0.05 0.17 0.15 -0.04 3.93 4.26 2vyeA1 LEU 240 H 0.06 0.32 0.15 -0.55 8.37 8.35 2vyeA1 LEU 240 HA 0.05 0.22 0.23 -0.75 4.35 4.09 2vyeA1 LEU 240 HB2 -0.08 -0.09 0.14 -0.04 1.64 1.56 2vyeA1 LEU 240 HB3 -0.03 0.28 0.02 -0.04 1.64 1.86 2vyeA1 LEU 240 HG 0.01 0.08 0.02 -0.04 1.64 1.70 2vyeA1 LEU 240 HD13 -0.09 -0.05 -0.11 -0.04 0.93 0.64 2vyeA1 LEU 240 HD23 0.06 -0.01 -0.24 -0.04 0.89 0.66 2vyeA1 GLU 241 H 0.04 0.03 -0.01 -0.55 8.60 8.11 2vyeA1 GLU 241 HA 0.04 0.13 0.41 -0.75 4.29 4.11 2vyeA1 GLU 241 HB2 0.13 0.00 0.11 -0.04 2.09 2.29 2vyeA1 GLU 241 HB3 0.16 -0.07 0.02 -0.04 1.99 2.06 2vyeA1 GLU 241 HG2 0.10 -0.01 -0.06 -0.04 2.34 2.32 2vyeA1 GLU 241 HG3 0.09 0.05 0.07 -0.04 2.34 2.50 2vyeA1 MET 242 H 0.07 -0.03 -0.38 -0.55 8.47 7.58 2vyeA1 MET 242 HA 0.05 0.17 0.96 -0.75 4.52 4.94 2vyeA1 MET 242 HB2 0.07 -0.06 -0.07 -0.04 2.15 2.05 2vyeA1 MET 242 HB3 0.06 -0.03 -0.00 -0.04 2.03 2.02 2vyeA1 MET 242 HG2 0.04 0.09 -0.23 -0.04 2.63 2.49 2vyeA1 MET 242 HG3 0.04 -0.03 -0.02 -0.04 2.56 2.51 2vyeA1 MET 242 HE3 0.06 -0.01 -0.08 -0.04 2.10 2.03 2vyeA1 SER 243 H 0.03 0.07 0.13 -0.55 8.46 8.15 2vyeA1 SER 243 HA 0.03 0.28 0.60 -0.75 4.49 4.64 2vyeA1 SER 243 HB2 0.02 -0.13 0.06 -0.04 3.95 3.86 2vyeA1 SER 243 HB3 0.02 0.16 0.10 -0.04 3.93 4.17 2vyeA1 ALA 244 H 0.01 0.20 0.14 -0.55 8.40 8.21 2vyeA1 ALA 244 HA -0.00 0.09 0.33 -0.75 4.34 4.01 2vyeA1 ALA 244 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2vyeA1 GLN 245 H 0.00 0.14 -0.02 -0.55 8.47 8.04 2vyeA1 GLN 245 HA -0.01 0.11 0.45 -0.75 4.36 4.16 2vyeA1 GLN 245 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 2vyeA1 GLN 245 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 2vyeA1 GLN 245 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 2vyeA1 GLN 245 HG3 -0.00 -0.05 0.06 -0.04 2.39 2.35 2vyeA1 GLN 245 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.97 2vyeA1 GLN 245 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.61 2vyeA1 GLN 246 H 0.01 0.01 -0.46 -0.55 8.47 7.49 2vyeA1 GLN 246 HA 0.02 0.07 0.30 -0.75 4.36 3.99 2vyeA1 GLN 246 HB2 0.02 -0.06 0.11 -0.04 2.15 2.18 2vyeA1 GLN 246 HB3 0.03 0.03 -0.08 -0.04 2.02 1.96 2vyeA1 GLN 246 HG2 0.02 0.05 0.03 -0.04 2.40 2.46 2vyeA1 GLN 246 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 2vyeA1 GLN 246 HE21 0.03 0.07 0.04 -0.04 6.97 7.06 2vyeA1 GLN 246 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 2vyeA1 LEU 247 H 0.02 0.67 -0.30 -0.55 8.37 8.22 2vyeA1 LEU 247 HA 0.03 0.00 0.40 -0.75 4.35 4.03 2vyeA1 LEU 247 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.58 2vyeA1 LEU 247 HB3 0.01 0.24 0.09 -0.04 1.64 1.95 2vyeA1 LEU 247 HG 0.03 -0.06 -0.06 -0.04 1.64 1.51 2vyeA1 LEU 247 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2vyeA1 LEU 247 HD23 0.01 0.01 -0.32 -0.04 0.89 0.55 2vyeA1 VAL 248 H 0.00 0.33 -0.07 -0.55 8.24 7.95 2vyeA1 VAL 248 HA -0.00 0.04 0.41 -0.75 4.13 3.83 2vyeA1 VAL 248 HB -0.01 0.05 0.13 -0.04 2.12 2.25 2vyeA1 VAL 248 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 2vyeA1 VAL 248 HG23 -0.01 0.06 0.01 -0.04 0.95 0.96 2vyeA1 MET 249 H 0.00 0.55 -0.36 -0.55 8.47 8.12 2vyeA1 MET 249 HA -0.01 0.01 0.32 -0.75 4.52 4.08 2vyeA1 MET 249 HB2 0.01 0.12 0.11 -0.04 2.15 2.35 2vyeA1 MET 249 HB3 0.01 -0.01 -0.12 -0.04 2.03 1.87 2vyeA1 MET 249 HG2 -0.02 -0.00 -0.03 -0.04 2.63 2.54 2vyeA1 MET 249 HG3 -0.01 -0.01 -0.04 -0.04 2.56 2.45 2vyeA1 MET 249 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.96 2vyeA1 ARG 250 H 0.03 0.31 -0.26 -0.55 8.46 7.98 2vyeA1 ARG 250 HA 0.05 0.03 0.56 -0.75 4.34 4.23 2vyeA1 ARG 250 HB2 0.05 0.11 0.15 -0.04 1.90 2.17 2vyeA1 ARG 250 HB3 0.08 0.01 0.05 -0.04 1.80 1.90 2vyeA1 ARG 250 HG2 0.04 0.22 0.10 -0.04 1.67 1.99 2vyeA1 ARG 250 HG3 0.07 -0.09 -0.02 -0.04 1.67 1.59 2vyeA1 ARG 250 HD2 0.05 0.01 -0.06 -0.04 3.22 3.18 2vyeA1 ARG 250 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.15 2vyeA1 MET 251 H 0.02 0.41 -0.04 -0.55 8.47 8.32 2vyeA1 MET 251 HA 0.04 0.13 0.61 -0.75 4.52 4.55 2vyeA1 MET 251 HB2 0.01 0.00 -0.00 -0.04 2.15 2.11 2vyeA1 MET 251 HB3 0.02 -0.03 -0.00 -0.04 2.03 1.98 2vyeA1 MET 251 HG2 0.01 0.03 0.10 -0.04 2.63 2.72 2vyeA1 MET 251 HG3 -0.01 0.05 -0.06 -0.04 2.56 2.50 2vyeA1 MET 251 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.94 2vyeA1 LEU 252 H -0.01 0.71 -0.09 -0.55 8.37 8.44 2vyeA1 LEU 252 HA -0.03 0.02 0.40 -0.75 4.35 3.98 2vyeA1 LEU 252 HB2 -0.03 0.20 0.10 -0.04 1.64 1.87 2vyeA1 LEU 252 HB3 -0.05 -0.01 -0.05 -0.04 1.64 1.49 2vyeA1 LEU 252 HG -0.06 -0.06 0.06 -0.04 1.64 1.53 2vyeA1 LEU 252 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2vyeA1 LEU 252 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 2vyeA1 CYS 253 H 0.00 0.45 -0.30 -0.55 8.50 8.11 2vyeA1 CYS 253 HA -0.02 -0.14 0.45 -0.75 4.58 4.12 2vyeA1 CYS 253 HB2 0.06 0.25 0.21 -0.04 2.97 3.45 2vyeA1 CYS 253 HB3 0.07 -0.07 0.18 -0.04 2.97 3.12 2vyeA1 ALA 254 H 0.03 0.34 -0.19 -0.55 8.40 8.03 2vyeA1 ALA 254 HA 0.04 -0.02 0.37 -0.75 4.34 3.97 2vyeA1 ALA 254 HB3 0.06 0.03 0.16 -0.04 1.41 1.63 2vyeA1 GLU 255 H -0.02 0.77 0.06 -0.55 8.60 8.87 2vyeA1 GLU 255 HA -0.04 0.11 0.55 -0.75 4.29 4.15 2vyeA1 GLU 255 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 2vyeA1 GLU 255 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 2vyeA1 GLU 255 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2vyeA1 GLU 255 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.23 2vyeA1 GLY 256 H -0.08 0.44 -0.22 -0.55 8.43 8.03 2vyeA1 GLY 256 HA2 -0.09 0.12 0.53 -0.51 4.01 4.06 2vyeA1 GLY 256 HA3 -0.10 -0.06 0.22 -0.51 4.01 3.56 2vyeA1 ASN 257 H -0.21 0.45 -0.20 -0.55 8.53 8.02 2vyeA1 ASN 257 HA -0.86 0.04 0.27 -0.75 4.76 3.46 2vyeA1 ASN 257 HB2 -0.31 0.20 0.22 -0.04 2.88 2.96 2vyeA1 ASN 257 HB3 -0.73 -0.14 0.18 -0.04 2.79 2.06 2vyeA1 ASN 257 HD21 -0.10 -0.01 -0.06 -0.04 7.03 6.82 2vyeA1 ASN 257 HD22 -0.14 -0.01 -0.08 -0.04 7.74 7.47 2vyeA1 ILE 258 H -0.19 0.41 0.14 -0.55 8.25 8.06 2vyeA1 ILE 258 HA -0.05 0.14 0.74 -0.75 4.18 4.26 2vyeA1 ILE 258 HB -0.03 -0.04 -0.03 -0.04 1.89 1.76 2vyeA1 ILE 258 HG12 -0.10 0.02 -0.24 -0.04 1.49 1.13 2vyeA1 ILE 258 HG13 -0.12 0.02 -0.30 -0.04 1.21 0.76 2vyeA1 ILE 258 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.60 2vyeA1 ILE 258 HD13 -0.12 0.01 -0.23 -0.04 0.88 0.49 2vyeA1 ASN 259 H 0.11 0.15 0.04 -0.55 8.53 8.28 2vyeA1 ASN 259 HA 0.17 0.43 0.67 -0.75 4.76 5.28 2vyeA1 ASN 259 HB2 0.12 0.08 0.12 -0.04 2.88 3.16 2vyeA1 ASN 259 HB3 0.06 -0.08 0.26 -0.04 2.79 2.99 2vyeA1 ASN 259 HD21 -0.06 -0.01 0.07 -0.04 7.03 6.99 2vyeA1 ASN 259 HD22 -0.09 0.10 0.10 -0.04 7.74 7.80 2vyeA1 ALA 260 H 0.10 0.56 0.06 -0.55 8.40 8.57 2vyeA1 ALA 260 HA 0.01 0.01 0.14 -0.75 4.34 3.74 2vyeA1 ALA 260 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2vyeA1 GLN 261 H 0.02 0.17 -0.39 -0.55 8.47 7.72 2vyeA1 GLN 261 HA 0.02 0.02 0.37 -0.75 4.36 4.01 2vyeA1 GLN 261 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 2vyeA1 GLN 261 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2vyeA1 GLN 261 HG2 0.01 0.02 -0.24 -0.04 2.40 2.15 2vyeA1 GLN 261 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 2vyeA1 GLN 261 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2vyeA1 GLN 261 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2vyeA1 ASN 262 H 0.02 0.39 0.01 -0.55 8.53 8.41 2vyeA1 ASN 262 HA 0.03 0.00 0.36 -0.75 4.76 4.39 2vyeA1 ASN 262 HB2 0.04 0.07 0.22 -0.04 2.88 3.17 2vyeA1 ASN 262 HB3 0.03 -0.07 -0.17 -0.04 2.79 2.54 2vyeA1 ASN 262 HD21 0.04 -0.01 0.07 -0.04 7.03 7.09 2vyeA1 ASN 262 HD22 0.05 -0.12 0.07 -0.04 7.74 7.70 2vyeA1 LEU 263 H 0.00 0.26 -0.69 -0.55 8.37 7.39 2vyeA1 LEU 263 HA -0.04 0.04 0.42 -0.75 4.35 4.02 2vyeA1 LEU 263 HB2 -0.07 -0.08 -0.16 -0.04 1.64 1.29 2vyeA1 LEU 263 HB3 -0.02 0.05 0.10 -0.04 1.64 1.73 2vyeA1 LEU 263 HG -0.05 0.03 -0.32 -0.04 1.64 1.26 2vyeA1 LEU 263 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.62 2vyeA1 LEU 263 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 2vyeA1 ARG 264 H 0.00 0.79 0.20 -0.55 8.46 8.90 2vyeA1 ARG 264 HA 0.00 0.01 0.37 -0.75 4.34 3.96 2vyeA1 ARG 264 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 2vyeA1 ARG 264 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 2vyeA1 ARG 264 HG2 0.01 -0.02 0.18 -0.04 1.67 1.80 2vyeA1 ARG 264 HG3 0.02 0.08 0.02 -0.04 1.67 1.75 2vyeA1 ARG 264 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 2vyeA1 ARG 264 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 2vyeA1 THR 265 H 0.02 0.58 -0.24 -0.55 8.28 8.09 2vyeA1 THR 265 HA 0.02 0.01 0.35 -0.75 4.39 4.02 2vyeA1 THR 265 HB 0.03 -0.00 0.04 -0.04 4.32 4.34 2vyeA1 THR 265 HG23 0.03 -0.02 0.01 -0.04 1.22 1.20 2vyeA1 GLY 266 H 0.02 0.19 -0.65 -0.55 8.43 7.44 2vyeA1 GLY 266 HA2 0.06 0.01 0.34 -0.51 4.01 3.92 2vyeA1 GLY 266 HA3 0.08 0.09 0.64 -0.51 4.01 4.31 2vyeA1 LYS 267 H 0.06 0.05 -0.42 -0.55 8.42 7.56 2vyeA1 LYS 267 HA 0.09 0.05 0.38 -0.75 4.32 4.09 2vyeA1 LYS 267 HB2 0.05 -0.00 0.04 -0.04 1.87 1.91 2vyeA1 LYS 267 HB3 0.05 0.01 0.22 -0.04 1.79 2.02 2vyeA1 LYS 267 HG2 0.05 -0.05 0.11 -0.04 1.46 1.53 2vyeA1 LYS 267 HG3 0.05 0.01 0.02 -0.04 1.46 1.50 2vyeA1 LYS 267 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 2vyeA1 LYS 267 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 2vyeA1 LYS 267 HE2 0.03 -0.04 0.03 -0.04 2.99 2.98 2vyeA1 LYS 267 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 2vyeA1 LEU 268 H 0.26 0.70 -0.16 -0.55 8.37 8.63 2vyeA1 LEU 268 HA 0.12 0.02 0.70 -0.75 4.35 4.44 2vyeA1 LEU 268 HB2 0.74 0.08 0.00 -0.04 1.64 2.42 2vyeA1 LEU 268 HB3 0.05 -0.12 -0.14 -0.04 1.64 1.39 2vyeA1 LEU 268 HG 0.01 0.02 -0.35 -0.04 1.64 1.28 2vyeA1 LEU 268 HD13 -0.72 0.01 -0.07 -0.04 0.93 0.10 2vyeA1 LEU 268 HD23 -0.11 -0.03 -0.35 -0.04 0.89 0.35 2vyeA1 THR 269 H 0.16 -0.01 0.13 -0.55 8.28 8.01 2vyeA1 THR 269 HA 0.12 0.26 0.52 -0.75 4.39 4.54 2vyeA1 THR 269 HB 0.07 0.10 0.23 -0.04 4.32 4.69 2vyeA1 THR 269 HG23 0.07 0.05 0.06 -0.04 1.22 1.36 2vyeA1 PRO 270 HA 0.14 0.23 0.74 -0.51 4.44 5.04 2vyeA1 PRO 270 HB2 0.03 0.07 0.04 -0.04 2.28 2.38 2vyeA1 PRO 270 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 2vyeA1 PRO 270 HG2 0.04 -0.02 0.13 -0.04 2.03 2.14 2vyeA1 PRO 270 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 2vyeA1 PRO 270 HD2 0.06 0.08 0.27 -0.04 3.68 4.05 2vyeA1 PRO 270 HD3 0.04 0.24 0.13 -0.04 3.65 4.01 2vyeA1 GLU 271 H 0.08 0.16 0.09 -0.55 8.60 8.38 2vyeA1 GLU 271 HA 0.06 0.20 0.57 -0.75 4.29 4.37 2vyeA1 GLU 271 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 2vyeA1 GLU 271 HB3 0.03 0.07 -0.05 -0.04 1.99 2.01 2vyeA1 GLU 271 HG2 0.02 0.05 0.03 -0.04 2.34 2.41 2vyeA1 GLU 271 HG3 0.03 0.05 0.06 -0.04 2.34 2.43 2vyeA1 ASP 272 H 0.11 -0.03 -0.22 -0.55 8.40 7.71 2vyeA1 ASP 272 HA 0.01 0.18 0.42 -0.75 4.63 4.48 2vyeA1 ASP 272 HB2 0.13 -0.24 0.14 -0.04 2.71 2.70 2vyeA1 ASP 272 HB3 0.02 0.12 -0.08 -0.04 2.70 2.71 2vyeA1 TRP 273 H 0.32 0.20 -0.60 -0.55 7.97 7.34 2vyeA1 TRP 273 HA -0.00 0.04 0.26 -0.75 4.62 4.16 2vyeA1 TRP 273 HB2 -0.00 0.17 0.17 -0.04 3.23 3.53 2vyeA1 TRP 273 HB3 -0.00 0.07 -0.06 -0.04 3.23 3.20 2vyeA1 TRP 273 HD1 -0.00 0.00 -0.02 -0.04 7.22 7.15 2vyeA1 TRP 273 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.15 2vyeA1 TRP 273 HE3 0.00 0.21 -0.17 -0.04 7.59 7.60 2vyeA1 TRP 273 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 2vyeA1 TRP 273 HZ3 0.00 0.07 0.04 -0.04 7.13 7.20 2vyeA1 TRP 273 HH2 0.00 0.04 0.04 -0.04 7.19 7.23 2vyeA1 GLY 274 H 0.13 0.04 -0.96 -0.55 8.43 7.09 2vyeA1 GLY 274 HA2 0.07 0.06 0.27 -0.51 4.01 3.90 2vyeA1 GLY 274 HA3 0.05 0.09 0.24 -0.51 4.01 3.87 2vyeA1 LYS 275 H -0.01 0.51 0.07 -0.55 8.42 8.43 2vyeA1 LYS 275 HA -0.05 0.06 0.36 -0.75 4.32 3.94 2vyeA1 LYS 275 HB2 -0.07 -0.09 0.11 -0.04 1.87 1.78 2vyeA1 LYS 275 HB3 -0.10 0.08 -0.06 -0.04 1.79 1.67 2vyeA1 LYS 275 HG2 -0.06 0.01 0.10 -0.04 1.46 1.47 2vyeA1 LYS 275 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 2vyeA1 LYS 275 HD2 -0.07 -0.20 -0.02 -0.04 1.69 1.35 2vyeA1 LYS 275 HD3 -0.15 0.41 -0.05 -0.04 1.68 1.86 2vyeA1 LYS 275 HE2 -0.08 0.01 0.06 -0.04 2.99 2.94 2vyeA1 LYS 275 HE3 -0.04 -0.15 0.02 -0.04 2.99 2.78 2vyeA1 LEU 276 H -0.12 0.76 -0.43 -0.55 8.37 8.03 2vyeA1 LEU 276 HA -0.15 -0.06 0.21 -0.75 4.35 3.61 2vyeA1 LEU 276 HB2 -0.32 -0.01 -0.01 -0.04 1.64 1.25 2vyeA1 LEU 276 HB3 -0.43 0.14 0.13 -0.04 1.64 1.44 2vyeA1 LEU 276 HG -0.30 0.02 -0.23 -0.04 1.64 1.09 2vyeA1 LEU 276 HD13 -0.19 -0.03 -0.08 -0.04 0.93 0.59 2vyeA1 LEU 276 HD23 -0.77 -0.01 -0.08 -0.04 0.89 -0.01 2vyeA1 THR 277 H -0.13 1.02 0.11 -0.55 8.28 8.73 2vyeA1 THR 277 HA -0.06 -0.09 0.37 -0.75 4.39 3.85 2vyeA1 THR 277 HB 0.02 -0.09 0.02 -0.04 4.32 4.24 2vyeA1 THR 277 HG23 0.09 -0.03 0.04 -0.04 1.22 1.28 2vyeA1 MET 278 H -0.05 0.64 -0.75 -0.55 8.47 7.75 2vyeA1 MET 278 HA -0.02 -0.01 0.60 -0.75 4.52 4.33 2vyeA1 MET 278 HB2 -0.02 -0.03 -0.14 -0.04 2.15 1.91 2vyeA1 MET 278 HB3 -0.05 0.08 0.16 -0.04 2.03 2.19 2vyeA1 MET 278 HG2 -0.02 -0.05 0.00 -0.04 2.63 2.52 2vyeA1 MET 278 HG3 -0.02 -0.07 -0.06 -0.04 2.56 2.37 2vyeA1 MET 278 HE3 -0.05 0.00 -0.01 -0.04 2.10 2.01 2vyeA1 ALA 279 H -0.07 0.80 0.22 -0.55 8.40 8.80 2vyeA1 ALA 279 HA -0.05 0.01 0.26 -0.75 4.34 3.81 2vyeA1 ALA 279 HB3 -0.06 -0.03 0.13 -0.04 1.41 1.41 2vyeA1 MET 280 H -0.06 0.39 -0.23 -0.55 8.47 8.03 2vyeA1 MET 280 HA -0.04 -0.07 0.25 -0.75 4.52 3.92 2vyeA1 MET 280 HB2 -0.04 0.15 0.04 -0.04 2.15 2.26 2vyeA1 MET 280 HB3 -0.03 -0.03 -0.06 -0.04 2.03 1.87 2vyeA1 MET 280 HG2 -0.04 -0.06 -0.01 -0.04 2.63 2.47 2vyeA1 MET 280 HG3 -0.06 0.02 0.01 -0.04 2.56 2.49 2vyeA1 MET 280 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 2vyeA1 GLY 281 H -0.03 0.35 -0.21 -0.55 8.43 8.00 2vyeA1 GLY 281 HA2 -0.02 -0.08 0.37 -0.51 4.01 3.78 2vyeA1 GLY 281 HA3 -0.02 0.05 0.35 -0.51 4.01 3.88 2vyeA1 SER 282 H -0.03 0.39 -0.15 -0.55 8.46 8.13 2vyeA1 SER 282 HA -0.02 -0.04 0.33 -0.75 4.49 4.01 2vyeA1 SER 282 HB2 -0.03 -0.06 0.10 -0.04 3.95 3.91 2vyeA1 SER 282 HB3 -0.03 0.26 0.21 -0.04 3.93 4.33 2vyeA1 LEU 283 H -0.02 0.00 -0.05 -0.55 8.37 7.75 2vyeA1 LEU 283 HA -0.01 0.01 0.36 -0.75 4.35 3.96 2vyeA1 LEU 283 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 2vyeA1 LEU 283 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.49 2vyeA1 LEU 283 HG -0.03 0.00 0.11 -0.04 1.64 1.69 2vyeA1 LEU 283 HD13 -0.02 -0.05 -0.14 -0.04 0.93 0.68 2vyeA1 LEU 283 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.69 2vyeA1 SER 284 H -0.02 0.69 -0.12 -0.55 8.46 8.46 2vyeA1 SER 284 HA -0.02 -0.11 0.36 -0.75 4.49 3.97 2vyeA1 SER 284 HB2 -0.01 0.07 0.19 -0.04 3.95 4.16 2vyeA1 SER 284 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.83 2vyeA1 ASN 285 H -0.01 0.32 -0.10 -0.55 8.53 8.19 2vyeA1 ASN 285 HA -0.00 0.01 0.47 -0.75 4.76 4.49 2vyeA1 ASN 285 HB2 -0.01 0.08 0.13 -0.04 2.88 3.05 2vyeA1 ASN 285 HB3 -0.00 -0.00 0.13 -0.04 2.79 2.88 2vyeA1 ASN 285 HD21 -0.01 -0.09 0.02 -0.04 7.03 6.91 2vyeA1 ASN 285 HD22 -0.01 0.02 0.03 -0.04 7.74 7.75 2vyeA1 ALA 286 H -0.01 0.19 -0.62 -0.55 8.40 7.41 2vyeA1 ALA 286 HA 0.00 0.20 0.40 -0.75 4.34 4.19 2vyeA1 ALA 286 HB3 -0.00 -0.07 0.04 -0.04 1.41 1.33 2vyeA1 GLY 287 H 0.04 0.21 0.07 -0.55 8.43 8.19 2vyeA1 GLY 287 HA2 0.16 0.19 0.86 -0.51 4.01 4.71 2vyeA1 GLY 287 HA3 0.12 0.06 0.39 -0.51 4.01 4.07 2vyeA1 ILE 288 H 0.06 0.28 -0.02 -0.55 8.25 8.02 2vyeA1 ILE 288 HA 0.14 0.18 0.95 -0.75 4.18 4.69 2vyeA1 ILE 288 HB 0.00 0.01 0.04 -0.04 1.89 1.90 2vyeA1 ILE 288 HG12 0.03 0.05 -0.13 -0.04 1.49 1.39 2vyeA1 ILE 288 HG13 0.03 -0.00 -0.28 -0.04 1.21 0.91 2vyeA1 ILE 288 HG23 0.01 -0.05 -0.23 -0.04 0.93 0.62 2vyeA1 ILE 288 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 2vyeA1 TYR 289 H 0.21 0.57 0.24 -0.55 8.29 8.76 2vyeA1 TYR 289 HA -0.06 0.13 0.97 -0.75 4.56 4.86 2vyeA1 TYR 289 HB2 -0.08 0.10 0.20 -0.04 3.06 3.24 2vyeA1 TYR 289 HB3 -0.08 -0.03 0.03 -0.04 2.98 2.87 2vyeA1 TYR 289 HD2 -0.03 -0.13 -0.43 -0.04 7.15 6.52 2vyeA1 TYR 289 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 2vyeA1 ILE 290 H -0.06 0.17 0.09 -0.55 8.25 7.90 2vyeA1 ILE 290 HA -0.12 0.18 0.92 -0.75 4.18 4.40 2vyeA1 ILE 290 HB -0.04 -0.06 -0.04 -0.04 1.89 1.71 2vyeA1 ILE 290 HG12 -0.03 -0.00 -0.14 -0.04 1.49 1.27 2vyeA1 ILE 290 HG13 -0.05 0.06 0.00 -0.04 1.21 1.18 2vyeA1 ILE 290 HG23 -0.03 -0.02 0.02 -0.04 0.93 0.86 2vyeA1 ILE 290 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2vyeA1 ASP 291 H -0.10 0.39 0.19 -0.55 8.40 8.33 2vyeA1 ASP 291 HA 0.00 -0.01 0.43 -0.75 4.63 4.30 2vyeA1 ASP 291 HB2 -0.05 0.20 -0.01 -0.04 2.71 2.81 2vyeA1 ASP 291 HB3 -0.11 -0.01 0.03 -0.04 2.70 2.57 2vyeA1 ASP 292 H 0.03 0.11 0.07 -0.55 8.40 8.07 2vyeA1 ASP 292 HA 0.07 0.41 0.68 -0.75 4.63 5.03 2vyeA1 ASP 292 HB2 0.03 0.15 0.15 -0.04 2.71 3.00 2vyeA1 ASP 292 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 2vyeA1 THR 293 H 0.09 -0.03 -0.26 -0.55 8.28 7.52 2vyeA1 THR 293 HA 0.03 0.06 0.36 -0.75 4.39 4.09 2vyeA1 THR 293 HB 0.08 -0.03 -0.10 -0.04 4.32 4.23 2vyeA1 THR 293 HG23 0.02 -0.04 -0.25 -0.04 1.22 0.91 2vyeA1 PRO 294 HA 0.01 0.16 0.41 -0.51 4.44 4.51 2vyeA1 PRO 294 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 2vyeA1 PRO 294 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 2vyeA1 PRO 294 HG2 0.00 -0.04 0.07 -0.04 2.03 2.02 2vyeA1 PRO 294 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2vyeA1 PRO 294 HD2 0.02 0.01 0.16 -0.04 3.68 3.83 2vyeA1 PRO 294 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 2vyeA1 SER 295 H -0.00 0.16 -0.27 -0.55 8.46 7.80 2vyeA1 SER 295 HA -0.04 0.11 0.49 -0.75 4.49 4.30 2vyeA1 SER 295 HB2 -0.04 -0.07 0.03 -0.04 3.95 3.83 2vyeA1 SER 295 HB3 -0.04 0.23 0.16 -0.04 3.93 4.24 2vyeA1 ILE 296 H -0.06 0.20 0.12 -0.55 8.25 7.97 2vyeA1 ILE 296 HA -0.03 0.25 0.98 -0.75 4.18 4.62 2vyeA1 ILE 296 HB -0.11 0.03 -0.07 -0.04 1.89 1.69 2vyeA1 ILE 296 HG12 0.01 -0.02 -0.37 -0.04 1.49 1.07 2vyeA1 ILE 296 HG13 -0.04 0.04 -0.10 -0.04 1.21 1.07 2vyeA1 ILE 296 HG23 -0.02 -0.04 0.05 -0.04 0.93 0.89 2vyeA1 ILE 296 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 2vyeA1 ARG 297 H -0.05 0.13 0.20 -0.55 8.46 8.19 2vyeA1 ARG 297 HA -0.06 0.49 0.92 -0.75 4.34 4.94 2vyeA1 ARG 297 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.96 2vyeA1 ARG 297 HB3 -0.04 -0.16 0.14 -0.04 1.80 1.70 2vyeA1 ARG 297 HG2 -0.03 0.21 -0.05 -0.04 1.67 1.76 2vyeA1 ARG 297 HG3 -0.03 0.02 -0.07 -0.04 1.67 1.55 2vyeA1 ARG 297 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 2vyeA1 ARG 297 HD3 -0.02 -0.08 0.05 -0.04 3.22 3.13 2vyeA1 VAL 298 H -0.06 0.29 0.20 -0.55 8.24 8.13 2vyeA1 VAL 298 HA -0.10 0.09 0.35 -0.75 4.13 3.72 2vyeA1 VAL 298 HB -0.06 0.04 0.12 -0.04 2.12 2.18 2vyeA1 VAL 298 HG13 -0.04 0.02 0.07 -0.04 0.97 0.98 2vyeA1 VAL 298 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 2vyeA1 SER 299 H -0.04 0.04 -0.32 -0.55 8.46 7.59 2vyeA1 SER 299 HA -0.03 0.13 0.35 -0.75 4.49 4.19 2vyeA1 SER 299 HB2 -0.02 0.08 -0.03 -0.04 3.95 3.95 2vyeA1 SER 299 HB3 -0.02 0.06 0.07 -0.04 3.93 4.00 2vyeA1 ASP 300 H -0.05 0.35 -0.29 -0.55 8.40 7.87 2vyeA1 ASP 300 HA -0.01 0.15 0.67 -0.75 4.63 4.69 2vyeA1 ASP 300 HB2 -0.04 0.02 0.13 -0.04 2.71 2.78 2vyeA1 ASP 300 HB3 0.00 0.05 -0.00 -0.04 2.70 2.70 2vyeA1 ILE 301 H -0.12 0.37 -0.01 -0.55 8.25 7.93 2vyeA1 ILE 301 HA -0.20 0.03 0.24 -0.75 4.18 3.49 2vyeA1 ILE 301 HB -0.16 0.10 0.04 -0.04 1.89 1.83 2vyeA1 ILE 301 HG12 -0.76 0.00 -0.07 -0.04 1.49 0.61 2vyeA1 ILE 301 HG13 -0.26 0.06 -0.10 -0.04 1.21 0.86 2vyeA1 ILE 301 HG23 -0.29 0.00 -0.15 -0.04 0.93 0.46 2vyeA1 ILE 301 HD13 -0.27 -0.01 -0.13 -0.04 0.88 0.44 2vyeA1 ARG 302 H -0.04 0.31 -0.57 -0.55 8.46 7.60 2vyeA1 ARG 302 HA 0.00 0.04 0.46 -0.75 4.34 4.09 2vyeA1 ARG 302 HB2 -0.02 0.02 0.04 -0.04 1.90 1.90 2vyeA1 ARG 302 HB3 -0.01 0.09 0.08 -0.04 1.80 1.91 2vyeA1 ARG 302 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.50 2vyeA1 ARG 302 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 2vyeA1 ARG 302 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2vyeA1 ARG 302 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 2vyeA1 ALA 303 H 0.00 0.30 -0.03 -0.55 8.40 8.13 2vyeA1 ALA 303 HA 0.02 0.02 0.30 -0.75 4.34 3.92 2vyeA1 ALA 303 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2vyeA1 LYS 304 H 0.06 0.43 -0.41 -0.55 8.42 7.95 2vyeA1 LYS 304 HA 0.06 0.10 0.62 -0.75 4.32 4.35 2vyeA1 LYS 304 HB2 0.21 0.03 -0.04 -0.04 1.87 2.03 2vyeA1 LYS 304 HB3 0.13 0.01 -0.04 -0.04 1.79 1.85 2vyeA1 LYS 304 HG2 0.07 0.02 -0.08 -0.04 1.46 1.43 2vyeA1 LYS 304 HG3 0.07 0.03 -0.08 -0.04 1.46 1.44 2vyeA1 LYS 304 HD2 0.19 -0.05 -0.14 -0.04 1.69 1.66 2vyeA1 LYS 304 HD3 0.13 0.04 -0.07 -0.04 1.68 1.74 2vyeA1 LYS 304 HE2 0.06 0.04 -0.05 -0.04 2.99 2.99 2vyeA1 LYS 304 HE3 0.06 -0.04 -0.07 -0.04 2.99 2.89 2vyeA1 CYS 305 H 0.09 0.45 -0.03 -0.55 8.50 8.46 2vyeA1 CYS 305 HA 0.07 0.05 0.46 -0.75 4.58 4.41 2vyeA1 CYS 305 HB2 0.05 -0.04 0.22 -0.04 2.97 3.15 2vyeA1 CYS 305 HB3 0.06 0.00 -0.00 -0.04 2.97 2.99 2vyeA1 ARG 306 H 0.03 0.48 0.08 -0.55 8.46 8.50 2vyeA1 ARG 306 HA 0.01 0.03 0.30 -0.75 4.34 3.92 2vyeA1 ARG 306 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 2vyeA1 ARG 306 HB3 0.01 0.13 0.02 -0.04 1.80 1.93 2vyeA1 ARG 306 HG2 0.01 0.02 -0.34 -0.04 1.67 1.32 2vyeA1 ARG 306 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 2vyeA1 ARG 306 HD2 0.00 -0.04 -0.08 -0.04 3.22 3.07 2vyeA1 ARG 306 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.08 2vyeA1 ARG 307 H 0.03 0.32 -0.44 -0.55 8.46 7.81 2vyeA1 ARG 307 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2vyeA1 ARG 307 HB2 0.03 0.09 0.18 -0.04 1.90 2.16 2vyeA1 ARG 307 HB3 0.03 -0.06 -0.02 -0.04 1.80 1.71 2vyeA1 ARG 307 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 2vyeA1 ARG 307 HG3 0.02 0.19 0.15 -0.04 1.67 1.99 2vyeA1 ARG 307 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 2vyeA1 ARG 307 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2vyeA1 LEU 308 H 0.02 0.45 -0.33 -0.55 8.37 7.96 2vyeA1 LEU 308 HA 0.02 0.02 0.49 -0.75 4.35 4.13 2vyeA1 LEU 308 HB2 0.02 0.10 0.13 -0.04 1.64 1.85 2vyeA1 LEU 308 HB3 -0.05 0.10 0.14 -0.04 1.64 1.80 2vyeA1 LEU 308 HG -0.17 -0.17 -0.26 -0.04 1.64 1.00 2vyeA1 LEU 308 HD13 0.12 -0.00 0.02 -0.04 0.93 1.03 2vyeA1 LEU 308 HD23 -0.51 0.01 -0.13 -0.04 0.89 0.22 2vyeA1 LYS 309 H -0.02 0.48 -0.04 -0.55 8.42 8.29 2vyeA1 LYS 309 HA -0.04 -0.30 0.42 -0.75 4.32 3.64 2vyeA1 LYS 309 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.90 2vyeA1 LYS 309 HB3 -0.01 0.13 0.12 -0.04 1.79 1.98 2vyeA1 LYS 309 HG2 -0.01 0.04 -0.20 -0.04 1.46 1.24 2vyeA1 LYS 309 HG3 -0.02 0.02 0.09 -0.04 1.46 1.51 2vyeA1 LYS 309 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.59 2vyeA1 LYS 309 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 2vyeA1 LYS 309 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2vyeA1 LYS 309 HE3 -0.01 0.14 -0.02 -0.04 2.99 3.06 2vyeA1 GLN 310 H -0.00 0.34 -0.37 -0.55 8.47 7.89 2vyeA1 GLN 310 HA -0.00 0.07 0.33 -0.75 4.36 4.00 2vyeA1 GLN 310 HB2 0.00 0.04 0.07 -0.04 2.15 2.23 2vyeA1 GLN 310 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 2vyeA1 GLN 310 HG2 0.00 -0.06 0.00 -0.04 2.40 2.31 2vyeA1 GLN 310 HG3 -0.00 0.01 -0.05 -0.04 2.39 2.31 2vyeA1 GLN 310 HE21 0.00 -0.11 -0.02 -0.04 6.97 6.80 2vyeA1 GLN 310 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 2vyeA1 GLU 311 H 0.00 0.20 -0.35 -0.55 8.60 7.91 2vyeA1 GLU 311 HA 0.01 0.03 0.66 -0.75 4.29 4.24 2vyeA1 GLU 311 HB2 0.02 0.02 0.12 -0.04 2.09 2.22 2vyeA1 GLU 311 HB3 0.03 -0.09 0.28 -0.04 1.99 2.17 2vyeA1 GLU 311 HG2 0.05 0.01 -0.10 -0.04 2.34 2.25 2vyeA1 GLU 311 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 2vyeA1 SER 312 H -0.00 0.24 0.17 -0.55 8.46 8.32 2vyeA1 SER 312 HA 0.01 0.17 0.86 -0.75 4.49 4.77 2vyeA1 SER 312 HB2 -0.04 -0.11 0.09 -0.04 3.95 3.86 2vyeA1 SER 312 HB3 0.02 0.06 -0.05 -0.04 3.93 3.92 2vyeA1 GLY 313 H -0.09 -0.01 -0.10 -0.55 8.43 7.68 2vyeA1 GLY 313 HA2 -0.04 0.10 0.36 -0.51 4.01 3.92 2vyeA1 GLY 313 HA3 -0.05 0.15 0.68 -0.51 4.01 4.27 2vyeA1 LEU 314 H -0.05 0.14 0.18 -0.55 8.37 8.09 2vyeA1 LEU 314 HA -0.13 0.11 0.65 -0.75 4.35 4.23 2vyeA1 LEU 314 HB2 -0.06 -0.14 0.08 -0.04 1.64 1.48 2vyeA1 LEU 314 HB3 -0.03 0.11 0.02 -0.04 1.64 1.69 2vyeA1 LEU 314 HG -0.09 0.00 -0.01 -0.04 1.64 1.50 2vyeA1 LEU 314 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2vyeA1 LEU 314 HD23 -0.02 0.03 -0.32 -0.04 0.89 0.53 2vyeA1 GLY 315 H -0.07 0.26 0.29 -0.55 8.43 8.36 2vyeA1 GLY 315 HA2 -0.02 0.18 0.86 -0.51 4.01 4.52 2vyeA1 GLY 315 HA3 -0.02 -0.04 0.36 -0.51 4.01 3.80 2vyeA1 MET 316 H -0.02 0.44 0.37 -0.55 8.47 8.71 2vyeA1 MET 316 HA 0.02 0.37 1.17 -0.75 4.52 5.33 2vyeA1 MET 316 HB2 0.02 0.04 0.05 -0.04 2.15 2.22 2vyeA1 MET 316 HB3 0.04 -0.10 0.04 -0.04 2.03 1.97 2vyeA1 MET 316 HG2 0.07 0.17 0.07 -0.04 2.63 2.90 2vyeA1 MET 316 HG3 0.10 0.02 -0.08 -0.04 2.56 2.56 2vyeA1 MET 316 HE3 0.13 -0.01 -0.11 -0.04 2.10 2.07 2vyeA1 VAL 317 H 0.03 0.36 0.20 -0.55 8.24 8.27 2vyeA1 VAL 317 HA 0.03 0.12 0.80 -0.75 4.13 4.33 2vyeA1 VAL 317 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 2vyeA1 VAL 317 HG13 0.20 -0.03 -0.19 -0.04 0.97 0.91 2vyeA1 VAL 317 HG23 0.05 0.01 -0.30 -0.04 0.95 0.67 2vyeA1 VAL 318 H 0.04 0.96 0.32 -0.55 8.24 9.01 2vyeA1 VAL 318 HA 0.07 0.47 1.05 -0.75 4.13 4.97 2vyeA1 VAL 318 HB 0.06 0.02 0.03 -0.04 2.12 2.20 2vyeA1 VAL 318 HG13 0.03 0.02 0.18 -0.04 0.97 1.16 2vyeA1 VAL 318 HG23 0.08 -0.05 -0.26 -0.04 0.95 0.68 2vyeA1 ILE 319 H 0.11 0.51 0.15 -0.55 8.25 8.47 2vyeA1 ILE 319 HA 0.27 -0.01 0.90 -0.75 4.18 4.59 2vyeA1 ILE 319 HB 0.08 -0.06 0.07 -0.04 1.89 1.94 2vyeA1 ILE 319 HG12 0.56 -0.00 -0.16 -0.04 1.49 1.85 2vyeA1 ILE 319 HG13 0.22 0.08 -0.22 -0.04 1.21 1.24 2vyeA1 ILE 319 HG23 0.06 0.01 -0.17 -0.04 0.93 0.79 2vyeA1 ILE 319 HD13 -0.10 0.00 -0.11 -0.04 0.88 0.63 2vyeA1 ASP 320 H 0.16 0.52 0.03 -0.55 8.40 8.56 2vyeA1 ASP 320 HA 0.16 -0.05 0.52 -0.75 4.63 4.50 2vyeA1 ASP 320 HB2 0.12 0.04 -0.03 -0.04 2.71 2.81 2vyeA1 ASP 320 HB3 0.13 -0.07 0.39 -0.04 2.70 3.12 2vyeA1 TYR 321 H 0.20 0.15 0.38 -0.55 8.29 8.47 2vyeA1 TYR 321 HA 0.03 0.07 0.60 -0.75 4.56 4.50 2vyeA1 TYR 321 HB2 0.03 -0.16 0.30 -0.04 3.06 3.18 2vyeA1 TYR 321 HB3 0.04 -0.02 0.13 -0.04 2.98 3.09 2vyeA1 TYR 321 HD2 0.03 -0.04 -0.10 -0.04 7.15 6.99 2vyeA1 TYR 321 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2vyeA1 LEU 322 H 0.11 0.16 0.05 -0.55 8.37 8.14 2vyeA1 LEU 322 HA -0.02 0.11 0.29 -0.75 4.35 3.98 2vyeA1 LEU 322 HB2 0.00 0.06 0.03 -0.04 1.64 1.69 2vyeA1 LEU 322 HB3 0.05 -0.03 0.08 -0.04 1.64 1.69 2vyeA1 LEU 322 HG 0.00 0.01 -0.23 -0.04 1.64 1.38 2vyeA1 LEU 322 HD13 0.01 0.02 -0.03 -0.04 0.93 0.88 2vyeA1 LEU 322 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 2vyeA1 GLN 323 H 0.13 0.04 -0.13 -0.55 8.47 7.96 2vyeA1 GLN 323 HA 0.02 0.05 0.38 -0.75 4.36 4.05 2vyeA1 GLN 323 HB2 0.11 0.05 -0.03 -0.04 2.15 2.24 2vyeA1 GLN 323 HB3 0.09 0.01 0.13 -0.04 2.02 2.20 2vyeA1 GLN 323 HG2 0.52 -0.10 0.05 -0.04 2.40 2.82 2vyeA1 GLN 323 HG3 0.29 0.10 0.09 -0.04 2.39 2.83 2vyeA1 GLN 323 HE21 0.06 0.03 0.05 -0.04 6.97 7.07 2vyeA1 GLN 323 HE22 0.07 0.01 0.08 -0.04 7.69 7.82 2vyeA1 LEU 324 H -0.34 0.29 -0.32 -0.55 8.37 7.45 2vyeA1 LEU 324 HA -0.15 0.09 0.49 -0.75 4.35 4.03 2vyeA1 LEU 324 HB2 -0.36 0.09 0.10 -0.04 1.64 1.43 2vyeA1 LEU 324 HB3 -0.26 0.01 0.19 -0.04 1.64 1.54 2vyeA1 LEU 324 HG -1.49 -0.03 0.08 -0.04 1.64 0.15 2vyeA1 LEU 324 HD13 -0.96 0.00 0.07 -0.04 0.93 0.01 2vyeA1 LEU 324 HD23 -0.16 -0.03 -0.11 -0.04 0.89 0.55 2vyeA1 ILE 325 H -0.09 0.57 -0.40 -0.55 8.25 7.78 2vyeA1 ILE 325 HA -0.09 0.05 0.69 -0.75 4.18 4.07 2vyeA1 ILE 325 HB -0.06 -0.01 0.02 -0.04 1.89 1.80 2vyeA1 ILE 325 HG12 -0.11 -0.01 -0.08 -0.04 1.49 1.25 2vyeA1 ILE 325 HG13 -0.08 0.12 0.05 -0.04 1.21 1.26 2vyeA1 ILE 325 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 2vyeA1 ILE 325 HD13 -0.09 -0.04 -0.08 -0.04 0.88 0.64 2vyeA1 GLN 326 H -0.06 0.49 0.18 -0.55 8.47 8.53 2vyeA1 GLN 326 HA -0.04 0.12 0.61 -0.75 4.36 4.30 2vyeA1 GLN 326 HB2 -0.04 0.03 -0.17 -0.04 2.15 1.93 2vyeA1 GLN 326 HB3 -0.03 -0.04 -0.22 -0.04 2.02 1.68 2vyeA1 GLN 326 HG2 -0.03 -0.00 -0.07 -0.04 2.40 2.26 2vyeA1 GLN 326 HG3 -0.03 0.05 -0.12 -0.04 2.39 2.24 2vyeA1 GLN 326 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.85 2vyeA1 GLN 326 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.59 2vyeA1 GLY 327 H -0.03 0.20 0.13 -0.55 8.43 8.19 2vyeA1 GLY 327 HA2 -0.03 -0.01 0.67 -0.51 4.01 4.13 2vyeA1 GLY 327 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2vyeA1 SER 328 H -0.03 0.08 0.20 -0.55 8.46 8.17 2vyeA1 SER 328 HA -0.02 0.09 0.35 -0.75 4.49 4.15 2vyeA1 SER 328 HB2 -0.02 0.07 0.03 -0.04 3.95 4.00 2vyeA1 SER 328 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 2vyeA1 GLY 329 H -0.02 -0.11 -0.34 -0.55 8.43 7.42 2vyeA1 GLY 329 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 2vyeA1 GLY 329 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 2vyeA1 ARG 330 H -0.01 0.08 0.11 -0.55 8.46 8.08 2vyeA1 ARG 330 HA -0.01 0.16 0.79 -0.75 4.34 4.52 2vyeA1 ARG 330 HB2 -0.01 -0.02 0.08 -0.04 1.90 1.92 2vyeA1 ARG 330 HB3 -0.01 -0.00 0.08 -0.04 1.80 1.83 2vyeA1 ARG 330 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.61 2vyeA1 ARG 330 HG3 -0.01 -0.10 0.05 -0.04 1.67 1.57 2vyeA1 ARG 330 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 2vyeA1 ARG 330 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 2vyeA1 ASN 331 H -0.01 0.12 0.14 -0.55 8.53 8.24 2vyeA1 ASN 331 HA -0.01 0.06 0.34 -0.75 4.76 4.41 2vyeA1 ASN 331 HB2 -0.01 0.12 0.14 -0.04 2.88 3.09 2vyeA1 ASN 331 HB3 -0.01 0.06 0.06 -0.04 2.79 2.86 2vyeA1 ASN 331 HD21 -0.01 0.03 0.06 -0.04 7.03 7.07 2vyeA1 ASN 331 HD22 -0.01 0.08 0.05 -0.04 7.74 7.83 2vyeA1 ARG 332 H -0.01 0.10 0.12 -0.55 8.46 8.12 2vyeA1 ARG 332 HA -0.00 -0.03 0.40 -0.75 4.34 3.96 2vyeA1 ARG 332 HB2 -0.00 0.11 0.14 -0.04 1.90 2.11 2vyeA1 ARG 332 HB3 -0.00 0.02 0.10 -0.04 1.80 1.88 2vyeA1 ARG 332 HG2 -0.00 -0.18 -0.26 -0.04 1.67 1.19 2vyeA1 ARG 332 HG3 -0.00 0.07 -0.08 -0.04 1.67 1.61 2vyeA1 ARG 332 HD2 -0.00 0.03 0.03 -0.04 3.22 3.23 2vyeA1 ARG 332 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 2vyeA1 GLU 333 H -0.00 0.01 0.04 -0.55 8.60 8.10 2vyeA1 GLU 333 HA -0.00 -0.11 0.37 -0.75 4.29 3.79 2vyeA1 GLU 333 HB2 -0.00 0.07 -0.43 -0.04 2.09 1.69 2vyeA1 GLU 333 HB3 -0.00 0.07 0.35 -0.04 1.99 2.36 2vyeA1 GLU 333 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2vyeA1 GLU 333 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 2vyeA1 ASN 334 H -0.00 0.12 -0.09 -0.55 8.53 8.01 2vyeA1 ASN 334 HA -0.00 0.21 0.81 -0.75 4.76 5.02 2vyeA1 ASN 334 HB2 -0.01 0.11 0.07 -0.04 2.88 3.01 2vyeA1 ASN 334 HB3 -0.01 -0.05 0.16 -0.04 2.79 2.86 2vyeA1 ASN 334 HD21 -0.00 0.06 -0.13 -0.04 7.03 6.92 2vyeA1 ASN 334 HD22 -0.01 0.12 -0.16 -0.04 7.74 7.65 2vyeA1 ARG 335 H -0.00 0.22 -0.08 -0.55 8.46 8.05 2vyeA1 ARG 335 HA -0.00 0.04 0.47 -0.75 4.34 4.09 2vyeA1 ARG 335 HB2 0.00 0.00 0.13 -0.04 1.90 1.99 2vyeA1 ARG 335 HB3 0.00 0.05 0.09 -0.04 1.80 1.90 2vyeA1 ARG 335 HG2 0.01 0.06 -0.03 -0.04 1.67 1.67 2vyeA1 ARG 335 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 2vyeA1 ARG 335 HD2 0.00 -0.00 0.06 -0.04 3.22 3.24 2vyeA1 ARG 335 HD3 0.01 0.05 0.07 -0.04 3.22 3.31 2vyeA1 GLN 336 H -0.00 0.11 -0.16 -0.55 8.47 7.86 2vyeA1 GLN 336 HA 0.00 0.21 0.32 -0.75 4.36 4.14 2vyeA1 GLN 336 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 2vyeA1 GLN 336 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.96 2vyeA1 GLN 336 HG2 0.00 0.07 -0.02 -0.04 2.40 2.41 2vyeA1 GLN 336 HG3 -0.00 0.04 0.02 -0.04 2.39 2.40 2vyeA1 GLN 336 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2vyeA1 GLN 336 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 2vyeA1 GLN 337 H -0.00 0.06 -0.45 -0.55 8.47 7.53 2vyeA1 GLN 337 HA -0.01 0.10 0.47 -0.75 4.36 4.17 2vyeA1 GLN 337 HB2 -0.01 0.14 0.15 -0.04 2.15 2.40 2vyeA1 GLN 337 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 2vyeA1 GLN 337 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.31 2vyeA1 GLN 337 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 2vyeA1 GLN 337 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2vyeA1 GLN 337 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2vyeA1 GLU 338 H -0.01 0.73 0.29 -0.55 8.60 9.06 2vyeA1 GLU 338 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 2vyeA1 GLU 338 HB2 -0.01 0.03 0.01 -0.04 2.09 2.07 2vyeA1 GLU 338 HB3 -0.01 -0.07 0.26 -0.04 1.99 2.13 2vyeA1 GLU 338 HG2 -0.01 0.04 0.00 -0.04 2.34 2.33 2vyeA1 GLU 338 HG3 -0.02 -0.04 -0.21 -0.04 2.34 2.03 2vyeA1 VAL 339 H -0.00 0.67 0.05 -0.55 8.24 8.41 2vyeA1 VAL 339 HA -0.01 -0.08 0.43 -0.75 4.13 3.71 2vyeA1 VAL 339 HB 0.00 -0.08 0.14 -0.04 2.12 2.15 2vyeA1 VAL 339 HG13 0.00 0.26 0.15 -0.04 0.97 1.35 2vyeA1 VAL 339 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 2vyeA1 SER 340 H -0.00 0.31 -0.44 -0.55 8.46 7.78 2vyeA1 SER 340 HA -0.01 0.02 0.29 -0.75 4.49 4.05 2vyeA1 SER 340 HB2 -0.01 0.13 0.27 -0.04 3.95 4.30 2vyeA1 SER 340 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.79 2vyeA1 GLU 341 H -0.01 0.52 -0.21 -0.55 8.60 8.35 2vyeA1 GLU 341 HA -0.02 0.09 0.60 -0.75 4.29 4.21 2vyeA1 GLU 341 HB2 -0.02 -0.06 0.09 -0.04 2.09 2.06 2vyeA1 GLU 341 HB3 -0.01 0.03 0.10 -0.04 1.99 2.07 2vyeA1 GLU 341 HG2 -0.02 0.22 0.23 -0.04 2.34 2.73 2vyeA1 GLU 341 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.16 2vyeA1 ILE 342 H -0.02 0.49 0.10 -0.55 8.25 8.27 2vyeA1 ILE 342 HA -0.03 0.04 0.67 -0.75 4.18 4.11 2vyeA1 ILE 342 HB -0.03 0.10 0.13 -0.04 1.89 2.05 2vyeA1 ILE 342 HG12 -0.04 -0.04 0.08 -0.04 1.49 1.45 2vyeA1 ILE 342 HG13 -0.03 -0.05 0.03 -0.04 1.21 1.11 2vyeA1 ILE 342 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2vyeA1 ILE 342 HD13 -0.05 -0.07 -0.10 -0.04 0.88 0.62 2vyeA1 SER 343 H -0.02 0.64 0.18 -0.55 8.46 8.72 2vyeA1 SER 343 HA -0.02 -0.06 0.33 -0.75 4.49 3.98 2vyeA1 SER 343 HB2 -0.00 -0.08 0.08 -0.04 3.95 3.91 2vyeA1 SER 343 HB3 -0.01 0.21 -0.02 -0.04 3.93 4.08 2vyeA1 ARG 344 H -0.02 0.24 -0.89 -0.55 8.46 7.24 2vyeA1 ARG 344 HA -0.02 0.03 0.49 -0.75 4.34 4.09 2vyeA1 ARG 344 HB2 -0.02 0.24 0.15 -0.04 1.90 2.24 2vyeA1 ARG 344 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.68 2vyeA1 ARG 344 HG2 -0.02 -0.08 0.08 -0.04 1.67 1.61 2vyeA1 ARG 344 HG3 -0.01 0.10 0.10 -0.04 1.67 1.81 2vyeA1 ARG 344 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.13 2vyeA1 ARG 344 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.13 2vyeA1 SER 345 H -0.02 0.49 0.02 -0.55 8.46 8.40 2vyeA1 SER 345 HA -0.02 0.09 0.60 -0.75 4.49 4.41 2vyeA1 SER 345 HB2 -0.02 0.07 0.18 -0.04 3.95 4.14 2vyeA1 SER 345 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.99 2vyeA1 LEU 346 H -0.03 0.45 -0.17 -0.55 8.37 8.08 2vyeA1 LEU 346 HA -0.03 0.02 0.35 -0.75 4.35 3.93 2vyeA1 LEU 346 HB2 -0.02 0.23 0.11 -0.04 1.64 1.92 2vyeA1 LEU 346 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.54 2vyeA1 LEU 346 HG -0.04 0.01 -0.06 -0.04 1.64 1.50 2vyeA1 LEU 346 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2vyeA1 LEU 346 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.73 2vyeA1 LYS 347 H -0.02 0.39 -0.16 -0.55 8.42 8.07 2vyeA1 LYS 347 HA -0.02 0.01 0.46 -0.75 4.32 4.01 2vyeA1 LYS 347 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 2vyeA1 LYS 347 HB3 -0.02 0.10 0.18 -0.04 1.79 2.02 2vyeA1 LYS 347 HG2 -0.02 0.00 0.09 -0.04 1.46 1.49 2vyeA1 LYS 347 HG3 -0.02 -0.00 -0.17 -0.04 1.46 1.23 2vyeA1 LYS 347 HD2 -0.02 -0.12 0.17 -0.04 1.69 1.68 2vyeA1 LYS 347 HD3 -0.02 0.22 0.17 -0.04 1.68 2.01 2vyeA1 LYS 347 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2vyeA1 LYS 347 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2vyeA1 ALA 348 H -0.02 0.29 -0.41 -0.55 8.40 7.72 2vyeA1 ALA 348 HA -0.01 0.04 0.39 -0.75 4.34 4.01 2vyeA1 ALA 348 HB3 -0.02 0.03 0.18 -0.04 1.41 1.56 2vyeA1 LEU 349 H -0.02 0.33 -0.32 -0.55 8.37 7.83 2vyeA1 LEU 349 HA -0.01 -0.01 0.62 -0.75 4.35 4.19 2vyeA1 LEU 349 HB2 -0.02 0.03 0.05 -0.04 1.64 1.66 2vyeA1 LEU 349 HB3 -0.01 0.09 0.07 -0.04 1.64 1.74 2vyeA1 LEU 349 HG -0.00 -0.06 0.08 -0.04 1.64 1.62 2vyeA1 LEU 349 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2vyeA1 LEU 349 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 2vyeA1 ALA 350 H -0.02 0.52 -0.13 -0.55 8.40 8.23 2vyeA1 ALA 350 HA -0.01 0.05 0.36 -0.75 4.34 3.98 2vyeA1 ALA 350 HB3 -0.02 0.00 -0.23 -0.04 1.41 1.12 2vyeA1 ARG 351 H -0.01 0.16 -0.66 -0.55 8.46 7.39 2vyeA1 ARG 351 HA -0.01 0.11 0.59 -0.75 4.34 4.27 2vyeA1 ARG 351 HB2 -0.01 0.07 0.10 -0.04 1.90 2.02 2vyeA1 ARG 351 HB3 -0.01 0.08 0.10 -0.04 1.80 1.93 2vyeA1 ARG 351 HG2 -0.01 0.02 0.06 -0.04 1.67 1.71 2vyeA1 ARG 351 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 2vyeA1 ARG 351 HD2 -0.00 -0.00 -0.12 -0.04 3.22 3.05 2vyeA1 ARG 351 HD3 -0.00 0.01 -0.06 -0.04 3.22 3.12 2vyeA1 GLU 352 H -0.01 0.24 0.08 -0.55 8.60 8.36 2vyeA1 GLU 352 HA -0.00 0.11 0.54 -0.75 4.29 4.18 2vyeA1 GLU 352 HB2 -0.00 -0.03 0.17 -0.04 2.09 2.19 2vyeA1 GLU 352 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 2vyeA1 GLU 352 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 2vyeA1 GLU 352 HG3 -0.01 0.13 0.12 -0.04 2.34 2.55 2vyeA1 LEU 353 H -0.00 0.27 -0.12 -0.55 8.37 7.97 2vyeA1 LEU 353 HA -0.00 0.15 0.52 -0.75 4.35 4.26 2vyeA1 LEU 353 HB2 0.00 0.06 -0.03 -0.04 1.64 1.64 2vyeA1 LEU 353 HB3 -0.00 0.04 -0.04 -0.04 1.64 1.59 2vyeA1 LEU 353 HG -0.00 0.04 -0.08 -0.04 1.64 1.56 2vyeA1 LEU 353 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.73 2vyeA1 LEU 353 HD23 0.01 -0.03 -0.30 -0.04 0.89 0.53 2vyeA1 GLU 354 H -0.00 0.20 -0.85 -0.55 8.60 7.40 2vyeA1 GLU 354 HA -0.00 0.05 0.28 -0.75 4.29 3.87 2vyeA1 GLU 354 HB2 -0.00 0.09 -0.09 -0.04 2.09 2.05 2vyeA1 GLU 354 HB3 -0.00 -0.06 0.13 -0.04 1.99 2.02 2vyeA1 GLU 354 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2vyeA1 GLU 354 HG3 -0.00 0.12 -0.14 -0.04 2.34 2.28 2vyeA1 VAL 355 H -0.01 0.37 0.01 -0.55 8.24 8.06 2vyeA1 VAL 355 HA 0.00 0.15 0.71 -0.75 4.13 4.23 2vyeA1 VAL 355 HB -0.00 -0.16 -0.43 -0.04 2.12 1.49 2vyeA1 VAL 355 HG13 -0.00 0.02 -0.26 -0.04 0.97 0.68 2vyeA1 VAL 355 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.79 2vyeA1 PRO 356 HA -0.06 0.24 0.87 -0.51 4.44 4.98 2vyeA1 PRO 356 HB2 -0.19 -0.09 0.01 -0.04 2.28 1.96 2vyeA1 PRO 356 HB3 -0.05 0.25 -0.08 -0.04 2.02 2.10 2vyeA1 PRO 356 HG2 0.01 -0.16 0.33 -0.04 2.03 2.17 2vyeA1 PRO 356 HG3 0.07 0.05 0.04 -0.04 2.03 2.15 2vyeA1 PRO 356 HD2 0.01 0.63 0.39 -0.04 3.68 4.67 2vyeA1 PRO 356 HD3 0.02 0.10 0.05 -0.04 3.65 3.78 2vyeA1 VAL 357 H -0.05 0.32 0.17 -0.55 8.24 8.14 2vyeA1 VAL 357 HA 0.00 0.16 0.70 -0.75 4.13 4.24 2vyeA1 VAL 357 HB -0.03 -0.09 0.20 -0.04 2.12 2.16 2vyeA1 VAL 357 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2vyeA1 VAL 357 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.75 2vyeA1 ILE 358 H -0.04 0.33 0.19 -0.55 8.25 8.19 2vyeA1 ILE 358 HA -0.12 0.16 0.66 -0.75 4.18 4.12 2vyeA1 ILE 358 HB -0.03 -0.03 -0.03 -0.04 1.89 1.76 2vyeA1 ILE 358 HG12 0.04 0.08 -0.01 -0.04 1.49 1.55 2vyeA1 ILE 358 HG13 0.05 -0.15 0.17 -0.04 1.21 1.24 2vyeA1 ILE 358 HG23 -0.21 0.03 -0.02 -0.04 0.93 0.70 2vyeA1 ILE 358 HD13 0.12 -0.02 -0.07 -0.04 0.88 0.87 2vyeA1 ALA 359 H -0.02 1.03 0.69 -0.55 8.40 9.56 2vyeA1 ALA 359 HA 0.06 0.15 1.03 -0.75 4.34 4.82 2vyeA1 ALA 359 HB3 0.02 -0.03 0.02 -0.04 1.41 1.38 2vyeA1 LEU 360 H 0.09 0.27 0.25 -0.55 8.37 8.44 2vyeA1 LEU 360 HA 0.05 0.61 1.28 -0.75 4.35 5.54 2vyeA1 LEU 360 HB2 0.10 -0.22 0.23 -0.04 1.64 1.71 2vyeA1 LEU 360 HB3 0.07 0.10 -0.01 -0.04 1.64 1.76 2vyeA1 LEU 360 HG 0.11 0.10 -0.26 -0.04 1.64 1.55 2vyeA1 LEU 360 HD13 0.12 -0.09 -0.01 -0.04 0.93 0.91 2vyeA1 LEU 360 HD23 0.11 -0.02 -0.20 -0.04 0.89 0.74 2vyeA1 SER 361 H 0.04 0.34 -0.01 -0.55 8.46 8.28 2vyeA1 SER 361 HA 0.10 -0.10 0.65 -0.75 4.49 4.39 2vyeA1 SER 361 HB2 0.05 0.01 0.04 -0.04 3.95 4.00 2vyeA1 SER 361 HB3 0.07 0.00 0.11 -0.04 3.93 4.07 2vyeA1 GLN 362 H 0.06 0.06 0.27 -0.55 8.47 8.31 2vyeA1 GLN 362 HA -0.04 0.25 1.08 -0.75 4.36 4.89 2vyeA1 GLN 362 HB2 -0.44 -0.02 0.02 -0.04 2.15 1.67 2vyeA1 GLN 362 HB3 -0.16 0.05 0.03 -0.04 2.02 1.90 2vyeA1 GLN 362 HG2 -0.07 -0.00 -0.13 -0.04 2.40 2.16 2vyeA1 GLN 362 HG3 -0.06 0.06 0.13 -0.04 2.39 2.48 2vyeA1 GLN 362 HE21 0.27 0.03 -0.10 -0.04 6.97 7.12 2vyeA1 GLN 362 HE22 0.16 -0.06 -0.05 -0.04 7.69 7.71 2vyeA1 LEU 363 H -0.15 0.29 0.16 -0.55 8.37 8.12 2vyeA1 LEU 363 HA -0.05 0.10 0.70 -0.75 4.35 4.35 2vyeA1 LEU 363 HB2 -0.01 0.17 -0.54 -0.04 1.64 1.22 2vyeA1 LEU 363 HB3 -0.03 0.01 -0.11 -0.04 1.64 1.46 2vyeA1 LEU 363 HG -0.00 -0.34 0.03 -0.04 1.64 1.28 2vyeA1 LEU 363 HD13 0.03 0.05 0.14 -0.04 0.93 1.12 2vyeA1 LEU 363 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.81 2vyeA1 SER 364 H -0.01 0.04 0.15 -0.55 8.46 8.10 2vyeA1 SER 364 HA -0.03 0.18 0.89 -0.75 4.49 4.78 2vyeA1 SER 364 HB2 0.01 0.07 -0.05 -0.04 3.95 3.93 2vyeA1 SER 364 HB3 0.03 -0.14 0.21 -0.04 3.93 3.99 2vyeA1 ARG 365 H 0.01 0.14 0.20 -0.55 8.46 8.25 2vyeA1 ARG 365 HA 0.00 0.17 0.51 -0.75 4.34 4.27 2vyeA1 ARG 365 HB2 0.01 0.12 0.01 -0.04 1.90 1.99 2vyeA1 ARG 365 HB3 0.01 0.00 0.16 -0.04 1.80 1.93 2vyeA1 ARG 365 HG2 0.01 -0.20 0.21 -0.04 1.67 1.66 2vyeA1 ARG 365 HG3 0.01 0.10 0.09 -0.04 1.67 1.83 2vyeA1 ARG 365 HD2 0.02 0.05 0.06 -0.04 3.22 3.31 2vyeA1 ARG 365 HD3 0.02 0.08 0.06 -0.04 3.22 3.33 2vyeA1 SER 366 H 0.00 0.08 0.07 -0.55 8.46 8.07 2vyeA1 SER 366 HA -0.01 0.18 0.57 -0.75 4.49 4.49 2vyeA1 SER 366 HB2 -0.01 0.10 -0.04 -0.04 3.95 3.96 2vyeA1 SER 366 HB3 -0.01 0.04 0.09 -0.04 3.93 4.02 2vyeA1 VAL 367 H -0.02 -0.05 -0.30 -0.55 8.24 7.32 2vyeA1 VAL 367 HA -0.03 0.16 0.45 -0.75 4.13 3.96 2vyeA1 VAL 367 HB -0.03 0.05 -0.07 -0.04 2.12 2.03 2vyeA1 VAL 367 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.78 2vyeA1 VAL 367 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.71 2vyeA1 GLU 368 H -0.02 0.29 -0.11 -0.55 8.60 8.21 2vyeA1 GLU 368 HA -0.02 0.05 0.41 -0.75 4.29 3.99 2vyeA1 GLU 368 HB2 -0.02 0.02 0.25 -0.04 2.09 2.30 2vyeA1 GLU 368 HB3 -0.01 0.05 0.14 -0.04 1.99 2.14 2vyeA1 GLU 368 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 2vyeA1 GLU 368 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2vyeA1 GLN 369 H -0.01 0.43 -0.11 -0.55 8.47 8.23 2vyeA1 GLN 369 HA -0.01 0.01 0.34 -0.75 4.36 3.96 2vyeA1 GLN 369 HB2 -0.01 0.13 0.20 -0.04 2.15 2.43 2vyeA1 GLN 369 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 2vyeA1 GLN 369 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 2vyeA1 GLN 369 HG3 -0.01 0.02 0.14 -0.04 2.39 2.50 2vyeA1 GLN 369 HE21 -0.00 -0.03 0.02 -0.04 6.97 6.92 2vyeA1 GLN 369 HE22 -0.00 0.03 0.05 -0.04 7.69 7.73 2vyeA1 ARG 370 H -0.01 0.22 -0.79 -0.55 8.46 7.32 2vyeA1 ARG 370 HA -0.01 0.09 0.46 -0.75 4.34 4.12 2vyeA1 ARG 370 HB2 -0.02 0.11 0.13 -0.04 1.90 2.08 2vyeA1 ARG 370 HB3 -0.02 0.03 0.12 -0.04 1.80 1.89 2vyeA1 ARG 370 HG2 -0.02 0.03 0.12 -0.04 1.67 1.77 2vyeA1 ARG 370 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 2vyeA1 ARG 370 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 2vyeA1 ARG 370 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 2vyeA1 GLN 371 H -0.01 0.23 -0.72 -0.55 8.47 7.42 2vyeA1 GLN 371 HA -0.01 -0.03 0.36 -0.75 4.36 3.93 2vyeA1 GLN 371 HB2 -0.01 0.01 0.00 -0.04 2.15 2.11 2vyeA1 GLN 371 HB3 -0.01 -0.12 0.03 -0.04 2.02 1.88 2vyeA1 GLN 371 HG2 -0.01 -0.12 0.06 -0.04 2.40 2.29 2vyeA1 GLN 371 HG3 -0.01 0.33 0.16 -0.04 2.39 2.83 2vyeA1 GLN 371 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.87 2vyeA1 GLN 371 HE22 -0.01 -0.05 -0.00 -0.04 7.69 7.60 2vyeA1 ASP 372 H -0.00 0.03 0.10 -0.55 8.40 7.98 2vyeA1 ASP 372 HA -0.00 0.10 0.28 -0.75 4.63 4.25 2vyeA1 ASP 372 HB2 -0.00 -0.04 0.08 -0.04 2.71 2.71 2vyeA1 ASP 372 HB3 -0.00 0.25 -0.09 -0.04 2.70 2.81 2vyeA1 PRO 375 HA -0.27 -0.08 0.16 -0.51 4.44 3.74 2vyeA1 PRO 375 HB2 -0.78 -0.04 -0.06 -0.04 2.28 1.35 2vyeA1 PRO 375 HB3 -0.28 -0.04 0.03 -0.04 2.02 1.69 2vyeA1 PRO 375 HG2 -0.15 0.01 -0.13 -0.04 2.03 1.72 2vyeA1 PRO 375 HG3 -0.08 0.03 -0.04 -0.04 2.03 1.90 2vyeA1 PRO 375 HD2 -0.27 0.02 -0.05 -0.04 3.68 3.34 2vyeA1 PRO 375 HD3 -0.11 -0.02 0.04 -0.04 3.65 3.52 2vyeA1 MET 376 H -0.42 0.11 0.10 -0.55 8.47 7.71 2vyeA1 MET 376 HA -0.14 0.26 0.57 -0.75 4.52 4.46 2vyeA1 MET 376 HB2 -0.05 -0.12 0.15 -0.04 2.15 2.10 2vyeA1 MET 376 HB3 -0.10 0.23 -0.09 -0.04 2.03 2.02 2vyeA1 MET 376 HG2 -0.14 0.04 -0.14 -0.04 2.63 2.34 2vyeA1 MET 376 HG3 -0.11 -0.21 -0.19 -0.04 2.56 2.00 2vyeA1 MET 376 HE3 -0.07 0.04 -0.07 -0.04 2.10 1.96 2vyeA1 MET 377 H 0.05 0.27 0.12 -0.55 8.47 8.37 2vyeA1 MET 377 HA 0.20 0.06 0.35 -0.75 4.52 4.37 2vyeA1 MET 377 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 2vyeA1 MET 377 HB3 0.06 0.00 -0.00 -0.04 2.03 2.04 2vyeA1 MET 377 HG2 0.12 0.03 0.10 -0.04 2.63 2.85 2vyeA1 MET 377 HG3 0.06 0.12 0.04 -0.04 2.56 2.73 2vyeA1 MET 377 HE3 0.03 0.06 -0.08 -0.04 2.10 2.06 2vyeA1 SER 378 H -0.02 0.18 -0.08 -0.55 8.46 7.99 2vyeA1 SER 378 HA -0.01 0.03 0.26 -0.75 4.49 4.02 2vyeA1 SER 378 HB2 -0.02 0.05 0.04 -0.04 3.95 3.97 2vyeA1 SER 378 HB3 -0.02 0.04 0.08 -0.04 3.93 3.98 2vyeA1 ASP 379 H -0.10 0.25 -0.62 -0.55 8.40 7.38 2vyeA1 ASP 379 HA -0.06 0.09 0.43 -0.75 4.63 4.34 2vyeA1 ASP 379 HB2 -0.27 0.17 0.13 -0.04 2.71 2.71 2vyeA1 ASP 379 HB3 -0.14 -0.01 -0.02 -0.04 2.70 2.49 2vyeA1 LEU 380 H 0.01 0.34 0.06 -0.55 8.37 8.23 2vyeA1 LEU 380 HA 0.04 0.10 0.54 -0.75 4.35 4.27 2vyeA1 LEU 380 HB2 0.11 -0.03 0.04 -0.04 1.64 1.71 2vyeA1 LEU 380 HB3 0.22 0.04 0.03 -0.04 1.64 1.89 2vyeA1 LEU 380 HG 0.18 0.03 -0.10 -0.04 1.64 1.71 2vyeA1 LEU 380 HD13 0.30 0.12 0.08 -0.04 0.93 1.39 2vyeA1 LEU 380 HD23 0.06 0.00 -0.39 -0.04 0.89 0.52 2vyeA1 ARG 381 H 0.03 0.49 -0.32 -0.55 8.46 8.11 2vyeA1 ARG 381 HA 0.02 -0.12 0.32 -0.75 4.34 3.81 2vyeA1 ARG 381 HB2 0.02 0.01 -0.05 -0.04 1.90 1.84 2vyeA1 ARG 381 HB3 0.00 0.16 0.02 -0.04 1.80 1.94 2vyeA1 ARG 381 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 2vyeA1 ARG 381 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 2vyeA1 ARG 381 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 2vyeA1 ARG 381 HD3 0.01 -0.19 0.07 -0.04 3.22 3.07 2vyeA1 GLU 382 H 0.00 0.39 -0.48 -0.55 8.60 7.96 2vyeA1 GLU 382 HA -0.00 0.04 0.39 -0.75 4.29 3.96 2vyeA1 GLU 382 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 2vyeA1 GLU 382 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 2vyeA1 GLU 382 HG2 -0.02 0.31 0.21 -0.04 2.34 2.80 2vyeA1 GLU 382 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.30 2vyeA1 SER 383 H 0.02 0.23 -0.36 -0.55 8.46 7.80 2vyeA1 SER 383 HA 0.02 -0.01 0.47 -0.75 4.49 4.21 2vyeA1 SER 383 HB2 0.03 0.21 0.17 -0.04 3.95 4.32 2vyeA1 SER 383 HB3 0.03 -0.07 0.08 -0.04 3.93 3.92 2vyeA1 GLY 384 H 0.01 0.17 -0.65 -0.55 8.43 7.41 2vyeA1 GLY 384 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 2vyeA1 GLY 384 HA3 0.01 0.11 0.25 -0.51 4.01 3.87 2vyeA1 SER 385 H 0.01 0.16 0.13 -0.55 8.46 8.21 2vyeA1 SER 385 HA 0.01 -0.07 0.31 -0.75 4.49 3.98 2vyeA1 SER 385 HB2 0.00 0.02 -0.17 -0.04 3.95 3.76 2vyeA1 SER 385 HB3 -0.00 0.10 0.17 -0.04 3.93 4.16 2vyeA1 ILE 386 H 0.01 0.00 -0.44 -0.55 8.25 7.28 2vyeA1 ILE 386 HA -0.00 0.18 0.57 -0.75 4.18 4.17 2vyeA1 ILE 386 HB 0.02 -0.05 -0.14 -0.04 1.89 1.68 2vyeA1 ILE 386 HG12 0.01 0.09 -0.16 -0.04 1.49 1.39 2vyeA1 ILE 386 HG13 0.02 0.03 -0.36 -0.04 1.21 0.85 2vyeA1 ILE 386 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.82 2vyeA1 ILE 386 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 2vyeA1 GLU 387 H 0.02 -0.09 -0.09 -0.55 8.60 7.89 2vyeA1 GLU 387 HA 0.00 0.11 0.21 -0.75 4.29 3.85 2vyeA1 GLU 387 HB2 0.04 -0.06 -0.02 -0.04 2.09 2.01 2vyeA1 GLU 387 HB3 0.02 -0.07 -0.03 -0.04 1.99 1.87 2vyeA1 GLU 387 HG2 0.01 0.14 -0.29 -0.04 2.34 2.16 2vyeA1 GLU 387 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 2vyeA1 GLN 388 H 0.00 -0.09 -0.59 -0.55 8.47 7.24 2vyeA1 GLN 388 HA -0.00 0.15 0.44 -0.75 4.36 4.20 2vyeA1 GLN 388 HB2 0.00 -0.12 0.00 -0.04 2.15 2.00 2vyeA1 GLN 388 HB3 -0.00 0.09 -0.13 -0.04 2.02 1.94 2vyeA1 GLN 388 HG2 0.01 0.01 -0.02 -0.04 2.40 2.35 2vyeA1 GLN 388 HG3 0.00 0.08 -0.00 -0.04 2.39 2.43 2vyeA1 GLN 388 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 2vyeA1 GLN 388 HE22 0.00 0.07 -0.05 -0.04 7.69 7.68 2vyeA1 ASP 389 H -0.01 0.10 -0.21 -0.55 8.40 7.74 2vyeA1 ASP 389 HA -0.01 0.06 0.41 -0.75 4.63 4.33 2vyeA1 ASP 389 HB2 -0.01 0.00 -0.02 -0.04 2.71 2.64 2vyeA1 ASP 389 HB3 -0.02 -0.06 0.07 -0.04 2.70 2.65 2vyeA1 ALA 390 H -0.02 0.42 -0.26 -0.55 8.40 8.00 2vyeA1 ALA 390 HA -0.03 0.02 0.49 -0.75 4.34 4.07 2vyeA1 ALA 390 HB3 -0.04 -0.02 -0.12 -0.04 1.41 1.20 2vyeA1 ASP 391 H -0.04 0.37 0.35 -0.55 8.40 8.53 2vyeA1 ASP 391 HA -0.02 0.16 0.60 -0.75 4.63 4.62 2vyeA1 ASP 391 HB2 -0.04 -0.04 0.08 -0.04 2.71 2.67 2vyeA1 ASP 391 HB3 -0.02 -0.06 0.13 -0.04 2.70 2.70 2vyeA1 ILE 392 H -0.06 0.24 -0.00 -0.55 8.25 7.88 2vyeA1 ILE 392 HA -0.05 0.23 0.48 -0.75 4.18 4.09 2vyeA1 ILE 392 HB -0.03 0.09 -0.09 -0.04 1.89 1.82 2vyeA1 ILE 392 HG12 -0.06 -0.13 -0.39 -0.04 1.49 0.88 2vyeA1 ILE 392 HG13 -0.03 0.26 0.02 -0.04 1.21 1.42 2vyeA1 ILE 392 HG23 -0.11 -0.07 -0.09 -0.04 0.93 0.62 2vyeA1 ILE 392 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.78 2vyeA1 VAL 393 H -0.10 0.43 0.12 -0.55 8.24 8.14 2vyeA1 VAL 393 HA -0.19 0.48 1.12 -0.75 4.13 4.79 2vyeA1 VAL 393 HB -0.17 -0.04 -0.01 -0.04 2.12 1.86 2vyeA1 VAL 393 HG13 -0.50 -0.04 -0.18 -0.04 0.97 0.22 2vyeA1 VAL 393 HG23 -0.08 -0.00 -0.26 -0.04 0.95 0.57 2vyeA1 ALA 394 H -0.31 0.59 0.53 -0.55 8.40 8.67 2vyeA1 ALA 394 HA -0.31 0.05 1.03 -0.75 4.34 4.36 2vyeA1 ALA 394 HB3 -0.10 0.02 -0.10 -0.04 1.41 1.19 2vyeA1 PHE 395 H -0.09 0.61 0.12 -0.55 8.34 8.43 2vyeA1 PHE 395 HA -0.06 0.40 1.19 -0.75 4.62 5.40 2vyeA1 PHE 395 HB2 -0.04 0.16 0.09 -0.04 3.15 3.33 2vyeA1 PHE 395 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.98 2vyeA1 PHE 395 HD2 -0.04 0.19 -0.11 -0.04 7.28 7.28 2vyeA1 PHE 395 HE2 -0.02 -0.07 -0.20 -0.04 7.38 7.05 2vyeA1 PHE 395 HZ -0.02 -0.07 -0.20 -0.04 7.32 6.99 2vyeA1 LEU 396 H 0.10 0.42 0.31 -0.55 8.37 8.66 2vyeA1 LEU 396 HA -0.03 0.23 0.97 -0.75 4.35 4.77 2vyeA1 LEU 396 HB2 -0.04 -0.09 0.05 -0.04 1.64 1.52 2vyeA1 LEU 396 HB3 -0.06 0.04 -0.07 -0.04 1.64 1.50 2vyeA1 LEU 396 HG -0.22 -0.03 -0.23 -0.04 1.64 1.12 2vyeA1 LEU 396 HD13 -0.25 -0.02 -0.20 -0.04 0.93 0.43 2vyeA1 LEU 396 HD23 -0.61 0.03 -0.23 -0.04 0.89 0.03 2vyeA1 TYR 397 H 0.11 0.76 0.33 -0.55 8.29 8.94 2vyeA1 TYR 397 HA -0.03 0.08 0.98 -0.75 4.56 4.84 2vyeA1 TYR 397 HB2 -0.01 0.02 -0.13 -0.04 3.06 2.90 2vyeA1 TYR 397 HB3 -0.00 0.05 0.11 -0.04 2.98 3.09 2vyeA1 TYR 397 HD2 -0.02 -0.00 0.00 -0.04 7.15 7.09 2vyeA1 TYR 397 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 2vyeA1 ARG 398 H -0.21 0.25 0.16 -0.55 8.46 8.10 2vyeA1 ARG 398 HA -0.30 0.17 0.85 -0.75 4.34 4.30 2vyeA1 ARG 398 HB2 -0.14 0.15 0.00 -0.04 1.90 1.86 2vyeA1 ARG 398 HB3 -0.11 -0.04 -0.08 -0.04 1.80 1.53 2vyeA1 ARG 398 HG2 -0.11 -0.07 -0.07 -0.04 1.67 1.38 2vyeA1 ARG 398 HG3 -0.14 -0.00 -0.06 -0.04 1.67 1.43 2vyeA1 ARG 398 HD2 -0.16 0.08 -0.11 -0.04 3.22 2.99 2vyeA1 ARG 398 HD3 -0.21 0.01 -0.07 -0.04 3.22 2.90 2vyeA1 ASP 399 H -0.24 0.20 0.14 -0.55 8.40 7.96 2vyeA1 ASP 399 HA -0.18 0.13 0.73 -0.75 4.63 4.55 2vyeA1 ASP 399 HB2 -0.22 0.03 0.03 -0.04 2.71 2.52 2vyeA1 ASP 399 HB3 -0.12 0.06 0.02 -0.04 2.70 2.63 2vyeA1 ASP 400 H -0.07 0.10 0.07 -0.55 8.40 7.95 2vyeA1 ASP 400 HA -0.05 0.23 0.58 -0.75 4.63 4.63 2vyeA1 ASP 400 HB2 -0.05 0.02 -0.09 -0.04 2.71 2.55 2vyeA1 ASP 400 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2vyeA1 ASN 403 HA -0.01 -0.11 0.28 -0.75 4.76 4.16 2vyeA1 ASN 403 HB2 -0.01 0.04 0.11 -0.04 2.88 2.98 2vyeA1 ASN 403 HB3 -0.01 0.03 0.01 -0.04 2.79 2.78 2vyeA1 ASN 403 HD21 -0.00 0.00 0.05 -0.04 7.03 7.03 2vyeA1 ASN 403 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 2vyeA1 LYS 404 H -0.01 0.08 0.12 -0.55 8.42 8.05 2vyeA1 LYS 404 HA -0.01 0.11 0.47 -0.75 4.32 4.14 2vyeA1 LYS 404 HB2 -0.01 -0.00 0.11 -0.04 1.87 1.94 2vyeA1 LYS 404 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 2vyeA1 LYS 404 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 2vyeA1 LYS 404 HG3 -0.01 0.02 0.10 -0.04 1.46 1.52 2vyeA1 LYS 404 HD2 -0.01 0.00 0.02 -0.04 1.69 1.67 2vyeA1 LYS 404 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2vyeA1 LYS 404 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2vyeA1 LYS 404 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2vyeA1 ASP 405 H -0.01 -0.03 -0.43 -0.55 8.40 7.38 2vyeA1 ASP 405 HA -0.01 -0.04 0.46 -0.75 4.63 4.29 2vyeA1 ASP 405 HB2 -0.01 0.04 0.02 -0.04 2.71 2.73 2vyeA1 ASP 405 HB3 -0.01 0.05 -0.04 -0.04 2.70 2.65 2vyeA1 SER 406 H -0.01 0.00 0.11 -0.55 8.46 8.02 2vyeA1 SER 406 HA -0.02 0.14 0.31 -0.75 4.49 4.17 2vyeA1 SER 406 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 2vyeA1 SER 406 HB3 -0.01 -0.27 0.24 -0.04 3.93 3.85 2vyeA1 GLU 407 H -0.02 0.07 0.16 -0.55 8.60 8.27 2vyeA1 GLU 407 HA -0.01 0.00 0.33 -0.75 4.29 3.85 2vyeA1 GLU 407 HB2 -0.01 0.16 -0.38 -0.04 2.09 1.82 2vyeA1 GLU 407 HB3 -0.01 0.03 0.26 -0.04 1.99 2.23 2vyeA1 GLU 407 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 2vyeA1 GLU 407 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.21 2vyeA1 ASN 408 H -0.03 -0.15 -0.01 -0.55 8.53 7.79 2vyeA1 ASN 408 HA -0.03 0.21 0.53 -0.75 4.76 4.72 2vyeA1 ASN 408 HB2 -0.05 -0.11 0.14 -0.04 2.88 2.82 2vyeA1 ASN 408 HB3 -0.06 -0.03 -0.04 -0.04 2.79 2.63 2vyeA1 ASN 408 HD21 -0.02 0.07 -0.04 -0.04 7.03 7.00 2vyeA1 ASN 408 HD22 -0.03 -0.07 -0.04 -0.04 7.74 7.56 2vyeA1 LYS 409 H -0.03 0.38 0.26 -0.55 8.42 8.48 2vyeA1 LYS 409 HA -0.07 -0.01 0.70 -0.75 4.32 4.19 2vyeA1 ASN 410 H -0.00 0.27 0.17 -0.55 8.53 8.42 2vyeA1 ASN 410 HA -0.01 0.12 0.61 -0.75 4.76 4.73 2vyeA1 ASN 410 HB2 0.03 0.09 -0.25 -0.04 2.88 2.70 2vyeA1 ASN 410 HB3 0.08 -0.09 0.04 -0.04 2.79 2.77 2vyeA1 ASN 410 HD21 -0.04 0.03 -0.00 -0.04 7.03 6.98 2vyeA1 ASN 410 HD22 -0.02 0.02 0.01 -0.04 7.74 7.72 2vyeA1 ILE 411 H -0.01 0.18 0.13 -0.55 8.25 8.00 2vyeA1 ILE 411 HA 0.01 -0.01 0.67 -0.75 4.18 4.09 2vyeA1 ILE 411 HB 0.00 -0.01 0.10 -0.04 1.89 1.95 2vyeA1 ILE 411 HG12 0.01 0.03 -0.46 -0.04 1.49 1.03 2vyeA1 ILE 411 HG13 0.02 0.05 -0.12 -0.04 1.21 1.12 2vyeA1 ILE 411 HG23 -0.01 -0.01 0.13 -0.04 0.93 1.00 2vyeA1 ILE 411 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2vyeA1 ILE 412 H 0.01 0.40 0.50 -0.55 8.25 8.61 2vyeA1 ILE 412 HA -0.04 0.07 0.78 -0.75 4.18 4.22 2vyeA1 ILE 412 HB -0.03 -0.02 0.11 -0.04 1.89 1.91 2vyeA1 ILE 412 HG12 -0.06 -0.05 -0.08 -0.04 1.49 1.26 2vyeA1 ILE 412 HG13 0.04 -0.05 -0.09 -0.04 1.21 1.06 2vyeA1 ILE 412 HG23 0.26 0.13 -0.10 -0.04 0.93 1.18 2vyeA1 ILE 412 HD13 0.01 -0.10 -0.11 -0.04 0.88 0.65 2vyeA1 GLU 413 H 0.00 0.61 0.39 -0.55 8.60 9.06 2vyeA1 GLU 413 HA 0.05 0.17 1.08 -0.75 4.29 4.83 2vyeA1 GLU 413 HB2 0.15 -0.01 0.17 -0.04 2.09 2.36 2vyeA1 GLU 413 HB3 0.09 0.08 0.06 -0.04 1.99 2.19 2vyeA1 GLU 413 HG2 0.04 0.04 -0.12 -0.04 2.34 2.27 2vyeA1 GLU 413 HG3 0.00 -0.00 -0.07 -0.04 2.34 2.24 2vyeA1 ILE 414 H 0.04 0.57 0.15 -0.55 8.25 8.45 2vyeA1 ILE 414 HA -0.02 0.13 1.00 -0.75 4.18 4.53 2vyeA1 ILE 414 HB 0.01 0.02 -0.06 -0.04 1.89 1.82 2vyeA1 ILE 414 HG12 -0.25 0.01 -0.13 -0.04 1.49 1.08 2vyeA1 ILE 414 HG13 -0.05 -0.04 -0.29 -0.04 1.21 0.79 2vyeA1 ILE 414 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.62 2vyeA1 ILE 414 HD13 -0.07 -0.02 -0.14 -0.04 0.88 0.61 2vyeA1 ILE 415 H 0.05 0.62 0.23 -0.55 8.25 8.60 2vyeA1 ILE 415 HA 0.04 0.26 0.93 -0.75 4.18 4.66 2vyeA1 ILE 415 HB 0.13 -0.07 0.16 -0.04 1.89 2.06 2vyeA1 ILE 415 HG12 0.06 0.09 -0.18 -0.04 1.49 1.42 2vyeA1 ILE 415 HG13 0.10 -0.05 -0.30 -0.04 1.21 0.92 2vyeA1 ILE 415 HG23 0.05 0.01 -0.09 -0.04 0.93 0.86 2vyeA1 ILE 415 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 2vyeA1 ILE 416 H 0.01 0.33 0.02 -0.55 8.25 8.06 2vyeA1 ILE 416 HA -0.11 -0.11 0.79 -0.75 4.18 4.00 2vyeA1 ILE 416 HB 0.01 0.06 0.03 -0.04 1.89 1.94 2vyeA1 ILE 416 HG12 -0.02 -0.08 -0.06 -0.04 1.49 1.29 2vyeA1 ILE 416 HG13 0.00 -0.00 -0.09 -0.04 1.21 1.08 2vyeA1 ILE 416 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2vyeA1 ILE 416 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 2vyeA1 ALA 417 H -0.20 0.19 0.24 -0.55 8.40 8.08 2vyeA1 ALA 417 HA 0.04 0.23 0.79 -0.75 4.34 4.64 2vyeA1 ALA 417 HB3 0.15 -0.03 0.03 -0.04 1.41 1.52 2vyeA1 LYS 418 H -0.07 0.37 0.02 -0.55 8.42 8.19 2vyeA1 LYS 418 HA -0.01 0.14 0.45 -0.75 4.32 4.15 2vyeA1 LYS 418 HB2 -0.01 0.11 -0.11 -0.04 1.87 1.82 2vyeA1 LYS 418 HB3 -0.05 -0.18 -0.13 -0.04 1.79 1.39 2vyeA1 LYS 418 HG2 -0.02 0.10 -0.35 -0.04 1.46 1.14 2vyeA1 LYS 418 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2vyeA1 LYS 418 HD2 -0.01 -0.10 -0.08 -0.04 1.69 1.46 2vyeA1 LYS 418 HD3 -0.03 -0.05 -0.22 -0.04 1.68 1.34 2vyeA1 LYS 418 HE2 -0.01 -0.00 -0.07 -0.04 2.99 2.86 2vyeA1 LYS 418 HE3 -0.00 -0.09 -0.05 -0.04 2.99 2.81 2vyeA1 GLN 419 H -0.00 0.22 0.02 -0.55 8.47 8.16 2vyeA1 GLN 419 HA -0.01 0.38 0.63 -0.75 4.36 4.61 2vyeA1 GLN 419 HB2 0.00 0.12 -0.21 -0.04 2.15 2.02 2vyeA1 GLN 419 HB3 0.01 -0.09 -0.11 -0.04 2.02 1.80 2vyeA1 GLN 419 HG2 0.02 -0.08 -0.32 -0.04 2.40 1.97 2vyeA1 GLN 419 HG3 0.01 0.00 0.03 -0.04 2.39 2.40 2vyeA1 GLN 419 HE21 0.08 0.05 -0.08 -0.04 6.97 6.98 2vyeA1 GLN 419 HE22 0.06 -0.05 -0.07 -0.04 7.69 7.59 2vyeA1 ARG 420 H -0.01 0.51 0.24 -0.55 8.46 8.65 2vyeA1 ARG 420 HA 0.00 0.00 0.39 -0.75 4.34 3.98 2vyeA1 ARG 420 HB2 -0.00 0.02 0.19 -0.04 1.90 2.06 2vyeA1 ARG 420 HB3 0.00 -0.05 0.14 -0.04 1.80 1.86 2vyeA1 ARG 420 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 2vyeA1 ARG 420 HG3 0.01 0.04 -0.29 -0.04 1.67 1.39 2vyeA1 ARG 420 HD2 0.01 0.00 0.08 -0.04 3.22 3.26 2vyeA1 ARG 420 HD3 0.00 0.00 0.05 -0.04 3.22 3.23 2vyeA1 ASN 421 H 0.01 0.12 -0.21 -0.55 8.53 7.90 2vyeA1 ASN 421 HA 0.01 0.20 0.92 -0.75 4.76 5.14 2vyeA1 ASN 421 HB2 0.02 -0.04 0.09 -0.04 2.88 2.90 2vyeA1 ASN 421 HB3 0.02 0.04 0.13 -0.04 2.79 2.93 2vyeA1 ASN 421 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 2vyeA1 ASN 421 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2vyeA1 GLY 422 H 0.02 0.38 -0.23 -0.55 8.43 8.05 2vyeA1 GLY 422 HA2 0.03 0.22 0.36 -0.51 4.01 4.11 2vyeA1 GLY 422 HA3 0.03 0.04 0.06 -0.51 4.01 3.62 2vyeA1 VAL 427 HA 0.05 -0.04 0.16 -0.75 4.13 3.55 2vyeA1 VAL 427 HB 0.03 -0.01 0.01 -0.04 2.12 2.11 2vyeA1 VAL 427 HG13 0.05 -0.04 -0.04 -0.04 0.97 0.90 2vyeA1 VAL 427 HG23 0.05 0.01 -0.10 -0.04 0.95 0.88 2vyeA1 GLN 428 H 0.06 0.12 0.13 -0.55 8.47 8.24 2vyeA1 GLN 428 HA 0.06 0.02 0.66 -0.75 4.36 4.35 2vyeA1 GLN 428 HB2 0.05 0.04 -0.32 -0.04 2.15 1.88 2vyeA1 GLN 428 HB3 0.05 -0.03 0.01 -0.04 2.02 2.01 2vyeA1 GLN 428 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.36 2vyeA1 GLN 428 HG3 0.05 0.04 0.27 -0.04 2.39 2.70 2vyeA1 GLN 428 HE21 0.03 -0.03 -0.04 -0.04 6.97 6.89 2vyeA1 GLN 428 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 2vyeA1 LEU 429 H 0.10 0.47 0.22 -0.55 8.37 8.61 2vyeA1 LEU 429 HA 0.12 0.25 0.99 -0.75 4.35 4.95 2vyeA1 LEU 429 HB2 0.32 -0.09 0.01 -0.04 1.64 1.83 2vyeA1 LEU 429 HB3 0.44 0.08 -0.05 -0.04 1.64 2.07 2vyeA1 LEU 429 HG 0.04 0.08 -0.08 -0.04 1.64 1.64 2vyeA1 LEU 429 HD13 0.02 0.10 -0.39 -0.04 0.93 0.63 2vyeA1 LEU 429 HD23 -0.49 -0.02 -0.12 -0.04 0.89 0.23 2vyeA1 ALA 430 H 0.08 0.52 0.31 -0.55 8.40 8.77 2vyeA1 ALA 430 HA 0.01 -0.03 0.71 -0.75 4.34 4.28 2vyeA1 ALA 430 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2vyeA1 PHE 431 H -0.00 0.41 0.30 -0.55 8.34 8.49 2vyeA1 PHE 431 HA -0.57 0.24 1.05 -0.75 4.62 4.59 2vyeA1 PHE 431 HB2 -0.64 0.01 0.07 -0.04 3.15 2.55 2vyeA1 PHE 431 HB3 -0.25 0.12 0.19 -0.04 3.06 3.09 2vyeA1 PHE 431 HD2 -0.64 0.06 -0.06 -0.04 7.28 6.60 2vyeA1 PHE 431 HE2 -0.00 -0.03 -0.13 -0.04 7.38 7.17 2vyeA1 PHE 431 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2vyeA1 ILE 432 H -1.50 0.48 0.14 -0.55 8.25 6.82 2vyeA1 ILE 432 HA -0.47 0.24 1.09 -0.75 4.18 4.28 2vyeA1 ILE 432 HB -0.30 -0.06 -0.01 -0.04 1.89 1.48 2vyeA1 ILE 432 HG12 -0.15 0.10 -0.16 -0.04 1.49 1.24 2vyeA1 ILE 432 HG13 -0.19 -0.01 -0.56 -0.04 1.21 0.41 2vyeA1 ILE 432 HG23 -0.22 -0.08 -0.13 -0.04 0.93 0.45 2vyeA1 ILE 432 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 2vyeA1 LYS 433 H -0.35 0.31 0.10 -0.55 8.42 7.93 2vyeA1 LYS 433 HA -0.03 0.11 0.48 -0.75 4.32 4.13 2vyeA1 LYS 433 HB2 -0.08 0.04 0.02 -0.04 1.87 1.81 2vyeA1 LYS 433 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 2vyeA1 LYS 433 HG2 0.46 0.00 -0.07 -0.04 1.46 1.81 2vyeA1 LYS 433 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 2vyeA1 LYS 433 HD2 0.01 0.05 -0.10 -0.04 1.69 1.61 2vyeA1 LYS 433 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 2vyeA1 LYS 433 HE2 0.11 -0.03 -0.08 -0.04 2.99 2.94 2vyeA1 LYS 433 HE3 0.07 0.06 -0.17 -0.04 2.99 2.91 2vyeA1 GLU 434 H -0.39 0.13 -0.10 -0.55 8.60 7.69 2vyeA1 GLU 434 HA -0.24 0.09 0.44 -0.75 4.29 3.83 2vyeA1 GLU 434 HB2 -1.23 0.03 -0.02 -0.04 2.09 0.83 2vyeA1 GLU 434 HB3 -0.67 -0.00 -0.01 -0.04 1.99 1.27 2vyeA1 GLU 434 HG2 -0.29 0.04 0.01 -0.04 2.34 2.06 2vyeA1 GLU 434 HG3 -0.22 0.00 0.01 -0.04 2.34 2.09 2vyeA1 TYR 435 H -0.37 0.02 -0.33 -0.55 8.29 7.06 2vyeA1 TYR 435 HA -0.03 0.19 0.85 -0.75 4.56 4.81 2vyeA1 TYR 435 HB2 -0.07 -0.01 -0.19 -0.04 3.06 2.75 2vyeA1 TYR 435 HB3 -0.04 0.13 -0.11 -0.04 2.98 2.93 2vyeA1 TYR 435 HD2 -0.06 0.31 -0.36 -0.04 7.15 7.01 2vyeA1 TYR 435 HE2 -0.04 -0.03 -0.28 -0.04 6.85 6.46 2vyeA1 ASN 436 H -0.15 0.05 -0.19 -0.55 8.53 7.70 2vyeA1 ASN 436 HA 0.10 0.04 0.41 -0.75 4.76 4.55 2vyeA1 ASN 436 HB2 0.15 -0.04 -0.05 -0.04 2.88 2.91 2vyeA1 ASN 436 HB3 0.12 0.17 -0.16 -0.04 2.79 2.88 2vyeA1 ASN 436 HD21 0.17 -0.11 0.00 -0.04 7.03 7.04 2vyeA1 ASN 436 HD22 0.13 0.11 0.12 -0.04 7.74 8.06 2vyeA1 LYS 437 H -0.34 0.17 0.14 -0.55 8.42 7.84 2vyeA1 LYS 437 HA 0.25 0.21 0.79 -0.75 4.32 4.81 2vyeA1 LYS 437 HB2 0.10 0.09 -0.33 -0.04 1.87 1.68 2vyeA1 LYS 437 HB3 0.04 -0.08 -0.12 -0.04 1.79 1.59 2vyeA1 LYS 437 HG2 0.19 -0.51 0.24 -0.04 1.46 1.34 2vyeA1 LYS 437 HG3 0.12 0.03 0.10 -0.04 1.46 1.66 2vyeA1 LYS 437 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 2vyeA1 LYS 437 HD3 0.04 0.07 0.03 -0.04 1.68 1.79 2vyeA1 LYS 437 HE2 0.01 0.33 0.24 -0.04 2.99 3.53 2vyeA1 LYS 437 HE3 0.10 -0.20 -0.09 -0.04 2.99 2.76 2vyeA1 PHE 438 H 0.30 0.35 0.18 -0.55 8.34 8.62 2vyeA1 PHE 438 HA 0.14 0.17 0.92 -0.75 4.62 5.10 2vyeA1 PHE 438 HB2 0.24 -0.04 -0.05 -0.04 3.15 3.26 2vyeA1 PHE 438 HB3 0.14 0.05 -0.09 -0.04 3.06 3.12 2vyeA1 PHE 438 HD2 0.18 -0.04 -0.36 -0.04 7.28 7.02 2vyeA1 PHE 438 HE2 0.18 -0.04 -0.14 -0.04 7.38 7.34 2vyeA1 PHE 438 HZ 0.06 -0.00 -0.06 -0.04 7.32 7.27 2vyeA1 VAL 439 H 0.14 0.63 0.27 -0.55 8.24 8.73 2vyeA1 VAL 439 HA 0.20 0.16 0.95 -0.75 4.13 4.69 2vyeA1 VAL 439 HB 0.05 -0.04 -0.02 -0.04 2.12 2.07 2vyeA1 VAL 439 HG13 0.06 0.13 -0.08 -0.04 0.97 1.04 2vyeA1 VAL 439 HG23 0.05 -0.03 -0.22 -0.04 0.95 0.70 2vyeA1 ASN 440 H 0.14 0.07 0.11 -0.55 8.53 8.31 2vyeA1 ASN 440 HA 0.18 0.03 0.49 -0.75 4.76 4.70 2vyeA1 ASN 440 HB2 0.09 -0.05 0.16 -0.04 2.88 3.04 2vyeA1 ASN 440 HB3 0.10 0.08 0.13 -0.04 2.79 3.06 2vyeA1 ASN 440 HD21 0.21 0.28 0.27 -0.04 7.03 7.75 2vyeA1 ASN 440 HD22 0.19 -0.04 0.12 -0.04 7.74 7.96