============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 4 0.900 38.270 -11.652 19.095 -99.200 -91.000 TYR 8 0.840 32.842 -6.958 12.416 -99.200 -91.000 PHE 19 1.000 18.638 3.651 24.012 -99.200 -91.000 TYR 26 0.840 41.129 -3.490 12.543 -99.200 -91.000 HIS 27 0.900 35.874 -8.656 8.158 -99.200 -91.000 TYR 55 0.840 12.670 1.963 6.720 -99.200 -91.000 HIS 61 0.900 22.561 4.110 -4.069 -99.200 -91.000 HIS 63 0.900 27.478 7.383 -3.478 -99.200 -91.000 TYR 68 0.840 29.961 -3.558 6.387 -99.200 -91.000 TYR 83 0.840 34.291 5.709 11.892 -99.200 -91.000 PHE 89 1.000 27.995 21.145 10.441 -99.200 -91.000 TYR 91 0.840 34.750 18.596 1.222 -99.200 -91.000 PHE 106 1.000 30.861 16.266 -1.865 -99.200 -91.000 PHE 107 1.000 21.368 17.945 -6.033 -99.200 -91.000 TYR 116 0.840 18.435 0.997 -3.632 -99.200 -91.000 HIS 118 0.900 12.052 9.409 -2.430 -99.200 -91.000 HIS 120 0.900 14.323 -1.171 -2.926 -99.200 -91.000 HIS 124 0.900 17.102 10.436 6.054 -99.200 -91.000 HIS 137 0.900 38.706 5.959 -1.259 -99.200 -91.000 PHE 145 1.000 18.008 5.204 5.562 -99.200 -91.000 TYR 150 0.840 20.075 21.701 5.922 -99.200 -91.000 TYR 161 0.840 2.120 11.225 3.526 -99.200 -91.000 TRP 169 1.040 12.023 22.285 1.686 -99.200 -91.000 TRP6 169 1.020 10.887 24.134 0.766 -99.200 -91.000 TYR 176 0.840 20.444 29.146 -1.095 -99.200 -91.000 PHE 185 1.000 13.508 28.568 2.705 -99.200 -91.000 PHE 194 1.000 10.164 26.537 12.747 -99.200 -91.000 TYR 202 0.840 14.354 30.033 -2.577 -99.200 -91.000 PHE 207 1.000 26.670 33.071 -5.521 -99.200 -91.000 HIS 231 0.900 10.957 10.617 -14.403 -99.200 -91.000 TRP 238 1.040 23.835 22.646 -12.872 -99.200 -91.000 TRP6 238 1.020 23.682 21.448 -10.821 -99.200 -91.000 PHE 239 1.000 21.048 14.646 -11.053 -99.200 -91.000 TYR 246 0.840 28.706 5.488 -8.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3daeA1 ASP 48 HA 0.00 -0.07 0.16 -0.75 4.63 3.96 3daeA1 ASP 48 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.72 3daeA1 ASP 48 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73 3daeA1 GLY 49 H 0.00 -0.11 0.11 -0.55 8.43 7.89 3daeA1 GLY 49 HA2 -0.01 0.15 -0.35 -0.51 4.01 3.28 3daeA1 GLY 49 HA3 -0.03 0.14 0.16 -0.51 4.01 3.76 3daeA1 ALA 50 H 0.02 0.03 0.16 -0.55 8.40 8.06 3daeA1 ALA 50 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 3daeA1 ALA 50 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 3daeA1 HIS 51 H 0.01 0.03 -1.04 -0.55 8.41 6.86 3daeA1 HIS 51 HA -0.01 0.14 0.25 -0.75 4.63 4.25 3daeA1 HIS 51 HB2 -0.05 -0.09 0.19 -0.04 3.26 3.27 3daeA1 HIS 51 HB3 -0.02 0.63 1.04 -0.04 3.20 4.80 3daeA1 HIS 51 HD2 -0.02 0.08 -0.01 -0.04 6.97 6.97 3daeA1 HIS 51 HE1 -0.04 -0.07 -0.03 -0.04 7.75 7.57 3daeA1 ILE 52 H 0.52 0.08 0.00 -0.55 8.25 8.31 3daeA1 ILE 52 HA -0.01 0.13 0.63 -0.75 4.18 4.18 3daeA1 ILE 52 HB 0.12 -0.00 -0.03 -0.04 1.89 1.93 3daeA1 ILE 52 HG12 0.02 -0.28 -0.89 -0.04 1.49 0.29 3daeA1 ILE 52 HG13 0.02 -0.03 -0.22 -0.04 1.21 0.94 3daeA1 ILE 52 HG23 0.05 0.02 -0.11 -0.04 0.93 0.84 3daeA1 ILE 52 HD13 -0.04 0.04 -0.03 -0.04 0.88 0.81 3daeA1 GLY 53 H 0.13 0.19 0.13 -0.55 8.43 8.33 3daeA1 GLY 53 HA2 0.06 0.03 0.36 -0.51 4.01 3.95 3daeA1 GLY 53 HA3 0.07 0.10 0.30 -0.51 4.01 3.97 3daeA1 ASN 54 H -0.09 0.08 -0.03 -0.55 8.53 7.94 3daeA1 ASN 54 HA -0.42 -0.03 0.37 -0.75 4.76 3.93 3daeA1 ASN 54 HB2 -0.38 0.63 0.79 -0.04 2.88 3.87 3daeA1 ASN 54 HB3 -1.12 -0.13 0.15 -0.04 2.79 1.65 3daeA1 ASN 54 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 3daeA1 ASN 54 HD22 -0.00 0.07 0.04 -0.04 7.74 7.81 3daeA1 TYR 55 H 0.03 0.34 -0.50 -0.55 8.29 7.61 3daeA1 TYR 55 HA -0.21 0.34 0.81 -0.75 4.56 4.75 3daeA1 TYR 55 HB2 -0.01 0.10 -0.06 -0.04 3.06 3.05 3daeA1 TYR 55 HB3 -0.03 -0.05 -0.26 -0.04 2.98 2.60 3daeA1 TYR 55 HD2 0.01 0.13 -0.28 -0.04 7.15 6.97 3daeA1 TYR 55 HE2 0.06 0.04 -0.14 -0.04 6.85 6.76 3daeA1 GLN 56 H -0.28 0.54 0.20 -0.55 8.47 8.38 3daeA1 GLN 56 HA -0.02 0.11 0.76 -0.75 4.36 4.46 3daeA1 GLN 56 HB2 -0.66 0.03 0.13 -0.04 2.15 1.61 3daeA1 GLN 56 HB3 -0.08 0.12 -0.01 -0.04 2.02 2.01 3daeA1 GLN 56 HG2 -0.14 0.10 -0.01 -0.04 2.40 2.31 3daeA1 GLN 56 HG3 -0.30 -0.13 -0.21 -0.04 2.39 1.70 3daeA1 GLN 56 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.88 3daeA1 GLN 56 HE22 -0.09 0.03 -0.00 -0.04 7.69 7.58 3daeA1 ILE 57 H 0.06 0.07 -0.10 -0.55 8.25 7.73 3daeA1 ILE 57 HA 0.05 0.13 0.43 -0.75 4.18 4.04 3daeA1 ILE 57 HB 0.04 -0.10 0.10 -0.04 1.89 1.89 3daeA1 ILE 57 HG12 0.03 0.09 -0.12 -0.04 1.49 1.45 3daeA1 ILE 57 HG13 0.05 0.01 -0.06 -0.04 1.21 1.16 3daeA1 ILE 57 HG23 0.02 0.03 -0.14 -0.04 0.93 0.79 3daeA1 ILE 57 HD13 0.01 -0.07 -0.04 -0.04 0.88 0.74 3daeA1 VAL 58 H 0.04 0.39 0.31 -0.55 8.24 8.43 3daeA1 VAL 58 HA 0.06 0.20 0.93 -0.75 4.13 4.56 3daeA1 VAL 58 HB 0.02 -0.06 0.07 -0.04 2.12 2.11 3daeA1 VAL 58 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3daeA1 VAL 58 HG23 0.13 0.04 -0.12 -0.04 0.95 0.96 3daeA1 LYS 59 H 0.01 0.24 0.30 -0.55 8.42 8.41 3daeA1 LYS 59 HA 0.01 0.09 0.48 -0.75 4.32 4.15 3daeA1 LYS 59 HB2 0.01 0.03 0.05 -0.04 1.87 1.92 3daeA1 LYS 59 HB3 0.01 0.22 -0.01 -0.04 1.79 1.97 3daeA1 LYS 59 HG2 0.00 0.05 -0.16 -0.04 1.46 1.31 3daeA1 LYS 59 HG3 -0.01 -0.13 -0.10 -0.04 1.46 1.18 3daeA1 LYS 59 HD2 0.00 -0.07 -0.45 -0.04 1.69 1.13 3daeA1 LYS 59 HD3 0.01 0.08 -0.18 -0.04 1.68 1.55 3daeA1 LYS 59 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 3daeA1 LYS 59 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.83 3daeA1 THR 60 H 0.01 0.19 0.13 -0.55 8.28 8.07 3daeA1 THR 60 HA 0.02 0.02 0.80 -0.75 4.39 4.48 3daeA1 THR 60 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 3daeA1 THR 60 HG23 0.01 0.00 0.11 -0.04 1.22 1.30 3daeA1 LEU 61 H 0.02 0.24 0.44 -0.55 8.37 8.53 3daeA1 LEU 61 HA 0.03 0.05 0.50 -0.75 4.35 4.18 3daeA1 LEU 61 HB2 0.05 0.06 0.10 -0.04 1.64 1.81 3daeA1 LEU 61 HB3 0.07 -0.01 0.03 -0.04 1.64 1.68 3daeA1 LEU 61 HG -0.00 -0.02 0.11 -0.04 1.64 1.69 3daeA1 LEU 61 HD13 0.05 -0.00 -0.11 -0.04 0.93 0.82 3daeA1 LEU 61 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 3daeA1 GLY 62 H 0.03 0.40 0.15 -0.55 8.43 8.46 3daeA1 GLY 62 HA2 0.03 0.16 0.64 -0.51 4.01 4.32 3daeA1 GLY 62 HA3 0.03 0.03 0.26 -0.51 4.01 3.83 3daeA1 GLU 63 H 0.02 0.31 0.22 -0.55 8.60 8.61 3daeA1 GLU 63 HA 0.02 0.01 0.88 -0.75 4.29 4.44 3daeA1 GLU 63 HB2 0.01 0.02 -0.24 -0.04 2.09 1.85 3daeA1 GLU 63 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 3daeA1 GLU 63 HG2 0.00 0.04 0.10 -0.04 2.34 2.44 3daeA1 GLU 63 HG3 0.01 -0.01 0.16 -0.04 2.34 2.46 3daeA1 GLY 64 H -0.00 0.37 0.16 -0.55 8.43 8.41 3daeA1 GLY 64 HA2 -0.04 0.11 0.30 -0.51 4.01 3.86 3daeA1 GLY 64 HA3 -0.04 0.06 0.51 -0.51 4.01 4.03 3daeA1 SER 65 H -0.23 0.14 0.10 -0.55 8.46 7.93 3daeA1 SER 65 HA -0.19 0.11 0.34 -0.75 4.49 4.00 3daeA1 SER 65 HB2 -1.28 -0.24 0.23 -0.04 3.95 2.62 3daeA1 SER 65 HB3 -0.50 0.07 0.08 -0.04 3.93 3.54 3daeA1 PHE 66 H -1.41 0.06 0.09 -0.55 8.34 6.52 3daeA1 PHE 66 HA 0.00 0.11 0.67 -0.75 4.62 4.65 3daeA1 PHE 66 HB2 0.00 0.20 0.11 -0.04 3.15 3.42 3daeA1 PHE 66 HB3 0.00 -0.18 0.14 -0.04 3.06 2.98 3daeA1 PHE 66 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 3daeA1 PHE 66 HE2 0.00 0.06 -0.02 -0.04 7.38 7.38 3daeA1 PHE 66 HZ 0.00 0.06 -0.00 -0.04 7.32 7.34 3daeA1 GLY 67 H 0.30 -0.14 -0.11 -0.55 8.43 7.93 3daeA1 GLY 67 HA2 0.23 0.05 0.17 -0.51 4.01 3.95 3daeA1 GLY 67 HA3 0.09 -0.16 0.02 -0.51 4.01 3.46 3daeA1 LYS 68 H 0.04 -0.16 -0.08 -0.55 8.42 7.67 3daeA1 LYS 68 HA 0.03 0.01 0.51 -0.75 4.32 4.12 3daeA1 LYS 68 HB2 0.03 -0.03 0.06 -0.04 1.87 1.90 3daeA1 LYS 68 HB3 0.05 0.21 0.24 -0.04 1.79 2.25 3daeA1 LYS 68 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 3daeA1 LYS 68 HG3 0.03 -0.03 -0.17 -0.04 1.46 1.24 3daeA1 LYS 68 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.57 3daeA1 LYS 68 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 3daeA1 LYS 68 HE2 0.02 0.02 0.03 -0.04 2.99 3.01 3daeA1 LYS 68 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 3daeA1 VAL 69 H 0.04 0.50 0.12 -0.55 8.24 8.36 3daeA1 VAL 69 HA 0.04 0.42 1.09 -0.75 4.13 4.93 3daeA1 VAL 69 HB 0.05 -0.11 0.08 -0.04 2.12 2.10 3daeA1 VAL 69 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.78 3daeA1 VAL 69 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.71 3daeA1 LYS 70 H 0.02 0.42 0.27 -0.55 8.42 8.58 3daeA1 LYS 70 HA 0.01 0.03 1.17 -0.75 4.32 4.79 3daeA1 LYS 70 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 3daeA1 LYS 70 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 3daeA1 LYS 70 HG2 0.02 -0.04 -0.13 -0.04 1.46 1.26 3daeA1 LYS 70 HG3 0.02 0.01 -0.22 -0.04 1.46 1.23 3daeA1 LYS 70 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 3daeA1 LYS 70 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.49 3daeA1 LYS 70 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.88 3daeA1 LYS 70 HE3 0.01 0.04 -0.08 -0.04 2.99 2.93 3daeA1 LEU 71 H -0.01 0.50 0.43 -0.55 8.37 8.75 3daeA1 LEU 71 HA -0.07 0.30 1.03 -0.75 4.35 4.87 3daeA1 LEU 71 HB2 -0.18 -0.01 0.12 -0.04 1.64 1.53 3daeA1 LEU 71 HB3 -0.07 0.01 0.25 -0.04 1.64 1.78 3daeA1 LEU 71 HG -0.12 0.05 -0.05 -0.04 1.64 1.47 3daeA1 LEU 71 HD13 -0.79 0.03 0.04 -0.04 0.93 0.18 3daeA1 LEU 71 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 3daeA1 ALA 72 H -0.01 0.56 0.41 -0.55 8.40 8.81 3daeA1 ALA 72 HA 0.12 0.22 0.52 -0.75 4.34 4.44 3daeA1 ALA 72 HB3 0.07 -0.04 -0.37 -0.04 1.41 1.03 3daeA1 TYR 73 H 0.05 0.16 0.13 -0.55 8.29 8.08 3daeA1 TYR 73 HA 0.15 0.28 0.67 -0.75 4.56 4.91 3daeA1 TYR 73 HB2 0.06 0.19 -0.30 -0.04 3.06 2.97 3daeA1 TYR 73 HB3 0.03 -0.03 -0.35 -0.04 2.98 2.59 3daeA1 TYR 73 HD2 0.02 -0.01 -0.17 -0.04 7.15 6.94 3daeA1 TYR 73 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.78 3daeA1 HIS 74 H 0.25 0.52 0.03 -0.55 8.41 8.66 3daeA1 HIS 74 HA -0.47 0.19 0.38 -0.75 4.63 3.98 3daeA1 HIS 74 HB2 -0.12 0.17 0.11 -0.04 3.26 3.39 3daeA1 HIS 74 HB3 -0.08 -0.37 0.17 -0.04 3.20 2.88 3daeA1 HIS 74 HD2 -0.66 0.08 -0.04 -0.04 6.97 6.31 3daeA1 HIS 74 HE1 -0.14 0.06 0.04 -0.04 7.75 7.68 3daeA1 THR 75 H -0.68 1.04 0.49 -0.55 8.28 8.58 3daeA1 THR 75 HA -0.36 0.09 0.36 -0.75 4.39 3.73 3daeA1 THR 75 HB -0.38 -0.01 0.02 -0.04 4.32 3.92 3daeA1 THR 75 HG23 -0.41 -0.00 0.16 -0.04 1.22 0.93 3daeA1 THR 76 H -0.29 0.01 -0.01 -0.55 8.28 7.43 3daeA1 THR 76 HA -0.01 0.23 0.69 -0.75 4.39 4.55 3daeA1 THR 76 HB -0.04 0.02 0.04 -0.04 4.32 4.31 3daeA1 THR 76 HG23 0.01 -0.02 0.08 -0.04 1.22 1.24 3daeA1 THR 77 H 0.64 -0.07 -0.09 -0.55 8.28 8.22 3daeA1 THR 77 HA 0.04 0.19 0.53 -0.75 4.39 4.39 3daeA1 THR 77 HB -0.38 -0.07 0.12 -0.04 4.32 3.95 3daeA1 THR 77 HG23 -0.10 -0.13 -0.10 -0.04 1.22 0.85 3daeA1 GLY 78 H 0.20 0.27 -0.13 -0.55 8.43 8.22 3daeA1 GLY 78 HA2 0.41 0.17 0.24 -0.51 4.01 4.32 3daeA1 GLY 78 HA3 0.12 0.13 0.46 -0.51 4.01 4.21 3daeA1 GLN 79 H 0.07 -0.02 -0.42 -0.55 8.47 7.56 3daeA1 GLN 79 HA 0.09 0.04 0.42 -0.75 4.36 4.16 3daeA1 GLN 79 HB2 -0.04 0.04 0.07 -0.04 2.15 2.19 3daeA1 GLN 79 HB3 -0.08 -0.13 0.08 -0.04 2.02 1.85 3daeA1 GLN 79 HG2 -0.18 -0.02 -0.03 -0.04 2.40 2.12 3daeA1 GLN 79 HG3 0.11 0.18 -0.36 -0.04 2.39 2.29 3daeA1 GLN 79 HE21 0.21 -0.02 0.14 -0.04 6.97 7.26 3daeA1 GLN 79 HE22 0.30 0.25 0.25 -0.04 7.69 8.44 3daeA1 LYS 80 H 0.15 0.07 0.27 -0.55 8.42 8.36 3daeA1 LYS 80 HA 0.18 0.25 0.86 -0.75 4.32 4.85 3daeA1 LYS 80 HB2 0.27 -0.05 0.16 -0.04 1.87 2.21 3daeA1 LYS 80 HB3 0.06 -0.00 0.12 -0.04 1.79 1.93 3daeA1 LYS 80 HG2 0.02 0.06 0.06 -0.04 1.46 1.55 3daeA1 LYS 80 HG3 0.08 0.04 0.13 -0.04 1.46 1.66 3daeA1 LYS 80 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 3daeA1 LYS 80 HD3 0.18 -0.05 0.04 -0.04 1.68 1.81 3daeA1 LYS 80 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.97 3daeA1 LYS 80 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.93 3daeA1 VAL 81 H 0.10 0.57 0.39 -0.55 8.24 8.75 3daeA1 VAL 81 HA 0.24 0.17 0.87 -0.75 4.13 4.66 3daeA1 VAL 81 HB 0.18 -0.10 -0.29 -0.04 2.12 1.87 3daeA1 VAL 81 HG13 -0.07 0.01 -0.37 -0.04 0.97 0.49 3daeA1 VAL 81 HG23 0.30 0.06 -0.30 -0.04 0.95 0.97 3daeA1 ALA 82 H 0.17 0.38 0.02 -0.55 8.40 8.42 3daeA1 ALA 82 HA 0.04 0.28 1.05 -0.75 4.34 4.95 3daeA1 ALA 82 HB3 0.16 -0.01 -0.03 -0.04 1.41 1.50 3daeA1 LEU 83 H 0.01 0.63 0.23 -0.55 8.37 8.70 3daeA1 LEU 83 HA -0.02 0.55 1.07 -0.75 4.35 5.19 3daeA1 LEU 83 HB2 -0.01 -0.14 0.17 -0.04 1.64 1.62 3daeA1 LEU 83 HB3 -0.03 0.01 -0.05 -0.04 1.64 1.53 3daeA1 LEU 83 HG -0.05 -0.03 -0.40 -0.04 1.64 1.12 3daeA1 LEU 83 HD13 -0.02 -0.03 -0.23 -0.04 0.93 0.61 3daeA1 LEU 83 HD23 -0.21 0.03 -0.21 -0.04 0.89 0.46 3daeA1 LYS 84 H 0.01 0.39 0.23 -0.55 8.42 8.48 3daeA1 LYS 84 HA 0.03 0.16 0.95 -0.75 4.32 4.71 3daeA1 LYS 84 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.84 3daeA1 LYS 84 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 3daeA1 LYS 84 HG2 0.01 0.07 -0.26 -0.04 1.46 1.23 3daeA1 LYS 84 HG3 0.05 0.01 -0.06 -0.04 1.46 1.41 3daeA1 LYS 84 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 3daeA1 LYS 84 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 3daeA1 LYS 84 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 3daeA1 LYS 84 HE3 0.07 -0.04 -0.08 -0.04 2.99 2.90 3daeA1 ILE 85 H 0.04 0.58 0.34 -0.55 8.25 8.66 3daeA1 ILE 85 HA 0.01 0.14 0.95 -0.75 4.18 4.52 3daeA1 ILE 85 HB 0.04 0.26 0.25 -0.04 1.89 2.40 3daeA1 ILE 85 HG12 0.01 -0.09 -0.09 -0.04 1.49 1.28 3daeA1 ILE 85 HG13 0.01 -0.06 -0.25 -0.04 1.21 0.87 3daeA1 ILE 85 HG23 0.02 -0.04 -0.06 -0.04 0.93 0.80 3daeA1 ILE 85 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3daeA1 ILE 86 H 0.01 0.22 0.27 -0.55 8.25 8.21 3daeA1 ILE 86 HA 0.03 0.03 0.74 -0.75 4.18 4.23 3daeA1 ILE 86 HB -0.08 -0.03 0.07 -0.04 1.89 1.81 3daeA1 ILE 86 HG12 -0.08 0.12 -0.60 -0.04 1.49 0.89 3daeA1 ILE 86 HG13 -0.03 0.13 -0.45 -0.04 1.21 0.81 3daeA1 ILE 86 HG23 -0.32 -0.02 0.04 -0.04 0.93 0.59 3daeA1 ILE 86 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.59 3daeA1 ASN 87 H 0.02 0.08 0.19 -0.55 8.53 8.28 3daeA1 ASN 87 HA 0.00 0.46 0.55 -0.75 4.76 5.02 3daeA1 ASN 87 HB2 0.03 -0.26 0.20 -0.04 2.88 2.80 3daeA1 ASN 87 HB3 0.03 0.12 -0.16 -0.04 2.79 2.74 3daeA1 ASN 87 HD21 0.07 0.10 -0.00 -0.04 7.03 7.16 3daeA1 ASN 87 HD22 0.05 -0.01 0.04 -0.04 7.74 7.77 3daeA1 LYS 88 H 0.02 0.18 0.15 -0.55 8.42 8.21 3daeA1 LYS 88 HA 0.02 0.13 0.55 -0.75 4.32 4.27 3daeA1 LYS 88 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 3daeA1 LYS 88 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 3daeA1 LYS 88 HG2 0.01 0.11 0.17 -0.04 1.46 1.71 3daeA1 LYS 88 HG3 0.02 -0.05 0.15 -0.04 1.46 1.54 3daeA1 LYS 88 HD2 0.01 -0.02 0.04 -0.04 1.69 1.69 3daeA1 LYS 88 HD3 0.01 0.03 0.06 -0.04 1.68 1.74 3daeA1 LYS 88 HE2 0.01 0.07 0.05 -0.04 2.99 3.08 3daeA1 LYS 88 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 3daeA1 LYS 89 H 0.08 0.10 -0.16 -0.55 8.42 7.89 3daeA1 LYS 89 HA 0.08 0.08 0.45 -0.75 4.32 4.17 3daeA1 LYS 89 HB2 0.38 -0.07 0.01 -0.04 1.87 2.15 3daeA1 LYS 89 HB3 0.09 0.01 -0.02 -0.04 1.79 1.83 3daeA1 LYS 89 HG2 0.06 -0.01 0.03 -0.04 1.46 1.49 3daeA1 LYS 89 HG3 0.11 -0.00 0.01 -0.04 1.46 1.53 3daeA1 LYS 89 HD2 0.01 0.30 -0.16 -0.04 1.69 1.80 3daeA1 LYS 89 HD3 -0.06 -0.13 -0.25 -0.04 1.68 1.20 3daeA1 LYS 89 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3daeA1 LYS 89 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 3daeA1 VAL 90 H 0.17 0.14 -0.15 -0.55 8.24 7.85 3daeA1 VAL 90 HA 0.10 -0.03 0.44 -0.75 4.13 3.88 3daeA1 VAL 90 HB -0.03 0.15 0.03 -0.04 2.12 2.24 3daeA1 VAL 90 HG13 -0.12 -0.00 0.06 -0.04 0.97 0.87 3daeA1 VAL 90 HG23 -0.24 -0.07 0.15 -0.04 0.95 0.75 3daeA1 LEU 91 H 0.05 0.58 -0.54 -0.55 8.37 7.91 3daeA1 LEU 91 HA 0.02 -0.03 0.40 -0.75 4.35 3.98 3daeA1 LEU 91 HB2 0.03 0.00 0.13 -0.04 1.64 1.77 3daeA1 LEU 91 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 3daeA1 LEU 91 HG 0.02 0.30 0.18 -0.04 1.64 2.11 3daeA1 LEU 91 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 3daeA1 LEU 91 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 3daeA1 ALA 92 H 0.07 0.59 -0.13 -0.55 8.40 8.39 3daeA1 ALA 92 HA 0.03 0.20 0.74 -0.75 4.34 4.56 3daeA1 ALA 92 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 3daeA1 GLN 97 HA -0.07 -0.04 0.26 -0.75 4.36 3.74 3daeA1 GLN 97 HB2 -0.02 0.07 -0.09 -0.04 2.15 2.07 3daeA1 GLN 97 HB3 -0.03 -0.03 -0.11 -0.04 2.02 1.81 3daeA1 GLN 97 HG2 -0.03 -0.07 -0.10 -0.04 2.40 2.16 3daeA1 GLN 97 HG3 -0.04 0.01 -0.15 -0.04 2.39 2.17 3daeA1 GLN 97 HE21 -0.00 -0.01 -0.07 -0.04 6.97 6.85 3daeA1 GLN 97 HE22 -0.01 -0.07 -0.23 -0.04 7.69 7.34 3daeA1 GLY 98 H -0.04 0.28 0.21 -0.55 8.43 8.33 3daeA1 GLY 98 HA2 -0.05 0.08 0.44 -0.51 4.01 3.97 3daeA1 GLY 98 HA3 -0.04 0.09 0.35 -0.51 4.01 3.90 3daeA1 ARG 99 H -0.05 0.22 -0.06 -0.55 8.46 8.01 3daeA1 ARG 99 HA -0.09 0.16 0.59 -0.75 4.34 4.24 3daeA1 ARG 99 HB2 -0.04 0.03 0.06 -0.04 1.90 1.91 3daeA1 ARG 99 HB3 -0.05 0.02 0.01 -0.04 1.80 1.74 3daeA1 ARG 99 HG2 -0.05 0.04 0.02 -0.04 1.67 1.64 3daeA1 ARG 99 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.57 3daeA1 ARG 99 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3daeA1 ARG 99 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.20 3daeA1 ILE 100 H -0.08 0.21 -0.44 -0.55 8.25 7.39 3daeA1 ILE 100 HA -0.08 0.11 0.51 -0.75 4.18 3.96 3daeA1 ILE 100 HB -0.10 0.15 0.05 -0.04 1.89 1.95 3daeA1 ILE 100 HG12 -0.15 0.01 -0.05 -0.04 1.49 1.26 3daeA1 ILE 100 HG13 -0.13 -0.10 -0.08 -0.04 1.21 0.87 3daeA1 ILE 100 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 3daeA1 ILE 100 HD13 -0.26 0.02 0.02 -0.04 0.88 0.61 3daeA1 GLU 101 H -0.08 0.40 -0.07 -0.55 8.60 8.31 3daeA1 GLU 101 HA -0.06 0.04 0.52 -0.75 4.29 4.04 3daeA1 GLU 101 HB2 -0.06 0.10 0.13 -0.04 2.09 2.22 3daeA1 GLU 101 HB3 -0.06 0.02 -0.07 -0.04 1.99 1.84 3daeA1 GLU 101 HG2 -0.04 0.00 -0.00 -0.04 2.34 2.26 3daeA1 GLU 101 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 3daeA1 ARG 102 H -0.13 0.23 -0.46 -0.55 8.46 7.54 3daeA1 ARG 102 HA -0.33 0.03 0.38 -0.75 4.34 3.67 3daeA1 ARG 102 HB2 -0.20 0.16 0.19 -0.04 1.90 2.01 3daeA1 ARG 102 HB3 -0.23 0.11 0.16 -0.04 1.80 1.80 3daeA1 ARG 102 HG2 -0.92 0.03 -0.10 -0.04 1.67 0.63 3daeA1 ARG 102 HG3 -0.67 -0.03 0.04 -0.04 1.67 0.97 3daeA1 ARG 102 HD2 -0.16 -0.03 0.00 -0.04 3.22 2.99 3daeA1 ARG 102 HD3 -0.16 -0.03 0.02 -0.04 3.22 3.01 3daeA1 GLU 103 H -0.14 0.60 -0.06 -0.55 8.60 8.45 3daeA1 GLU 103 HA -0.04 0.03 0.39 -0.75 4.29 3.91 3daeA1 GLU 103 HB2 -0.05 0.08 0.22 -0.04 2.09 2.30 3daeA1 GLU 103 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.94 3daeA1 GLU 103 HG2 -0.03 0.17 0.13 -0.04 2.34 2.57 3daeA1 GLU 103 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 3daeA1 ILE 104 H -0.06 0.48 -0.13 -0.55 8.25 7.99 3daeA1 ILE 104 HA -0.03 -0.03 0.23 -0.75 4.18 3.60 3daeA1 ILE 104 HB -0.04 0.06 0.11 -0.04 1.89 1.97 3daeA1 ILE 104 HG12 -0.03 -0.06 -0.00 -0.04 1.49 1.35 3daeA1 ILE 104 HG13 -0.04 0.26 0.09 -0.04 1.21 1.48 3daeA1 ILE 104 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 3daeA1 ILE 104 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.69 3daeA1 SER 105 H -0.05 0.68 -0.11 -0.55 8.46 8.43 3daeA1 SER 105 HA 0.01 -0.03 0.45 -0.75 4.49 4.17 3daeA1 SER 105 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 3daeA1 SER 105 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 3daeA1 TYR 106 H 0.05 0.69 -0.06 -0.55 8.29 8.42 3daeA1 TYR 106 HA -0.14 -0.03 0.39 -0.75 4.56 4.03 3daeA1 TYR 106 HB2 -0.18 0.28 0.25 -0.04 3.06 3.37 3daeA1 TYR 106 HB3 -0.50 -0.09 -0.04 -0.04 2.98 2.31 3daeA1 TYR 106 HD2 -0.04 -0.06 -0.05 -0.04 7.15 6.96 3daeA1 TYR 106 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 3daeA1 LEU 107 H -0.06 0.80 0.08 -0.55 8.37 8.64 3daeA1 LEU 107 HA -0.19 0.03 0.39 -0.75 4.35 3.83 3daeA1 LEU 107 HB2 -0.05 0.01 -0.01 -0.04 1.64 1.55 3daeA1 LEU 107 HB3 -0.06 -0.07 -0.05 -0.04 1.64 1.42 3daeA1 LEU 107 HG -0.08 0.02 -0.02 -0.04 1.64 1.51 3daeA1 LEU 107 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 3daeA1 LEU 107 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 3daeA1 ARG 108 H -0.03 0.52 -0.42 -0.55 8.46 7.98 3daeA1 ARG 108 HA -0.03 0.01 0.47 -0.75 4.34 4.04 3daeA1 ARG 108 HB2 -0.01 0.21 0.22 -0.04 1.90 2.28 3daeA1 ARG 108 HB3 -0.00 -0.11 0.01 -0.04 1.80 1.66 3daeA1 ARG 108 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 3daeA1 ARG 108 HG3 -0.01 0.18 -0.02 -0.04 1.67 1.78 3daeA1 ARG 108 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 3daeA1 ARG 108 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 3daeA1 LEU 109 H -0.04 0.46 -0.15 -0.55 8.37 8.09 3daeA1 LEU 109 HA -0.03 -0.03 0.30 -0.75 4.35 3.83 3daeA1 LEU 109 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 3daeA1 LEU 109 HB3 -0.08 0.16 0.16 -0.04 1.64 1.84 3daeA1 LEU 109 HG -0.21 -0.02 -0.05 -0.04 1.64 1.31 3daeA1 LEU 109 HD13 0.00 -0.03 0.09 -0.04 0.93 0.96 3daeA1 LEU 109 HD23 0.00 -0.01 0.01 -0.04 0.89 0.84 3daeA1 LEU 110 H -0.07 0.31 -0.44 -0.55 8.37 7.62 3daeA1 LEU 110 HA 0.16 0.08 0.78 -0.75 4.35 4.62 3daeA1 LEU 110 HB2 -0.08 0.04 0.09 -0.04 1.64 1.65 3daeA1 LEU 110 HB3 0.11 -0.11 -0.08 -0.04 1.64 1.53 3daeA1 LEU 110 HG -0.16 0.14 -0.10 -0.04 1.64 1.47 3daeA1 LEU 110 HD13 -0.38 -0.04 -0.16 -0.04 0.93 0.31 3daeA1 LEU 110 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.63 3daeA1 ARG 111 H 0.04 0.24 0.05 -0.55 8.46 8.24 3daeA1 ARG 111 HA -0.06 0.18 0.87 -0.75 4.34 4.57 3daeA1 ARG 111 HB2 -0.01 -0.03 0.18 -0.04 1.90 2.00 3daeA1 ARG 111 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.70 3daeA1 ARG 111 HG2 -0.00 0.10 -0.20 -0.04 1.67 1.53 3daeA1 ARG 111 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.54 3daeA1 ARG 111 HD2 -0.03 -0.11 0.01 -0.04 3.22 3.05 3daeA1 ARG 111 HD3 -0.04 0.23 -0.11 -0.04 3.22 3.26 3daeA1 HIS 112 H -0.06 0.42 0.06 -0.55 8.41 8.29 3daeA1 HIS 112 HA -0.29 0.21 0.76 -0.75 4.63 4.56 3daeA1 HIS 112 HB2 -0.67 0.06 -0.28 -0.04 3.26 2.34 3daeA1 HIS 112 HB3 -0.16 -0.09 -0.10 -0.04 3.20 2.81 3daeA1 HIS 112 HD2 -0.62 0.04 -0.04 -0.04 6.97 6.31 3daeA1 HIS 112 HE1 0.14 0.02 -0.05 -0.04 7.75 7.81 3daeA1 PRO 113 HA -0.15 0.10 0.47 -0.51 4.44 4.34 3daeA1 PRO 113 HB2 -0.46 0.04 -0.06 -0.04 2.28 1.75 3daeA1 PRO 113 HB3 -0.22 -0.01 0.10 -0.04 2.02 1.85 3daeA1 PRO 113 HG2 0.04 0.07 0.03 -0.04 2.03 2.12 3daeA1 PRO 113 HG3 -0.11 0.03 0.05 -0.04 2.03 1.96 3daeA1 PRO 113 HD2 -1.25 0.11 0.17 -0.04 3.68 2.67 3daeA1 PRO 113 HD3 -0.49 0.20 0.19 -0.04 3.65 3.51 3daeA1 HIS 114 H 0.56 0.04 -0.44 -0.55 8.41 8.03 3daeA1 HIS 114 HA 0.10 0.37 0.93 -0.75 4.63 5.28 3daeA1 HIS 114 HB2 0.14 -0.02 0.10 -0.04 3.26 3.43 3daeA1 HIS 114 HB3 0.07 -0.06 0.09 -0.04 3.20 3.26 3daeA1 HIS 114 HD2 0.22 0.02 -0.05 -0.04 6.97 7.12 3daeA1 HIS 114 HE1 0.14 -0.07 -0.02 -0.04 7.75 7.76 3daeA1 ILE 115 H 0.09 0.49 -0.24 -0.55 8.25 8.04 3daeA1 ILE 115 HA 0.11 0.01 0.67 -0.75 4.18 4.21 3daeA1 ILE 115 HB 0.07 0.05 -0.02 -0.04 1.89 1.95 3daeA1 ILE 115 HG12 0.05 0.02 -0.05 -0.04 1.49 1.47 3daeA1 ILE 115 HG13 -0.09 -0.21 -0.47 -0.04 1.21 0.40 3daeA1 ILE 115 HG23 0.31 0.04 -0.06 -0.04 0.93 1.17 3daeA1 ILE 115 HD13 0.10 0.04 -0.10 -0.04 0.88 0.88 3daeA1 ILE 116 H 0.12 0.59 0.13 -0.55 8.25 8.53 3daeA1 ILE 116 HA 0.02 -0.07 0.36 -0.75 4.18 3.73 3daeA1 ILE 116 HB 0.08 0.22 0.12 -0.04 1.89 2.27 3daeA1 ILE 116 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 3daeA1 ILE 116 HG13 0.02 -0.06 0.06 -0.04 1.21 1.19 3daeA1 ILE 116 HG23 0.10 0.00 -0.07 -0.04 0.93 0.92 3daeA1 ILE 116 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67 3daeA1 LYS 117 H -0.09 0.01 0.22 -0.55 8.42 8.01 3daeA1 LYS 117 HA -0.15 0.29 0.72 -0.75 4.32 4.43 3daeA1 LYS 117 HB2 -0.45 -0.13 0.15 -0.04 1.87 1.40 3daeA1 LYS 117 HB3 -0.67 0.03 -0.09 -0.04 1.79 1.02 3daeA1 LYS 117 HG2 -0.12 0.13 0.05 -0.04 1.46 1.48 3daeA1 LYS 117 HG3 -0.08 0.05 0.07 -0.04 1.46 1.45 3daeA1 LYS 117 HD2 0.04 -0.08 0.01 -0.04 1.69 1.61 3daeA1 LYS 117 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 3daeA1 LYS 117 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 3daeA1 LYS 117 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.92 3daeA1 LEU 118 H -0.17 0.38 0.14 -0.55 8.37 8.17 3daeA1 LEU 118 HA -0.12 0.10 0.82 -0.75 4.35 4.40 3daeA1 LEU 118 HB2 -0.05 0.00 -0.05 -0.04 1.64 1.49 3daeA1 LEU 118 HB3 -0.07 0.16 -0.00 -0.04 1.64 1.69 3daeA1 LEU 118 HG -0.01 -0.04 -0.35 -0.04 1.64 1.20 3daeA1 LEU 118 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.78 3daeA1 LEU 118 HD23 -0.02 -0.00 -0.13 -0.04 0.89 0.69 3daeA1 TYR 119 H -0.02 0.77 0.26 -0.55 8.29 8.75 3daeA1 TYR 119 HA 0.04 0.10 0.46 -0.75 4.56 4.41 3daeA1 TYR 119 HB2 0.07 0.08 0.04 -0.04 3.06 3.21 3daeA1 TYR 119 HB3 0.15 -0.07 -0.01 -0.04 2.98 3.01 3daeA1 TYR 119 HD2 0.06 0.06 -0.19 -0.04 7.15 7.05 3daeA1 TYR 119 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.83 3daeA1 ASP 120 H 0.09 0.29 0.07 -0.55 8.40 8.30 3daeA1 ASP 120 HA 0.08 0.12 0.63 -0.75 4.63 4.70 3daeA1 ASP 120 HB2 0.17 -0.01 -0.45 -0.04 2.71 2.38 3daeA1 ASP 120 HB3 0.06 -0.06 -0.16 -0.04 2.70 2.49 3daeA1 VAL 121 H 0.03 0.27 0.13 -0.55 8.24 8.11 3daeA1 VAL 121 HA 0.00 0.24 0.78 -0.75 4.13 4.39 3daeA1 VAL 121 HB 0.00 -0.00 0.11 -0.04 2.12 2.19 3daeA1 VAL 121 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 3daeA1 VAL 121 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.79 3daeA1 ILE 122 H -0.00 0.80 0.18 -0.55 8.25 8.68 3daeA1 ILE 122 HA 0.01 0.15 0.93 -0.75 4.18 4.51 3daeA1 ILE 122 HB -0.00 0.01 0.12 -0.04 1.89 1.97 3daeA1 ILE 122 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 3daeA1 ILE 122 HG13 0.03 -0.05 -0.34 -0.04 1.21 0.81 3daeA1 ILE 122 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 3daeA1 ILE 122 HD13 0.03 0.00 -0.13 -0.04 0.88 0.75 3daeA1 LYS 123 H 0.00 0.17 0.15 -0.55 8.42 8.19 3daeA1 LYS 123 HA -0.01 0.24 0.95 -0.75 4.32 4.75 3daeA1 LYS 123 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.87 3daeA1 LYS 123 HB3 -0.01 0.11 0.07 -0.04 1.79 1.93 3daeA1 LYS 123 HG2 -0.01 0.00 -0.12 -0.04 1.46 1.29 3daeA1 LYS 123 HG3 -0.00 -0.04 -0.25 -0.04 1.46 1.12 3daeA1 LYS 123 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 3daeA1 LYS 123 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 3daeA1 LYS 123 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3daeA1 LYS 123 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3daeA1 SER 124 H -0.00 0.63 0.27 -0.55 8.46 8.81 3daeA1 SER 124 HA -0.00 0.15 0.30 -0.75 4.49 4.18 3daeA1 SER 124 HB2 -0.00 -0.07 0.26 -0.04 3.95 4.09 3daeA1 SER 124 HB3 -0.00 0.17 0.06 -0.04 3.93 4.12 3daeA1 LYS 125 H -0.00 0.15 0.15 -0.55 8.42 8.16 3daeA1 LYS 125 HA -0.00 0.20 0.53 -0.75 4.32 4.30 3daeA1 LYS 125 HB2 -0.00 0.04 0.14 -0.04 1.87 2.01 3daeA1 LYS 125 HB3 -0.00 0.01 0.08 -0.04 1.79 1.84 3daeA1 LYS 125 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 3daeA1 LYS 125 HG3 0.00 0.02 -0.32 -0.04 1.46 1.12 3daeA1 LYS 125 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 3daeA1 LYS 125 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3daeA1 LYS 125 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3daeA1 LYS 125 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 3daeA1 ASP 126 H 0.00 -0.10 -0.23 -0.55 8.40 7.52 3daeA1 ASP 126 HA 0.00 0.18 0.88 -0.75 4.63 4.95 3daeA1 ASP 126 HB2 0.00 -0.08 0.19 -0.04 2.71 2.79 3daeA1 ASP 126 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 3daeA1 GLU 127 H 0.00 -0.03 0.11 -0.55 8.60 8.14 3daeA1 GLU 127 HA 0.00 0.45 0.61 -0.75 4.29 4.59 3daeA1 GLU 127 HB2 0.00 -0.09 0.12 -0.04 2.09 2.08 3daeA1 GLU 127 HB3 0.00 0.06 -0.08 -0.04 1.99 1.93 3daeA1 GLU 127 HG2 0.01 0.12 -0.01 -0.04 2.34 2.42 3daeA1 GLU 127 HG3 0.01 -0.13 0.03 -0.04 2.34 2.20 3daeA1 ILE 128 H -0.02 0.47 0.17 -0.55 8.25 8.33 3daeA1 ILE 128 HA -0.02 0.19 0.74 -0.75 4.18 4.33 3daeA1 ILE 128 HB -0.05 -0.06 0.10 -0.04 1.89 1.84 3daeA1 ILE 128 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 3daeA1 ILE 128 HG13 -0.03 0.00 -0.29 -0.04 1.21 0.85 3daeA1 ILE 128 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.63 3daeA1 ILE 128 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 3daeA1 ILE 129 H -0.01 0.65 0.11 -0.55 8.25 8.45 3daeA1 ILE 129 HA -0.01 0.35 1.02 -0.75 4.18 4.79 3daeA1 ILE 129 HB -0.01 -0.01 0.12 -0.04 1.89 1.94 3daeA1 ILE 129 HG12 -0.00 0.03 -0.12 -0.04 1.49 1.35 3daeA1 ILE 129 HG13 -0.01 -0.06 -0.19 -0.04 1.21 0.91 3daeA1 ILE 129 HG23 -0.03 -0.01 -0.28 -0.04 0.93 0.58 3daeA1 ILE 129 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 3daeA1 MET 130 H -0.01 0.62 0.28 -0.55 8.47 8.81 3daeA1 MET 130 HA -0.01 0.17 1.04 -0.75 4.52 4.96 3daeA1 MET 130 HB2 -0.00 -0.07 0.18 -0.04 2.15 2.22 3daeA1 MET 130 HB3 -0.00 0.03 0.02 -0.04 2.03 2.04 3daeA1 MET 130 HG2 -0.02 0.00 -0.08 -0.04 2.63 2.49 3daeA1 MET 130 HG3 -0.02 0.04 -0.17 -0.04 2.56 2.37 3daeA1 MET 130 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 3daeA1 VAL 131 H -0.01 0.76 0.32 -0.55 8.24 8.76 3daeA1 VAL 131 HA -0.07 0.22 0.92 -0.75 4.13 4.45 3daeA1 VAL 131 HB 0.04 -0.13 0.29 -0.04 2.12 2.27 3daeA1 VAL 131 HG13 -0.16 -0.01 -0.15 -0.04 0.97 0.61 3daeA1 VAL 131 HG23 -0.16 0.01 -0.21 -0.04 0.95 0.55 3daeA1 ILE 132 H 0.04 0.67 0.21 -0.55 8.25 8.62 3daeA1 ILE 132 HA -0.01 0.21 0.88 -0.75 4.18 4.51 3daeA1 ILE 132 HB 0.08 -0.07 0.03 -0.04 1.89 1.89 3daeA1 ILE 132 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 3daeA1 ILE 132 HG13 0.02 -0.04 -0.18 -0.04 1.21 0.97 3daeA1 ILE 132 HG23 0.03 0.06 0.02 -0.04 0.93 1.01 3daeA1 ILE 132 HD13 0.04 0.00 -0.05 -0.04 0.88 0.83 3daeA1 GLU 133 H -0.05 0.59 0.32 -0.55 8.60 8.91 3daeA1 GLU 133 HA 0.38 0.12 0.74 -0.75 4.29 4.77 3daeA1 GLU 133 HB2 -0.12 0.02 0.19 -0.04 2.09 2.15 3daeA1 GLU 133 HB3 -0.03 -0.12 0.27 -0.04 1.99 2.07 3daeA1 GLU 133 HG2 0.09 0.01 -0.40 -0.04 2.34 2.00 3daeA1 GLU 133 HG3 0.21 0.02 0.07 -0.04 2.34 2.59 3daeA1 TYR 134 H 0.31 0.45 0.15 -0.55 8.29 8.66 3daeA1 TYR 134 HA 0.08 0.14 0.65 -0.75 4.56 4.67 3daeA1 TYR 134 HB2 0.10 -0.06 -0.42 -0.04 3.06 2.64 3daeA1 TYR 134 HB3 0.10 -0.05 -0.17 -0.04 2.98 2.82 3daeA1 TYR 134 HD2 0.06 -0.01 -0.16 -0.04 7.15 6.99 3daeA1 TYR 134 HE2 0.04 0.00 -0.08 -0.04 6.85 6.77 3daeA1 ALA 135 H -0.43 0.33 0.09 -0.55 8.40 7.84 3daeA1 ALA 135 HA -0.20 0.04 0.48 -0.75 4.34 3.91 3daeA1 ALA 135 HB3 -0.09 0.04 -0.14 -0.04 1.41 1.19 3daeA1 GLY 136 H -0.23 0.17 0.08 -0.55 8.43 7.91 3daeA1 GLY 136 HA2 -0.49 0.12 0.30 -0.51 4.01 3.43 3daeA1 GLY 136 HA3 -0.08 0.01 0.30 -0.51 4.01 3.72 3daeA1 ASN 137 H -0.11 0.24 -0.23 -0.55 8.53 7.88 3daeA1 ASN 137 HA 0.01 0.18 0.86 -0.75 4.76 5.05 3daeA1 ASN 137 HB2 0.01 0.05 -0.07 -0.04 2.88 2.84 3daeA1 ASN 137 HB3 0.05 -0.01 0.07 -0.04 2.79 2.86 3daeA1 ASN 137 HD21 0.03 0.01 -0.17 -0.04 7.03 6.85 3daeA1 ASN 137 HD22 -0.00 0.12 -0.15 -0.04 7.74 7.66 3daeA1 GLU 138 H 0.06 0.14 0.17 -0.55 8.60 8.43 3daeA1 GLU 138 HA -0.00 0.26 1.05 -0.75 4.29 4.84 3daeA1 GLU 138 HB2 0.16 -0.17 0.08 -0.04 2.09 2.12 3daeA1 GLU 138 HB3 0.05 -0.16 0.21 -0.04 1.99 2.06 3daeA1 GLU 138 HG2 -0.01 0.12 -0.07 -0.04 2.34 2.34 3daeA1 GLU 138 HG3 0.02 0.01 -0.08 -0.04 2.34 2.25 3daeA1 LEU 139 H -0.02 0.70 0.27 -0.55 8.37 8.78 3daeA1 LEU 139 HA -0.12 0.14 0.48 -0.75 4.35 4.10 3daeA1 LEU 139 HB2 -0.17 0.12 -0.02 -0.04 1.64 1.53 3daeA1 LEU 139 HB3 -0.09 -0.13 0.12 -0.04 1.64 1.50 3daeA1 LEU 139 HG -0.18 -0.00 -0.11 -0.04 1.64 1.30 3daeA1 LEU 139 HD13 -0.90 0.02 -0.02 -0.04 0.93 -0.01 3daeA1 LEU 139 HD23 -0.20 0.00 -0.06 -0.04 0.89 0.60 3daeA1 PHE 140 H 0.15 -0.02 -0.02 -0.55 8.34 7.89 3daeA1 PHE 140 HA -0.00 0.14 0.46 -0.75 4.62 4.46 3daeA1 PHE 140 HB2 -0.02 -0.03 -0.16 -0.04 3.15 2.90 3daeA1 PHE 140 HB3 -0.01 -0.11 -0.02 -0.04 3.06 2.88 3daeA1 PHE 140 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.11 3daeA1 PHE 140 HE2 0.04 0.02 -0.06 -0.04 7.38 7.34 3daeA1 PHE 140 HZ 0.03 0.03 -0.05 -0.04 7.32 7.29 3daeA1 ASP 141 H 0.24 0.05 -0.30 -0.55 8.40 7.85 3daeA1 ASP 141 HA 0.02 0.08 0.36 -0.75 4.63 4.34 3daeA1 ASP 141 HB2 0.11 0.13 0.09 -0.04 2.71 3.00 3daeA1 ASP 141 HB3 0.08 0.06 -0.00 -0.04 2.70 2.80 3daeA1 TYR 142 H 0.13 0.24 -0.28 -0.55 8.29 7.84 3daeA1 TYR 142 HA -0.01 0.04 0.35 -0.75 4.56 4.18 3daeA1 TYR 142 HB2 -0.04 -0.01 0.07 -0.04 3.06 3.04 3daeA1 TYR 142 HB3 -0.13 0.10 0.07 -0.04 2.98 2.98 3daeA1 TYR 142 HD2 0.01 0.00 -0.13 -0.04 7.15 7.00 3daeA1 TYR 142 HE2 0.18 -0.02 -0.05 -0.04 6.85 6.92 3daeA1 ILE 143 H -0.01 0.32 -0.34 -0.55 8.25 7.67 3daeA1 ILE 143 HA -0.03 0.08 0.42 -0.75 4.18 3.90 3daeA1 ILE 143 HB -0.13 0.07 0.17 -0.04 1.89 1.96 3daeA1 ILE 143 HG12 0.02 0.01 -0.02 -0.04 1.49 1.46 3daeA1 ILE 143 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 3daeA1 ILE 143 HG23 -0.07 -0.00 -0.24 -0.04 0.93 0.59 3daeA1 ILE 143 HD13 -0.00 -0.06 -0.12 -0.04 0.88 0.66 3daeA1 VAL 144 H -0.24 0.36 -0.01 -0.55 8.24 7.80 3daeA1 VAL 144 HA -0.16 0.03 0.39 -0.75 4.13 3.64 3daeA1 VAL 144 HB -0.24 0.00 0.18 -0.04 2.12 2.02 3daeA1 VAL 144 HG13 -0.09 -0.02 -0.16 -0.04 0.97 0.65 3daeA1 VAL 144 HG23 -0.59 -0.00 0.01 -0.04 0.95 0.33 3daeA1 GLN 145 H -0.13 0.42 -0.16 -0.55 8.47 8.06 3daeA1 GLN 145 HA -0.07 -0.01 0.12 -0.75 4.36 3.64 3daeA1 GLN 145 HB2 -0.09 0.13 0.08 -0.04 2.15 2.23 3daeA1 GLN 145 HB3 -0.06 -0.08 0.02 -0.04 2.02 1.85 3daeA1 GLN 145 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 3daeA1 GLN 145 HG3 -0.04 -0.06 0.02 -0.04 2.39 2.27 3daeA1 GLN 145 HE21 0.05 -0.05 -0.00 -0.04 6.97 6.92 3daeA1 GLN 145 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 3daeA1 ARG 146 H -0.19 0.27 -0.28 -0.55 8.46 7.71 3daeA1 ARG 146 HA -0.11 0.04 0.86 -0.75 4.34 4.37 3daeA1 ARG 146 HB2 -0.27 0.19 0.06 -0.04 1.90 1.85 3daeA1 ARG 146 HB3 -0.15 -0.11 0.05 -0.04 1.80 1.56 3daeA1 ARG 146 HG2 -0.18 -0.06 0.00 -0.04 1.67 1.40 3daeA1 ARG 146 HG3 -0.32 -0.06 -0.14 -0.04 1.67 1.10 3daeA1 ARG 146 HD2 -1.33 0.05 0.01 -0.04 3.22 1.92 3daeA1 ARG 146 HD3 -0.35 -0.03 -0.02 -0.04 3.22 2.79 3daeA1 ASP 147 H -0.07 -0.03 0.06 -0.55 8.40 7.81 3daeA1 ASP 147 HA -0.06 0.26 0.70 -0.75 4.63 4.78 3daeA1 ASP 147 HB2 -0.05 -0.13 0.23 -0.04 2.71 2.71 3daeA1 ASP 147 HB3 -0.05 0.03 0.10 -0.04 2.70 2.74 3daeA1 LYS 148 H -0.05 0.02 0.10 -0.55 8.42 7.93 3daeA1 LYS 148 HA -0.02 0.18 0.45 -0.75 4.32 4.17 3daeA1 LYS 148 HB2 -0.08 -0.05 0.09 -0.04 1.87 1.79 3daeA1 LYS 148 HB3 -0.07 -0.09 -0.04 -0.04 1.79 1.55 3daeA1 LYS 148 HG2 -0.01 0.11 -0.05 -0.04 1.46 1.48 3daeA1 LYS 148 HG3 -0.02 0.02 -0.22 -0.04 1.46 1.21 3daeA1 LYS 148 HD2 -0.10 0.16 0.05 -0.04 1.69 1.77 3daeA1 LYS 148 HD3 -0.15 0.01 -0.07 -0.04 1.68 1.43 3daeA1 LYS 148 HE2 -0.21 -0.07 -0.01 -0.04 2.99 2.66 3daeA1 LYS 148 HE3 -0.15 -0.03 -0.07 -0.04 2.99 2.69 3daeA1 MET 149 H 0.03 0.35 0.19 -0.55 8.47 8.50 3daeA1 MET 149 HA 0.04 0.12 0.75 -0.75 4.52 4.68 3daeA1 MET 149 HB2 0.15 -0.13 0.01 -0.04 2.15 2.15 3daeA1 MET 149 HB3 0.12 0.09 -0.04 -0.04 2.03 2.16 3daeA1 MET 149 HG2 0.11 0.14 0.10 -0.04 2.63 2.93 3daeA1 MET 149 HG3 0.12 0.07 -0.01 -0.04 2.56 2.70 3daeA1 MET 149 HE3 0.29 0.01 -0.08 -0.04 2.10 2.28 3daeA1 SER 150 H 0.05 0.12 0.16 -0.55 8.46 8.25 3daeA1 SER 150 HA 0.05 0.11 0.46 -0.75 4.49 4.35 3daeA1 SER 150 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 3daeA1 SER 150 HB3 0.02 0.13 0.16 -0.04 3.93 4.21 3daeA1 GLU 151 H 0.09 0.22 0.21 -0.55 8.60 8.58 3daeA1 GLU 151 HA 0.21 0.10 0.51 -0.75 4.29 4.36 3daeA1 GLU 151 HB2 0.17 0.07 0.20 -0.04 2.09 2.49 3daeA1 GLU 151 HB3 0.11 -0.06 0.15 -0.04 1.99 2.14 3daeA1 GLU 151 HG2 0.16 0.04 -0.13 -0.04 2.34 2.37 3daeA1 GLU 151 HG3 0.55 0.01 -0.00 -0.04 2.34 2.86 3daeA1 GLN 152 H 0.02 0.08 -0.20 -0.55 8.47 7.82 3daeA1 GLN 152 HA -0.12 0.12 0.40 -0.75 4.36 4.01 3daeA1 GLN 152 HB2 -0.02 -0.07 0.05 -0.04 2.15 2.06 3daeA1 GLN 152 HB3 -0.06 0.08 -0.08 -0.04 2.02 1.91 3daeA1 GLN 152 HG2 -0.10 0.06 0.01 -0.04 2.40 2.34 3daeA1 GLN 152 HG3 -0.04 -0.06 0.03 -0.04 2.39 2.28 3daeA1 GLN 152 HE21 -0.04 0.02 -0.00 -0.04 6.97 6.91 3daeA1 GLN 152 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.59 3daeA1 GLU 153 H 0.02 0.13 -0.22 -0.55 8.60 7.98 3daeA1 GLU 153 HA -0.11 0.08 0.52 -0.75 4.29 4.03 3daeA1 GLU 153 HB2 0.06 -0.08 0.14 -0.04 2.09 2.17 3daeA1 GLU 153 HB3 0.15 0.06 -0.09 -0.04 1.99 2.07 3daeA1 GLU 153 HG2 -0.08 0.02 0.06 -0.04 2.34 2.29 3daeA1 GLU 153 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 3daeA1 ALA 154 H 0.11 0.49 -0.13 -0.55 8.40 8.32 3daeA1 ALA 154 HA 0.31 0.04 0.50 -0.75 4.34 4.44 3daeA1 ALA 154 HB3 0.18 0.03 -0.01 -0.04 1.41 1.56 3daeA1 ARG 155 H 0.04 0.64 -0.07 -0.55 8.46 8.53 3daeA1 ARG 155 HA 0.12 -0.02 0.57 -0.75 4.34 4.26 3daeA1 ARG 155 HB2 -0.74 -0.06 0.07 -0.04 1.90 1.12 3daeA1 ARG 155 HB3 -0.34 0.07 0.06 -0.04 1.80 1.55 3daeA1 ARG 155 HG2 -0.42 0.04 -0.11 -0.04 1.67 1.15 3daeA1 ARG 155 HG3 -0.55 -0.12 0.08 -0.04 1.67 1.04 3daeA1 ARG 155 HD2 -0.58 0.35 -0.07 -0.04 3.22 2.88 3daeA1 ARG 155 HD3 -1.26 0.18 0.09 -0.04 3.22 2.19 3daeA1 ARG 156 H -0.10 0.31 -0.43 -0.55 8.46 7.68 3daeA1 ARG 156 HA -0.15 0.10 0.42 -0.75 4.34 3.95 3daeA1 ARG 156 HB2 -0.19 0.08 0.15 -0.04 1.90 1.89 3daeA1 ARG 156 HB3 -0.37 0.11 0.19 -0.04 1.80 1.68 3daeA1 ARG 156 HG2 -0.22 -0.04 -0.09 -0.04 1.67 1.28 3daeA1 ARG 156 HG3 -0.15 -0.00 0.05 -0.04 1.67 1.52 3daeA1 ARG 156 HD2 -0.22 -0.04 0.00 -0.04 3.22 2.92 3daeA1 ARG 156 HD3 -0.52 0.02 -0.02 -0.04 3.22 2.66 3daeA1 PHE 157 H -0.02 0.42 -0.05 -0.55 8.34 8.14 3daeA1 PHE 157 HA -0.04 0.04 0.49 -0.75 4.62 4.36 3daeA1 PHE 157 HB2 0.07 0.07 0.17 -0.04 3.15 3.42 3daeA1 PHE 157 HB3 0.04 -0.09 -0.02 -0.04 3.06 2.95 3daeA1 PHE 157 HD2 -0.01 -0.05 0.01 -0.04 7.28 7.19 3daeA1 PHE 157 HE2 -0.09 0.15 -0.02 -0.04 7.38 7.38 3daeA1 PHE 157 HZ -0.73 -0.02 -0.03 -0.04 7.32 6.50 3daeA1 PHE 158 H 0.35 0.65 -0.19 -0.55 8.34 8.60 3daeA1 PHE 158 HA 0.13 -0.07 0.35 -0.75 4.62 4.28 3daeA1 PHE 158 HB2 0.22 0.24 0.16 -0.04 3.15 3.73 3daeA1 PHE 158 HB3 0.18 0.02 0.20 -0.04 3.06 3.42 3daeA1 PHE 158 HD2 0.38 0.01 -0.04 -0.04 7.28 7.59 3daeA1 PHE 158 HE2 0.21 0.09 -0.06 -0.04 7.38 7.57 3daeA1 PHE 158 HZ 0.06 0.02 -0.14 -0.04 7.32 7.22 3daeA1 GLN 159 H 0.12 0.63 0.02 -0.55 8.47 8.69 3daeA1 GLN 159 HA 0.06 -0.03 0.44 -0.75 4.36 4.08 3daeA1 GLN 159 HB2 -0.17 0.15 0.12 -0.04 2.15 2.21 3daeA1 GLN 159 HB3 -0.24 -0.06 -0.01 -0.04 2.02 1.67 3daeA1 GLN 159 HG2 -1.10 -0.02 0.06 -0.04 2.40 1.30 3daeA1 GLN 159 HG3 -0.48 -0.05 0.15 -0.04 2.39 1.97 3daeA1 GLN 159 HE21 -0.37 0.22 -0.29 -0.04 6.97 6.50 3daeA1 GLN 159 HE22 -0.66 0.51 0.03 -0.04 7.69 7.53 3daeA1 GLN 160 H -0.07 0.32 -0.58 -0.55 8.47 7.59 3daeA1 GLN 160 HA -0.28 0.03 0.48 -0.75 4.36 3.84 3daeA1 GLN 160 HB2 -0.14 0.15 0.22 -0.04 2.15 2.34 3daeA1 GLN 160 HB3 -0.79 -0.07 0.06 -0.04 2.02 1.18 3daeA1 GLN 160 HG2 -0.42 -0.07 0.03 -0.04 2.40 1.91 3daeA1 GLN 160 HG3 -0.16 0.35 0.14 -0.04 2.39 2.67 3daeA1 GLN 160 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 3daeA1 GLN 160 HE22 0.07 0.01 0.00 -0.04 7.69 7.73 3daeA1 ILE 161 H -0.05 0.55 0.06 -0.55 8.25 8.26 3daeA1 ILE 161 HA -0.08 -0.01 0.47 -0.75 4.18 3.81 3daeA1 ILE 161 HB -0.09 0.11 0.23 -0.04 1.89 2.10 3daeA1 ILE 161 HG12 -0.04 -0.11 -0.00 -0.04 1.49 1.29 3daeA1 ILE 161 HG13 0.01 0.12 0.08 -0.04 1.21 1.38 3daeA1 ILE 161 HG23 -0.09 -0.03 -0.15 -0.04 0.93 0.62 3daeA1 ILE 161 HD13 0.10 -0.03 -0.12 -0.04 0.88 0.79 3daeA1 ILE 162 H -0.28 0.65 0.06 -0.55 8.25 8.13 3daeA1 ILE 162 HA -0.21 -0.09 0.31 -0.75 4.18 3.44 3daeA1 ILE 162 HB -0.10 0.13 0.03 -0.04 1.89 1.92 3daeA1 ILE 162 HG12 -0.90 0.01 0.02 -0.04 1.49 0.58 3daeA1 ILE 162 HG13 -0.89 0.01 -0.10 -0.04 1.21 0.19 3daeA1 ILE 162 HG23 -0.26 -0.01 -0.17 -0.04 0.93 0.45 3daeA1 ILE 162 HD13 -0.27 -0.02 -0.05 -0.04 0.88 0.49 3daeA1 SER 163 H -0.04 0.52 -0.38 -0.55 8.46 8.01 3daeA1 SER 163 HA 0.05 0.03 0.40 -0.75 4.49 4.22 3daeA1 SER 163 HB2 0.00 0.36 0.26 -0.04 3.95 4.54 3daeA1 SER 163 HB3 0.16 -0.05 0.17 -0.04 3.93 4.16 3daeA1 ALA 164 H -0.09 0.53 -0.02 -0.55 8.40 8.28 3daeA1 ALA 164 HA -0.89 -0.04 0.36 -0.75 4.34 3.02 3daeA1 ALA 164 HB3 -0.12 0.01 0.11 -0.04 1.41 1.36 3daeA1 VAL 165 H -0.14 0.62 -0.14 -0.55 8.24 8.04 3daeA1 VAL 165 HA -0.10 -0.04 0.41 -0.75 4.13 3.64 3daeA1 VAL 165 HB -0.21 0.13 0.10 -0.04 2.12 2.10 3daeA1 VAL 165 HG13 -0.40 -0.05 -0.07 -0.04 0.97 0.40 3daeA1 VAL 165 HG23 -0.12 0.04 -0.04 -0.04 0.95 0.79 3daeA1 GLU 166 H -0.13 0.84 0.00 -0.55 8.60 8.77 3daeA1 GLU 166 HA -0.17 -0.13 0.42 -0.75 4.29 3.66 3daeA1 GLU 166 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.05 3daeA1 GLU 166 HB3 0.03 0.25 0.14 -0.04 1.99 2.37 3daeA1 GLU 166 HG2 0.02 -0.14 0.06 -0.04 2.34 2.24 3daeA1 GLU 166 HG3 0.02 -0.04 -0.05 -0.04 2.34 2.23 3daeA1 TYR 167 H 0.09 0.51 -0.26 -0.55 8.29 8.07 3daeA1 TYR 167 HA 0.12 0.02 0.54 -0.75 4.56 4.49 3daeA1 TYR 167 HB2 0.14 0.03 0.07 -0.04 3.06 3.25 3daeA1 TYR 167 HB3 -0.10 0.16 0.14 -0.04 2.98 3.14 3daeA1 TYR 167 HD2 0.13 0.01 -0.12 -0.04 7.15 7.13 3daeA1 TYR 167 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 3daeA1 CYS 168 H 0.12 0.49 0.01 -0.55 8.50 8.58 3daeA1 CYS 168 HA 0.12 0.03 0.37 -0.75 4.58 4.34 3daeA1 CYS 168 HB2 0.15 0.03 0.25 -0.04 2.97 3.36 3daeA1 CYS 168 HB3 0.23 0.28 0.07 -0.04 2.97 3.50 3daeA1 HIS 169 H 0.11 0.50 -0.15 -0.55 8.41 8.34 3daeA1 HIS 169 HA 0.01 -0.01 0.21 -0.75 4.63 4.08 3daeA1 HIS 169 HB2 0.01 0.12 0.13 -0.04 3.26 3.48 3daeA1 HIS 169 HB3 0.00 -0.07 -0.03 -0.04 3.20 3.06 3daeA1 HIS 169 HD2 0.04 0.20 0.00 -0.04 6.97 7.17 3daeA1 HIS 169 HE1 0.03 0.09 0.11 -0.04 7.75 7.94 3daeA1 ARG 170 H 0.04 0.52 -0.15 -0.55 8.46 8.33 3daeA1 ARG 170 HA -0.07 -0.05 0.50 -0.75 4.34 3.97 3daeA1 ARG 170 HB2 -0.05 0.13 0.22 -0.04 1.90 2.15 3daeA1 ARG 170 HB3 -0.24 0.15 0.15 -0.04 1.80 1.82 3daeA1 ARG 170 HG2 -0.30 -0.00 -0.01 -0.04 1.67 1.31 3daeA1 ARG 170 HG3 -0.11 -0.08 0.10 -0.04 1.67 1.54 3daeA1 ARG 170 HD2 -0.06 -0.06 0.02 -0.04 3.22 3.07 3daeA1 ARG 170 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 3daeA1 HIS 171 H -0.02 0.46 -0.33 -0.55 8.41 7.98 3daeA1 HIS 171 HA -0.10 0.09 0.71 -0.75 4.63 4.57 3daeA1 HIS 171 HB2 -0.18 0.07 0.12 -0.04 3.26 3.23 3daeA1 HIS 171 HB3 -0.13 -0.05 0.18 -0.04 3.20 3.15 3daeA1 HIS 171 HD2 -0.94 0.28 0.04 -0.04 6.97 6.31 3daeA1 HIS 171 HE1 -0.07 -0.05 0.02 -0.04 7.75 7.61 3daeA1 LYS 172 H -0.02 0.54 -0.73 -0.55 8.42 7.66 3daeA1 LYS 172 HA -0.01 0.01 0.30 -0.75 4.32 3.86 3daeA1 LYS 172 HB2 -0.00 0.21 -0.16 -0.04 1.87 1.88 3daeA1 LYS 172 HB3 0.00 -0.11 0.19 -0.04 1.79 1.83 3daeA1 LYS 172 HG2 -0.04 0.13 -0.14 -0.04 1.46 1.36 3daeA1 LYS 172 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.29 3daeA1 LYS 172 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.61 3daeA1 LYS 172 HD3 -0.02 0.06 0.07 -0.04 1.68 1.75 3daeA1 LYS 172 HE2 -0.04 0.08 0.04 -0.04 2.99 3.04 3daeA1 LYS 172 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 3daeA1 ILE 173 H 0.00 0.66 -0.33 -0.55 8.25 8.04 3daeA1 ILE 173 HA -0.03 0.14 1.00 -0.75 4.18 4.53 3daeA1 ILE 173 HB -0.61 0.01 0.01 -0.04 1.89 1.26 3daeA1 ILE 173 HG12 0.05 -0.13 -0.21 -0.04 1.49 1.16 3daeA1 ILE 173 HG13 -0.08 0.02 -0.30 -0.04 1.21 0.80 3daeA1 ILE 173 HG23 -0.30 0.09 -0.12 -0.04 0.93 0.56 3daeA1 ILE 173 HD13 -0.69 -0.00 -0.09 -0.04 0.88 0.05 3daeA1 VAL 174 H 0.04 0.23 0.01 -0.55 8.24 7.97 3daeA1 VAL 174 HA 0.14 0.07 0.74 -0.75 4.13 4.33 3daeA1 VAL 174 HB -0.00 0.10 0.00 -0.04 2.12 2.19 3daeA1 VAL 174 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.70 3daeA1 VAL 174 HG23 -0.22 -0.01 -0.22 -0.04 0.95 0.46 3daeA1 HIS 175 H 0.25 0.07 0.11 -0.55 8.41 8.29 3daeA1 HIS 175 HA 0.06 0.19 0.33 -0.75 4.63 4.47 3daeA1 HIS 175 HB2 -0.06 0.10 0.09 -0.04 3.26 3.35 3daeA1 HIS 175 HB3 -0.01 -0.14 0.12 -0.04 3.20 3.12 3daeA1 HIS 175 HD2 -0.91 0.15 -0.07 -0.04 6.97 6.09 3daeA1 HIS 175 HE1 -0.12 0.17 -0.09 -0.04 7.75 7.66 3daeA1 ARG 176 H 0.16 -0.00 -0.02 -0.55 8.46 8.05 3daeA1 ARG 176 HA 0.07 -0.04 0.25 -0.75 4.34 3.86 3daeA1 ARG 176 HB2 0.00 0.32 0.20 -0.04 1.90 2.38 3daeA1 ARG 176 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 3daeA1 ARG 176 HG2 -0.03 -0.04 -0.16 -0.04 1.67 1.40 3daeA1 ARG 176 HG3 0.03 -0.17 -0.87 -0.04 1.67 0.62 3daeA1 ARG 176 HD2 0.03 0.14 -0.08 -0.04 3.22 3.27 3daeA1 ARG 176 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.08 3daeA1 ASP 177 H 0.36 0.09 -0.67 -0.55 8.40 7.64 3daeA1 ASP 177 HA 0.13 0.30 0.75 -0.75 4.63 5.05 3daeA1 ASP 177 HB2 0.05 0.08 -0.16 -0.04 2.71 2.64 3daeA1 ASP 177 HB3 0.12 -0.10 0.04 -0.04 2.70 2.72 3daeA1 LEU 178 H 0.13 0.02 -0.18 -0.55 8.37 7.80 3daeA1 LEU 178 HA -0.29 -0.00 0.38 -0.75 4.35 3.69 3daeA1 LEU 178 HB2 0.00 -0.04 0.09 -0.04 1.64 1.66 3daeA1 LEU 178 HB3 -0.08 0.06 -0.14 -0.04 1.64 1.44 3daeA1 LEU 178 HG -0.18 0.05 -0.03 -0.04 1.64 1.43 3daeA1 LEU 178 HD13 -0.81 -0.01 -0.03 -0.04 0.93 0.03 3daeA1 LEU 178 HD23 -0.04 -0.00 0.04 -0.04 0.89 0.85 3daeA1 LYS 179 H -0.19 0.15 0.15 -0.55 8.42 7.97 3daeA1 LYS 179 HA -0.60 0.11 0.34 -0.75 4.32 3.41 3daeA1 LYS 179 HB2 -0.29 0.07 0.00 -0.04 1.87 1.61 3daeA1 LYS 179 HB3 -0.13 0.21 -0.03 -0.04 1.79 1.79 3daeA1 LYS 179 HG2 -0.02 0.27 -0.44 -0.04 1.46 1.23 3daeA1 LYS 179 HG3 -0.08 -0.27 -0.35 -0.04 1.46 0.72 3daeA1 LYS 179 HD2 0.02 -0.01 -0.23 -0.04 1.69 1.43 3daeA1 LYS 179 HD3 0.02 0.01 -0.14 -0.04 1.68 1.53 3daeA1 LYS 179 HE2 0.15 0.03 -0.18 -0.04 2.99 2.94 3daeA1 LYS 179 HE3 0.09 0.03 -0.26 -0.04 2.99 2.81 3daeA1 PRO 180 HA -0.07 -0.03 0.92 -0.51 4.44 4.75 3daeA1 PRO 180 HB2 0.27 0.08 0.07 -0.04 2.28 2.66 3daeA1 PRO 180 HB3 0.07 -0.11 0.05 -0.04 2.02 1.99 3daeA1 PRO 180 HG2 0.05 0.13 0.03 -0.04 2.03 2.19 3daeA1 PRO 180 HG3 -0.08 0.08 0.00 -0.04 2.03 2.00 3daeA1 PRO 180 HD2 -0.59 0.15 0.17 -0.04 3.68 3.37 3daeA1 PRO 180 HD3 -0.66 0.14 0.09 -0.04 3.65 3.19 3daeA1 GLU 181 H -0.03 0.10 0.32 -0.55 8.60 8.45 3daeA1 GLU 181 HA -0.06 0.01 0.34 -0.75 4.29 3.84 3daeA1 GLU 181 HB2 -0.18 -0.01 0.16 -0.04 2.09 2.03 3daeA1 GLU 181 HB3 -0.19 0.26 0.44 -0.04 1.99 2.46 3daeA1 GLU 181 HG2 -0.06 0.08 -0.16 -0.04 2.34 2.16 3daeA1 GLU 181 HG3 -0.05 -0.00 -0.53 -0.04 2.34 1.71 3daeA1 ASN 182 H -0.08 0.46 -0.12 -0.55 8.53 8.25 3daeA1 ASN 182 HA -0.03 0.21 0.77 -0.75 4.76 4.96 3daeA1 ASN 182 HB2 -0.11 0.06 0.18 -0.04 2.88 2.97 3daeA1 ASN 182 HB3 -0.12 -0.18 0.17 -0.04 2.79 2.61 3daeA1 ASN 182 HD21 0.11 -0.03 -0.01 -0.04 7.03 7.07 3daeA1 ASN 182 HD22 0.20 -0.01 -0.04 -0.04 7.74 7.85 3daeA1 LEU 183 H -0.07 -0.21 0.31 -0.55 8.37 7.85 3daeA1 LEU 183 HA -0.08 0.24 0.83 -0.75 4.35 4.59 3daeA1 LEU 183 HB2 -0.09 -0.23 0.25 -0.04 1.64 1.53 3daeA1 LEU 183 HB3 -0.09 0.12 0.05 -0.04 1.64 1.68 3daeA1 LEU 183 HG -0.15 0.04 -0.16 -0.04 1.64 1.32 3daeA1 LEU 183 HD13 -0.11 -0.00 -0.21 -0.04 0.93 0.57 3daeA1 LEU 183 HD23 -0.13 0.04 -0.07 -0.04 0.89 0.68 3daeA1 LEU 184 H -0.03 0.79 0.23 -0.55 8.37 8.81 3daeA1 LEU 184 HA -0.03 0.06 0.82 -0.75 4.35 4.45 3daeA1 LEU 184 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 3daeA1 LEU 184 HB3 -0.05 0.04 0.10 -0.04 1.64 1.69 3daeA1 LEU 184 HG -0.02 0.03 -0.14 -0.04 1.64 1.47 3daeA1 LEU 184 HD13 -0.03 0.04 -0.04 -0.04 0.93 0.85 3daeA1 LEU 184 HD23 -0.03 -0.02 -0.26 -0.04 0.89 0.54 3daeA1 LEU 185 H -0.03 0.67 0.11 -0.55 8.37 8.57 3daeA1 LEU 185 HA 0.01 0.42 0.55 -0.75 4.35 4.58 3daeA1 LEU 185 HB2 -0.01 -0.10 -0.22 -0.04 1.64 1.27 3daeA1 LEU 185 HB3 -0.00 0.11 -0.23 -0.04 1.64 1.47 3daeA1 LEU 185 HG -0.11 -0.08 -0.58 -0.04 1.64 0.83 3daeA1 LEU 185 HD13 -0.16 0.03 -0.23 -0.04 0.93 0.52 3daeA1 LEU 185 HD23 -0.04 0.01 -0.45 -0.04 0.89 0.36 3daeA1 ASP 186 H 0.05 0.50 0.07 -0.55 8.40 8.48 3daeA1 ASP 186 HA -0.00 0.12 0.78 -0.75 4.63 4.77 3daeA1 ASP 186 HB2 0.07 -0.02 0.23 -0.04 2.71 2.95 3daeA1 ASP 186 HB3 0.06 0.15 0.07 -0.04 2.70 2.94 3daeA1 GLU 187 H -0.00 0.19 0.17 -0.55 8.60 8.41 3daeA1 GLU 187 HA -0.04 0.22 0.54 -0.75 4.29 4.26 3daeA1 GLU 187 HB2 -0.05 0.03 0.09 -0.04 2.09 2.11 3daeA1 GLU 187 HB3 -0.16 -0.00 0.13 -0.04 1.99 1.91 3daeA1 GLU 187 HG2 -0.30 0.01 -0.07 -0.04 2.34 1.95 3daeA1 GLU 187 HG3 -0.21 0.02 0.04 -0.04 2.34 2.15 3daeA1 HIS 188 H 0.05 0.06 -0.11 -0.55 8.41 7.86 3daeA1 HIS 188 HA 0.01 0.23 0.78 -0.75 4.63 4.90 3daeA1 HIS 188 HB2 0.01 -0.03 0.02 -0.04 3.26 3.22 3daeA1 HIS 188 HB3 -0.00 0.06 0.15 -0.04 3.20 3.36 3daeA1 HIS 188 HD2 0.01 -0.04 0.02 -0.04 6.97 6.92 3daeA1 HIS 188 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 3daeA1 LEU 189 H 0.04 0.18 -0.78 -0.55 8.37 7.26 3daeA1 LEU 189 HA 0.04 0.10 0.11 -0.75 4.35 3.85 3daeA1 LEU 189 HB2 0.02 0.10 -0.71 -0.04 1.64 1.01 3daeA1 LEU 189 HB3 0.00 -0.02 0.06 -0.04 1.64 1.65 3daeA1 LEU 189 HG 0.04 0.05 -0.18 -0.04 1.64 1.50 3daeA1 LEU 189 HD13 0.08 -0.00 -0.08 -0.04 0.93 0.88 3daeA1 LEU 189 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.67 3daeA1 ASN 190 H 0.12 -0.13 -0.40 -0.55 8.53 7.57 3daeA1 ASN 190 HA 0.19 0.17 0.71 -0.75 4.76 5.07 3daeA1 ASN 190 HB2 0.14 -0.19 -0.00 -0.04 2.88 2.78 3daeA1 ASN 190 HB3 0.24 0.23 -0.09 -0.04 2.79 3.13 3daeA1 ASN 190 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 3daeA1 ASN 190 HD22 0.08 -0.10 -0.05 -0.04 7.74 7.63 3daeA1 VAL 191 H 0.20 0.15 0.16 -0.55 8.24 8.20 3daeA1 VAL 191 HA 0.05 0.31 0.59 -0.75 4.13 4.33 3daeA1 VAL 191 HB 0.04 0.00 0.10 -0.04 2.12 2.22 3daeA1 VAL 191 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.71 3daeA1 VAL 191 HG23 0.10 0.01 0.04 -0.04 0.95 1.05 3daeA1 LYS 192 H 0.03 0.38 0.12 -0.55 8.42 8.40 3daeA1 LYS 192 HA 0.11 0.20 0.44 -0.75 4.32 4.31 3daeA1 LYS 192 HB2 0.03 -0.13 -0.05 -0.04 1.87 1.67 3daeA1 LYS 192 HB3 0.05 0.05 -0.20 -0.04 1.79 1.64 3daeA1 LYS 192 HG2 0.09 0.05 -0.79 -0.04 1.46 0.78 3daeA1 LYS 192 HG3 0.04 -0.09 -0.25 -0.04 1.46 1.12 3daeA1 LYS 192 HD2 0.04 -0.06 -0.23 -0.04 1.69 1.40 3daeA1 LYS 192 HD3 0.06 0.07 -0.17 -0.04 1.68 1.59 3daeA1 LYS 192 HE2 0.06 -0.00 -0.11 -0.04 2.99 2.89 3daeA1 LYS 192 HE3 0.05 -0.16 -0.09 -0.04 2.99 2.75 3daeA1 ILE 193 H 0.04 0.57 0.08 -0.55 8.25 8.38 3daeA1 ILE 193 HA -0.10 0.11 0.78 -0.75 4.18 4.23 3daeA1 ILE 193 HB 0.01 0.07 0.20 -0.04 1.89 2.13 3daeA1 ILE 193 HG12 -0.17 -0.08 0.07 -0.04 1.49 1.26 3daeA1 ILE 193 HG13 -0.06 0.16 0.13 -0.04 1.21 1.40 3daeA1 ILE 193 HG23 -0.38 -0.01 -0.09 -0.04 0.93 0.40 3daeA1 ILE 193 HD13 -0.16 -0.01 -0.02 -0.04 0.88 0.65 3daeA1 ALA 194 H -0.06 0.18 0.33 -0.55 8.40 8.30 3daeA1 ALA 194 HA 0.11 0.22 0.92 -0.75 4.34 4.84 3daeA1 ALA 194 HB3 0.02 0.00 -0.05 -0.04 1.41 1.35 3daeA1 ASP 195 H 0.05 -0.06 0.11 -0.55 8.40 7.95 3daeA1 ASP 195 HA 0.11 0.26 0.65 -0.75 4.63 4.90 3daeA1 ASP 195 HB2 0.17 -0.06 0.20 -0.04 2.71 2.98 3daeA1 ASP 195 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 3daeA1 PHE 196 H -0.45 0.05 0.02 -0.55 8.34 7.41 3daeA1 PHE 196 HA -0.38 0.03 0.15 -0.75 4.62 3.67 3daeA1 PHE 196 HB2 0.08 0.37 0.46 -0.04 3.15 4.01 3daeA1 PHE 196 HB3 0.23 0.02 0.04 -0.04 3.06 3.31 3daeA1 PHE 196 HD2 0.09 0.17 -0.38 -0.04 7.28 7.13 3daeA1 PHE 196 HE2 0.08 0.04 -0.21 -0.04 7.38 7.25 3daeA1 PHE 196 HZ 0.07 0.01 -0.14 -0.04 7.32 7.23 3daeA1 GLY 213 HA2 0.02 -0.05 0.16 -0.51 4.01 3.63 3daeA1 GLY 213 HA3 0.02 -0.04 0.14 -0.51 4.01 3.63 3daeA1 SER 214 H 0.10 0.13 0.08 -0.55 8.46 8.22 3daeA1 SER 214 HA 0.08 0.22 0.08 -0.75 4.49 4.12 3daeA1 SER 214 HB2 0.10 -0.14 -0.09 -0.04 3.95 3.78 3daeA1 SER 214 HB3 0.15 0.07 -0.02 -0.04 3.93 4.08 3daeA1 PRO 215 HA 0.15 0.12 0.44 -0.51 4.44 4.64 3daeA1 PRO 215 HB2 0.07 0.01 -0.09 -0.04 2.28 2.23 3daeA1 PRO 215 HB3 0.41 0.07 0.10 -0.04 2.02 2.56 3daeA1 PRO 215 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 3daeA1 PRO 215 HG3 0.17 0.09 0.09 -0.04 2.03 2.34 3daeA1 PRO 215 HD2 0.04 0.04 0.16 -0.04 3.68 3.87 3daeA1 PRO 215 HD3 0.08 0.43 0.34 -0.04 3.65 4.46 3daeA1 ASN 216 H 0.04 0.06 -0.45 -0.55 8.53 7.63 3daeA1 ASN 216 HA -0.00 0.19 0.18 -0.75 4.76 4.37 3daeA1 ASN 216 HB2 -0.39 0.01 -0.05 -0.04 2.88 2.42 3daeA1 ASN 216 HB3 -0.25 -0.05 0.01 -0.04 2.79 2.47 3daeA1 ASN 216 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.92 3daeA1 ASN 216 HD22 -0.06 -0.10 -0.06 -0.04 7.74 7.48 3daeA1 TYR 217 H 0.21 0.17 -0.20 -0.55 8.29 7.93 3daeA1 TYR 217 HA 0.19 0.18 0.80 -0.75 4.56 4.98 3daeA1 TYR 217 HB2 0.11 0.16 0.02 -0.04 3.06 3.31 3daeA1 TYR 217 HB3 0.11 -0.03 0.15 -0.04 2.98 3.17 3daeA1 TYR 217 HD2 0.06 0.05 -0.08 -0.04 7.15 7.14 3daeA1 TYR 217 HE2 0.07 0.03 -0.12 -0.04 6.85 6.79 3daeA1 ALA 218 H 0.21 0.22 -0.34 -0.55 8.40 7.94 3daeA1 ALA 218 HA 0.17 0.03 0.49 -0.75 4.34 4.27 3daeA1 ALA 218 HB3 0.08 0.05 0.01 -0.04 1.41 1.51 3daeA1 ALA 219 H -0.06 0.07 0.16 -0.55 8.40 8.03 3daeA1 ALA 219 HA -1.84 0.24 0.35 -0.75 4.34 2.34 3daeA1 ALA 219 HB3 -0.36 0.02 0.13 -0.04 1.41 1.16 3daeA1 PRO 220 HA -0.33 0.09 0.33 -0.51 4.44 4.02 3daeA1 PRO 220 HB2 -0.33 0.02 0.08 -0.04 2.28 2.01 3daeA1 PRO 220 HB3 -0.30 0.08 0.09 -0.04 2.02 1.85 3daeA1 PRO 220 HG2 -0.67 0.12 0.10 -0.04 2.03 1.54 3daeA1 PRO 220 HG3 -0.86 0.18 -0.04 -0.04 2.03 1.27 3daeA1 PRO 220 HD2 -1.04 0.09 0.18 -0.04 3.68 2.87 3daeA1 PRO 220 HD3 -2.81 0.20 0.17 -0.04 3.65 1.18 3daeA1 GLU 221 H -0.30 0.17 -0.19 -0.55 8.60 7.73 3daeA1 GLU 221 HA -0.13 0.02 0.47 -0.75 4.29 3.89 3daeA1 GLU 221 HB2 -0.12 0.10 -0.24 -0.04 2.09 1.78 3daeA1 GLU 221 HB3 -0.11 -0.00 0.05 -0.04 1.99 1.88 3daeA1 GLU 221 HG2 -0.20 -0.10 -0.11 -0.04 2.34 1.89 3daeA1 GLU 221 HG3 -0.15 -0.06 -0.04 -0.04 2.34 2.06 3daeA1 VAL 222 H -0.20 0.54 -0.43 -0.55 8.24 7.59 3daeA1 VAL 222 HA -0.09 0.18 0.82 -0.75 4.13 4.28 3daeA1 VAL 222 HB -0.09 -0.02 0.09 -0.04 2.12 2.06 3daeA1 VAL 222 HG13 -0.03 0.03 -0.19 -0.04 0.97 0.74 3daeA1 VAL 222 HG23 -0.06 -0.02 -0.03 -0.04 0.95 0.80 3daeA1 ILE 223 H -0.16 0.48 -0.02 -0.55 8.25 8.00 3daeA1 ILE 223 HA -0.14 0.04 0.31 -0.75 4.18 3.63 3daeA1 ILE 223 HB -0.24 -0.05 0.06 -0.04 1.89 1.62 3daeA1 ILE 223 HG12 -0.20 -0.08 -0.04 -0.04 1.49 1.13 3daeA1 ILE 223 HG13 -0.17 0.15 -0.09 -0.04 1.21 1.06 3daeA1 ILE 223 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 3daeA1 ILE 223 HD13 -0.07 -0.03 -0.00 -0.04 0.88 0.73 3daeA1 SER 224 H -0.14 0.12 -0.62 -0.55 8.46 7.28 3daeA1 SER 224 HA -0.14 0.16 0.77 -0.75 4.49 4.52 3daeA1 SER 224 HB2 -0.08 -0.06 0.06 -0.04 3.95 3.83 3daeA1 SER 224 HB3 -0.11 0.07 0.07 -0.04 3.93 3.92 3daeA1 GLY 225 H -0.07 -0.07 0.11 -0.55 8.43 7.86 3daeA1 GLY 225 HA2 -0.04 0.08 0.33 -0.51 4.01 3.87 3daeA1 GLY 225 HA3 -0.05 0.23 0.78 -0.51 4.01 4.46 3daeA1 LYS 226 H -0.04 -0.20 0.21 -0.55 8.42 7.83 3daeA1 LYS 226 HA -0.02 0.19 0.48 -0.75 4.32 4.22 3daeA1 LEU 227 H -0.03 -0.03 0.21 -0.55 8.37 7.97 3daeA1 LEU 227 HA 0.02 0.15 0.73 -0.75 4.35 4.50 3daeA1 LEU 227 HB2 -0.04 0.06 0.04 -0.04 1.64 1.66 3daeA1 LEU 227 HB3 0.00 -0.03 0.21 -0.04 1.64 1.78 3daeA1 LEU 227 HG -0.03 -0.11 0.13 -0.04 1.64 1.59 3daeA1 LEU 227 HD13 -0.07 0.02 0.02 -0.04 0.93 0.85 3daeA1 LEU 227 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 3daeA1 TYR 228 H 0.12 0.07 0.19 -0.55 8.29 8.12 3daeA1 TYR 228 HA -0.03 0.25 0.74 -0.75 4.56 4.77 3daeA1 TYR 228 HB2 -0.02 0.08 0.01 -0.04 3.06 3.08 3daeA1 TYR 228 HB3 -0.02 -0.05 0.11 -0.04 2.98 2.97 3daeA1 TYR 228 HD2 -0.02 -0.01 -0.06 -0.04 7.15 7.02 3daeA1 TYR 228 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 3daeA1 ALA 229 H -0.50 0.22 0.10 -0.55 8.40 7.67 3daeA1 ALA 229 HA -0.32 0.06 0.79 -0.75 4.34 4.11 3daeA1 ALA 229 HB3 -0.20 0.03 0.05 -0.04 1.41 1.25 3daeA1 GLY 230 H -0.34 0.14 0.05 -0.55 8.43 7.74 3daeA1 GLY 230 HA2 -0.29 0.27 0.73 -0.51 4.01 4.21 3daeA1 GLY 230 HA3 -0.12 0.04 0.38 -0.51 4.01 3.80 3daeA1 PRO 231 HA -0.27 0.05 0.57 -0.51 4.44 4.28 3daeA1 PRO 231 HB2 -0.08 0.04 0.00 -0.04 2.28 2.20 3daeA1 PRO 231 HB3 -0.97 0.06 0.12 -0.04 2.02 1.19 3daeA1 PRO 231 HG2 -0.11 0.11 0.07 -0.04 2.03 2.05 3daeA1 PRO 231 HG3 -0.28 0.12 0.04 -0.04 2.03 1.86 3daeA1 PRO 231 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 3daeA1 PRO 231 HD3 -0.04 0.19 0.21 -0.04 3.65 3.97 3daeA1 GLU 232 H -0.02 0.15 -0.26 -0.55 8.60 7.92 3daeA1 GLU 232 HA 0.09 0.14 0.33 -0.75 4.29 4.09 3daeA1 GLU 232 HB2 0.02 -0.04 -0.03 -0.04 2.09 2.00 3daeA1 GLU 232 HB3 0.07 0.16 0.16 -0.04 1.99 2.34 3daeA1 GLU 232 HG2 0.04 0.16 0.05 -0.04 2.34 2.54 3daeA1 GLU 232 HG3 0.04 0.01 0.04 -0.04 2.34 2.40 3daeA1 VAL 233 H 0.03 0.09 -1.21 -0.55 8.24 6.60 3daeA1 VAL 233 HA 0.08 0.15 0.44 -0.75 4.13 4.05 3daeA1 VAL 233 HB -0.08 0.03 -0.03 -0.04 2.12 1.99 3daeA1 VAL 233 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.87 3daeA1 VAL 233 HG23 -0.08 -0.00 -0.02 -0.04 0.95 0.81 3daeA1 ASP 234 H 0.12 0.18 0.08 -0.55 8.40 8.23 3daeA1 ASP 234 HA 0.13 0.01 0.58 -0.75 4.63 4.60 3daeA1 ASP 234 HB2 0.29 0.17 0.17 -0.04 2.71 3.31 3daeA1 ASP 234 HB3 0.11 0.04 0.03 -0.04 2.70 2.84 3daeA1 VAL 235 H 0.16 0.29 -0.24 -0.55 8.24 7.90 3daeA1 VAL 235 HA 0.09 0.01 0.43 -0.75 4.13 3.90 3daeA1 VAL 235 HB 0.15 0.12 -0.01 -0.04 2.12 2.34 3daeA1 VAL 235 HG13 0.10 0.09 -0.18 -0.04 0.97 0.93 3daeA1 VAL 235 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 3daeA1 TRP 236 H 0.31 0.24 -0.29 -0.55 7.97 7.68 3daeA1 TRP 236 HA 0.05 0.24 0.41 -0.75 4.62 4.56 3daeA1 TRP 236 HB2 0.03 0.11 0.19 -0.04 3.23 3.52 3daeA1 TRP 236 HB3 0.04 0.03 0.24 -0.04 3.23 3.51 3daeA1 TRP 236 HD1 0.07 0.18 -0.48 -0.04 7.22 6.94 3daeA1 TRP 236 HE1 0.03 0.09 -0.42 -0.04 10.20 9.86 3daeA1 TRP 236 HE3 0.04 0.16 0.03 -0.04 7.59 7.77 3daeA1 TRP 236 HZ2 -0.41 0.01 -0.06 -0.04 7.44 6.94 3daeA1 TRP 236 HZ3 0.07 -0.07 -0.74 -0.04 7.13 6.35 3daeA1 TRP 236 HH2 0.05 0.07 -0.06 -0.04 7.19 7.21 3daeA1 SER 237 H 0.33 0.40 -0.05 -0.55 8.46 8.59 3daeA1 SER 237 HA 0.32 0.28 0.41 -0.75 4.49 4.74 3daeA1 SER 237 HB2 0.12 -0.01 0.16 -0.04 3.95 4.18 3daeA1 SER 237 HB3 0.13 -0.01 -0.03 -0.04 3.93 3.98 3daeA1 CYS 238 H 0.11 0.70 -0.17 -0.55 8.50 8.59 3daeA1 CYS 238 HA 0.13 -0.11 0.29 -0.75 4.58 4.13 3daeA1 CYS 238 HB2 0.09 0.18 0.14 -0.04 2.97 3.34 3daeA1 CYS 238 HB3 0.18 -0.05 -0.03 -0.04 2.97 3.03 3daeA1 GLY 239 H 0.01 0.60 -0.31 -0.55 8.43 8.19 3daeA1 GLY 239 HA2 -0.04 -0.05 0.58 -0.51 4.01 4.00 3daeA1 GLY 239 HA3 -0.18 0.12 0.28 -0.51 4.01 3.73 3daeA1 VAL 240 H -0.18 0.60 0.02 -0.55 8.24 8.13 3daeA1 VAL 240 HA -0.23 0.02 0.56 -0.75 4.13 3.73 3daeA1 VAL 240 HB 0.31 0.08 0.18 -0.04 2.12 2.65 3daeA1 VAL 240 HG13 -0.20 -0.00 -0.03 -0.04 0.97 0.70 3daeA1 VAL 240 HG23 -0.19 0.07 0.04 -0.04 0.95 0.83 3daeA1 ILE 241 H 0.15 0.59 -0.10 -0.55 8.25 8.34 3daeA1 ILE 241 HA 0.18 -0.02 0.36 -0.75 4.18 3.94 3daeA1 ILE 241 HB 0.13 0.13 0.06 -0.04 1.89 2.17 3daeA1 ILE 241 HG12 -0.19 -0.11 -0.08 -0.04 1.49 1.07 3daeA1 ILE 241 HG13 -0.03 0.09 -0.08 -0.04 1.21 1.16 3daeA1 ILE 241 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 3daeA1 ILE 241 HD13 -0.06 -0.02 -0.32 -0.04 0.88 0.43 3daeA1 LEU 242 H 0.06 0.57 -0.18 -0.55 8.37 8.28 3daeA1 LEU 242 HA -0.08 -0.02 0.50 -0.75 4.35 3.99 3daeA1 LEU 242 HB2 -0.43 0.12 0.17 -0.04 1.64 1.46 3daeA1 LEU 242 HB3 -0.21 0.15 0.19 -0.04 1.64 1.73 3daeA1 LEU 242 HG -0.38 -0.02 -0.15 -0.04 1.64 1.05 3daeA1 LEU 242 HD13 -0.35 -0.03 -0.03 -0.04 0.93 0.49 3daeA1 LEU 242 HD23 -0.93 -0.01 -0.06 -0.04 0.89 -0.15 3daeA1 TYR 243 H 0.02 0.66 -0.09 -0.55 8.29 8.33 3daeA1 TYR 243 HA -0.15 -0.06 0.29 -0.75 4.56 3.89 3daeA1 TYR 243 HB2 -0.26 0.03 0.15 -0.04 3.06 2.93 3daeA1 TYR 243 HB3 -0.19 0.13 0.20 -0.04 2.98 3.08 3daeA1 TYR 243 HD2 -0.18 0.04 -0.23 -0.04 7.15 6.74 3daeA1 TYR 243 HE2 -0.05 0.14 -0.15 -0.04 6.85 6.75 3daeA1 VAL 244 H 0.14 0.33 -0.55 -0.55 8.24 7.61 3daeA1 VAL 244 HA 0.18 0.15 0.47 -0.75 4.13 4.17 3daeA1 VAL 244 HB 0.17 0.03 0.11 -0.04 2.12 2.39 3daeA1 VAL 244 HG13 0.12 -0.03 -0.20 -0.04 0.97 0.82 3daeA1 VAL 244 HG23 0.19 0.12 -0.06 -0.04 0.95 1.16 3daeA1 MET 245 H 0.08 0.50 0.07 -0.55 8.47 8.58 3daeA1 MET 245 HA 0.06 0.02 0.46 -0.75 4.52 4.31 3daeA1 MET 245 HB2 0.08 0.10 0.19 -0.04 2.15 2.48 3daeA1 MET 245 HB3 0.14 -0.09 0.03 -0.04 2.03 2.07 3daeA1 MET 245 HG2 0.05 -0.05 0.04 -0.04 2.63 2.63 3daeA1 MET 245 HG3 0.07 0.27 0.14 -0.04 2.56 3.01 3daeA1 MET 245 HE3 0.22 0.04 -0.02 -0.04 2.10 2.29 3daeA1 LEU 246 H -0.01 0.63 -0.22 -0.55 8.37 8.23 3daeA1 LEU 246 HA 0.05 0.07 0.46 -0.75 4.35 4.18 3daeA1 LEU 246 HB2 -0.12 0.15 0.00 -0.04 1.64 1.63 3daeA1 LEU 246 HB3 -0.14 -0.01 -0.09 -0.04 1.64 1.36 3daeA1 LEU 246 HG -0.01 -0.09 0.01 -0.04 1.64 1.51 3daeA1 LEU 246 HD13 0.11 0.01 -0.06 -0.04 0.93 0.94 3daeA1 LEU 246 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.60 3daeA1 CYS 247 H -0.06 0.48 -0.10 -0.55 8.50 8.27 3daeA1 CYS 247 HA 0.18 0.12 0.85 -0.75 4.58 4.97 3daeA1 CYS 247 HB2 -0.23 0.21 0.13 -0.04 2.97 3.04 3daeA1 CYS 247 HB3 -0.03 -0.09 0.09 -0.04 2.97 2.89 3daeA1 ARG 248 H 0.03 0.67 0.01 -0.55 8.46 8.61 3daeA1 ARG 248 HA 0.02 0.03 0.29 -0.75 4.34 3.93 3daeA1 ARG 248 HB2 -0.01 -0.00 -0.22 -0.04 1.90 1.63 3daeA1 ARG 248 HB3 -0.01 -0.06 0.23 -0.04 1.80 1.92 3daeA1 ARG 248 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 3daeA1 ARG 248 HG3 -0.01 -0.07 -0.10 -0.04 1.67 1.45 3daeA1 ARG 248 HD2 -0.05 0.47 -0.21 -0.04 3.22 3.39 3daeA1 ARG 248 HD3 -0.04 -0.28 -0.29 -0.04 3.22 2.57 3daeA1 ARG 249 H 0.11 0.31 -0.22 -0.55 8.46 8.10 3daeA1 ARG 249 HA 0.06 0.01 0.39 -0.75 4.34 4.04 3daeA1 ARG 249 HB2 0.13 0.01 -0.15 -0.04 1.90 1.85 3daeA1 ARG 249 HB3 0.10 0.02 -0.03 -0.04 1.80 1.85 3daeA1 ARG 249 HG2 0.04 0.04 0.24 -0.04 1.67 1.94 3daeA1 ARG 249 HG3 0.05 0.16 -0.25 -0.04 1.67 1.59 3daeA1 ARG 249 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.19 3daeA1 ARG 249 HD3 0.04 -0.05 0.01 -0.04 3.22 3.17 3daeA1 LEU 250 H 0.02 0.10 0.06 -0.55 8.37 8.00 3daeA1 LEU 250 HA -0.06 0.18 0.53 -0.75 4.35 4.24 3daeA1 LEU 250 HB2 -0.06 -0.02 0.10 -0.04 1.64 1.62 3daeA1 LEU 250 HB3 -0.17 -0.09 0.03 -0.04 1.64 1.37 3daeA1 LEU 250 HG 0.01 -0.00 -0.10 -0.04 1.64 1.51 3daeA1 LEU 250 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.82 3daeA1 LEU 250 HD23 -0.23 0.03 -0.07 -0.04 0.89 0.57 3daeA1 PRO 251 HA -1.10 0.12 0.32 -0.51 4.44 3.27 3daeA1 PRO 251 HB2 -1.64 0.06 -0.00 -0.04 2.28 0.65 3daeA1 PRO 251 HB3 -1.66 0.05 0.04 -0.04 2.02 0.41 3daeA1 PRO 251 HG2 -0.68 0.03 0.10 -0.04 2.03 1.44 3daeA1 PRO 251 HG3 -1.28 0.06 0.10 -0.04 2.03 0.87 3daeA1 PRO 251 HD2 -0.37 0.07 0.18 -0.04 3.68 3.51 3daeA1 PRO 251 HD3 -0.29 0.15 0.23 -0.04 3.65 3.70 3daeA1 PHE 252 H -0.21 -0.03 -0.17 -0.55 8.34 7.37 3daeA1 PHE 252 HA -0.05 0.31 0.77 -0.75 4.62 4.90 3daeA1 PHE 252 HB2 -0.06 -0.03 -0.06 -0.04 3.15 2.95 3daeA1 PHE 252 HB3 -0.02 0.01 -0.02 -0.04 3.06 2.99 3daeA1 PHE 252 HD2 0.01 0.14 -0.11 -0.04 7.28 7.28 3daeA1 PHE 252 HE2 -0.01 -0.05 -0.36 -0.04 7.38 6.92 3daeA1 PHE 252 HZ -0.03 0.03 -0.14 -0.04 7.32 7.14 3daeA1 ASP 253 H -0.04 -0.08 -0.16 -0.55 8.40 7.57 3daeA1 ASP 253 HA -0.03 -0.06 0.38 -0.75 4.63 4.16 3daeA1 ASP 253 HB2 -0.04 -0.10 0.06 -0.04 2.71 2.58 3daeA1 ASP 253 HB3 -0.02 0.09 -0.02 -0.04 2.70 2.72 3daeA1 ASP 254 H -0.05 0.19 0.16 -0.55 8.40 8.15 3daeA1 ASP 254 HA -0.01 0.14 0.62 -0.75 4.63 4.62 3daeA1 ASP 254 HB2 -0.01 0.30 -0.21 -0.04 2.71 2.74 3daeA1 ASP 254 HB3 -0.05 -0.11 -0.07 -0.04 2.70 2.44 3daeA1 GLU 255 H -0.01 0.18 0.12 -0.55 8.60 8.34 3daeA1 GLU 255 HA -0.02 0.15 0.54 -0.75 4.29 4.21 3daeA1 GLU 255 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.14 3daeA1 GLU 255 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 3daeA1 GLU 255 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 3daeA1 GLU 255 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 3daeA1 SER 256 H -0.03 0.05 -0.18 -0.55 8.46 7.76 3daeA1 SER 256 HA -0.02 0.17 0.66 -0.75 4.49 4.54 3daeA1 SER 256 HB2 -0.01 0.05 0.08 -0.04 3.95 4.04 3daeA1 SER 256 HB3 -0.02 -0.07 0.19 -0.04 3.93 3.99 3daeA1 ILE 257 H -0.03 0.28 0.16 -0.55 8.25 8.11 3daeA1 ILE 257 HA -0.20 0.07 0.29 -0.75 4.18 3.59 3daeA1 ILE 257 HB 0.03 -0.01 0.15 -0.04 1.89 2.02 3daeA1 ILE 257 HG12 -0.02 0.05 0.12 -0.04 1.49 1.60 3daeA1 ILE 257 HG13 0.04 0.02 0.07 -0.04 1.21 1.30 3daeA1 ILE 257 HG23 0.20 0.01 -0.14 -0.04 0.93 0.96 3daeA1 ILE 257 HD13 -0.03 0.01 0.03 -0.04 0.88 0.85 3daeA1 PRO 258 HA 0.14 0.10 0.40 -0.51 4.44 4.58 3daeA1 PRO 258 HB2 0.03 0.04 -0.06 -0.04 2.28 2.25 3daeA1 PRO 258 HB3 0.05 0.07 0.05 -0.04 2.02 2.15 3daeA1 PRO 258 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 3daeA1 PRO 258 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 3daeA1 PRO 258 HD2 -0.00 -0.06 -0.34 -0.04 3.68 3.23 3daeA1 PRO 258 HD3 0.02 0.11 0.06 -0.04 3.65 3.80 3daeA1 VAL 259 H -0.01 0.11 -0.18 -0.55 8.24 7.61 3daeA1 VAL 259 HA 0.01 0.03 0.40 -0.75 4.13 3.81 3daeA1 VAL 259 HB -0.02 -0.01 0.13 -0.04 2.12 2.18 3daeA1 VAL 259 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 3daeA1 VAL 259 HG23 0.00 -0.01 0.05 -0.04 0.95 0.94 3daeA1 LEU 260 H -0.11 0.57 -0.14 -0.55 8.37 8.14 3daeA1 LEU 260 HA -0.08 0.14 0.47 -0.75 4.35 4.13 3daeA1 LEU 260 HB2 -0.19 -0.05 -0.03 -0.04 1.64 1.33 3daeA1 LEU 260 HB3 -0.49 0.18 0.09 -0.04 1.64 1.38 3daeA1 LEU 260 HG -0.51 0.04 -0.35 -0.04 1.64 0.78 3daeA1 LEU 260 HD13 -0.07 -0.05 -0.17 -0.04 0.93 0.61 3daeA1 LEU 260 HD23 -0.32 -0.02 -0.08 -0.04 0.89 0.43 3daeA1 PHE 261 H -0.32 0.52 -0.02 -0.55 8.34 7.96 3daeA1 PHE 261 HA -0.08 0.04 0.40 -0.75 4.62 4.22 3daeA1 PHE 261 HB2 -0.04 0.03 0.08 -0.04 3.15 3.18 3daeA1 PHE 261 HB3 -0.06 -0.02 0.03 -0.04 3.06 2.97 3daeA1 PHE 261 HD2 -0.04 -0.03 -0.03 -0.04 7.28 7.14 3daeA1 PHE 261 HE2 -0.02 -0.03 -0.00 -0.04 7.38 7.29 3daeA1 PHE 261 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 3daeA1 LYS 262 H 0.06 0.67 -0.14 -0.55 8.42 8.45 3daeA1 LYS 262 HA 0.03 -0.00 0.48 -0.75 4.32 4.08 3daeA1 LYS 262 HB2 0.04 -0.04 0.08 -0.04 1.87 1.91 3daeA1 LYS 262 HB3 0.02 0.10 0.21 -0.04 1.79 2.08 3daeA1 LYS 262 HG2 0.02 0.03 -0.24 -0.04 1.46 1.23 3daeA1 LYS 262 HG3 0.02 -0.04 -0.02 -0.04 1.46 1.38 3daeA1 LYS 262 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 3daeA1 LYS 262 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 3daeA1 LYS 262 HE2 0.02 0.02 -0.05 -0.04 2.99 2.95 3daeA1 LYS 262 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 3daeA1 ASN 263 H 0.01 0.68 -0.04 -0.55 8.53 8.64 3daeA1 ASN 263 HA 0.07 -0.06 0.31 -0.75 4.76 4.32 3daeA1 ASN 263 HB2 0.04 0.21 0.24 -0.04 2.88 3.32 3daeA1 ASN 263 HB3 0.26 0.04 -0.02 -0.04 2.79 3.02 3daeA1 ASN 263 HD21 0.05 -0.15 -0.07 -0.04 7.03 6.82 3daeA1 ASN 263 HD22 0.06 0.09 -0.07 -0.04 7.74 7.79 3daeA1 ILE 264 H -0.13 0.49 -0.23 -0.55 8.25 7.83 3daeA1 ILE 264 HA -1.01 0.03 0.44 -0.75 4.18 2.88 3daeA1 ILE 264 HB -0.08 0.03 0.16 -0.04 1.89 1.96 3daeA1 ILE 264 HG12 -0.55 -0.06 -0.03 -0.04 1.49 0.81 3daeA1 ILE 264 HG13 -0.18 0.26 -0.00 -0.04 1.21 1.24 3daeA1 ILE 264 HG23 -0.24 -0.00 -0.12 -0.04 0.93 0.53 3daeA1 ILE 264 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 3daeA1 SER 265 H -0.09 0.60 0.02 -0.55 8.46 8.45 3daeA1 SER 265 HA -0.18 -0.07 0.32 -0.75 4.49 3.81 3daeA1 SER 265 HB2 -0.07 -0.10 0.10 -0.04 3.95 3.84 3daeA1 SER 265 HB3 -0.08 -0.01 0.15 -0.04 3.93 3.95 3daeA1 ASN 266 H -0.02 0.37 -0.59 -0.55 8.53 7.74 3daeA1 ASN 266 HA 0.03 0.11 0.92 -0.75 4.76 5.06 3daeA1 ASN 266 HB2 0.05 0.05 -0.02 -0.04 2.88 2.92 3daeA1 ASN 266 HB3 0.05 -0.07 0.10 -0.04 2.79 2.83 3daeA1 ASN 266 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.87 3daeA1 ASN 266 HD22 0.02 -0.03 -0.12 -0.04 7.74 7.58 3daeA1 GLY 267 H 0.07 0.68 -0.16 -0.55 8.43 8.48 3daeA1 GLY 267 HA2 0.55 0.03 0.31 -0.51 4.01 4.39 3daeA1 GLY 267 HA3 0.40 -0.08 0.39 -0.51 4.01 4.21 3daeA1 VAL 268 H 0.33 0.64 -0.06 -0.55 8.24 8.60 3daeA1 VAL 268 HA 0.14 0.10 0.66 -0.75 4.13 4.27 3daeA1 VAL 268 HB 0.17 -0.06 0.15 -0.04 2.12 2.34 3daeA1 VAL 268 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.88 3daeA1 VAL 268 HG23 0.09 -0.01 -0.14 -0.04 0.95 0.85 3daeA1 TYR 269 H -0.13 0.32 0.23 -0.55 8.29 8.16 3daeA1 TYR 269 HA -0.11 0.16 0.59 -0.75 4.56 4.45 3daeA1 TYR 269 HB2 -0.59 0.05 0.05 -0.04 3.06 2.52 3daeA1 TYR 269 HB3 -0.88 0.05 -0.41 -0.04 2.98 1.69 3daeA1 TYR 269 HD2 -0.02 0.08 -0.45 -0.04 7.15 6.72 3daeA1 TYR 269 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.75 3daeA1 THR 270 H 0.04 0.28 0.15 -0.55 8.28 8.20 3daeA1 THR 270 HA -0.11 0.11 0.81 -0.75 4.39 4.45 3daeA1 THR 270 HB 0.05 0.04 0.10 -0.04 4.32 4.47 3daeA1 THR 270 HG23 -0.01 -0.02 -0.33 -0.04 1.22 0.82 3daeA1 LEU 271 H -0.11 0.17 0.10 -0.55 8.37 7.99 3daeA1 LEU 271 HA 0.04 0.18 0.81 -0.75 4.35 4.63 3daeA1 LEU 271 HB2 -0.10 -0.04 0.16 -0.04 1.64 1.62 3daeA1 LEU 271 HB3 -0.12 0.05 -0.00 -0.04 1.64 1.52 3daeA1 LEU 271 HG 0.06 0.03 -0.08 -0.04 1.64 1.62 3daeA1 LEU 271 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 3daeA1 LEU 271 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 3daeA1 PRO 272 HA -0.16 0.08 0.48 -0.51 4.44 4.33 3daeA1 PRO 272 HB2 -1.71 -0.11 0.03 -0.04 2.28 0.46 3daeA1 PRO 272 HB3 -0.25 0.03 0.11 -0.04 2.02 1.87 3daeA1 PRO 272 HG2 -0.42 0.09 0.04 -0.04 2.03 1.71 3daeA1 PRO 272 HG3 -0.10 0.08 0.00 -0.04 2.03 1.97 3daeA1 PRO 272 HD2 -0.54 0.04 0.17 -0.04 3.68 3.30 3daeA1 PRO 272 HD3 -0.14 0.44 0.12 -0.04 3.65 4.02 3daeA1 LYS 273 H -0.08 0.15 0.18 -0.55 8.42 8.11 3daeA1 LYS 273 HA -0.11 0.18 0.42 -0.75 4.32 4.05 3daeA1 LYS 273 HB2 0.01 -0.03 0.05 -0.04 1.87 1.87 3daeA1 LYS 273 HB3 -0.02 0.02 0.12 -0.04 1.79 1.86 3daeA1 LYS 273 HG2 -0.04 0.03 0.05 -0.04 1.46 1.46 3daeA1 LYS 273 HG3 -0.04 -0.00 0.09 -0.04 1.46 1.46 3daeA1 LYS 273 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3daeA1 LYS 273 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 3daeA1 LYS 273 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3daeA1 LYS 273 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3daeA1 PHE 274 H -0.29 -0.01 -0.39 -0.55 8.34 7.10 3daeA1 PHE 274 HA -0.03 0.13 0.44 -0.75 4.62 4.40 3daeA1 PHE 274 HB2 -0.03 0.01 0.07 -0.04 3.15 3.15 3daeA1 PHE 274 HB3 -0.04 -0.03 0.03 -0.04 3.06 2.98 3daeA1 PHE 274 HD2 -0.05 -0.06 -0.18 -0.04 7.28 6.94 3daeA1 PHE 274 HE2 -0.09 0.10 -0.03 -0.04 7.38 7.32 3daeA1 PHE 274 HZ -0.14 0.10 0.03 -0.04 7.32 7.27 3daeA1 LEU 275 H -0.57 0.18 -0.43 -0.55 8.37 7.01 3daeA1 LEU 275 HA -0.14 -0.03 0.48 -0.75 4.35 3.91 3daeA1 LEU 275 HB2 -0.37 0.31 0.04 -0.04 1.64 1.58 3daeA1 LEU 275 HB3 -0.25 -0.06 -0.10 -0.04 1.64 1.19 3daeA1 LEU 275 HG -0.33 -0.08 -0.07 -0.04 1.64 1.11 3daeA1 LEU 275 HD13 -0.71 -0.01 -0.09 -0.04 0.93 0.08 3daeA1 LEU 275 HD23 -0.41 0.03 -0.00 -0.04 0.89 0.46 3daeA1 SER 276 H -0.02 0.06 0.19 -0.55 8.46 8.14 3daeA1 SER 276 HA 0.00 0.23 0.55 -0.75 4.49 4.51 3daeA1 SER 276 HB2 0.10 0.02 0.16 -0.04 3.95 4.19 3daeA1 SER 276 HB3 0.10 0.11 0.19 -0.04 3.93 4.29 3daeA1 PRO 277 HA -0.07 0.15 0.39 -0.51 4.44 4.41 3daeA1 PRO 277 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 3daeA1 PRO 277 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 3daeA1 PRO 277 HG2 0.02 0.05 0.10 -0.04 2.03 2.16 3daeA1 PRO 277 HG3 -0.00 0.13 0.12 -0.04 2.03 2.24 3daeA1 PRO 277 HD2 0.04 0.00 0.22 -0.04 3.68 3.90 3daeA1 PRO 277 HD3 0.02 0.21 0.28 -0.04 3.65 4.11 3daeA1 GLY 278 H 0.00 0.11 -0.20 -0.55 8.43 7.80 3daeA1 GLY 278 HA2 -0.02 0.11 0.41 -0.51 4.01 3.99 3daeA1 GLY 278 HA3 0.10 0.04 0.25 -0.51 4.01 3.89 3daeA1 ALA 279 H -0.51 0.06 -0.25 -0.55 8.40 7.16 3daeA1 ALA 279 HA -1.43 0.10 0.54 -0.75 4.34 2.80 3daeA1 ALA 279 HB3 -0.65 0.02 0.03 -0.04 1.41 0.77 3daeA1 ALA 280 H -0.29 0.70 -0.07 -0.55 8.40 8.19 3daeA1 ALA 280 HA -0.21 0.04 0.42 -0.75 4.34 3.85 3daeA1 ALA 280 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 3daeA1 GLY 281 H -0.17 0.52 -0.28 -0.55 8.43 7.95 3daeA1 GLY 281 HA2 -0.07 0.01 0.24 -0.51 4.01 3.68 3daeA1 GLY 281 HA3 -0.09 0.08 0.28 -0.51 4.01 3.77 3daeA1 LEU 282 H -0.28 0.27 -0.35 -0.55 8.37 7.46 3daeA1 LEU 282 HA -0.06 0.05 0.42 -0.75 4.35 4.00 3daeA1 LEU 282 HB2 -0.14 0.03 0.13 -0.04 1.64 1.62 3daeA1 LEU 282 HB3 -0.38 0.02 0.10 -0.04 1.64 1.34 3daeA1 LEU 282 HG 0.01 0.01 -0.10 -0.04 1.64 1.53 3daeA1 LEU 282 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 3daeA1 LEU 282 HD23 0.31 -0.02 -0.07 -0.04 0.89 1.08 3daeA1 ILE 283 H -0.27 0.62 0.02 -0.55 8.25 8.08 3daeA1 ILE 283 HA -0.16 0.01 0.54 -0.75 4.18 3.81 3daeA1 ILE 283 HB -0.14 0.13 0.15 -0.04 1.89 1.99 3daeA1 ILE 283 HG12 -0.23 -0.03 0.05 -0.04 1.49 1.24 3daeA1 ILE 283 HG13 -0.36 0.06 0.06 -0.04 1.21 0.93 3daeA1 ILE 283 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.69 3daeA1 ILE 283 HD13 -0.22 -0.02 -0.10 -0.04 0.88 0.50 3daeA1 LYS 284 H -0.07 0.63 -0.19 -0.55 8.42 8.23 3daeA1 LYS 284 HA 0.13 0.04 0.24 -0.75 4.32 3.98 3daeA1 LYS 284 HB2 -0.02 0.04 0.02 -0.04 1.87 1.87 3daeA1 LYS 284 HB3 -0.02 0.09 0.03 -0.04 1.79 1.85 3daeA1 LYS 284 HG2 0.02 -0.01 -0.12 -0.04 1.46 1.31 3daeA1 LYS 284 HG3 0.04 0.02 0.04 -0.04 1.46 1.53 3daeA1 LYS 284 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.54 3daeA1 LYS 284 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 3daeA1 LYS 284 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 3daeA1 LYS 284 HE3 -0.09 0.04 0.00 -0.04 2.99 2.91 3daeA1 ARG 285 H -0.03 0.29 -0.45 -0.55 8.46 7.72 3daeA1 ARG 285 HA 0.04 0.12 0.48 -0.75 4.34 4.22 3daeA1 ARG 285 HB2 -0.00 0.07 0.09 -0.04 1.90 2.02 3daeA1 ARG 285 HB3 0.02 -0.08 0.12 -0.04 1.80 1.82 3daeA1 ARG 285 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.58 3daeA1 ARG 285 HG3 -0.01 0.24 0.07 -0.04 1.67 1.93 3daeA1 ARG 285 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3daeA1 ARG 285 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 3daeA1 MET 286 H -0.05 0.45 -0.38 -0.55 8.47 7.95 3daeA1 MET 286 HA 0.04 0.05 0.72 -0.75 4.52 4.57 3daeA1 MET 286 HB2 -0.11 0.08 0.20 -0.04 2.15 2.28 3daeA1 MET 286 HB3 -0.06 -0.01 0.04 -0.04 2.03 1.96 3daeA1 MET 286 HG2 0.04 -0.05 -0.07 -0.04 2.63 2.51 3daeA1 MET 286 HG3 0.01 0.19 -0.04 -0.04 2.56 2.68 3daeA1 MET 286 HE3 -0.07 0.09 -0.29 -0.04 2.10 1.79 3daeA1 LEU 287 H -0.11 0.40 -0.20 -0.55 8.37 7.92 3daeA1 LEU 287 HA -0.73 0.12 0.66 -0.75 4.35 3.64 3daeA1 LEU 287 HB2 -0.26 0.06 0.13 -0.04 1.64 1.53 3daeA1 LEU 287 HB3 -0.74 -0.02 0.05 -0.04 1.64 0.89 3daeA1 LEU 287 HG -0.48 0.07 -0.06 -0.04 1.64 1.13 3daeA1 LEU 287 HD13 -1.10 -0.01 -0.14 -0.04 0.93 -0.36 3daeA1 LEU 287 HD23 -1.22 -0.01 -0.21 -0.04 0.89 -0.59 3daeA1 ILE 288 H 0.28 0.31 -0.52 -0.55 8.25 7.77 3daeA1 ILE 288 HA 0.25 0.14 0.77 -0.75 4.18 4.59 3daeA1 ILE 288 HB 0.16 0.01 -0.13 -0.04 1.89 1.89 3daeA1 ILE 288 HG12 0.10 0.04 -0.23 -0.04 1.49 1.36 3daeA1 ILE 288 HG13 0.09 0.04 -0.12 -0.04 1.21 1.17 3daeA1 ILE 288 HG23 0.11 -0.05 -0.24 -0.04 0.93 0.71 3daeA1 ILE 288 HD13 0.12 0.04 -0.10 -0.04 0.88 0.89 3daeA1 VAL 289 H 0.23 0.21 0.04 -0.55 8.24 8.17 3daeA1 VAL 289 HA -0.00 0.07 0.31 -0.75 4.13 3.75 3daeA1 VAL 289 HB 0.06 -0.09 0.04 -0.04 2.12 2.09 3daeA1 VAL 289 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 3daeA1 VAL 289 HG23 0.12 0.05 -0.12 -0.04 0.95 0.96 3daeA1 ASN 290 H 0.08 0.07 -0.20 -0.55 8.53 7.93 3daeA1 ASN 290 HA 0.01 0.18 0.62 -0.75 4.76 4.82 3daeA1 ASN 290 HB2 0.03 0.07 0.08 -0.04 2.88 3.02 3daeA1 ASN 290 HB3 0.05 -0.03 0.14 -0.04 2.79 2.91 3daeA1 ASN 290 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 3daeA1 ASN 290 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 3daeA1 PRO 291 HA 0.06 0.15 0.27 -0.51 4.44 4.41 3daeA1 PRO 291 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 3daeA1 PRO 291 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 3daeA1 PRO 291 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 3daeA1 PRO 291 HG3 -0.03 0.03 0.13 -0.04 2.03 2.12 3daeA1 PRO 291 HD2 0.00 0.01 0.25 -0.04 3.68 3.90 3daeA1 PRO 291 HD3 -0.03 0.50 0.44 -0.04 3.65 4.52 3daeA1 LEU 292 H 0.04 -0.02 -0.68 -0.55 8.37 7.16 3daeA1 LEU 292 HA 0.04 0.09 0.34 -0.75 4.35 4.07 3daeA1 LEU 292 HB2 0.03 -0.06 0.05 -0.04 1.64 1.61 3daeA1 LEU 292 HB3 0.03 0.05 -0.05 -0.04 1.64 1.62 3daeA1 LEU 292 HG 0.02 0.02 0.02 -0.04 1.64 1.67 3daeA1 LEU 292 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 3daeA1 LEU 292 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 3daeA1 ASN 293 H 0.05 0.19 -0.04 -0.55 8.53 8.18 3daeA1 ASN 293 HA 0.04 0.12 0.69 -0.75 4.76 4.86 3daeA1 ASN 293 HB2 0.06 0.02 -0.01 -0.04 2.88 2.91 3daeA1 ASN 293 HB3 0.05 -0.00 0.11 -0.04 2.79 2.90 3daeA1 ASN 293 HD21 0.03 -0.02 -0.00 -0.04 7.03 7.00 3daeA1 ASN 293 HD22 0.04 -0.00 0.02 -0.04 7.74 7.76 3daeA1 ARG 294 H 0.07 0.15 -0.54 -0.55 8.46 7.59 3daeA1 ARG 294 HA 0.09 0.12 0.48 -0.75 4.34 4.28 3daeA1 ARG 294 HB2 0.13 -0.02 -0.07 -0.04 1.90 1.90 3daeA1 ARG 294 HB3 0.10 0.01 0.04 -0.04 1.80 1.91 3daeA1 ARG 294 HG2 0.12 0.07 0.04 -0.04 1.67 1.85 3daeA1 ARG 294 HG3 0.18 -0.05 0.02 -0.04 1.67 1.77 3daeA1 ARG 294 HD2 0.16 -0.10 0.11 -0.04 3.22 3.35 3daeA1 ARG 294 HD3 0.27 -0.03 0.07 -0.04 3.22 3.49 3daeA1 ILE 295 H 0.06 0.55 0.24 -0.55 8.25 8.56 3daeA1 ILE 295 HA 0.04 0.01 0.40 -0.75 4.18 3.88 3daeA1 ILE 295 HB 0.02 0.03 0.06 -0.04 1.89 1.96 3daeA1 ILE 295 HG12 -0.01 0.10 -0.17 -0.04 1.49 1.37 3daeA1 ILE 295 HG13 0.01 -0.19 0.06 -0.04 1.21 1.04 3daeA1 ILE 295 HG23 0.03 0.05 -0.19 -0.04 0.93 0.78 3daeA1 ILE 295 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.66 3daeA1 SER 296 H 0.04 0.04 0.14 -0.55 8.46 8.14 3daeA1 SER 296 HA 0.07 0.23 0.77 -0.75 4.49 4.80 3daeA1 SER 296 HB2 0.09 -0.10 0.14 -0.04 3.95 4.04 3daeA1 SER 296 HB3 0.07 0.18 0.08 -0.04 3.93 4.22 3daeA1 ILE 297 H 0.08 0.18 0.12 -0.55 8.25 8.08 3daeA1 ILE 297 HA -0.06 0.12 0.37 -0.75 4.18 3.86 3daeA1 ILE 297 HB 0.06 -0.03 0.12 -0.04 1.89 2.00 3daeA1 ILE 297 HG12 0.09 -0.03 0.04 -0.04 1.49 1.55 3daeA1 ILE 297 HG13 -0.16 0.05 -0.04 -0.04 1.21 1.02 3daeA1 ILE 297 HG23 -0.07 0.02 -0.17 -0.04 0.93 0.68 3daeA1 ILE 297 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 3daeA1 HIS 298 H 0.14 0.08 -0.09 -0.55 8.41 7.99 3daeA1 HIS 298 HA -0.03 0.15 0.41 -0.75 4.63 4.41 3daeA1 HIS 298 HB2 0.00 0.07 0.07 -0.04 3.26 3.37 3daeA1 HIS 298 HB3 0.01 -0.07 0.09 -0.04 3.20 3.18 3daeA1 HIS 298 HD2 0.01 0.04 -0.04 -0.04 6.97 6.94 3daeA1 HIS 298 HE1 0.01 0.01 -0.08 -0.04 7.75 7.65 3daeA1 GLU 299 H -0.02 0.00 -0.34 -0.55 8.60 7.70 3daeA1 GLU 299 HA -0.32 0.09 0.24 -0.75 4.29 3.55 3daeA1 GLU 299 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 3daeA1 GLU 299 HB3 -0.05 0.05 -0.01 -0.04 1.99 1.95 3daeA1 GLU 299 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 3daeA1 GLU 299 HG3 0.08 -0.10 0.03 -0.04 2.34 2.31 3daeA1 ILE 300 H -0.12 0.39 -0.42 -0.55 8.25 7.55 3daeA1 ILE 300 HA -0.11 0.00 0.49 -0.75 4.18 3.82 3daeA1 ILE 300 HB -0.25 0.22 0.15 -0.04 1.89 1.97 3daeA1 ILE 300 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.34 3daeA1 ILE 300 HG13 -0.05 0.10 -0.11 -0.04 1.21 1.11 3daeA1 ILE 300 HG23 -0.69 -0.02 -0.22 -0.04 0.93 -0.04 3daeA1 ILE 300 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.65 3daeA1 MET 301 H -0.25 0.44 -0.12 -0.55 8.47 7.99 3daeA1 MET 301 HA -0.37 0.03 0.25 -0.75 4.52 3.68 3daeA1 MET 301 HB2 -0.03 0.06 0.03 -0.04 2.15 2.17 3daeA1 MET 301 HB3 0.10 0.01 0.11 -0.04 2.03 2.22 3daeA1 MET 301 HG2 -0.31 -0.08 0.04 -0.04 2.63 2.25 3daeA1 MET 301 HG3 -0.07 -0.02 0.03 -0.04 2.56 2.46 3daeA1 MET 301 HE3 0.25 0.02 0.01 -0.04 2.10 2.34 3daeA1 GLN 302 H -0.10 0.17 -1.22 -0.55 8.47 6.78 3daeA1 GLN 302 HA 0.04 0.17 0.78 -0.75 4.36 4.60 3daeA1 GLN 302 HB2 -0.16 0.06 -0.04 -0.04 2.15 1.97 3daeA1 GLN 302 HB3 -0.04 -0.08 0.10 -0.04 2.02 1.96 3daeA1 GLN 302 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.29 3daeA1 GLN 302 HG3 -0.05 0.06 -0.37 -0.04 2.39 2.00 3daeA1 GLN 302 HE21 0.29 -0.07 -0.09 -0.04 6.97 7.06 3daeA1 GLN 302 HE22 0.05 0.04 -0.09 -0.04 7.69 7.64 3daeA1 ASP 303 H 0.07 0.58 -0.07 -0.55 8.40 8.43 3daeA1 ASP 303 HA 0.09 0.06 0.69 -0.75 4.63 4.72 3daeA1 ASP 303 HB2 0.08 0.13 0.24 -0.04 2.71 3.13 3daeA1 ASP 303 HB3 0.29 0.01 0.16 -0.04 2.70 3.12 3daeA1 ASP 304 H 0.13 0.15 0.17 -0.55 8.40 8.30 3daeA1 ASP 304 HA 0.10 0.17 0.32 -0.75 4.63 4.46 3daeA1 ASP 304 HB2 0.12 -0.07 0.15 -0.04 2.71 2.87 3daeA1 ASP 304 HB3 0.08 0.01 0.01 -0.04 2.70 2.77 3daeA1 TRP 305 H 0.34 0.08 -0.03 -0.55 7.97 7.81 3daeA1 TRP 305 HA 0.03 0.06 0.38 -0.75 4.62 4.33 3daeA1 TRP 305 HB2 0.03 -0.09 0.06 -0.04 3.23 3.18 3daeA1 TRP 305 HB3 0.07 0.08 -0.01 -0.04 3.23 3.33 3daeA1 TRP 305 HD1 0.00 -0.06 -0.03 -0.04 7.22 7.10 3daeA1 TRP 305 HE1 -0.02 -0.05 -0.04 -0.04 10.20 10.05 3daeA1 TRP 305 HE3 0.19 0.02 -0.36 -0.04 7.59 7.39 3daeA1 TRP 305 HZ2 -0.05 -0.03 -0.03 -0.04 7.44 7.29 3daeA1 TRP 305 HZ3 0.17 0.04 -0.11 -0.04 7.13 7.19 3daeA1 TRP 305 HH2 -0.14 0.02 -0.13 -0.04 7.19 6.90 3daeA1 PHE 306 H 0.54 0.01 -0.43 -0.55 8.34 7.91 3daeA1 PHE 306 HA -0.01 0.07 0.41 -0.75 4.62 4.33 3daeA1 PHE 306 HB2 0.47 -0.10 0.00 -0.04 3.15 3.47 3daeA1 PHE 306 HB3 0.19 0.12 0.04 -0.04 3.06 3.37 3daeA1 PHE 306 HD2 0.30 0.02 -0.19 -0.04 7.28 7.37 3daeA1 PHE 306 HE2 -0.11 -0.00 -0.11 -0.04 7.38 7.12 3daeA1 PHE 306 HZ -0.09 0.04 -0.03 -0.04 7.32 7.20 3daeA1 LYS 307 H 0.15 0.33 -0.30 -0.55 8.42 8.04 3daeA1 LYS 307 HA -0.08 0.08 0.34 -0.75 4.32 3.90 3daeA1 LYS 307 HB2 0.05 0.08 0.08 -0.04 1.87 2.03 3daeA1 LYS 307 HB3 -0.00 -0.12 -0.11 -0.04 1.79 1.52 3daeA1 LYS 307 HG2 0.09 0.01 0.02 -0.04 1.46 1.54 3daeA1 LYS 307 HG3 0.18 0.11 -0.10 -0.04 1.46 1.61 3daeA1 LYS 307 HD2 0.07 -0.05 -0.19 -0.04 1.69 1.48 3daeA1 LYS 307 HD3 0.04 -0.09 -0.05 -0.04 1.68 1.53 3daeA1 LYS 307 HE2 0.06 0.02 0.04 -0.04 2.99 3.06 3daeA1 LYS 307 HE3 0.07 -0.01 0.09 -0.04 2.99 3.10 3daeA1 VAL 308 H -0.16 0.24 -0.30 -0.55 8.24 7.47 3daeA1 VAL 308 HA -0.12 -0.09 0.35 -0.75 4.13 3.51 3daeA1 VAL 308 HB -0.39 0.15 0.04 -0.04 2.12 1.88 3daeA1 VAL 308 HG13 -0.18 -0.03 -0.13 -0.04 0.97 0.59 3daeA1 VAL 308 HG23 -0.13 0.03 0.06 -0.04 0.95 0.87 3daeA1 ASP 309 H -0.11 0.06 0.20 -0.55 8.40 8.00 3daeA1 ASP 309 HA -0.10 -0.04 0.26 -0.75 4.63 4.00 3daeA1 ASP 309 HB2 -0.18 0.15 -0.42 -0.04 2.71 2.22 3daeA1 ASP 309 HB3 -0.12 -0.02 0.12 -0.04 2.70 2.63 3daeA1 LEU 310 H -0.15 0.39 -0.25 -0.55 8.37 7.82 3daeA1 LEU 310 HA -0.22 0.09 0.48 -0.75 4.35 3.95 3daeA1 LEU 310 HB2 -0.33 0.12 0.04 -0.04 1.64 1.43 3daeA1 LEU 310 HB3 -0.13 0.01 0.18 -0.04 1.64 1.66 3daeA1 LEU 310 HG -0.10 0.05 -0.29 -0.04 1.64 1.27 3daeA1 LEU 310 HD13 -0.25 0.00 -0.04 -0.04 0.93 0.60 3daeA1 LEU 310 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3daeA1 PRO 311 HA 0.02 -0.01 0.31 -0.51 4.44 4.25 3daeA1 PRO 311 HB2 -0.04 -0.07 -0.01 -0.04 2.28 2.11 3daeA1 PRO 311 HB3 0.30 -0.05 0.09 -0.04 2.02 2.31 3daeA1 PRO 311 HG2 0.11 0.03 0.08 -0.04 2.03 2.21 3daeA1 PRO 311 HG3 0.04 0.04 0.10 -0.04 2.03 2.17 3daeA1 PRO 311 HD2 -0.15 0.07 0.21 -0.04 3.68 3.77 3daeA1 PRO 311 HD3 -0.11 0.62 0.49 -0.04 3.65 4.60 3daeA1 GLU 312 H 0.07 0.10 0.15 -0.55 8.60 8.37 3daeA1 GLU 312 HA 0.01 0.18 0.44 -0.75 4.29 4.16 3daeA1 GLU 312 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 3daeA1 GLU 312 HB3 0.06 -0.05 0.15 -0.04 1.99 2.11 3daeA1 GLU 312 HG2 0.03 -0.00 -0.10 -0.04 2.34 2.23 3daeA1 GLU 312 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 3daeA1 TYR 313 H 0.30 0.07 -0.05 -0.55 8.29 8.06 3daeA1 TYR 313 HA -0.02 0.05 0.19 -0.75 4.56 4.03 3daeA1 TYR 313 HB2 -0.05 0.05 0.08 -0.04 3.06 3.10 3daeA1 TYR 313 HB3 -0.03 -0.04 0.10 -0.04 2.98 2.97 3daeA1 TYR 313 HD2 -0.04 -0.07 -0.07 -0.04 7.15 6.92 3daeA1 TYR 313 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 3daeA1 LEU 314 H -0.38 0.14 -0.82 -0.55 8.37 6.76 3daeA1 LEU 314 HA -0.38 0.07 0.47 -0.75 4.35 3.75 3daeA1 LEU 314 HB2 -0.30 0.16 -0.07 -0.04 1.64 1.39 3daeA1 LEU 314 HB3 -0.19 0.02 0.10 -0.04 1.64 1.53 3daeA1 LEU 314 HG -1.37 -0.13 -0.09 -0.04 1.64 0.01 3daeA1 LEU 314 HD13 -0.22 0.04 -0.14 -0.04 0.93 0.58 3daeA1 LEU 314 HD23 -0.33 0.00 -0.05 -0.04 0.89 0.47 3daeA1 LEU 315 H -0.06 0.51 -0.47 -0.55 8.37 7.81 3daeA1 LEU 315 HA 0.02 0.16 0.66 -0.75 4.35 4.44 3daeA1 LEU 315 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 3daeA1 LEU 315 HB3 0.02 -0.08 0.06 -0.04 1.64 1.60 3daeA1 LEU 315 HG -0.02 0.19 -0.05 -0.04 1.64 1.71 3daeA1 LEU 315 HD13 0.01 -0.04 0.01 -0.04 0.93 0.86 3daeA1 LEU 315 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79