============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 4 0.900 38.559 -1.556 -6.304 -99.200 -91.000 PHE 17 1.000 34.718 1.027 8.612 -99.200 -91.000 PHE 58 1.000 4.215 -8.778 25.473 -99.200 -91.000 PHE 59 1.000 0.389 -10.086 17.648 -99.200 -91.000 TRP 69 1.040 2.737 -19.459 40.022 -99.200 -91.000 TRP6 69 1.020 0.790 -20.745 39.682 -99.200 -91.000 TRP 75 1.040 11.372 -22.804 29.279 -99.200 -91.000 TRP6 75 1.020 13.218 -22.944 30.765 -99.200 -91.000 PHE 80 1.000 14.994 -14.700 18.217 -99.200 -91.000 HIS 91 0.900 -3.823 -1.675 26.926 -99.200 -91.000 PHE 92 1.000 -3.967 -7.882 30.815 -99.200 -91.000 PHE 99 1.000 0.804 -8.331 29.362 -99.200 -91.000 HIS 100 0.900 6.895 -6.838 34.790 -99.200 -91.000 TRP 111 1.040 1.089 -13.030 34.666 -99.200 -91.000 TRP6 111 1.020 0.563 -12.142 32.557 -99.200 -91.000 TRP 112 1.040 7.344 -10.953 37.518 -99.200 -91.000 TRP6 112 1.020 6.945 -11.213 39.837 -99.200 -91.000 TYR 129 0.840 14.777 -8.971 24.683 -99.200 -91.000 PHE 130 1.000 19.928 -1.916 23.344 -99.200 -91.000 HIS 133 0.900 22.518 -6.412 30.135 -99.200 -91.000 HIS 134 0.900 28.167 -4.823 31.551 -99.200 -91.000 HIS 135 0.900 30.003 -1.162 31.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3da0B1 ASN 34 HA 0.01 -0.03 0.14 -0.75 4.76 4.13 3da0B1 ASN 34 HB2 0.00 -0.02 0.06 -0.04 2.88 2.89 3da0B1 ASN 34 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.75 3da0B1 ASN 34 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 3da0B1 ASN 34 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 3da0B1 VAL 35 H -0.02 0.25 0.12 -0.55 8.24 8.04 3da0B1 VAL 35 HA -0.09 0.13 0.88 -0.75 4.13 4.29 3da0B1 VAL 35 HB -0.14 -0.01 0.04 -0.04 2.12 1.97 3da0B1 VAL 35 HG13 -0.30 -0.02 -0.17 -0.04 0.97 0.44 3da0B1 VAL 35 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.72 3da0B1 VAL 36 H -0.12 0.13 0.13 -0.55 8.24 7.83 3da0B1 VAL 36 HA -0.05 0.11 0.75 -0.75 4.13 4.18 3da0B1 VAL 36 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 3da0B1 VAL 36 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 3da0B1 VAL 36 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.85 3da0B1 HIS 37 H 0.11 0.20 0.17 -0.55 8.41 8.34 3da0B1 HIS 37 HA 0.01 0.17 0.87 -0.75 4.63 4.93 3da0B1 HIS 37 HB2 0.01 0.26 0.11 -0.04 3.26 3.60 3da0B1 HIS 37 HB3 0.01 -0.14 0.12 -0.04 3.20 3.15 3da0B1 HIS 37 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 3da0B1 HIS 37 HE1 0.00 0.01 0.04 -0.04 7.75 7.76 3da0B1 LYS 38 H 0.11 0.12 0.15 -0.55 8.42 8.25 3da0B1 LYS 38 HA 0.05 0.15 0.47 -0.75 4.32 4.23 3da0B1 LYS 38 HB2 0.05 -0.02 0.13 -0.04 1.87 1.98 3da0B1 LYS 38 HB3 0.03 -0.00 0.18 -0.04 1.79 1.96 3da0B1 LYS 38 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 3da0B1 LYS 38 HG3 0.03 0.01 -0.00 -0.04 1.46 1.46 3da0B1 LYS 38 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 3da0B1 LYS 38 HD3 0.02 -0.01 0.03 -0.04 1.68 1.69 3da0B1 LYS 38 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 3da0B1 LYS 38 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 3da0B1 THR 39 H 0.10 0.16 -0.41 -0.55 8.28 7.58 3da0B1 THR 39 HA 0.02 0.15 0.70 -0.75 4.39 4.51 3da0B1 THR 39 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 3da0B1 THR 39 HG23 0.01 -0.01 -0.19 -0.04 1.22 1.00 3da0B1 GLY 40 H 0.01 0.06 0.07 -0.55 8.43 8.02 3da0B1 GLY 40 HA2 0.00 -0.05 0.37 -0.51 4.01 3.83 3da0B1 GLY 40 HA3 0.00 0.15 0.36 -0.51 4.01 4.01 3da0B1 ASP 41 H 0.01 0.08 0.14 -0.55 8.40 8.09 3da0B1 ASP 41 HA 0.02 0.10 0.68 -0.75 4.63 4.67 3da0B1 ASP 41 HB2 0.01 -0.02 0.17 -0.04 2.71 2.83 3da0B1 ASP 41 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 3da0B1 GLU 42 H 0.03 0.29 0.24 -0.55 8.60 8.61 3da0B1 GLU 42 HA 0.03 0.14 0.91 -0.75 4.29 4.62 3da0B1 GLU 42 HB2 0.05 0.01 -0.05 -0.04 2.09 2.06 3da0B1 GLU 42 HB3 0.05 0.05 -0.06 -0.04 1.99 2.00 3da0B1 GLU 42 HG2 0.08 0.05 -0.15 -0.04 2.34 2.27 3da0B1 GLU 42 HG3 0.07 0.03 -0.66 -0.04 2.34 1.73 3da0B1 THR 43 H 0.03 0.22 0.17 -0.55 8.28 8.15 3da0B1 THR 43 HA 0.02 0.15 0.85 -0.75 4.39 4.66 3da0B1 THR 43 HB 0.02 0.00 0.08 -0.04 4.32 4.38 3da0B1 THR 43 HG23 0.01 0.00 -0.18 -0.04 1.22 1.02 3da0B1 ILE 44 H 0.02 0.23 0.10 -0.55 8.25 8.05 3da0B1 ILE 44 HA 0.01 0.15 0.78 -0.75 4.18 4.37 3da0B1 ILE 44 HB 0.04 -0.02 0.11 -0.04 1.89 1.98 3da0B1 ILE 44 HG12 0.02 0.06 -0.27 -0.04 1.49 1.26 3da0B1 ILE 44 HG13 0.03 -0.08 -0.50 -0.04 1.21 0.62 3da0B1 ILE 44 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 3da0B1 ILE 44 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 3da0B1 ALA 45 H 0.01 0.16 0.15 -0.55 8.40 8.16 3da0B1 ALA 45 HA 0.01 0.11 0.65 -0.75 4.34 4.36 3da0B1 ALA 45 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 3da0B1 GLY 46 H 0.00 0.05 0.10 -0.55 8.43 8.03 3da0B1 GLY 46 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 3da0B1 GLY 46 HA3 -0.01 0.21 0.59 -0.51 4.01 4.29 3da0B1 LYS 47 H -0.01 0.11 0.11 -0.55 8.42 8.07 3da0B1 LYS 47 HA -0.00 0.09 0.60 -0.75 4.32 4.25 3da0B1 LYS 47 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 3da0B1 LYS 47 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.89 3da0B1 LYS 47 HG2 -0.02 0.02 -0.31 -0.04 1.46 1.11 3da0B1 LYS 47 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 3da0B1 LYS 47 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.63 3da0B1 LYS 47 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3da0B1 LYS 47 HE2 -0.01 0.00 -0.10 -0.04 2.99 2.84 3da0B1 LYS 47 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3da0B1 LYS 48 H 0.00 0.23 0.15 -0.55 8.42 8.25 3da0B1 LYS 48 HA -0.14 0.14 0.82 -0.75 4.32 4.39 3da0B1 LYS 48 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 3da0B1 LYS 48 HB3 -0.33 -0.02 -0.10 -0.04 1.79 1.31 3da0B1 LYS 48 HG2 -0.01 0.20 -0.27 -0.04 1.46 1.33 3da0B1 LYS 48 HG3 -0.01 -0.02 -0.13 -0.04 1.46 1.26 3da0B1 LYS 48 HD2 -0.13 -0.04 -0.10 -0.04 1.69 1.38 3da0B1 LYS 48 HD3 -0.07 0.03 -0.48 -0.04 1.68 1.12 3da0B1 LYS 48 HE2 -0.02 0.25 -0.19 -0.04 2.99 2.99 3da0B1 LYS 48 HE3 -0.03 -0.08 -0.10 -0.04 2.99 2.74 3da0B1 THR 49 H -0.18 0.23 0.07 -0.55 8.28 7.84 3da0B1 THR 49 HA 0.01 0.17 0.82 -0.75 4.39 4.64 3da0B1 THR 49 HB -0.07 -0.02 0.10 -0.04 4.32 4.28 3da0B1 THR 49 HG23 -0.00 0.00 -0.21 -0.04 1.22 0.97 3da0B1 PHE 50 H 0.26 0.24 0.05 -0.55 8.34 8.34 3da0B1 PHE 50 HA -0.01 0.07 0.73 -0.75 4.62 4.65 3da0B1 PHE 50 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 3da0B1 PHE 50 HB3 -0.01 0.01 -0.11 -0.04 3.06 2.91 3da0B1 PHE 50 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.20 3da0B1 PHE 50 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 3da0B1 PHE 50 HZ -0.01 0.01 -0.07 -0.04 7.32 7.22 3da0B1 THR 51 H 0.04 0.15 0.11 -0.55 8.28 8.03 3da0B1 THR 51 HA 0.04 0.13 0.41 -0.75 4.39 4.21 3da0B1 THR 51 HB 0.01 0.01 0.09 -0.04 4.32 4.38 3da0B1 THR 51 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.14 3da0B1 GLY 52 H 0.10 -0.06 -0.25 -0.55 8.43 7.67 3da0B1 GLY 52 HA2 0.03 0.19 0.74 -0.51 4.01 4.46 3da0B1 GLY 52 HA3 0.04 -0.06 0.34 -0.51 4.01 3.82 3da0B1 ASN 53 H 0.02 0.08 0.12 -0.55 8.53 8.21 3da0B1 ASN 53 HA -0.00 0.17 0.62 -0.75 4.76 4.79 3da0B1 ASN 53 HB2 0.00 -0.04 0.08 -0.04 2.88 2.88 3da0B1 ASN 53 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.76 3da0B1 ASN 53 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 3da0B1 ASN 53 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 3da0B1 VAL 54 H -0.05 0.27 0.18 -0.55 8.24 8.09 3da0B1 VAL 54 HA -0.12 0.15 0.82 -0.75 4.13 4.23 3da0B1 VAL 54 HB -0.17 -0.00 0.03 -0.04 2.12 1.93 3da0B1 VAL 54 HG13 -0.31 -0.01 -0.15 -0.04 0.97 0.46 3da0B1 VAL 54 HG23 -0.42 0.02 -0.23 -0.04 0.95 0.28 3da0B1 GLU 55 H -0.08 0.26 0.13 -0.55 8.60 8.36 3da0B1 GLU 55 HA -0.05 0.17 0.78 -0.75 4.29 4.44 3da0B1 GLU 55 HB2 -0.03 0.02 -0.10 -0.04 2.09 1.94 3da0B1 GLU 55 HB3 -0.03 -0.02 0.03 -0.04 1.99 1.92 3da0B1 GLU 55 HG2 -0.03 -0.05 -0.31 -0.04 2.34 1.91 3da0B1 GLU 55 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.31 3da0B1 VAL 56 H -0.04 0.30 0.08 -0.55 8.24 8.03 3da0B1 VAL 56 HA -0.04 0.11 0.74 -0.75 4.13 4.18 3da0B1 VAL 56 HB -0.04 0.02 0.01 -0.04 2.12 2.07 3da0B1 VAL 56 HG13 -0.03 0.02 -0.41 -0.04 0.97 0.52 3da0B1 VAL 56 HG23 -0.08 0.00 -0.19 -0.04 0.95 0.65 3da0B1 ASN 57 H -0.02 0.09 0.05 -0.55 8.53 8.11 3da0B1 ASN 57 HA -0.02 0.22 0.78 -0.75 4.76 5.00 3da0B1 ASN 57 HB2 -0.01 -0.03 0.05 -0.04 2.88 2.85 3da0B1 ASN 57 HB3 -0.01 0.03 0.04 -0.04 2.79 2.81 3da0B1 ASN 57 HD21 -0.01 -0.00 -0.12 -0.04 7.03 6.86 3da0B1 ASN 57 HD22 -0.01 0.08 -0.06 -0.04 7.74 7.71 3da0B1 GLY 58 H -0.01 -0.04 -0.02 -0.55 8.43 7.82 3da0B1 GLY 58 HA2 -0.01 0.17 0.67 -0.51 4.01 4.34 3da0B1 GLY 58 HA3 -0.01 -0.02 0.37 -0.51 4.01 3.85 3da0B1 SER 59 H -0.01 0.09 0.11 -0.55 8.46 8.11 3da0B1 SER 59 HA -0.01 0.00 0.62 -0.75 4.49 4.35 3da0B1 SER 59 HB2 -0.00 0.00 -0.09 -0.04 3.95 3.82 3da0B1 SER 59 HB3 -0.00 0.00 0.02 -0.04 3.93 3.90 3da0B1 LEU 60 H -0.01 0.27 0.10 -0.55 8.37 8.18 3da0B1 LEU 60 HA -0.01 0.16 0.77 -0.75 4.35 4.51 3da0B1 LEU 60 HB2 -0.02 0.02 -0.01 -0.04 1.64 1.58 3da0B1 LEU 60 HB3 -0.01 -0.00 0.13 -0.04 1.64 1.71 3da0B1 LEU 60 HG -0.01 -0.02 -0.34 -0.04 1.64 1.23 3da0B1 LEU 60 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 3da0B1 LEU 60 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.77 3da0B1 THR 61 H -0.00 0.22 0.02 -0.55 8.28 7.97 3da0B1 THR 61 HA -0.00 0.11 0.80 -0.75 4.39 4.55 3da0B1 THR 61 HB 0.00 -0.00 0.11 -0.04 4.32 4.39 3da0B1 THR 61 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 3da0B1 LEU 62 H -0.00 0.19 0.14 -0.55 8.37 8.15 3da0B1 LEU 62 HA -0.00 0.21 0.85 -0.75 4.35 4.66 3da0B1 LEU 62 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.62 3da0B1 LEU 62 HB3 -0.00 0.00 0.18 -0.04 1.64 1.78 3da0B1 LEU 62 HG -0.00 -0.06 -0.32 -0.04 1.64 1.22 3da0B1 LEU 62 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 3da0B1 LEU 62 HD23 -0.00 0.05 -0.06 -0.04 0.89 0.83 3da0B1 PRO 63 HA -0.00 0.09 0.54 -0.51 4.44 4.56 3da0B1 PRO 63 HB2 -0.02 -0.13 -0.01 -0.04 2.28 2.08 3da0B1 PRO 63 HB3 -0.01 0.09 0.06 -0.04 2.02 2.12 3da0B1 PRO 63 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 3da0B1 PRO 63 HG3 -0.00 0.10 0.09 -0.04 2.03 2.17 3da0B1 PRO 63 HD2 -0.01 0.03 0.27 -0.04 3.68 3.94 3da0B1 PRO 63 HD3 -0.00 0.21 0.23 -0.04 3.65 4.04 3da0B1 VAL 64 H 0.00 0.27 0.26 -0.55 8.24 8.22 3da0B1 VAL 64 HA -0.01 0.36 1.08 -0.75 4.13 4.81 3da0B1 VAL 64 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 3da0B1 VAL 64 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 3da0B1 VAL 64 HG23 0.00 0.06 -0.14 -0.04 0.95 0.83 3da0B1 GLN 65 H 0.01 0.62 0.36 -0.55 8.47 8.91 3da0B1 GLN 65 HA 0.09 0.00 0.77 -0.75 4.36 4.46 3da0B1 GLN 65 HB2 -0.04 0.00 -0.12 -0.04 2.15 1.95 3da0B1 GLN 65 HB3 -0.12 0.00 -0.01 -0.04 2.02 1.85 3da0B1 GLN 65 HG2 0.35 0.10 -0.02 -0.04 2.40 2.79 3da0B1 GLN 65 HG3 0.11 0.00 0.11 -0.04 2.39 2.57 3da0B1 GLN 65 HE21 0.13 -0.02 -0.04 -0.04 6.97 7.00 3da0B1 GLN 65 HE22 0.16 0.02 -0.00 -0.04 7.69 7.83 3da0B1 THR 66 H 0.16 0.22 0.20 -0.55 8.28 8.31 3da0B1 THR 66 HA 0.22 0.38 1.06 -0.75 4.39 5.29 3da0B1 THR 66 HB 0.05 0.05 0.10 -0.04 4.32 4.49 3da0B1 THR 66 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 3da0B1 LEU 67 H -0.08 0.61 0.34 -0.55 8.37 8.69 3da0B1 LEU 67 HA -0.11 0.09 0.72 -0.75 4.35 4.30 3da0B1 LEU 67 HB2 -0.72 0.06 -0.22 -0.04 1.64 0.72 3da0B1 LEU 67 HB3 -0.99 -0.03 -0.03 -0.04 1.64 0.54 3da0B1 LEU 67 HG -0.21 0.02 -0.43 -0.04 1.64 0.98 3da0B1 LEU 67 HD13 -0.09 -0.01 0.07 -0.04 0.93 0.86 3da0B1 LEU 67 HD23 -0.37 -0.02 -0.08 -0.04 0.89 0.38 3da0B1 THR 68 H -0.05 0.20 0.20 -0.55 8.28 8.08 3da0B1 THR 68 HA -0.01 0.34 1.20 -0.75 4.39 5.18 3da0B1 THR 68 HB -0.00 -0.03 0.12 -0.04 4.32 4.37 3da0B1 THR 68 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.05 3da0B1 VAL 69 H 0.03 0.74 0.34 -0.55 8.24 8.81 3da0B1 VAL 69 HA 0.03 0.16 0.89 -0.75 4.13 4.46 3da0B1 VAL 69 HB 0.05 -0.07 0.05 -0.04 2.12 2.11 3da0B1 VAL 69 HG13 0.08 -0.02 -0.39 -0.04 0.97 0.60 3da0B1 VAL 69 HG23 -0.03 0.01 -0.30 -0.04 0.95 0.59 3da0B1 GLU 70 H 0.05 0.22 0.09 -0.55 8.60 8.41 3da0B1 GLU 70 HA 0.06 0.18 0.89 -0.75 4.29 4.67 3da0B1 GLU 70 HB2 0.04 -0.00 0.23 -0.04 2.09 2.32 3da0B1 GLU 70 HB3 0.04 -0.02 0.05 -0.04 1.99 2.03 3da0B1 GLU 70 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 3da0B1 GLU 70 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 3da0B1 ALA 71 H 0.09 0.55 0.13 -0.55 8.40 8.63 3da0B1 ALA 71 HA 0.10 0.23 0.09 -0.75 4.34 4.01 3da0B1 ALA 71 HB3 0.11 0.01 -0.08 -0.04 1.41 1.40 3da0B1 GLY 72 H 0.04 0.14 -0.26 -0.55 8.43 7.81 3da0B1 GLY 72 HA2 0.03 0.07 0.17 -0.51 4.01 3.77 3da0B1 GLY 72 HA3 0.03 0.06 0.62 -0.51 4.01 4.22 3da0B1 ASN 73 H -0.02 0.23 0.10 -0.55 8.53 8.29 3da0B1 ASN 73 HA -0.08 0.14 0.37 -0.75 4.76 4.44 3da0B1 ASN 73 HB2 -0.20 0.07 -0.21 -0.04 2.88 2.50 3da0B1 ASN 73 HB3 -0.24 0.20 0.16 -0.04 2.79 2.88 3da0B1 ASN 73 HD21 0.01 -0.02 0.14 -0.04 7.03 7.12 3da0B1 ASN 73 HD22 -0.09 0.34 0.12 -0.04 7.74 8.07 3da0B1 GLY 74 H -0.02 -0.05 -0.56 -0.55 8.43 7.25 3da0B1 GLY 74 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.70 3da0B1 GLY 74 HA3 -0.04 0.45 0.74 -0.51 4.01 4.65 3da0B1 LEU 75 H -0.04 0.42 -0.28 -0.55 8.37 7.93 3da0B1 LEU 75 HA 0.04 0.14 0.52 -0.75 4.35 4.31 3da0B1 LEU 75 HB2 -0.05 -0.01 -0.06 -0.04 1.64 1.47 3da0B1 LEU 75 HB3 0.05 -0.01 -0.00 -0.04 1.64 1.63 3da0B1 LEU 75 HG 0.21 0.00 -0.35 -0.04 1.64 1.47 3da0B1 LEU 75 HD13 0.07 0.04 -0.04 -0.04 0.93 0.95 3da0B1 LEU 75 HD23 0.22 -0.02 -0.18 -0.04 0.89 0.87 3da0B1 GLN 76 H 0.17 0.69 0.31 -0.55 8.47 9.09 3da0B1 GLN 76 HA 0.12 0.21 1.04 -0.75 4.36 4.97 3da0B1 GLN 76 HB2 0.12 -0.01 -0.12 -0.04 2.15 2.10 3da0B1 GLN 76 HB3 0.24 -0.11 -0.14 -0.04 2.02 1.98 3da0B1 GLN 76 HG2 0.18 0.02 -0.35 -0.04 2.40 2.21 3da0B1 GLN 76 HG3 0.10 0.02 -0.09 -0.04 2.39 2.38 3da0B1 GLN 76 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.85 3da0B1 GLN 76 HE22 0.04 -0.01 -0.12 -0.04 7.69 7.56 3da0B1 LEU 77 H 0.13 0.65 0.37 -0.55 8.37 8.97 3da0B1 LEU 77 HA 0.15 0.30 0.99 -0.75 4.35 5.04 3da0B1 LEU 77 HB2 0.08 -0.07 0.04 -0.04 1.64 1.64 3da0B1 LEU 77 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 3da0B1 LEU 77 HG 0.17 -0.03 -0.16 -0.04 1.64 1.58 3da0B1 LEU 77 HD13 0.14 0.00 -0.15 -0.04 0.93 0.88 3da0B1 LEU 77 HD23 0.41 0.02 -0.31 -0.04 0.89 0.97 3da0B1 GLN 78 H 0.10 0.74 0.32 -0.55 8.47 9.08 3da0B1 GLN 78 HA 0.04 0.18 1.02 -0.75 4.36 4.84 3da0B1 GLN 78 HB2 0.21 -0.03 0.04 -0.04 2.15 2.34 3da0B1 GLN 78 HB3 0.19 -0.03 0.22 -0.04 2.02 2.36 3da0B1 GLN 78 HG2 0.04 0.01 0.02 -0.04 2.40 2.43 3da0B1 GLN 78 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.36 3da0B1 GLN 78 HE21 0.05 -0.02 -0.23 -0.04 6.97 6.73 3da0B1 GLN 78 HE22 0.03 -0.06 -0.09 -0.04 7.69 7.53 3da0B1 LEU 79 H -0.05 0.81 0.37 -0.55 8.37 8.96 3da0B1 LEU 79 HA 0.02 0.28 1.06 -0.75 4.35 4.96 3da0B1 LEU 79 HB2 -0.25 -0.06 0.08 -0.04 1.64 1.36 3da0B1 LEU 79 HB3 0.16 0.04 -0.07 -0.04 1.64 1.73 3da0B1 LEU 79 HG 0.04 -0.02 -0.21 -0.04 1.64 1.40 3da0B1 LEU 79 HD13 -0.09 -0.02 -0.22 -0.04 0.93 0.56 3da0B1 LEU 79 HD23 0.14 0.01 -0.15 -0.04 0.89 0.86 3da0B1 THR 80 H 0.06 0.65 0.37 -0.55 8.28 8.81 3da0B1 THR 80 HA 0.16 0.19 1.04 -0.75 4.39 5.03 3da0B1 THR 80 HB 0.03 -0.01 0.21 -0.04 4.32 4.50 3da0B1 THR 80 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 3da0B1 LYS 81 H 0.13 0.70 0.33 -0.55 8.42 9.02 3da0B1 LYS 81 HA -0.06 0.34 0.95 -0.75 4.32 4.80 3da0B1 LYS 81 HB2 -0.28 0.03 -0.16 -0.04 1.87 1.42 3da0B1 LYS 81 HB3 -0.36 -0.08 0.09 -0.04 1.79 1.40 3da0B1 LYS 81 HG2 -0.20 -0.21 -0.41 -0.04 1.46 0.60 3da0B1 LYS 81 HG3 -0.18 0.08 -0.34 -0.04 1.46 0.98 3da0B1 LYS 81 HD2 -0.26 0.05 -0.25 -0.04 1.69 1.19 3da0B1 LYS 81 HD3 -0.51 0.09 -0.19 -0.04 1.68 1.03 3da0B1 LYS 81 HE2 -1.01 0.06 -0.37 -0.04 2.99 1.63 3da0B1 LYS 81 HE3 -1.17 -0.09 -0.18 -0.04 2.99 1.51 3da0B1 LYS 82 H -0.05 0.85 0.36 -0.55 8.42 9.03 3da0B1 LYS 82 HA -0.02 0.33 1.15 -0.75 4.32 5.02 3da0B1 LYS 82 HB2 -0.01 0.00 0.16 -0.04 1.87 1.98 3da0B1 LYS 82 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 3da0B1 LYS 82 HG2 -0.00 0.03 -0.24 -0.04 1.46 1.21 3da0B1 LYS 82 HG3 -0.01 0.03 -0.14 -0.04 1.46 1.30 3da0B1 LYS 82 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 3da0B1 LYS 82 HD3 0.00 0.03 -0.02 -0.04 1.68 1.64 3da0B1 LYS 82 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 3da0B1 LYS 82 HE3 0.00 0.00 -0.07 -0.04 2.99 2.88 3da0B1 ASN 83 H -0.02 0.78 0.24 -0.55 8.53 8.99 3da0B1 ASN 83 HA -0.01 0.03 0.38 -0.75 4.76 4.41 3da0B1 ASN 83 HB2 -0.00 -0.03 -0.08 -0.04 2.88 2.73 3da0B1 ASN 83 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 3da0B1 ASN 83 HD21 -0.01 0.02 0.05 -0.04 7.03 7.06 3da0B1 ASN 83 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 3da0B1 ASN 84 H -0.06 0.07 -0.40 -0.55 8.53 7.59 3da0B1 ASN 84 HA -0.11 0.02 0.08 -0.75 4.76 3.99 3da0B1 ASN 84 HB2 -0.02 0.14 -0.05 -0.04 2.88 2.90 3da0B1 ASN 84 HB3 -0.04 0.05 0.15 -0.04 2.79 2.91 3da0B1 ASN 84 HD21 -0.02 -0.03 -0.08 -0.04 7.03 6.86 3da0B1 ASN 84 HD22 -0.02 0.06 -0.16 -0.04 7.74 7.58 3da0B1 ASP 85 H -0.04 0.22 -0.44 -0.55 8.40 7.60 3da0B1 ASP 85 HA 0.05 0.06 0.99 -0.75 4.63 4.97 3da0B1 ASP 85 HB2 0.01 0.18 -0.27 -0.04 2.71 2.60 3da0B1 ASP 85 HB3 0.04 -0.00 0.09 -0.04 2.70 2.80 3da0B1 LEU 86 H 0.05 0.39 0.25 -0.55 8.37 8.52 3da0B1 LEU 86 HA 0.02 0.17 0.68 -0.75 4.35 4.47 3da0B1 LEU 86 HB2 0.18 0.01 0.12 -0.04 1.64 1.90 3da0B1 LEU 86 HB3 0.02 -0.06 0.22 -0.04 1.64 1.79 3da0B1 LEU 86 HG -0.09 0.01 -0.30 -0.04 1.64 1.22 3da0B1 LEU 86 HD13 -0.28 0.03 -0.04 -0.04 0.93 0.60 3da0B1 LEU 86 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3da0B1 VAL 87 H -0.37 0.70 0.49 -0.55 8.24 8.51 3da0B1 VAL 87 HA -0.16 0.32 1.15 -0.75 4.13 4.69 3da0B1 VAL 87 HB -1.43 -0.04 0.11 -0.04 2.12 0.72 3da0B1 VAL 87 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.63 3da0B1 VAL 87 HG23 -0.22 0.04 -0.23 -0.04 0.95 0.49 3da0B1 ILE 88 H -0.08 0.58 0.40 -0.55 8.25 8.61 3da0B1 ILE 88 HA -0.11 0.27 1.06 -0.75 4.18 4.64 3da0B1 ILE 88 HB -0.04 -0.04 0.14 -0.04 1.89 1.91 3da0B1 ILE 88 HG12 -0.10 0.04 -0.00 -0.04 1.49 1.39 3da0B1 ILE 88 HG13 -0.08 -0.04 -0.20 -0.04 1.21 0.85 3da0B1 ILE 88 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 3da0B1 ILE 88 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 3da0B1 VAL 89 H -0.10 0.89 0.40 -0.55 8.24 8.88 3da0B1 VAL 89 HA -0.07 0.17 0.86 -0.75 4.13 4.34 3da0B1 VAL 89 HB -0.22 -0.03 0.11 -0.04 2.12 1.94 3da0B1 VAL 89 HG13 -0.36 -0.01 -0.26 -0.04 0.97 0.29 3da0B1 VAL 89 HG23 0.15 -0.00 -0.18 -0.04 0.95 0.88 3da0B1 ARG 90 H -0.09 0.69 0.38 -0.55 8.46 8.89 3da0B1 ARG 90 HA -0.25 0.20 0.93 -0.75 4.34 4.47 3da0B1 ARG 90 HB2 0.13 -0.02 0.23 -0.04 1.90 2.20 3da0B1 ARG 90 HB3 -0.05 0.00 0.05 -0.04 1.80 1.76 3da0B1 ARG 90 HG2 -0.03 -0.02 -0.06 -0.04 1.67 1.52 3da0B1 ARG 90 HG3 -0.02 0.02 -0.22 -0.04 1.67 1.41 3da0B1 ARG 90 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 3da0B1 ARG 90 HD3 0.11 -0.00 -0.04 -0.04 3.22 3.25 3da0B1 PHE 91 H -0.26 0.57 0.27 -0.55 8.34 8.36 3da0B1 PHE 91 HA 0.01 0.16 0.80 -0.75 4.62 4.84 3da0B1 PHE 91 HB2 -0.03 -0.20 -0.23 -0.04 3.15 2.65 3da0B1 PHE 91 HB3 0.11 0.07 -0.25 -0.04 3.06 2.95 3da0B1 PHE 91 HD2 0.05 0.05 -0.20 -0.04 7.28 7.15 3da0B1 PHE 91 HE2 0.02 0.09 -0.40 -0.04 7.38 7.06 3da0B1 PHE 91 HZ 0.07 -0.01 -0.27 -0.04 7.32 7.07 3da0B1 PHE 92 H 0.27 0.66 0.42 -0.55 8.34 9.14 3da0B1 PHE 92 HA 0.14 0.24 0.84 -0.75 4.62 5.08 3da0B1 PHE 92 HB2 0.08 -0.05 -0.02 -0.04 3.15 3.12 3da0B1 PHE 92 HB3 0.07 -0.14 0.20 -0.04 3.06 3.16 3da0B1 PHE 92 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.22 3da0B1 PHE 92 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.31 3da0B1 PHE 92 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 3da0B1 GLY 93 H 0.28 0.07 0.21 -0.55 8.43 8.44 3da0B1 GLY 93 HA2 0.10 -0.01 0.38 -0.51 4.01 3.98 3da0B1 GLY 93 HA3 0.11 0.27 0.81 -0.51 4.01 4.68 3da0B1 SER 94 H 0.02 0.49 0.17 -0.55 8.46 8.60 3da0B1 SER 94 HA 0.03 0.17 0.60 -0.75 4.49 4.53 3da0B1 SER 94 HB2 -0.01 -0.01 -0.10 -0.04 3.95 3.79 3da0B1 SER 94 HB3 -0.01 -0.05 -0.47 -0.04 3.93 3.35 3da0B1 VAL 95 H -0.07 0.46 0.22 -0.55 8.24 8.31 3da0B1 VAL 95 HA -0.21 0.44 0.50 -0.75 4.13 4.11 3da0B1 VAL 95 HB -0.35 -0.01 0.01 -0.04 2.12 1.73 3da0B1 VAL 95 HG13 -1.01 -0.00 -0.12 -0.04 0.97 -0.20 3da0B1 VAL 95 HG23 -0.26 -0.02 -0.17 -0.04 0.95 0.47 3da0B1 SER 96 H -0.25 0.49 0.30 -0.55 8.46 8.45 3da0B1 SER 96 HA -0.22 0.10 0.33 -0.75 4.49 3.95 3da0B1 SER 96 HB2 -0.12 0.06 -0.19 -0.04 3.95 3.66 3da0B1 SER 96 HB3 -0.12 -0.03 -0.37 -0.04 3.93 3.37 3da0B1 ASN 97 H -0.17 0.65 -0.13 -0.55 8.53 8.33 3da0B1 ASN 97 HA -0.14 0.06 0.34 -0.75 4.76 4.27 3da0B1 ASN 97 HB2 -0.08 -0.04 -0.23 -0.04 2.88 2.49 3da0B1 ASN 97 HB3 -0.07 0.08 0.05 -0.04 2.79 2.82 3da0B1 ASN 97 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 3da0B1 ASN 97 HD22 -0.01 0.00 0.02 -0.04 7.74 7.72 3da0B1 ILE 98 H -0.32 0.38 0.15 -0.55 8.25 7.91 3da0B1 ILE 98 HA -0.15 0.12 0.72 -0.75 4.18 4.12 3da0B1 ILE 98 HB -0.41 0.12 -0.19 -0.04 1.89 1.37 3da0B1 ILE 98 HG12 -0.58 -0.09 -0.11 -0.04 1.49 0.67 3da0B1 ILE 98 HG13 -0.31 0.16 -0.12 -0.04 1.21 0.90 3da0B1 ILE 98 HG23 -1.31 -0.03 -0.19 -0.04 0.93 -0.63 3da0B1 ILE 98 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.92 3da0B1 GLN 99 H -0.82 0.19 0.11 -0.55 8.47 7.41 3da0B1 GLN 99 HA -0.43 0.10 1.02 -0.75 4.36 4.29 3da0B1 GLN 99 HB2 -2.42 0.03 -0.02 -0.04 2.15 -0.30 3da0B1 GLN 99 HB3 -0.77 0.04 0.06 -0.04 2.02 1.31 3da0B1 GLN 99 HG2 -0.64 -0.00 -0.10 -0.04 2.40 1.62 3da0B1 GLN 99 HG3 -1.68 -0.02 -0.12 -0.04 2.39 0.53 3da0B1 GLN 99 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.84 3da0B1 GLN 99 HE22 -0.29 -0.01 -0.07 -0.04 7.69 7.28 3da0B1 LYS 100 H -0.18 0.04 0.02 -0.55 8.42 7.74 3da0B1 LYS 100 HA -0.15 0.15 0.33 -0.75 4.32 3.89 3da0B1 LYS 100 HB2 -0.04 0.05 0.04 -0.04 1.87 1.88 3da0B1 LYS 100 HB3 -0.00 0.07 0.07 -0.04 1.79 1.89 3da0B1 LYS 100 HG2 -0.12 -0.11 0.09 -0.04 1.46 1.28 3da0B1 LYS 100 HG3 -0.07 0.03 -0.15 -0.04 1.46 1.23 3da0B1 LYS 100 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 3da0B1 LYS 100 HD3 0.17 0.05 -0.03 -0.04 1.68 1.83 3da0B1 LYS 100 HE2 0.03 0.03 0.07 -0.04 2.99 3.09 3da0B1 LYS 100 HE3 -0.01 -0.06 0.06 -0.04 2.99 2.94 3da0B1 GLY 101 H -1.25 0.81 0.37 -0.55 8.43 7.81 3da0B1 GLY 101 HA2 -1.75 -0.02 0.31 -0.51 4.01 2.04 3da0B1 GLY 101 HA3 -0.62 0.05 0.45 -0.51 4.01 3.38 3da0B1 TRP 102 H -0.07 0.43 -0.29 -0.55 7.97 7.49 3da0B1 TRP 102 HA -0.12 0.06 0.69 -0.75 4.62 4.50 3da0B1 TRP 102 HB2 -0.10 0.10 0.14 -0.04 3.23 3.33 3da0B1 TRP 102 HB3 -0.08 0.18 0.01 -0.04 3.23 3.29 3da0B1 TRP 102 HD1 -0.10 0.02 -0.31 -0.04 7.22 6.79 3da0B1 TRP 102 HE1 -0.04 -0.01 -0.05 -0.04 10.20 10.07 3da0B1 TRP 102 HE3 -0.09 0.06 0.08 -0.04 7.59 7.60 3da0B1 TRP 102 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.34 3da0B1 TRP 102 HZ3 -0.07 0.06 -0.02 -0.04 7.13 7.07 3da0B1 TRP 102 HH2 -0.04 -0.00 -0.03 -0.04 7.19 7.08 3da0B1 ASN 103 H 0.02 0.11 0.19 -0.55 8.53 8.30 3da0B1 ASN 103 HA 0.00 0.14 0.75 -0.75 4.76 4.90 3da0B1 ASN 103 HB2 -0.01 -0.05 0.13 -0.04 2.88 2.92 3da0B1 ASN 103 HB3 -0.00 0.12 0.05 -0.04 2.79 2.93 3da0B1 ASN 103 HD21 -0.07 -0.04 -0.04 -0.04 7.03 6.85 3da0B1 ASN 103 HD22 0.03 0.03 -0.00 -0.04 7.74 7.76 3da0B1 MET 104 H 0.02 0.65 0.40 -0.55 8.47 8.99 3da0B1 MET 104 HA 0.06 0.05 0.59 -0.75 4.52 4.46 3da0B1 MET 104 HB2 0.06 0.09 0.08 -0.04 2.15 2.34 3da0B1 MET 104 HB3 0.03 -0.08 -0.13 -0.04 2.03 1.82 3da0B1 MET 104 HG2 0.10 0.01 -0.13 -0.04 2.63 2.57 3da0B1 MET 104 HG3 0.12 0.05 -0.17 -0.04 2.56 2.52 3da0B1 MET 104 HE3 -0.15 0.03 -0.17 -0.04 2.10 1.76 3da0B1 SER 105 H 0.03 0.04 0.16 -0.55 8.46 8.14 3da0B1 SER 105 HA 0.07 0.17 0.23 -0.75 4.49 4.21 3da0B1 SER 105 HB2 0.01 0.01 0.23 -0.04 3.95 4.17 3da0B1 SER 105 HB3 0.02 0.06 0.14 -0.04 3.93 4.11 3da0B1 GLY 106 H 0.11 0.46 -0.44 -0.55 8.43 8.01 3da0B1 GLY 106 HA2 0.08 0.11 0.76 -0.51 4.01 4.44 3da0B1 GLY 106 HA3 0.09 -0.09 -0.20 -0.51 4.01 3.30 3da0B1 THR 107 H 0.11 0.58 0.19 -0.55 8.28 8.61 3da0B1 THR 107 HA 0.16 0.05 0.60 -0.75 4.39 4.45 3da0B1 THR 107 HB 0.09 -0.05 0.09 -0.04 4.32 4.42 3da0B1 THR 107 HG23 0.09 0.05 -0.06 -0.04 1.22 1.24 3da0B1 TRP 108 H 0.34 0.07 0.13 -0.55 7.97 7.96 3da0B1 TRP 108 HA 0.04 0.15 0.39 -0.75 4.62 4.44 3da0B1 TRP 108 HB2 0.03 -0.07 -0.01 -0.04 3.23 3.14 3da0B1 TRP 108 HB3 0.04 0.08 -0.11 -0.04 3.23 3.20 3da0B1 TRP 108 HD1 0.02 0.07 -0.25 -0.04 7.22 7.03 3da0B1 TRP 108 HE1 0.01 0.05 -0.03 -0.04 10.20 10.19 3da0B1 TRP 108 HE3 0.03 0.23 0.00 -0.04 7.59 7.81 3da0B1 TRP 108 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 3da0B1 TRP 108 HZ3 0.02 0.06 -0.03 -0.04 7.13 7.13 3da0B1 TRP 108 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 3da0B1 VAL 109 H 0.12 0.73 0.25 -0.55 8.24 8.79 3da0B1 VAL 109 HA 0.09 -0.05 0.42 -0.75 4.13 3.83 3da0B1 VAL 109 HB 0.10 0.02 0.03 -0.04 2.12 2.23 3da0B1 VAL 109 HG13 0.15 0.04 -0.25 -0.04 0.97 0.87 3da0B1 VAL 109 HG23 0.06 0.01 -0.06 -0.04 0.95 0.91 3da0B1 ASP 110 H 0.07 0.06 0.09 -0.55 8.40 8.07 3da0B1 ASP 110 HA 0.14 0.07 0.42 -0.75 4.63 4.51 3da0B1 ASP 110 HB2 0.15 -0.04 0.01 -0.04 2.71 2.78 3da0B1 ASP 110 HB3 0.17 -0.02 -0.05 -0.04 2.70 2.76 3da0B1 ARG 111 H 0.14 0.08 0.13 -0.55 8.46 8.26 3da0B1 ARG 111 HA 0.15 0.15 0.09 -0.75 4.34 3.97 3da0B1 ARG 111 HB2 0.10 -0.00 0.13 -0.04 1.90 2.08 3da0B1 ARG 111 HB3 0.09 -0.02 0.11 -0.04 1.80 1.95 3da0B1 ARG 111 HG2 0.08 0.02 -0.13 -0.04 1.67 1.61 3da0B1 ARG 111 HG3 0.09 0.06 0.02 -0.04 1.67 1.80 3da0B1 ARG 111 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 3da0B1 ARG 111 HD3 0.06 0.01 -0.03 -0.04 3.22 3.21 3da0B1 PRO 112 HA 0.04 0.12 0.23 -0.51 4.44 4.32 3da0B1 PRO 112 HB2 -0.02 -0.00 -0.15 -0.04 2.28 2.07 3da0B1 PRO 112 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 3da0B1 PRO 112 HG2 0.12 0.01 -0.02 -0.04 2.03 2.10 3da0B1 PRO 112 HG3 0.07 0.04 0.01 -0.04 2.03 2.11 3da0B1 PRO 112 HD2 0.25 0.05 -0.27 -0.04 3.68 3.67 3da0B1 PRO 112 HD3 0.13 0.01 0.07 -0.04 3.65 3.81 3da0B1 PHE 113 H 0.38 0.50 -0.52 -0.55 8.34 8.16 3da0B1 PHE 113 HA 0.10 0.12 0.60 -0.75 4.62 4.68 3da0B1 PHE 113 HB2 0.11 0.10 -0.13 -0.04 3.15 3.19 3da0B1 PHE 113 HB3 0.14 -0.05 -0.07 -0.04 3.06 3.04 3da0B1 PHE 113 HD2 0.05 0.00 -0.23 -0.04 7.28 7.07 3da0B1 PHE 113 HE2 0.03 -0.00 -0.29 -0.04 7.38 7.07 3da0B1 PHE 113 HZ 0.03 -0.14 -0.71 -0.04 7.32 6.46 3da0B1 ARG 114 H 0.20 0.41 -0.23 -0.55 8.46 8.28 3da0B1 ARG 114 HA 0.16 0.03 0.37 -0.75 4.34 4.14 3da0B1 ARG 114 HB2 0.12 0.04 0.06 -0.04 1.90 2.08 3da0B1 ARG 114 HB3 0.09 0.14 0.00 -0.04 1.80 2.00 3da0B1 ARG 114 HG2 0.12 -0.09 -0.18 -0.04 1.67 1.48 3da0B1 ARG 114 HG3 0.17 0.03 -0.33 -0.04 1.67 1.51 3da0B1 ARG 114 HD2 0.13 -0.06 -0.06 -0.04 3.22 3.18 3da0B1 ARG 114 HD3 0.12 0.10 -0.33 -0.04 3.22 3.07 3da0B1 PRO 115 HA 0.20 0.10 0.59 -0.51 4.44 4.81 3da0B1 PRO 115 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 3da0B1 PRO 115 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 3da0B1 PRO 115 HG2 -0.07 -0.06 -0.30 -0.04 2.03 1.56 3da0B1 PRO 115 HG3 -0.29 0.01 -0.04 -0.04 2.03 1.68 3da0B1 PRO 115 HD2 -0.00 0.11 -0.15 -0.04 3.68 3.60 3da0B1 PRO 115 HD3 -0.05 0.14 0.05 -0.04 3.65 3.74 3da0B1 ALA 116 H 0.19 0.34 0.32 -0.55 8.40 8.71 3da0B1 ALA 116 HA 0.09 0.13 0.68 -0.75 4.34 4.49 3da0B1 ALA 116 HB3 0.22 -0.02 0.14 -0.04 1.41 1.71 3da0B1 ALA 117 H -0.04 0.20 0.00 -0.55 8.40 8.01 3da0B1 ALA 117 HA -0.04 0.11 0.62 -0.75 4.34 4.28 3da0B1 ALA 117 HB3 -0.31 0.00 0.00 -0.04 1.41 1.07 3da0B1 VAL 118 H -0.06 0.06 0.09 -0.55 8.24 7.78 3da0B1 VAL 118 HA -0.08 0.23 0.43 -0.75 4.13 3.96 3da0B1 VAL 118 HB -0.04 -0.03 0.10 -0.04 2.12 2.10 3da0B1 VAL 118 HG13 -0.00 -0.01 -0.27 -0.04 0.97 0.65 3da0B1 VAL 118 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 3da0B1 GLN 119 H -0.14 0.57 0.31 -0.55 8.47 8.66 3da0B1 GLN 119 HA -0.11 0.10 0.86 -0.75 4.36 4.46 3da0B1 GLN 119 HB2 -0.46 -0.03 0.15 -0.04 2.15 1.77 3da0B1 GLN 119 HB3 -0.19 0.01 -0.04 -0.04 2.02 1.75 3da0B1 GLN 119 HG2 -0.21 0.30 -0.08 -0.04 2.40 2.37 3da0B1 GLN 119 HG3 -0.39 -0.03 -0.02 -0.04 2.39 1.91 3da0B1 GLN 119 HE21 -0.10 -0.08 0.03 -0.04 6.97 6.77 3da0B1 GLN 119 HE22 -0.14 0.01 -0.01 -0.04 7.69 7.51 3da0B1 SER 120 H -0.08 0.20 0.13 -0.55 8.46 8.15 3da0B1 SER 120 HA 0.08 0.27 0.87 -0.75 4.49 4.96 3da0B1 SER 120 HB2 -0.20 -0.00 0.14 -0.04 3.95 3.85 3da0B1 SER 120 HB3 -0.39 0.00 -0.06 -0.04 3.93 3.45 3da0B1 LEU 121 H 0.14 0.69 0.34 -0.55 8.37 8.99 3da0B1 LEU 121 HA 0.03 0.16 0.97 -0.75 4.35 4.76 3da0B1 LEU 121 HB2 0.32 -0.05 0.04 -0.04 1.64 1.91 3da0B1 LEU 121 HB3 0.17 0.05 -0.10 -0.04 1.64 1.71 3da0B1 LEU 121 HG 0.05 0.02 -0.33 -0.04 1.64 1.34 3da0B1 LEU 121 HD13 0.12 -0.00 -0.16 -0.04 0.93 0.84 3da0B1 LEU 121 HD23 0.10 0.01 -0.28 -0.04 0.89 0.68 3da0B1 VAL 122 H -0.01 0.16 0.17 -0.55 8.24 8.01 3da0B1 VAL 122 HA -0.18 0.13 0.58 -0.75 4.13 3.91 3da0B1 VAL 122 HB -0.09 -0.02 0.15 -0.04 2.12 2.12 3da0B1 VAL 122 HG13 -0.17 0.02 -0.04 -0.04 0.97 0.73 3da0B1 VAL 122 HG23 -0.12 -0.00 0.00 -0.04 0.95 0.78 3da0B1 GLY 123 H -1.06 0.58 0.31 -0.55 8.43 7.72 3da0B1 GLY 123 HA2 -0.21 0.19 0.75 -0.51 4.01 4.22 3da0B1 GLY 123 HA3 -1.33 -0.02 0.31 -0.51 4.01 2.47 3da0B1 HIS 124 H -0.09 0.82 0.40 -0.55 8.41 9.00 3da0B1 HIS 124 HA -0.23 0.15 1.05 -0.75 4.63 4.85 3da0B1 HIS 124 HB2 -0.10 -0.01 -0.12 -0.04 3.26 2.99 3da0B1 HIS 124 HB3 -0.03 -0.06 0.02 -0.04 3.20 3.09 3da0B1 HIS 124 HD2 -0.00 -0.03 -0.13 -0.04 6.97 6.77 3da0B1 HIS 124 HE1 0.06 -0.19 0.04 -0.04 7.75 7.61 3da0B1 PHE 125 H -0.41 0.58 0.25 -0.55 8.34 8.21 3da0B1 PHE 125 HA -0.00 0.34 1.03 -0.75 4.62 5.23 3da0B1 PHE 125 HB2 -0.16 -0.06 0.11 -0.04 3.15 3.01 3da0B1 PHE 125 HB3 -0.06 0.04 -0.02 -0.04 3.06 2.97 3da0B1 PHE 125 HD2 0.03 0.07 -0.34 -0.04 7.28 7.01 3da0B1 PHE 125 HE2 0.04 0.03 -0.20 -0.04 7.38 7.21 3da0B1 PHE 125 HZ 0.36 -0.04 -0.16 -0.04 7.32 7.44 3da0B1 ALA 126 H 0.13 0.45 0.13 -0.55 8.40 8.56 3da0B1 ALA 126 HA 0.16 -0.02 0.20 -0.75 4.34 3.92 3da0B1 ALA 126 HB3 0.11 -0.01 0.02 -0.04 1.41 1.49 3da0B1 GLY 127 H 0.17 0.11 0.18 -0.55 8.43 8.34 3da0B1 GLY 127 HA2 0.09 -0.01 0.36 -0.51 4.01 3.94 3da0B1 GLY 127 HA3 0.07 0.06 0.49 -0.51 4.01 4.11 3da0B1 ARG 128 H 0.08 0.42 -0.15 -0.55 8.46 8.26 3da0B1 ARG 128 HA 0.07 0.17 0.91 -0.75 4.34 4.73 3da0B1 ARG 128 HB2 0.03 0.12 0.03 -0.04 1.90 2.04 3da0B1 ARG 128 HB3 0.04 -0.16 0.17 -0.04 1.80 1.81 3da0B1 ARG 128 HG2 0.01 0.05 -0.19 -0.04 1.67 1.51 3da0B1 ARG 128 HG3 0.02 0.22 -0.38 -0.04 1.67 1.50 3da0B1 ARG 128 HD2 -0.08 -0.02 -0.07 -0.04 3.22 3.01 3da0B1 ARG 128 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.05 3da0B1 ASP 129 H 0.08 0.14 0.17 -0.55 8.40 8.24 3da0B1 ASP 129 HA 0.17 0.16 0.71 -0.75 4.63 4.92 3da0B1 ASP 129 HB2 0.07 -0.02 0.12 -0.04 2.71 2.83 3da0B1 ASP 129 HB3 0.07 0.01 0.13 -0.04 2.70 2.87 3da0B1 THR 130 H 0.12 0.05 -0.21 -0.55 8.28 7.69 3da0B1 THR 130 HA 0.15 0.15 0.46 -0.75 4.39 4.39 3da0B1 THR 130 HB 0.28 0.06 0.05 -0.04 4.32 4.67 3da0B1 THR 130 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.20 3da0B1 SER 131 H 0.17 0.22 0.26 -0.55 8.46 8.57 3da0B1 SER 131 HA -0.18 0.08 0.95 -0.75 4.49 4.59 3da0B1 SER 131 HB2 -0.16 0.19 0.21 -0.04 3.95 4.15 3da0B1 SER 131 HB3 0.04 0.01 -0.05 -0.04 3.93 3.89 3da0B1 PHE 132 H -0.65 0.64 0.29 -0.55 8.34 8.08 3da0B1 PHE 132 HA -0.23 0.12 0.69 -0.75 4.62 4.45 3da0B1 PHE 132 HB2 -0.97 -0.06 0.08 -0.04 3.15 2.15 3da0B1 PHE 132 HB3 -0.26 0.03 -0.17 -0.04 3.06 2.62 3da0B1 PHE 132 HD2 -1.18 -0.02 -0.42 -0.04 7.28 5.62 3da0B1 PHE 132 HE2 -0.76 0.07 -0.26 -0.04 7.38 6.38 3da0B1 PHE 132 HZ -0.92 0.04 -0.19 -0.04 7.32 6.21 3da0B1 HIS 133 H -0.33 0.26 -0.08 -0.55 8.41 7.71 3da0B1 HIS 133 HA -0.33 0.25 0.34 -0.75 4.63 4.13 3da0B1 HIS 133 HB2 -0.10 0.06 -0.23 -0.04 3.26 2.95 3da0B1 HIS 133 HB3 -0.18 0.02 -0.08 -0.04 3.20 2.91 3da0B1 HIS 133 HD2 -0.10 0.01 -0.12 -0.04 6.97 6.72 3da0B1 HIS 133 HE1 -0.36 -0.01 -0.18 -0.04 7.75 7.15 3da0B1 ILE 134 H 0.14 0.59 0.25 -0.55 8.25 8.68 3da0B1 ILE 134 HA -0.01 0.19 0.90 -0.75 4.18 4.52 3da0B1 ILE 134 HB 0.18 0.06 -0.05 -0.04 1.89 2.03 3da0B1 ILE 134 HG12 0.40 0.05 -0.05 -0.04 1.49 1.85 3da0B1 ILE 134 HG13 0.26 -0.06 -0.14 -0.04 1.21 1.23 3da0B1 ILE 134 HG23 0.20 -0.03 -0.20 -0.04 0.93 0.85 3da0B1 ILE 134 HD13 0.39 0.00 -0.19 -0.04 0.88 1.04 3da0B1 ASP 135 H 0.21 0.62 0.24 -0.55 8.40 8.92 3da0B1 ASP 135 HA 0.13 0.34 0.96 -0.75 4.63 5.30 3da0B1 ASP 135 HB2 0.30 -0.06 0.09 -0.04 2.71 3.00 3da0B1 ASP 135 HB3 0.11 0.00 -0.18 -0.04 2.70 2.59 3da0B1 ILE 136 H -0.03 0.77 0.24 -0.55 8.25 8.68 3da0B1 ILE 136 HA -0.04 0.15 0.88 -0.75 4.18 4.42 3da0B1 ILE 136 HB -0.29 -0.01 0.16 -0.04 1.89 1.72 3da0B1 ILE 136 HG12 0.04 0.01 -0.10 -0.04 1.49 1.40 3da0B1 ILE 136 HG13 0.04 -0.06 -0.17 -0.04 1.21 0.98 3da0B1 ILE 136 HG23 -0.08 0.03 -0.16 -0.04 0.93 0.68 3da0B1 ILE 136 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 3da0B1 ASN 137 H -0.11 0.68 0.19 -0.55 8.53 8.75 3da0B1 ASN 137 HA -0.06 0.11 0.53 -0.75 4.76 4.59 3da0B1 ASN 137 HB2 -0.19 -0.04 0.03 -0.04 2.88 2.64 3da0B1 ASN 137 HB3 -0.08 -0.04 0.02 -0.04 2.79 2.65 3da0B1 ASN 137 HD21 -0.03 -0.03 -0.22 -0.04 7.03 6.71 3da0B1 ASN 137 HD22 -0.20 -0.10 -0.37 -0.04 7.74 7.03 3da0B1 PRO 138 HA 0.02 0.31 0.42 -0.51 4.44 4.69 3da0B1 PRO 138 HB2 0.02 -0.09 -0.08 -0.04 2.28 2.10 3da0B1 PRO 138 HB3 0.04 0.21 0.04 -0.04 2.02 2.26 3da0B1 PRO 138 HG2 0.00 0.01 -0.19 -0.04 2.03 1.82 3da0B1 PRO 138 HG3 -0.01 0.07 -0.65 -0.04 2.03 1.40 3da0B1 PRO 138 HD2 -0.02 0.02 0.09 -0.04 3.68 3.74 3da0B1 PRO 138 HD3 -0.04 0.09 -0.06 -0.04 3.65 3.60 3da0B1 ASN 139 H -0.02 -0.01 -0.39 -0.55 8.53 7.56 3da0B1 ASN 139 HA 0.12 0.21 0.65 -0.75 4.76 4.98 3da0B1 ASN 139 HB2 0.27 0.03 0.10 -0.04 2.88 3.23 3da0B1 ASN 139 HB3 0.09 0.01 0.03 -0.04 2.79 2.87 3da0B1 ASN 139 HD21 -0.08 -0.01 -0.05 -0.04 7.03 6.86 3da0B1 ASN 139 HD22 0.10 0.04 -0.02 -0.04 7.74 7.81 3da0B1 GLY 140 H -0.06 0.50 -0.36 -0.55 8.43 7.96 3da0B1 GLY 140 HA2 0.06 0.08 0.24 -0.51 4.01 3.88 3da0B1 GLY 140 HA3 0.25 0.21 0.65 -0.51 4.01 4.61 3da0B1 SER 141 H -0.72 -0.03 -0.25 -0.55 8.46 6.91 3da0B1 SER 141 HA -1.43 0.15 0.47 -0.75 4.49 2.93 3da0B1 SER 141 HB2 -0.80 0.04 0.08 -0.04 3.95 3.22 3da0B1 SER 141 HB3 -2.40 0.05 0.01 -0.04 3.93 1.55 3da0B1 ILE 142 H -0.32 0.27 0.23 -0.55 8.25 7.87 3da0B1 ILE 142 HA -0.06 0.37 0.96 -0.75 4.18 4.70 3da0B1 ILE 142 HB 0.00 0.00 0.09 -0.04 1.89 1.94 3da0B1 ILE 142 HG12 0.00 0.03 -0.09 -0.04 1.49 1.40 3da0B1 ILE 142 HG13 -0.09 0.00 -0.45 -0.04 1.21 0.63 3da0B1 ILE 142 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.76 3da0B1 ILE 142 HD13 0.08 -0.00 -0.11 -0.04 0.88 0.81 3da0B1 THR 143 H 0.04 0.59 0.29 -0.55 8.28 8.65 3da0B1 THR 143 HA -0.01 0.23 0.84 -0.75 4.39 4.69 3da0B1 THR 143 HB 0.18 -0.08 0.01 -0.04 4.32 4.39 3da0B1 THR 143 HG23 -0.25 0.03 -0.35 -0.04 1.22 0.62 3da0B1 TRP 144 H 0.05 0.79 0.21 -0.55 7.97 8.47 3da0B1 TRP 144 HA -0.12 0.05 0.67 -0.75 4.62 4.46 3da0B1 TRP 144 HB2 -0.12 -0.00 -0.01 -0.04 3.23 3.05 3da0B1 TRP 144 HB3 -0.22 0.15 0.09 -0.04 3.23 3.21 3da0B1 TRP 144 HD1 -0.26 -0.02 -0.81 -0.04 7.22 6.08 3da0B1 TRP 144 HE1 -0.09 0.49 -0.40 -0.04 10.20 10.16 3da0B1 TRP 144 HE3 -0.14 0.02 -0.11 -0.04 7.59 7.32 3da0B1 TRP 144 HZ2 0.09 0.05 -0.10 -0.04 7.44 7.44 3da0B1 TRP 144 HZ3 -0.70 0.02 -0.16 -0.04 7.13 6.24 3da0B1 TRP 144 HH2 -0.89 0.02 -0.15 -0.04 7.19 6.13 3da0B1 TRP 145 H -0.84 0.58 0.39 -0.55 7.97 7.56 3da0B1 TRP 145 HA -0.42 0.14 0.96 -0.75 4.62 4.55 3da0B1 TRP 145 HB2 -1.38 0.03 -0.11 -0.04 3.23 1.73 3da0B1 TRP 145 HB3 -0.76 -0.03 0.16 -0.04 3.23 2.56 3da0B1 TRP 145 HD1 -0.15 -0.04 -0.30 -0.04 7.22 6.69 3da0B1 TRP 145 HE1 -0.01 -0.02 -0.14 -0.04 10.20 9.99 3da0B1 TRP 145 HE3 -0.12 0.03 0.03 -0.04 7.59 7.49 3da0B1 TRP 145 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.41 3da0B1 TRP 145 HZ3 -0.01 -0.00 -0.07 -0.04 7.13 7.00 3da0B1 TRP 145 HH2 0.03 0.01 -0.04 -0.04 7.19 7.15 3da0B1 GLY 146 H -2.52 0.03 0.06 -0.55 8.43 5.45 3da0B1 GLY 146 HA2 -0.17 0.13 0.88 -0.51 4.01 4.33 3da0B1 GLY 146 HA3 -0.25 0.04 0.40 -0.51 4.01 3.69 3da0B1 ALA 147 H 0.19 0.12 0.11 -0.55 8.40 8.27 3da0B1 ALA 147 HA 0.10 0.07 0.64 -0.75 4.34 4.40 3da0B1 ALA 147 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 3da0B1 ASN 148 H 0.01 0.08 0.14 -0.55 8.53 8.21 3da0B1 ASN 148 HA -0.07 0.16 0.70 -0.75 4.76 4.80 3da0B1 ASN 148 HB2 -0.08 -0.03 0.11 -0.04 2.88 2.84 3da0B1 ASN 148 HB3 -0.17 0.06 -0.01 -0.04 2.79 2.63 3da0B1 ASN 148 HD21 -0.15 0.04 0.05 -0.04 7.03 6.92 3da0B1 ASN 148 HD22 -0.12 0.01 0.03 -0.04 7.74 7.62 3da0B1 ILE 149 H -0.21 0.68 0.31 -0.55 8.25 8.48 3da0B1 ILE 149 HA -0.12 0.14 0.87 -0.75 4.18 4.31 3da0B1 ILE 149 HB -0.34 -0.16 0.02 -0.04 1.89 1.37 3da0B1 ILE 149 HG12 -0.12 0.11 -0.15 -0.04 1.49 1.30 3da0B1 ILE 149 HG13 -0.27 -0.04 -0.17 -0.04 1.21 0.69 3da0B1 ILE 149 HG23 -0.22 0.07 -0.11 -0.04 0.93 0.63 3da0B1 ILE 149 HD13 0.05 0.01 -0.30 -0.04 0.88 0.60 3da0B1 ASP 150 H -0.12 0.16 0.08 -0.55 8.40 7.98 3da0B1 ASP 150 HA -0.11 0.18 0.77 -0.75 4.63 4.72 3da0B1 ASP 150 HB2 -0.07 -0.12 0.24 -0.04 2.71 2.72 3da0B1 ASP 150 HB3 -0.08 0.06 0.09 -0.04 2.70 2.73 3da0B1 LYS 151 H -0.07 0.13 0.14 -0.55 8.42 8.07 3da0B1 LYS 151 HA -0.08 0.09 0.21 -0.75 4.32 3.80 3da0B1 LYS 151 HB2 -0.04 0.04 0.09 -0.04 1.87 1.92 3da0B1 LYS 151 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 3da0B1 LYS 151 HG2 -0.05 -0.05 -0.05 -0.04 1.46 1.27 3da0B1 LYS 151 HG3 -0.04 0.04 -0.20 -0.04 1.46 1.22 3da0B1 LYS 151 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 3da0B1 LYS 151 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 3da0B1 LYS 151 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3da0B1 LYS 151 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.91 3da0B1 THR 152 H -0.08 -0.05 -0.30 -0.55 8.28 7.31 3da0B1 THR 152 HA -0.06 0.15 0.61 -0.75 4.39 4.34 3da0B1 THR 152 HB -0.08 -0.05 0.08 -0.04 4.32 4.24 3da0B1 THR 152 HG23 -0.05 0.06 -0.07 -0.04 1.22 1.12 3da0B1 PRO 153 HA -0.11 0.42 0.37 -0.51 4.44 4.61 3da0B1 PRO 153 HB2 -0.04 -0.07 -0.11 -0.04 2.28 2.02 3da0B1 PRO 153 HB3 -0.05 0.07 -0.24 -0.04 2.02 1.76 3da0B1 PRO 153 HG2 -0.04 -0.03 0.01 -0.04 2.03 1.93 3da0B1 PRO 153 HG3 -0.06 0.07 -0.05 -0.04 2.03 1.95 3da0B1 PRO 153 HD2 -0.04 0.01 0.18 -0.04 3.68 3.79 3da0B1 PRO 153 HD3 -0.05 0.34 0.37 -0.04 3.65 4.26 3da0B1 ILE 154 H -0.09 0.44 0.18 -0.55 8.25 8.24 3da0B1 ILE 154 HA -0.07 0.16 0.91 -0.75 4.18 4.43 3da0B1 ILE 154 HB -0.25 -0.07 0.08 -0.04 1.89 1.61 3da0B1 ILE 154 HG12 -0.21 0.04 -0.15 -0.04 1.49 1.13 3da0B1 ILE 154 HG13 -0.21 0.17 -0.17 -0.04 1.21 0.95 3da0B1 ILE 154 HG23 -0.31 0.02 -0.05 -0.04 0.93 0.54 3da0B1 ILE 154 HD13 -0.50 -0.04 -0.05 -0.04 0.88 0.26 3da0B1 ALA 155 H 0.04 0.15 0.11 -0.55 8.40 8.16 3da0B1 ALA 155 HA 0.08 0.18 0.66 -0.75 4.34 4.51 3da0B1 ALA 155 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 3da0B1 THR 156 H 0.11 0.63 0.19 -0.55 8.28 8.66 3da0B1 THR 156 HA 0.17 0.19 0.82 -0.75 4.39 4.81 3da0B1 THR 156 HB -0.01 -0.02 -0.15 -0.04 4.32 4.09 3da0B1 THR 156 HG23 -0.20 0.02 -0.18 -0.04 1.22 0.83 3da0B1 ARG 157 H 0.16 0.62 0.39 -0.55 8.46 9.08 3da0B1 ARG 157 HA 0.02 0.43 0.90 -0.75 4.34 4.93 3da0B1 ARG 157 HB2 0.12 -0.02 0.02 -0.04 1.90 1.98 3da0B1 ARG 157 HB3 0.02 -0.05 0.14 -0.04 1.80 1.87 3da0B1 ARG 157 HG2 0.11 -0.09 -0.63 -0.04 1.67 1.01 3da0B1 ARG 157 HG3 0.10 -0.07 -0.09 -0.04 1.67 1.58 3da0B1 ARG 157 HD2 -0.01 -0.06 0.09 -0.04 3.22 3.20 3da0B1 ARG 157 HD3 -0.09 0.36 0.22 -0.04 3.22 3.66 3da0B1 GLY 158 H -0.06 0.21 0.29 -0.55 8.43 8.32 3da0B1 GLY 158 HA2 0.01 -0.02 0.37 -0.51 4.01 3.87 3da0B1 GLY 158 HA3 0.10 0.20 0.83 -0.51 4.01 4.63 3da0B1 ASN 159 H -0.03 0.14 0.25 -0.55 8.53 8.34 3da0B1 ASN 159 HA -0.18 0.43 1.31 -0.75 4.76 5.57 3da0B1 ASN 159 HB2 -0.05 -0.04 0.15 -0.04 2.88 2.89 3da0B1 ASN 159 HB3 -0.08 0.03 -0.01 -0.04 2.79 2.70 3da0B1 ASN 159 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 3da0B1 ASN 159 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.66 3da0B1 GLY 160 H -0.18 0.61 0.44 -0.55 8.43 8.75 3da0B1 GLY 160 HA2 -0.05 0.13 0.88 -0.51 4.01 4.46 3da0B1 GLY 160 HA3 -0.03 -0.00 0.36 -0.51 4.01 3.82 3da0B1 SER 161 H -0.04 0.21 0.26 -0.55 8.46 8.35 3da0B1 SER 161 HA -0.09 0.37 1.29 -0.75 4.49 5.30 3da0B1 SER 161 HB2 -0.18 0.08 0.13 -0.04 3.95 3.93 3da0B1 SER 161 HB3 -0.11 -0.07 -0.04 -0.04 3.93 3.67 3da0B1 TYR 162 H -0.31 0.58 0.42 -0.55 8.29 8.43 3da0B1 TYR 162 HA -0.19 0.10 0.59 -0.75 4.56 4.31 3da0B1 TYR 162 HB2 -0.01 0.05 0.11 -0.04 3.06 3.17 3da0B1 TYR 162 HB3 -0.04 0.05 -0.08 -0.04 2.98 2.86 3da0B1 TYR 162 HD2 0.02 0.01 -0.44 -0.04 7.15 6.70 3da0B1 TYR 162 HE2 0.06 0.04 -0.20 -0.04 6.85 6.70 3da0B1 PHE 163 H 0.17 0.18 0.14 -0.55 8.34 8.27 3da0B1 PHE 163 HA 0.02 0.21 0.82 -0.75 4.62 4.91 3da0B1 PHE 163 HB2 0.16 -0.03 -0.06 -0.04 3.15 3.18 3da0B1 PHE 163 HB3 0.10 0.01 -0.47 -0.04 3.06 2.66 3da0B1 PHE 163 HD2 0.05 -0.01 -0.07 -0.04 7.28 7.21 3da0B1 PHE 163 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 3da0B1 PHE 163 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.24 3da0B1 ILE 164 H 0.20 0.68 0.24 -0.55 8.25 8.82 3da0B1 ILE 164 HA 0.30 -0.01 0.55 -0.75 4.18 4.26 3da0B1 ILE 164 HB 0.09 0.03 0.20 -0.04 1.89 2.18 3da0B1 ILE 164 HG12 0.30 0.08 -0.47 -0.04 1.49 1.35 3da0B1 ILE 164 HG13 0.14 -0.06 -0.14 -0.04 1.21 1.11 3da0B1 ILE 164 HG23 0.10 0.03 -0.08 -0.04 0.93 0.94 3da0B1 ILE 164 HD13 -0.00 -0.01 -0.23 -0.04 0.88 0.59 3da0B1 LYS 165 H 0.15 0.10 -0.04 -0.55 8.42 8.08 3da0B1 LYS 165 HA 0.06 0.10 0.75 -0.75 4.32 4.47 3da0B1 LYS 165 HB2 -0.03 -0.02 0.20 -0.04 1.87 1.97 3da0B1 LYS 165 HB3 -0.04 0.05 0.14 -0.04 1.79 1.90 3da0B1 LYS 165 HG2 0.02 0.02 -0.01 -0.04 1.46 1.46 3da0B1 LYS 165 HG3 0.04 0.05 0.01 -0.04 1.46 1.51 3da0B1 LYS 165 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.64 3da0B1 LYS 165 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 3da0B1 LYS 165 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3da0B1 LYS 165 HE3 0.00 0.22 0.03 -0.04 2.99 3.21 3da0B1 HIS 166 H 0.32 0.27 -0.16 -0.55 8.41 8.29 3da0B1 HIS 166 HA 0.11 0.11 0.42 -0.75 4.63 4.51 3da0B1 HIS 166 HB2 0.19 -0.03 0.12 -0.04 3.26 3.50 3da0B1 HIS 166 HB3 0.22 0.14 0.04 -0.04 3.20 3.56 3da0B1 HIS 166 HD2 0.14 -0.02 -0.15 -0.04 6.97 6.88 3da0B1 HIS 166 HE1 0.04 0.04 -0.16 -0.04 7.75 7.63 3da0B1 HIS 167 H -0.28 0.06 -0.32 -0.55 8.41 7.33 3da0B1 HIS 167 HA -0.19 0.19 0.75 -0.75 4.63 4.62 3da0B1 HIS 167 HB2 -0.77 -0.00 -0.04 -0.04 3.26 2.41 3da0B1 HIS 167 HB3 -0.32 0.03 -0.04 -0.04 3.20 2.82 3da0B1 HIS 167 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.93 3da0B1 HIS 167 HE1 -0.53 0.03 -0.01 -0.04 7.75 7.20 3da0B1 HIS 168 H -0.95 0.13 0.04 -0.55 8.41 7.09 3da0B1 HIS 168 HA -0.15 0.18 0.09 -0.75 4.63 3.99 3da0B1 HIS 168 HB2 -0.13 0.03 0.06 -0.04 3.26 3.18 3da0B1 HIS 168 HB3 -0.20 0.04 0.02 -0.04 3.20 3.02 3da0B1 HIS 168 HD2 -0.07 0.02 0.02 -0.04 6.97 6.89 3da0B1 HIS 168 HE1 -0.12 0.01 0.02 -0.04 7.75 7.61