============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 -1.104 4.173 21.627 -99.200 -91.000 PHE 27 1.000 9.635 5.250 30.607 -99.200 -91.000 PHE 30 1.000 -0.031 -0.426 27.453 -99.200 -91.000 TRP 31 1.040 -0.934 4.929 33.925 -99.200 -91.000 TRP6 31 1.020 -2.142 6.033 35.641 -99.200 -91.000 TRP 34 1.040 -4.487 -1.795 40.240 -99.200 -91.000 TRP6 34 1.020 -5.833 -1.204 38.411 -99.200 -91.000 PHE 42 1.000 2.465 6.990 36.532 -99.200 -91.000 TYR 44 0.840 11.483 7.437 41.815 -99.200 -91.000 TYR 49 0.840 7.630 14.685 29.736 -99.200 -91.000 HIS 51 0.900 18.568 15.555 31.324 -99.200 -91.000 PHE 52 1.000 16.413 11.377 29.336 -99.200 -91.000 HIS 72 0.900 -8.155 16.206 38.235 -99.200 -91.000 PHE 74 1.000 -1.516 7.202 40.444 -99.200 -91.000 TYR 78 0.840 1.043 9.027 43.836 -99.200 -91.000 PHE 82 1.000 4.372 11.044 33.665 -99.200 -91.000 TYR 96 0.840 1.646 -1.511 22.532 -99.200 -91.000 PHE 105 1.000 5.014 -3.057 25.764 -99.200 -91.000 HIS 127 0.900 19.651 10.021 33.289 -99.200 -91.000 TYR 129 0.840 15.225 0.524 31.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h1dA1 SER 40 HA -0.00 -0.11 0.23 -0.75 4.49 3.86 2h1dA1 SER 40 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 2h1dA1 SER 40 HB3 0.00 0.03 -0.17 -0.04 3.93 3.76 2h1dA1 ASP 41 H -0.02 0.05 0.09 -0.55 8.40 7.99 2h1dA1 ASP 41 HA -0.00 0.16 0.45 -0.75 4.63 4.48 2h1dA1 ASP 41 HB2 -0.03 -0.06 0.10 -0.04 2.71 2.69 2h1dA1 ASP 41 HB3 -0.02 0.04 -0.14 -0.04 2.70 2.54 2h1dA1 ALA 42 H 0.01 0.48 0.29 -0.55 8.40 8.63 2h1dA1 ALA 42 HA -0.09 0.12 0.44 -0.75 4.34 4.05 2h1dA1 ALA 42 HB3 0.13 -0.01 -0.01 -0.04 1.41 1.47 2h1dA1 PRO 43 HA -0.08 -0.06 0.38 -0.51 4.44 4.17 2h1dA1 PRO 43 HB2 -0.33 -0.06 -0.02 -0.04 2.28 1.83 2h1dA1 PRO 43 HB3 -0.15 -0.02 0.09 -0.04 2.02 1.90 2h1dA1 PRO 43 HG2 -0.63 0.20 0.01 -0.04 2.03 1.56 2h1dA1 PRO 43 HG3 -0.27 0.02 0.10 -0.04 2.03 1.84 2h1dA1 PRO 43 HD2 -0.99 0.01 0.14 -0.04 3.68 2.81 2h1dA1 PRO 43 HD3 -0.31 0.34 0.30 -0.04 3.65 3.94 2h1dA1 ASN 44 H 0.01 0.03 0.19 -0.55 8.53 8.22 2h1dA1 ASN 44 HA 0.02 0.06 0.54 -0.75 4.76 4.62 2h1dA1 ASN 44 HB2 -0.01 0.10 0.13 -0.04 2.88 3.07 2h1dA1 ASN 44 HB3 0.01 -0.01 0.07 -0.04 2.79 2.81 2h1dA1 ASN 44 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.86 2h1dA1 ASN 44 HD22 -0.01 0.04 -0.09 -0.04 7.74 7.63 2h1dA1 PHE 45 H -0.29 0.11 0.30 -0.55 8.34 7.91 2h1dA1 PHE 45 HA 0.05 0.12 0.49 -0.75 4.62 4.52 2h1dA1 PHE 45 HB2 0.08 -0.07 0.02 -0.04 3.15 3.13 2h1dA1 PHE 45 HB3 0.14 0.21 -0.21 -0.04 3.06 3.16 2h1dA1 PHE 45 HD2 0.13 0.13 -0.35 -0.04 7.28 7.15 2h1dA1 PHE 45 HE2 -0.02 0.05 -0.18 -0.04 7.38 7.19 2h1dA1 PHE 45 HZ -0.07 0.04 -0.18 -0.04 7.32 7.07 2h1dA1 VAL 46 H 0.22 0.26 0.17 -0.55 8.24 8.35 2h1dA1 VAL 46 HA 0.01 0.31 1.05 -0.75 4.13 4.74 2h1dA1 VAL 46 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 2h1dA1 VAL 46 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 2h1dA1 VAL 46 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.73 2h1dA1 LEU 47 H 0.14 0.81 0.40 -0.55 8.37 9.16 2h1dA1 LEU 47 HA 0.11 0.14 0.90 -0.75 4.35 4.75 2h1dA1 LEU 47 HB2 0.33 0.04 -0.15 -0.04 1.64 1.82 2h1dA1 LEU 47 HB3 0.12 -0.05 -0.06 -0.04 1.64 1.61 2h1dA1 LEU 47 HG 0.19 0.01 -0.31 -0.04 1.64 1.50 2h1dA1 LEU 47 HD13 -0.14 -0.04 -0.27 -0.04 0.93 0.44 2h1dA1 LEU 47 HD23 0.05 0.08 0.17 -0.04 0.89 1.16 2h1dA1 GLU 48 H 0.07 0.18 0.25 -0.55 8.60 8.55 2h1dA1 GLU 48 HA 0.06 0.35 0.90 -0.75 4.29 4.85 2h1dA1 GLU 48 HB2 0.05 -0.06 0.15 -0.04 2.09 2.18 2h1dA1 GLU 48 HB3 0.05 0.06 -0.08 -0.04 1.99 1.97 2h1dA1 GLU 48 HG2 0.04 0.05 -0.30 -0.04 2.34 2.09 2h1dA1 GLU 48 HG3 0.04 -0.05 -0.11 -0.04 2.34 2.18 2h1dA1 ASP 49 H 0.06 0.51 0.23 -0.55 8.40 8.66 2h1dA1 ASP 49 HA 0.08 0.25 0.79 -0.75 4.63 5.01 2h1dA1 ASP 49 HB2 0.08 -0.00 0.23 -0.04 2.71 2.97 2h1dA1 ASP 49 HB3 0.08 0.04 0.00 -0.04 2.70 2.77 2h1dA1 THR 50 H 0.09 0.32 0.26 -0.55 8.28 8.39 2h1dA1 THR 50 HA 0.07 0.10 0.38 -0.75 4.39 4.19 2h1dA1 THR 50 HB 0.11 0.01 0.17 -0.04 4.32 4.58 2h1dA1 THR 50 HG23 0.14 0.03 -0.02 -0.04 1.22 1.34 2h1dA1 ASN 51 H 0.05 -0.04 -0.57 -0.55 8.53 7.43 2h1dA1 ASN 51 HA 0.04 0.25 0.79 -0.75 4.76 5.08 2h1dA1 ASN 51 HB2 0.04 -0.06 0.00 -0.04 2.88 2.82 2h1dA1 ASN 51 HB3 0.03 0.05 0.15 -0.04 2.79 2.99 2h1dA1 ASN 51 HD21 0.04 0.06 -0.07 -0.04 7.03 7.02 2h1dA1 ASN 51 HD22 0.04 -0.01 -0.04 -0.04 7.74 7.69 2h1dA1 GLY 52 H 0.04 0.48 -0.08 -0.55 8.43 8.32 2h1dA1 GLY 52 HA2 0.03 0.01 0.27 -0.51 4.01 3.82 2h1dA1 GLY 52 HA3 0.03 0.17 0.51 -0.51 4.01 4.20 2h1dA1 LYS 53 H 0.04 -0.06 -0.25 -0.55 8.42 7.60 2h1dA1 LYS 53 HA 0.03 0.16 0.52 -0.75 4.32 4.27 2h1dA1 LYS 53 HB2 0.03 0.03 -0.04 -0.04 1.87 1.85 2h1dA1 LYS 53 HB3 0.04 -0.07 0.00 -0.04 1.79 1.72 2h1dA1 LYS 53 HG2 0.03 0.11 -0.05 -0.04 1.46 1.50 2h1dA1 LYS 53 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 2h1dA1 LYS 53 HD2 0.02 0.03 -0.03 -0.04 1.69 1.68 2h1dA1 LYS 53 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.59 2h1dA1 LYS 53 HE2 0.04 -0.13 -0.18 -0.04 2.99 2.68 2h1dA1 LYS 53 HE3 0.02 0.17 -0.11 -0.04 2.99 3.04 2h1dA1 ARG 54 H 0.03 0.18 0.22 -0.55 8.46 8.33 2h1dA1 ARG 54 HA 0.04 0.09 0.56 -0.75 4.34 4.27 2h1dA1 ARG 54 HB2 0.02 0.01 0.11 -0.04 1.90 2.01 2h1dA1 ARG 54 HB3 0.02 -0.00 0.19 -0.04 1.80 1.96 2h1dA1 ARG 54 HG2 0.01 0.00 -0.40 -0.04 1.67 1.25 2h1dA1 ARG 54 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.55 2h1dA1 ARG 54 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2h1dA1 ARG 54 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 2h1dA1 ILE 55 H 0.05 0.78 0.50 -0.55 8.25 9.04 2h1dA1 ILE 55 HA 0.01 0.21 0.98 -0.75 4.18 4.62 2h1dA1 ILE 55 HB 0.09 -0.07 0.01 -0.04 1.89 1.87 2h1dA1 ILE 55 HG12 0.04 0.10 -0.19 -0.04 1.49 1.40 2h1dA1 ILE 55 HG13 0.06 0.04 -0.14 -0.04 1.21 1.13 2h1dA1 ILE 55 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 2h1dA1 ILE 55 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.78 2h1dA1 GLU 56 H -0.06 0.28 0.14 -0.55 8.60 8.41 2h1dA1 GLU 56 HA -0.24 0.34 1.14 -0.75 4.29 4.77 2h1dA1 GLU 56 HB2 -0.06 0.02 -0.04 -0.04 2.09 1.97 2h1dA1 GLU 56 HB3 -0.07 0.01 0.10 -0.04 1.99 1.99 2h1dA1 GLU 56 HG2 -0.11 -0.27 -0.16 -0.04 2.34 1.76 2h1dA1 GLU 56 HG3 -0.16 0.12 0.08 -0.04 2.34 2.34 2h1dA1 LEU 57 H -0.73 0.39 0.29 -0.55 8.37 7.78 2h1dA1 LEU 57 HA -0.31 0.09 0.21 -0.75 4.35 3.58 2h1dA1 LEU 57 HB2 -0.87 -0.00 0.12 -0.04 1.64 0.85 2h1dA1 LEU 57 HB3 -0.25 -0.09 0.16 -0.04 1.64 1.42 2h1dA1 LEU 57 HG -0.07 0.02 -0.21 -0.04 1.64 1.34 2h1dA1 LEU 57 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 2h1dA1 LEU 57 HD23 0.10 0.05 -0.15 -0.04 0.89 0.85 2h1dA1 SER 58 H -0.14 0.02 -0.08 -0.55 8.46 7.71 2h1dA1 SER 58 HA -0.05 0.17 0.40 -0.75 4.49 4.26 2h1dA1 SER 58 HB2 -0.03 0.06 0.04 -0.04 3.95 3.99 2h1dA1 SER 58 HB3 -0.04 0.03 0.09 -0.04 3.93 3.97 2h1dA1 ASP 59 H -0.07 0.07 -0.28 -0.55 8.40 7.56 2h1dA1 ASP 59 HA -0.02 0.08 0.63 -0.75 4.63 4.56 2h1dA1 ASP 59 HB2 -0.04 0.05 0.13 -0.04 2.71 2.81 2h1dA1 ASP 59 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 2h1dA1 LEU 60 H -0.05 0.48 -0.47 -0.55 8.37 7.79 2h1dA1 LEU 60 HA -0.00 0.12 0.64 -0.75 4.35 4.35 2h1dA1 LEU 60 HB2 -0.02 0.15 0.06 -0.04 1.64 1.79 2h1dA1 LEU 60 HB3 0.01 -0.00 0.06 -0.04 1.64 1.66 2h1dA1 LEU 60 HG -0.03 -0.02 -0.14 -0.04 1.64 1.40 2h1dA1 LEU 60 HD13 0.01 -0.04 -0.14 -0.04 0.93 0.72 2h1dA1 LEU 60 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 2h1dA1 LYS 61 H -0.01 0.31 -0.29 -0.55 8.42 7.87 2h1dA1 LYS 61 HA 0.00 0.11 0.51 -0.75 4.32 4.19 2h1dA1 LYS 61 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 2h1dA1 LYS 61 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.76 2h1dA1 LYS 61 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 2h1dA1 LYS 61 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.38 2h1dA1 LYS 61 HD2 -0.01 0.03 0.08 -0.04 1.69 1.75 2h1dA1 LYS 61 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 2h1dA1 LYS 61 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 2h1dA1 LYS 61 HE3 -0.00 0.08 -0.04 -0.04 2.99 2.98 2h1dA1 GLY 62 H 0.01 0.61 0.36 -0.55 8.43 8.86 2h1dA1 GLY 62 HA2 0.01 -0.08 0.42 -0.51 4.01 3.85 2h1dA1 GLY 62 HA3 0.01 0.12 0.85 -0.51 4.01 4.47 2h1dA1 LYS 63 H 0.02 0.59 -0.12 -0.55 8.42 8.35 2h1dA1 LYS 63 HA 0.03 0.22 1.12 -0.75 4.32 4.92 2h1dA1 LYS 63 HB2 0.03 0.03 0.05 -0.04 1.87 1.93 2h1dA1 LYS 63 HB3 0.04 0.04 -0.02 -0.04 1.79 1.82 2h1dA1 LYS 63 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 2h1dA1 LYS 63 HG3 0.02 -0.03 -0.22 -0.04 1.46 1.19 2h1dA1 LYS 63 HD2 0.02 0.02 -0.06 -0.04 1.69 1.62 2h1dA1 LYS 63 HD3 0.04 -0.06 -0.09 -0.04 1.68 1.53 2h1dA1 LYS 63 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2h1dA1 LYS 63 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2h1dA1 GLY 64 H 0.04 0.40 0.38 -0.55 8.43 8.70 2h1dA1 GLY 64 HA2 0.04 0.13 0.70 -0.51 4.01 4.37 2h1dA1 GLY 64 HA3 0.04 0.15 0.38 -0.51 4.01 4.07 2h1dA1 VAL 65 H 0.05 0.82 0.32 -0.55 8.24 8.88 2h1dA1 VAL 65 HA 0.08 0.26 1.14 -0.75 4.13 4.85 2h1dA1 VAL 65 HB 0.06 -0.08 0.05 -0.04 2.12 2.11 2h1dA1 VAL 65 HG13 0.06 -0.05 -0.27 -0.04 0.97 0.67 2h1dA1 VAL 65 HG23 0.04 0.05 -0.23 -0.04 0.95 0.77 2h1dA1 PHE 66 H 0.15 0.84 0.29 -0.55 8.34 9.07 2h1dA1 PHE 66 HA -0.04 0.12 0.67 -0.75 4.62 4.61 2h1dA1 PHE 66 HB2 -0.09 0.06 -0.05 -0.04 3.15 3.03 2h1dA1 PHE 66 HB3 -0.13 -0.06 0.21 -0.04 3.06 3.03 2h1dA1 PHE 66 HD2 -0.16 -0.01 -0.19 -0.04 7.28 6.89 2h1dA1 PHE 66 HE2 -0.04 -0.03 -0.15 -0.04 7.38 7.11 2h1dA1 PHE 66 HZ 0.01 -0.04 -0.14 -0.04 7.32 7.11 2h1dA1 LEU 67 H -0.13 0.78 0.29 -0.55 8.37 8.77 2h1dA1 LEU 67 HA -0.06 0.13 0.65 -0.75 4.35 4.32 2h1dA1 LEU 67 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 2h1dA1 LEU 67 HB3 0.07 0.06 0.25 -0.04 1.64 1.97 2h1dA1 LEU 67 HG -0.29 -0.06 -0.29 -0.04 1.64 0.96 2h1dA1 LEU 67 HD13 -0.24 0.03 -0.08 -0.04 0.93 0.60 2h1dA1 LEU 67 HD23 -0.39 0.00 -0.10 -0.04 0.89 0.36 2h1dA1 ASN 68 H -0.10 0.69 0.43 -0.55 8.53 9.00 2h1dA1 ASN 68 HA -0.02 0.21 0.76 -0.75 4.76 4.96 2h1dA1 ASN 68 HB2 0.01 0.06 -0.06 -0.04 2.88 2.85 2h1dA1 ASN 68 HB3 0.03 -0.18 0.17 -0.04 2.79 2.77 2h1dA1 ASN 68 HD21 0.43 -0.03 -0.19 -0.04 7.03 7.20 2h1dA1 ASN 68 HD22 -0.09 -0.05 -0.16 -0.04 7.74 7.41 2h1dA1 PHE 69 H 0.27 0.90 0.46 -0.55 8.34 9.42 2h1dA1 PHE 69 HA 0.11 0.31 1.11 -0.75 4.62 5.40 2h1dA1 PHE 69 HB2 0.05 0.03 0.23 -0.04 3.15 3.42 2h1dA1 PHE 69 HB3 -0.01 -0.05 0.04 -0.04 3.06 3.01 2h1dA1 PHE 69 HD2 0.04 0.04 -0.05 -0.04 7.28 7.27 2h1dA1 PHE 69 HE2 -0.44 -0.08 -0.22 -0.04 7.38 6.60 2h1dA1 PHE 69 HZ -0.77 0.05 -0.23 -0.04 7.32 6.33 2h1dA1 TRP 70 H -0.02 0.61 0.30 -0.55 7.97 8.32 2h1dA1 TRP 70 HA -0.17 0.10 0.85 -0.75 4.62 4.64 2h1dA1 TRP 70 HB2 -0.24 -0.01 -0.03 -0.04 3.23 2.91 2h1dA1 TRP 70 HB3 0.09 0.04 -0.45 -0.04 3.23 2.87 2h1dA1 TRP 70 HD1 0.04 0.10 -0.51 -0.04 7.22 6.80 2h1dA1 TRP 70 HE1 0.08 0.25 -0.51 -0.04 10.20 9.98 2h1dA1 TRP 70 HE3 -0.81 0.10 -0.38 -0.04 7.59 6.45 2h1dA1 TRP 70 HZ2 0.11 0.04 -0.09 -0.04 7.44 7.46 2h1dA1 TRP 70 HZ3 -1.55 0.01 -0.25 -0.04 7.13 5.31 2h1dA1 TRP 70 HH2 0.03 0.03 -0.08 -0.04 7.19 7.13 2h1dA1 GLY 71 H -0.43 0.33 0.21 -0.55 8.43 8.00 2h1dA1 GLY 71 HA2 -1.19 0.09 0.66 -0.51 4.01 3.06 2h1dA1 GLY 71 HA3 -1.89 0.09 0.32 -0.51 4.01 2.02 2h1dA1 THR 72 H -0.62 0.16 0.08 -0.55 8.28 7.36 2h1dA1 THR 72 HA -0.94 0.15 0.26 -0.75 4.39 3.10 2h1dA1 THR 72 HB 0.05 0.09 0.10 -0.04 4.32 4.53 2h1dA1 THR 72 HG23 -0.12 0.01 -0.12 -0.04 1.22 0.95 2h1dA1 TRP 73 H -0.73 -0.02 -0.52 -0.55 7.97 6.15 2h1dA1 TRP 73 HA 0.01 0.26 0.83 -0.75 4.62 4.97 2h1dA1 TRP 73 HB2 -0.01 0.05 0.12 -0.04 3.23 3.34 2h1dA1 TRP 73 HB3 -0.03 -0.02 -0.01 -0.04 3.23 3.13 2h1dA1 TRP 73 HD1 -0.02 0.00 -0.28 -0.04 7.22 6.88 2h1dA1 TRP 73 HE1 -0.03 0.03 -0.08 -0.04 10.20 10.08 2h1dA1 TRP 73 HE3 -0.09 -0.02 -0.04 -0.04 7.59 7.40 2h1dA1 TRP 73 HZ2 -0.06 0.05 -0.05 -0.04 7.44 7.34 2h1dA1 TRP 73 HZ3 -0.14 0.00 -0.01 -0.04 7.13 6.94 2h1dA1 TRP 73 HH2 -0.12 0.14 0.01 -0.04 7.19 7.18 2h1dA1 CYS 74 H -0.52 0.40 -0.20 -0.55 8.50 7.63 2h1dA1 CYS 74 HA -0.01 0.13 0.66 -0.75 4.58 4.61 2h1dA1 CYS 74 HB2 -0.24 -0.08 0.15 -0.04 2.97 2.76 2h1dA1 CYS 74 HB3 -0.11 0.08 -0.01 -0.04 2.97 2.89 2h1dA1 GLU 75 H 0.04 0.23 0.21 -0.55 8.60 8.54 2h1dA1 GLU 75 HA 0.01 0.10 0.33 -0.75 4.29 3.98 2h1dA1 GLU 75 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2h1dA1 GLU 75 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 2h1dA1 GLU 75 HG2 0.07 0.02 0.17 -0.04 2.34 2.56 2h1dA1 GLU 75 HG3 0.05 0.02 0.07 -0.04 2.34 2.43 2h1dA1 PRO 76 HA -0.02 0.09 0.47 -0.51 4.44 4.47 2h1dA1 PRO 76 HB2 -0.00 0.06 -0.04 -0.04 2.28 2.26 2h1dA1 PRO 76 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 2h1dA1 PRO 76 HG2 0.01 0.16 0.10 -0.04 2.03 2.26 2h1dA1 PRO 76 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2h1dA1 PRO 76 HD2 -0.01 -0.01 0.01 -0.04 3.68 3.63 2h1dA1 PRO 76 HD3 0.02 0.11 0.18 -0.04 3.65 3.92 2h1dA1 CYS 77 H -0.12 0.25 -0.44 -0.55 8.50 7.64 2h1dA1 CYS 77 HA -0.13 0.03 0.37 -0.75 4.58 4.10 2h1dA1 CYS 77 HB2 -0.37 0.18 0.02 -0.04 2.97 2.76 2h1dA1 CYS 77 HB3 -1.11 -0.02 -0.00 -0.04 2.97 1.79 2h1dA1 LYS 78 H -0.20 0.35 -0.20 -0.55 8.42 7.82 2h1dA1 LYS 78 HA -1.36 0.06 0.47 -0.75 4.32 2.73 2h1dA1 LYS 78 HB2 -0.15 0.13 0.14 -0.04 1.87 1.95 2h1dA1 LYS 78 HB3 -0.28 -0.00 0.06 -0.04 1.79 1.52 2h1dA1 LYS 78 HG2 -0.34 -0.01 0.01 -0.04 1.46 1.08 2h1dA1 LYS 78 HG3 -0.05 0.06 0.01 -0.04 1.46 1.44 2h1dA1 LYS 78 HD2 0.05 -0.07 -0.04 -0.04 1.69 1.59 2h1dA1 LYS 78 HD3 0.15 -0.01 -0.01 -0.04 1.68 1.76 2h1dA1 LYS 78 HE2 0.34 -0.02 -0.02 -0.04 2.99 3.26 2h1dA1 LYS 78 HE3 0.20 0.08 -0.16 -0.04 2.99 3.07 2h1dA1 LYS 79 H -0.18 0.26 -0.34 -0.55 8.42 7.61 2h1dA1 LYS 79 HA -0.23 0.11 0.52 -0.75 4.32 3.98 2h1dA1 LYS 79 HB2 -0.08 0.12 0.19 -0.04 1.87 2.06 2h1dA1 LYS 79 HB3 -0.11 -0.05 0.05 -0.04 1.79 1.64 2h1dA1 LYS 79 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 2h1dA1 LYS 79 HG3 -0.05 0.01 -0.05 -0.04 1.46 1.32 2h1dA1 LYS 79 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2h1dA1 LYS 79 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2h1dA1 LYS 79 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 2h1dA1 LYS 79 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 2h1dA1 GLU 80 H -0.15 0.26 -0.08 -0.55 8.60 8.08 2h1dA1 GLU 80 HA -0.24 0.05 0.28 -0.75 4.29 3.63 2h1dA1 GLU 80 HB2 0.05 0.06 0.05 -0.04 2.09 2.21 2h1dA1 GLU 80 HB3 0.15 -0.05 -0.07 -0.04 1.99 1.97 2h1dA1 GLU 80 HG2 0.20 0.06 -0.01 -0.04 2.34 2.55 2h1dA1 GLU 80 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.30 2h1dA1 PHE 81 H 0.06 0.62 -0.02 -0.55 8.34 8.45 2h1dA1 PHE 81 HA 0.05 -0.05 0.45 -0.75 4.62 4.31 2h1dA1 PHE 81 HB2 -0.20 0.23 0.12 -0.04 3.15 3.26 2h1dA1 PHE 81 HB3 -0.05 0.04 -0.08 -0.04 3.06 2.94 2h1dA1 PHE 81 HD2 -0.16 -0.03 -0.13 -0.04 7.28 6.92 2h1dA1 PHE 81 HE2 -1.06 -0.03 -0.15 -0.04 7.38 6.11 2h1dA1 PHE 81 HZ -1.85 -0.06 -0.19 -0.04 7.32 5.19 2h1dA1 PRO 82 HA 0.07 0.20 0.53 -0.51 4.44 4.73 2h1dA1 PRO 82 HB2 -0.12 0.01 0.00 -0.04 2.28 2.13 2h1dA1 PRO 82 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 2h1dA1 PRO 82 HG2 -0.02 0.09 0.09 -0.04 2.03 2.16 2h1dA1 PRO 82 HG3 0.10 0.10 0.08 -0.04 2.03 2.26 2h1dA1 PRO 82 HD2 -0.22 0.10 -0.60 -0.04 3.68 2.92 2h1dA1 PRO 82 HD3 -0.05 0.08 0.01 -0.04 3.65 3.65 2h1dA1 TYR 83 H -0.16 0.28 -0.36 -0.55 8.29 7.50 2h1dA1 TYR 83 HA 0.03 0.04 0.52 -0.75 4.56 4.40 2h1dA1 TYR 83 HB2 0.02 0.21 0.08 -0.04 3.06 3.32 2h1dA1 TYR 83 HB3 0.01 -0.12 -0.03 -0.04 2.98 2.80 2h1dA1 TYR 83 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 2h1dA1 TYR 83 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 2h1dA1 MET 84 H 0.06 0.64 0.03 -0.55 8.47 8.66 2h1dA1 MET 84 HA -0.21 0.01 0.54 -0.75 4.52 4.11 2h1dA1 MET 84 HB2 -0.37 0.12 0.14 -0.04 2.15 2.00 2h1dA1 MET 84 HB3 -0.85 -0.04 -0.01 -0.04 2.03 1.08 2h1dA1 MET 84 HG2 -0.54 -0.03 -0.05 -0.04 2.63 1.97 2h1dA1 MET 84 HG3 -0.08 0.10 -0.01 -0.04 2.56 2.53 2h1dA1 MET 84 HE3 -1.00 -0.01 -0.10 -0.04 2.10 0.95 2h1dA1 ALA 85 H 0.20 0.65 -0.18 -0.55 8.40 8.52 2h1dA1 ALA 85 HA 0.36 -0.08 0.36 -0.75 4.34 4.22 2h1dA1 ALA 85 HB3 0.11 0.04 0.18 -0.04 1.41 1.70 2h1dA1 ASN 86 H 0.14 0.38 -0.23 -0.55 8.53 8.28 2h1dA1 ASN 86 HA 0.10 0.08 0.47 -0.75 4.76 4.66 2h1dA1 ASN 86 HB2 0.12 0.16 0.15 -0.04 2.88 3.27 2h1dA1 ASN 86 HB3 0.10 -0.01 0.11 -0.04 2.79 2.95 2h1dA1 ASN 86 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2h1dA1 ASN 86 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 2h1dA1 GLN 87 H 0.11 0.58 -0.06 -0.55 8.47 8.56 2h1dA1 GLN 87 HA 0.20 0.04 0.63 -0.75 4.36 4.47 2h1dA1 GLN 87 HB2 0.03 0.11 0.15 -0.04 2.15 2.40 2h1dA1 GLN 87 HB3 0.19 -0.02 -0.06 -0.04 2.02 2.09 2h1dA1 GLN 87 HG2 0.08 0.06 0.03 -0.04 2.40 2.54 2h1dA1 GLN 87 HG3 0.13 -0.06 -0.14 -0.04 2.39 2.29 2h1dA1 GLN 87 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.88 2h1dA1 GLN 87 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 2h1dA1 TYR 88 H 0.21 0.68 -0.25 -0.55 8.29 8.39 2h1dA1 TYR 88 HA 0.07 -0.04 0.46 -0.75 4.56 4.30 2h1dA1 TYR 88 HB2 0.01 0.18 0.10 -0.04 3.06 3.31 2h1dA1 TYR 88 HB3 0.10 0.17 0.03 -0.04 2.98 3.24 2h1dA1 TYR 88 HD2 0.04 0.03 -0.10 -0.04 7.15 7.07 2h1dA1 TYR 88 HE2 0.04 0.09 0.14 -0.04 6.85 7.08 2h1dA1 LYS 89 H 0.15 0.36 -0.36 -0.55 8.42 8.01 2h1dA1 LYS 89 HA -0.03 0.03 0.45 -0.75 4.32 4.02 2h1dA1 LYS 89 HB2 0.07 0.23 0.17 -0.04 1.87 2.31 2h1dA1 LYS 89 HB3 0.03 -0.05 0.04 -0.04 1.79 1.76 2h1dA1 LYS 89 HG2 0.04 -0.05 0.06 -0.04 1.46 1.47 2h1dA1 LYS 89 HG3 0.10 0.13 0.09 -0.04 1.46 1.74 2h1dA1 LYS 89 HD2 0.05 0.01 0.07 -0.04 1.69 1.77 2h1dA1 LYS 89 HD3 0.03 -0.06 0.02 -0.04 1.68 1.64 2h1dA1 LYS 89 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2h1dA1 LYS 89 HE3 0.07 0.01 -0.08 -0.04 2.99 2.95 2h1dA1 HIS 90 H 0.14 0.23 -0.35 -0.55 8.41 7.89 2h1dA1 HIS 90 HA -0.13 0.08 0.55 -0.75 4.63 4.38 2h1dA1 HIS 90 HB2 -0.07 -0.03 0.07 -0.04 3.26 3.19 2h1dA1 HIS 90 HB3 -0.11 0.14 0.17 -0.04 3.20 3.35 2h1dA1 HIS 90 HD2 -1.54 0.02 -0.13 -0.04 6.97 5.28 2h1dA1 HIS 90 HE1 -0.11 -0.02 -0.01 -0.04 7.75 7.56 2h1dA1 PHE 91 H 0.16 0.51 0.09 -0.55 8.34 8.54 2h1dA1 PHE 91 HA -0.15 0.10 0.62 -0.75 4.62 4.43 2h1dA1 PHE 91 HB2 0.01 0.07 0.01 -0.04 3.15 3.19 2h1dA1 PHE 91 HB3 -0.02 -0.02 -0.04 -0.04 3.06 2.95 2h1dA1 PHE 91 HD2 0.01 0.06 -0.04 -0.04 7.28 7.27 2h1dA1 PHE 91 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.11 2h1dA1 PHE 91 HZ -0.47 0.01 -0.04 -0.04 7.32 6.77 2h1dA1 LYS 92 H -0.20 0.56 -0.02 -0.55 8.42 8.21 2h1dA1 LYS 92 HA -0.12 0.29 0.52 -0.75 4.32 4.25 2h1dA1 LYS 92 HB2 -1.05 0.07 0.19 -0.04 1.87 1.04 2h1dA1 LYS 92 HB3 -0.35 0.01 0.09 -0.04 1.79 1.51 2h1dA1 LYS 92 HG2 -0.15 -0.03 -0.07 -0.04 1.46 1.16 2h1dA1 LYS 92 HG3 -0.23 -0.02 0.12 -0.04 1.46 1.28 2h1dA1 LYS 92 HD2 -0.48 0.00 0.04 -0.04 1.69 1.21 2h1dA1 LYS 92 HD3 -0.28 0.03 0.00 -0.04 1.68 1.39 2h1dA1 LYS 92 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 2h1dA1 LYS 92 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 2h1dA1 SER 93 H -0.16 0.23 -0.29 -0.55 8.46 7.70 2h1dA1 SER 93 HA -0.07 0.20 0.81 -0.75 4.49 4.67 2h1dA1 SER 93 HB2 -0.08 -0.02 0.15 -0.04 3.95 3.96 2h1dA1 SER 93 HB3 -0.09 -0.02 0.05 -0.04 3.93 3.83 2h1dA1 GLN 94 H -0.10 0.23 -0.40 -0.55 8.47 7.65 2h1dA1 GLN 94 HA -0.06 0.08 0.76 -0.75 4.36 4.39 2h1dA1 GLN 94 HB2 0.11 0.06 0.06 -0.04 2.15 2.35 2h1dA1 GLN 94 HB3 -0.00 -0.09 0.16 -0.04 2.02 2.05 2h1dA1 GLN 94 HG2 -0.33 0.05 0.12 -0.04 2.40 2.20 2h1dA1 GLN 94 HG3 -0.52 -0.05 0.04 -0.04 2.39 1.82 2h1dA1 GLN 94 HE21 -0.17 -0.05 -0.01 -0.04 6.97 6.69 2h1dA1 GLN 94 HE22 -0.20 0.01 -0.17 -0.04 7.69 7.29 2h1dA1 GLY 95 H -0.01 0.31 -0.38 -0.55 8.43 7.81 2h1dA1 GLY 95 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2h1dA1 GLY 95 HA3 0.02 0.09 0.70 -0.51 4.01 4.32 2h1dA1 VAL 96 H 0.08 0.40 0.00 -0.55 8.24 8.17 2h1dA1 VAL 96 HA 0.06 0.25 0.94 -0.75 4.13 4.63 2h1dA1 VAL 96 HB 0.13 -0.11 -0.06 -0.04 2.12 2.03 2h1dA1 VAL 96 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.63 2h1dA1 VAL 96 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 2h1dA1 GLU 97 H 0.08 0.96 0.27 -0.55 8.60 9.37 2h1dA1 GLU 97 HA 0.24 0.13 0.97 -0.75 4.29 4.87 2h1dA1 GLU 97 HB2 0.09 0.04 -0.06 -0.04 2.09 2.12 2h1dA1 GLU 97 HB3 0.08 0.03 0.03 -0.04 1.99 2.08 2h1dA1 GLU 97 HG2 0.08 -0.05 -0.09 -0.04 2.34 2.23 2h1dA1 GLU 97 HG3 0.09 0.13 -0.16 -0.04 2.34 2.36 2h1dA1 ILE 98 H 0.10 0.17 0.18 -0.55 8.25 8.15 2h1dA1 ILE 98 HA 0.01 0.22 0.97 -0.75 4.18 4.62 2h1dA1 ILE 98 HB -0.56 -0.05 0.12 -0.04 1.89 1.36 2h1dA1 ILE 98 HG12 -0.52 0.02 -0.02 -0.04 1.49 0.93 2h1dA1 ILE 98 HG13 -0.20 0.00 -0.23 -0.04 1.21 0.74 2h1dA1 ILE 98 HG23 -0.60 0.01 -0.17 -0.04 0.93 0.13 2h1dA1 ILE 98 HD13 -0.93 -0.01 -0.08 -0.04 0.88 -0.18 2h1dA1 VAL 99 H 0.01 0.60 0.09 -0.55 8.24 8.38 2h1dA1 VAL 99 HA 0.04 0.19 0.53 -0.75 4.13 4.13 2h1dA1 VAL 99 HB 0.05 -0.02 0.03 -0.04 2.12 2.14 2h1dA1 VAL 99 HG13 0.14 -0.03 -0.26 -0.04 0.97 0.78 2h1dA1 VAL 99 HG23 0.08 0.02 -0.30 -0.04 0.95 0.71 2h1dA1 ALA 100 H 0.06 0.64 0.11 -0.55 8.40 8.68 2h1dA1 ALA 100 HA 0.04 0.14 0.86 -0.75 4.34 4.62 2h1dA1 ALA 100 HB3 -0.13 -0.00 0.04 -0.04 1.41 1.28 2h1dA1 VAL 101 H -0.06 1.13 0.38 -0.55 8.24 9.14 2h1dA1 VAL 101 HA -0.03 0.02 0.52 -0.75 4.13 3.88 2h1dA1 VAL 101 HB -0.97 0.08 0.22 -0.04 2.12 1.40 2h1dA1 VAL 101 HG13 -0.23 -0.04 -0.21 -0.04 0.97 0.45 2h1dA1 VAL 101 HG23 -0.64 0.03 -0.16 -0.04 0.95 0.15 2h1dA1 ASN 102 H 0.01 0.63 0.37 -0.55 8.53 9.00 2h1dA1 ASN 102 HA -1.51 0.22 0.78 -0.75 4.76 3.50 2h1dA1 ASN 102 HB2 -0.75 0.05 0.06 -0.04 2.88 2.20 2h1dA1 ASN 102 HB3 -0.25 0.05 0.23 -0.04 2.79 2.78 2h1dA1 ASN 102 HD21 -0.95 -0.16 -0.04 -0.04 7.03 5.85 2h1dA1 ASN 102 HD22 -2.97 0.06 -0.12 -0.04 7.74 4.67 2h1dA1 VAL 103 H -0.57 0.70 0.36 -0.55 8.24 8.18 2h1dA1 VAL 103 HA -0.07 0.05 0.47 -0.75 4.13 3.83 2h1dA1 VAL 103 HB 0.03 0.03 0.13 -0.04 2.12 2.27 2h1dA1 VAL 103 HG13 0.00 0.05 0.03 -0.04 0.97 1.01 2h1dA1 VAL 103 HG23 -0.06 0.04 0.11 -0.04 0.95 0.99 2h1dA1 GLY 104 H -0.11 0.26 -0.04 -0.55 8.43 8.00 2h1dA1 GLY 104 HA2 -0.02 0.05 0.22 -0.51 4.01 3.75 2h1dA1 GLY 104 HA3 -0.00 0.15 0.27 -0.51 4.01 3.91 2h1dA1 GLU 105 H -0.13 -0.01 -0.25 -0.55 8.60 7.67 2h1dA1 GLU 105 HA 0.01 0.20 0.55 -0.75 4.29 4.30 2h1dA1 GLU 105 HB2 -0.15 -0.04 -0.04 -0.04 2.09 1.83 2h1dA1 GLU 105 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 2h1dA1 GLU 105 HG2 0.13 0.07 -0.01 -0.04 2.34 2.49 2h1dA1 GLU 105 HG3 0.10 0.11 -0.12 -0.04 2.34 2.38 2h1dA1 SER 106 H 0.02 0.10 0.17 -0.55 8.46 8.21 2h1dA1 SER 106 HA 0.01 0.16 0.31 -0.75 4.49 4.23 2h1dA1 SER 106 HB2 0.03 0.04 0.14 -0.04 3.95 4.11 2h1dA1 SER 106 HB3 0.02 0.15 0.17 -0.04 3.93 4.23 2h1dA1 LYS 107 H 0.03 0.22 0.18 -0.55 8.42 8.29 2h1dA1 LYS 107 HA 0.06 0.10 0.41 -0.75 4.32 4.14 2h1dA1 LYS 107 HB2 0.03 0.04 0.17 -0.04 1.87 2.07 2h1dA1 LYS 107 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 2h1dA1 LYS 107 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 2h1dA1 LYS 107 HG3 0.06 -0.01 0.11 -0.04 1.46 1.57 2h1dA1 LYS 107 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2h1dA1 LYS 107 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2h1dA1 LYS 107 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2h1dA1 LYS 107 HE3 0.03 0.18 -0.01 -0.04 2.99 3.14 2h1dA1 ILE 108 H 0.05 0.04 -0.30 -0.55 8.25 7.49 2h1dA1 ILE 108 HA 0.10 0.14 0.41 -0.75 4.18 4.08 2h1dA1 ILE 108 HB 0.06 -0.04 0.02 -0.04 1.89 1.88 2h1dA1 ILE 108 HG12 0.02 0.09 0.01 -0.04 1.49 1.56 2h1dA1 ILE 108 HG13 0.01 0.02 -0.02 -0.04 1.21 1.18 2h1dA1 ILE 108 HG23 0.07 0.03 -0.08 -0.04 0.93 0.91 2h1dA1 ILE 108 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87 2h1dA1 ALA 109 H 0.08 0.07 -0.11 -0.55 8.40 7.88 2h1dA1 ALA 109 HA 0.12 0.12 0.54 -0.75 4.34 4.37 2h1dA1 ALA 109 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 2h1dA1 VAL 110 H 0.10 0.51 -0.22 -0.55 8.24 8.08 2h1dA1 VAL 110 HA 0.30 -0.01 0.37 -0.75 4.13 4.04 2h1dA1 VAL 110 HB 0.15 0.15 0.06 -0.04 2.12 2.43 2h1dA1 VAL 110 HG13 0.37 0.00 -0.16 -0.04 0.97 1.14 2h1dA1 VAL 110 HG23 -0.06 -0.00 -0.13 -0.04 0.95 0.72 2h1dA1 HIS 111 H 0.24 0.52 -0.07 -0.55 8.41 8.56 2h1dA1 HIS 111 HA 0.11 0.02 0.32 -0.75 4.63 4.32 2h1dA1 HIS 111 HB2 0.07 0.05 0.14 -0.04 3.26 3.49 2h1dA1 HIS 111 HB3 0.07 0.02 0.19 -0.04 3.20 3.44 2h1dA1 HIS 111 HD2 0.04 0.02 0.03 -0.04 6.97 7.00 2h1dA1 HIS 111 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 2h1dA1 ASN 112 H 0.20 0.44 -0.35 -0.55 8.53 8.27 2h1dA1 ASN 112 HA -0.06 0.03 0.39 -0.75 4.76 4.37 2h1dA1 ASN 112 HB2 0.15 0.09 0.17 -0.04 2.88 3.24 2h1dA1 ASN 112 HB3 0.08 -0.03 0.01 -0.04 2.79 2.81 2h1dA1 ASN 112 HD21 0.10 -0.04 -0.02 -0.04 7.03 7.03 2h1dA1 ASN 112 HD22 0.10 -0.03 -0.00 -0.04 7.74 7.76 2h1dA1 PHE 113 H 0.33 0.47 -0.09 -0.55 8.34 8.51 2h1dA1 PHE 113 HA 0.15 0.03 0.50 -0.75 4.62 4.55 2h1dA1 PHE 113 HB2 0.22 0.01 0.13 -0.04 3.15 3.47 2h1dA1 PHE 113 HB3 0.33 0.05 0.13 -0.04 3.06 3.54 2h1dA1 PHE 113 HD2 0.07 0.03 -0.11 -0.04 7.28 7.23 2h1dA1 PHE 113 HE2 -0.72 0.05 -0.11 -0.04 7.38 6.56 2h1dA1 PHE 113 HZ -0.74 -0.06 -0.35 -0.04 7.32 6.13 2h1dA1 MET 114 H 0.22 0.60 -0.16 -0.55 8.47 8.58 2h1dA1 MET 114 HA 0.01 -0.02 0.30 -0.75 4.52 4.05 2h1dA1 MET 114 HB2 0.00 0.14 0.12 -0.04 2.15 2.38 2h1dA1 MET 114 HB3 -0.06 0.02 -0.02 -0.04 2.03 1.92 2h1dA1 MET 114 HG2 0.03 -0.05 -0.04 -0.04 2.63 2.54 2h1dA1 MET 114 HG3 0.29 0.06 -0.02 -0.04 2.56 2.85 2h1dA1 MET 114 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 2h1dA1 LYS 115 H -0.17 0.49 -0.09 -0.55 8.42 8.10 2h1dA1 LYS 115 HA -0.15 0.06 0.64 -0.75 4.32 4.12 2h1dA1 LYS 115 HB2 -0.35 0.03 0.14 -0.04 1.87 1.66 2h1dA1 LYS 115 HB3 -0.19 0.05 0.11 -0.04 1.79 1.72 2h1dA1 LYS 115 HG2 -0.12 0.01 -0.04 -0.04 1.46 1.27 2h1dA1 LYS 115 HG3 -0.11 -0.01 0.07 -0.04 1.46 1.37 2h1dA1 LYS 115 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 2h1dA1 LYS 115 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 2h1dA1 LYS 115 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 2h1dA1 LYS 115 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 2h1dA1 SER 116 H -0.19 0.52 -0.12 -0.55 8.46 8.12 2h1dA1 SER 116 HA -0.29 0.01 0.38 -0.75 4.49 3.84 2h1dA1 SER 116 HB2 -0.44 0.07 0.19 -0.04 3.95 3.73 2h1dA1 SER 116 HB3 -0.80 -0.05 0.01 -0.04 3.93 3.05 2h1dA1 TYR 117 H -0.29 0.48 -0.17 -0.55 8.29 7.77 2h1dA1 TYR 117 HA -0.19 0.21 0.90 -0.75 4.56 4.73 2h1dA1 TYR 117 HB2 -0.45 -0.01 0.01 -0.04 3.06 2.57 2h1dA1 TYR 117 HB3 -0.21 -0.04 0.12 -0.04 2.98 2.80 2h1dA1 TYR 117 HD2 -0.90 0.11 0.07 -0.04 7.15 6.39 2h1dA1 TYR 117 HE2 -0.35 -0.03 0.00 -0.04 6.85 6.43 2h1dA1 GLY 118 H -0.14 0.32 -0.47 -0.55 8.43 7.59 2h1dA1 GLY 118 HA2 -0.09 0.05 0.31 -0.51 4.01 3.77 2h1dA1 GLY 118 HA3 -0.06 -0.04 0.27 -0.51 4.01 3.67 2h1dA1 VAL 119 H -0.16 0.50 0.03 -0.55 8.24 8.06 2h1dA1 VAL 119 HA -0.56 0.06 0.60 -0.75 4.13 3.48 2h1dA1 VAL 119 HB -0.26 0.00 0.12 -0.04 2.12 1.94 2h1dA1 VAL 119 HG13 -1.02 -0.03 -0.14 -0.04 0.97 -0.26 2h1dA1 VAL 119 HG23 -0.25 -0.00 -0.16 -0.04 0.95 0.51 2h1dA1 ASN 120 H -0.51 0.10 0.17 -0.55 8.53 7.74 2h1dA1 ASN 120 HA -0.07 0.17 0.75 -0.75 4.76 4.85 2h1dA1 ASN 120 HB2 0.10 -0.01 0.12 -0.04 2.88 3.05 2h1dA1 ASN 120 HB3 0.00 0.05 -0.14 -0.04 2.79 2.66 2h1dA1 ASN 120 HD21 0.19 0.42 0.08 -0.04 7.03 7.68 2h1dA1 ASN 120 HD22 0.10 -0.04 -0.02 -0.04 7.74 7.73 2h1dA1 PHE 121 H -0.81 -0.01 -0.00 -0.55 8.34 6.96 2h1dA1 PHE 121 HA -0.36 0.29 0.94 -0.75 4.62 4.74 2h1dA1 PHE 121 HB2 -0.67 0.09 0.05 -0.04 3.15 2.59 2h1dA1 PHE 121 HB3 -1.35 0.05 -0.03 -0.04 3.06 1.69 2h1dA1 PHE 121 HD2 -0.36 0.11 -0.24 -0.04 7.28 6.75 2h1dA1 PHE 121 HE2 -0.69 0.06 -0.06 -0.04 7.38 6.66 2h1dA1 PHE 121 HZ -1.21 -0.03 -0.02 -0.04 7.32 6.03 2h1dA1 PRO 122 HA 0.05 -0.00 0.49 -0.51 4.44 4.46 2h1dA1 PRO 122 HB2 0.06 0.07 0.13 -0.04 2.28 2.49 2h1dA1 PRO 122 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 2h1dA1 PRO 122 HG2 0.10 0.12 0.15 -0.04 2.03 2.36 2h1dA1 PRO 122 HG3 0.11 0.03 0.08 -0.04 2.03 2.20 2h1dA1 PRO 122 HD2 -0.12 0.17 0.25 -0.04 3.68 3.94 2h1dA1 PRO 122 HD3 -0.07 0.16 0.28 -0.04 3.65 3.98 2h1dA1 VAL 123 H 0.08 0.13 0.22 -0.55 8.24 8.11 2h1dA1 VAL 123 HA 0.19 0.22 1.04 -0.75 4.13 4.82 2h1dA1 VAL 123 HB 0.16 -0.11 0.15 -0.04 2.12 2.28 2h1dA1 VAL 123 HG13 0.52 0.04 -0.07 -0.04 0.97 1.42 2h1dA1 VAL 123 HG23 0.06 0.05 -0.13 -0.04 0.95 0.88 2h1dA1 VAL 124 H 0.15 0.39 0.04 -0.55 8.24 8.28 2h1dA1 VAL 124 HA 0.10 0.26 0.99 -0.75 4.13 4.72 2h1dA1 VAL 124 HB 0.09 -0.06 -0.14 -0.04 2.12 1.97 2h1dA1 VAL 124 HG13 0.14 0.01 -0.37 -0.04 0.97 0.71 2h1dA1 VAL 124 HG23 0.02 -0.01 -0.27 -0.04 0.95 0.64 2h1dA1 LEU 125 H 0.05 0.43 0.19 -0.55 8.37 8.49 2h1dA1 LEU 125 HA -0.03 0.17 1.00 -0.75 4.35 4.75 2h1dA1 LEU 125 HB2 0.03 0.01 0.23 -0.04 1.64 1.86 2h1dA1 LEU 125 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 2h1dA1 LEU 125 HG 0.06 -0.03 -0.33 -0.04 1.64 1.30 2h1dA1 LEU 125 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2h1dA1 LEU 125 HD23 0.03 0.04 -0.11 -0.04 0.89 0.80 2h1dA1 ASP 126 H -0.07 0.61 0.18 -0.55 8.40 8.57 2h1dA1 ASP 126 HA -0.01 0.08 0.70 -0.75 4.63 4.65 2h1dA1 ASP 126 HB2 -0.04 0.11 0.03 -0.04 2.71 2.76 2h1dA1 ASP 126 HB3 -0.02 0.06 0.28 -0.04 2.70 2.97 2h1dA1 THR 127 H 0.01 0.38 0.05 -0.55 8.28 8.17 2h1dA1 THR 127 HA -0.01 0.07 0.14 -0.75 4.39 3.83 2h1dA1 THR 127 HB 0.01 0.06 0.02 -0.04 4.32 4.37 2h1dA1 THR 127 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 2h1dA1 ASP 128 H 0.01 -0.01 -0.08 -0.55 8.40 7.77 2h1dA1 ASP 128 HA 0.00 0.33 0.94 -0.75 4.63 5.15 2h1dA1 ASP 128 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 2h1dA1 ASP 128 HB3 0.01 0.02 0.02 -0.04 2.70 2.71 2h1dA1 ARG 129 H 0.01 0.15 -0.39 -0.55 8.46 7.68 2h1dA1 ARG 129 HA 0.01 -0.02 0.27 -0.75 4.34 3.85 2h1dA1 ARG 129 HB2 0.00 0.25 -0.17 -0.04 1.90 1.94 2h1dA1 ARG 129 HB3 0.00 -0.03 0.11 -0.04 1.80 1.84 2h1dA1 ARG 129 HG2 0.01 -0.01 -0.19 -0.04 1.67 1.44 2h1dA1 ARG 129 HG3 0.00 0.02 -0.38 -0.04 1.67 1.27 2h1dA1 ARG 129 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 2h1dA1 ARG 129 HD3 -0.00 0.03 -0.13 -0.04 3.22 3.08 2h1dA1 GLN 130 H 0.02 -0.04 -0.30 -0.55 8.47 7.60 2h1dA1 GLN 130 HA 0.01 0.23 0.54 -0.75 4.36 4.38 2h1dA1 GLN 130 HB2 0.02 -0.08 -0.01 -0.04 2.15 2.04 2h1dA1 GLN 130 HB3 0.04 0.03 -0.12 -0.04 2.02 1.93 2h1dA1 GLN 130 HG2 0.02 0.04 0.00 -0.04 2.40 2.42 2h1dA1 GLN 130 HG3 0.01 0.07 0.01 -0.04 2.39 2.44 2h1dA1 GLN 130 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 2h1dA1 GLN 130 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2h1dA1 VAL 131 H 0.04 -0.01 -0.05 -0.55 8.24 7.66 2h1dA1 VAL 131 HA 0.11 0.23 0.59 -0.75 4.13 4.30 2h1dA1 VAL 131 HB 0.03 -0.04 -0.04 -0.04 2.12 2.03 2h1dA1 VAL 131 HG13 -0.20 0.05 -0.13 -0.04 0.97 0.65 2h1dA1 VAL 131 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.80 2h1dA1 LEU 132 H 0.06 -0.03 -0.26 -0.55 8.37 7.60 2h1dA1 LEU 132 HA -0.55 0.08 0.32 -0.75 4.35 3.45 2h1dA1 LEU 132 HB2 -0.00 -0.08 0.05 -0.04 1.64 1.56 2h1dA1 LEU 132 HB3 -0.03 0.18 0.05 -0.04 1.64 1.80 2h1dA1 LEU 132 HG -0.14 0.04 -0.14 -0.04 1.64 1.36 2h1dA1 LEU 132 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 2h1dA1 LEU 132 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2h1dA1 ASP 133 H -0.02 0.22 -0.38 -0.55 8.40 7.67 2h1dA1 ASP 133 HA -0.04 0.09 0.39 -0.75 4.63 4.31 2h1dA1 ASP 133 HB2 -0.01 0.06 0.06 -0.04 2.71 2.78 2h1dA1 ASP 133 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 2h1dA1 ALA 134 H 0.01 0.28 -0.27 -0.55 8.40 7.87 2h1dA1 ALA 134 HA -0.06 0.05 0.57 -0.75 4.34 4.15 2h1dA1 ALA 134 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 2h1dA1 TYR 135 H 0.04 0.41 -0.26 -0.55 8.29 7.93 2h1dA1 TYR 135 HA -0.22 0.15 0.57 -0.75 4.56 4.31 2h1dA1 TYR 135 HB2 -0.52 -0.01 0.03 -0.04 3.06 2.52 2h1dA1 TYR 135 HB3 -0.43 -0.04 -0.01 -0.04 2.98 2.46 2h1dA1 TYR 135 HD2 -0.92 0.03 -0.07 -0.04 7.15 6.15 2h1dA1 TYR 135 HE2 -0.13 -0.01 -0.12 -0.04 6.85 6.55 2h1dA1 ASP 136 H -0.05 0.12 -0.59 -0.55 8.40 7.33 2h1dA1 ASP 136 HA -0.03 0.00 0.28 -0.75 4.63 4.13 2h1dA1 ASP 136 HB2 -0.03 0.02 -0.25 -0.04 2.71 2.41 2h1dA1 ASP 136 HB3 0.03 0.20 0.15 -0.04 2.70 3.04 2h1dA1 VAL 137 H -0.11 0.36 -0.07 -0.55 8.24 7.86 2h1dA1 VAL 137 HA 0.02 0.12 0.27 -0.75 4.13 3.78 2h1dA1 VAL 137 HB -0.30 -0.09 0.04 -0.04 2.12 1.74 2h1dA1 VAL 137 HG13 -0.06 -0.04 -0.28 -0.04 0.97 0.55 2h1dA1 VAL 137 HG23 -0.46 -0.02 -0.08 -0.04 0.95 0.35 2h1dA1 SER 138 H -0.01 0.24 0.05 -0.55 8.46 8.19 2h1dA1 SER 138 HA 0.01 -0.08 0.19 -0.75 4.49 3.85 2h1dA1 SER 138 HB2 0.01 -0.10 0.08 -0.04 3.95 3.90 2h1dA1 SER 138 HB3 -0.01 0.23 0.20 -0.04 3.93 4.32 2h1dA1 PRO 139 HA 0.03 0.03 0.24 -0.51 4.44 4.24 2h1dA1 PRO 139 HB2 0.04 0.06 0.13 -0.04 2.28 2.46 2h1dA1 PRO 139 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 2h1dA1 PRO 139 HG2 0.00 0.14 -0.09 -0.04 2.03 2.04 2h1dA1 PRO 139 HG3 0.01 -0.03 0.08 -0.04 2.03 2.04 2h1dA1 PRO 139 HD2 -0.02 0.12 0.13 -0.04 3.68 3.87 2h1dA1 PRO 139 HD3 -0.00 0.11 0.36 -0.04 3.65 4.07 2h1dA1 LEU 140 H 0.07 0.18 0.13 -0.55 8.37 8.20 2h1dA1 LEU 140 HA 0.05 0.18 0.63 -0.75 4.35 4.45 2h1dA1 LEU 140 HB2 0.12 -0.04 0.07 -0.04 1.64 1.75 2h1dA1 LEU 140 HB3 -0.04 -0.07 0.02 -0.04 1.64 1.52 2h1dA1 LEU 140 HG 0.09 0.00 -0.37 -0.04 1.64 1.32 2h1dA1 LEU 140 HD13 0.21 -0.02 -0.11 -0.04 0.93 0.97 2h1dA1 LEU 140 HD23 0.06 0.03 -0.18 -0.04 0.89 0.76 2h1dA1 PRO 141 HA 0.08 0.34 0.54 -0.51 4.44 4.90 2h1dA1 PRO 141 HB2 0.09 0.08 -0.10 -0.04 2.28 2.31 2h1dA1 PRO 141 HB3 0.11 -0.08 0.07 -0.04 2.02 2.08 2h1dA1 PRO 141 HG2 0.04 0.09 -0.09 -0.04 2.03 2.04 2h1dA1 PRO 141 HG3 0.04 -0.06 -0.06 -0.04 2.03 1.90 2h1dA1 PRO 141 HD2 0.02 0.10 0.37 -0.04 3.68 4.13 2h1dA1 PRO 141 HD3 -0.01 -0.05 0.15 -0.04 3.65 3.70 2h1dA1 THR 142 H 0.13 0.42 0.38 -0.55 8.28 8.65 2h1dA1 THR 142 HA -0.09 0.32 0.58 -0.75 4.39 4.45 2h1dA1 THR 142 HB 0.00 -0.11 0.06 -0.04 4.32 4.23 2h1dA1 THR 142 HG23 -0.38 0.02 -0.13 -0.04 1.22 0.69 2h1dA1 THR 143 H -0.26 0.69 0.30 -0.55 8.28 8.46 2h1dA1 THR 143 HA -0.16 0.30 0.96 -0.75 4.39 4.74 2h1dA1 THR 143 HB -0.32 -0.01 0.05 -0.04 4.32 4.00 2h1dA1 THR 143 HG23 -0.97 -0.01 -0.31 -0.04 1.22 -0.11 2h1dA1 PHE 144 H 0.05 0.75 0.38 -0.55 8.34 8.97 2h1dA1 PHE 144 HA -0.09 0.24 1.09 -0.75 4.62 5.11 2h1dA1 PHE 144 HB2 0.00 -0.06 0.13 -0.04 3.15 3.18 2h1dA1 PHE 144 HB3 0.07 0.04 -0.04 -0.04 3.06 3.09 2h1dA1 PHE 144 HD2 0.12 0.03 -0.06 -0.04 7.28 7.32 2h1dA1 PHE 144 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.28 2h1dA1 PHE 144 HZ 0.06 0.16 -0.12 -0.04 7.32 7.38 2h1dA1 LEU 145 H -0.05 0.71 0.31 -0.55 8.37 8.80 2h1dA1 LEU 145 HA -0.09 0.16 0.86 -0.75 4.35 4.52 2h1dA1 LEU 145 HB2 -0.09 -0.11 0.19 -0.04 1.64 1.59 2h1dA1 LEU 145 HB3 -0.05 0.10 -0.02 -0.04 1.64 1.63 2h1dA1 LEU 145 HG -0.34 -0.01 -0.17 -0.04 1.64 1.08 2h1dA1 LEU 145 HD13 -0.35 0.02 -0.08 -0.04 0.93 0.47 2h1dA1 LEU 145 HD23 -0.27 0.02 -0.20 -0.04 0.89 0.39 2h1dA1 ILE 146 H 0.03 0.66 0.31 -0.55 8.25 8.71 2h1dA1 ILE 146 HA 0.06 0.24 0.80 -0.75 4.18 4.53 2h1dA1 ILE 146 HB 0.06 0.01 0.16 -0.04 1.89 2.09 2h1dA1 ILE 146 HG12 0.13 0.00 -0.29 -0.04 1.49 1.30 2h1dA1 ILE 146 HG13 0.13 -0.07 -0.48 -0.04 1.21 0.74 2h1dA1 ILE 146 HG23 0.06 0.03 -0.29 -0.04 0.93 0.69 2h1dA1 ILE 146 HD13 0.13 -0.01 -0.11 -0.04 0.88 0.84 2h1dA1 ASN 147 H 0.03 0.65 0.30 -0.55 8.53 8.96 2h1dA1 ASN 147 HA 0.03 0.21 0.46 -0.75 4.76 4.70 2h1dA1 ASN 147 HB2 0.02 0.11 0.17 -0.04 2.88 3.14 2h1dA1 ASN 147 HB3 0.02 0.05 0.11 -0.04 2.79 2.94 2h1dA1 ASN 147 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 2h1dA1 ASN 147 HD22 0.02 0.09 -0.02 -0.04 7.74 7.79 2h1dA1 PRO 148 HA 0.02 0.32 0.31 -0.51 4.44 4.58 2h1dA1 PRO 148 HB2 0.02 -0.04 -0.00 -0.04 2.28 2.22 2h1dA1 PRO 148 HB3 0.02 0.08 -0.05 -0.04 2.02 2.03 2h1dA1 PRO 148 HG2 0.02 0.08 -0.04 -0.04 2.03 2.06 2h1dA1 PRO 148 HG3 0.03 0.11 -0.13 -0.04 2.03 1.99 2h1dA1 PRO 148 HD2 0.02 0.05 0.15 -0.04 3.68 3.85 2h1dA1 PRO 148 HD3 0.03 0.29 0.16 -0.04 3.65 4.09 2h1dA1 GLU 149 H 0.02 0.10 -0.36 -0.55 8.60 7.81 2h1dA1 GLU 149 HA 0.01 0.12 0.52 -0.75 4.29 4.18 2h1dA1 GLU 149 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.00 2h1dA1 GLU 149 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 2h1dA1 GLU 149 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2h1dA1 GLU 149 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2h1dA1 GLY 150 H 0.02 0.56 -0.52 -0.55 8.43 7.94 2h1dA1 GLY 150 HA2 0.02 0.10 0.19 -0.51 4.01 3.82 2h1dA1 GLY 150 HA3 0.01 0.01 0.32 -0.51 4.01 3.85 2h1dA1 LYS 151 H 0.02 0.00 -0.15 -0.55 8.42 7.74 2h1dA1 LYS 151 HA 0.02 0.26 1.07 -0.75 4.32 4.92 2h1dA1 LYS 151 HB2 0.02 -0.10 -0.15 -0.04 1.87 1.61 2h1dA1 LYS 151 HB3 0.02 0.25 -0.08 -0.04 1.79 1.94 2h1dA1 LYS 151 HG2 0.01 -0.02 -0.37 -0.04 1.46 1.04 2h1dA1 LYS 151 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.27 2h1dA1 LYS 151 HD2 0.01 0.09 -0.24 -0.04 1.69 1.51 2h1dA1 LYS 151 HD3 0.01 -0.01 -0.29 -0.04 1.68 1.35 2h1dA1 LYS 151 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 2h1dA1 LYS 151 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 2h1dA1 VAL 152 H 0.04 0.85 0.27 -0.55 8.24 8.85 2h1dA1 VAL 152 HA 0.09 0.07 0.41 -0.75 4.13 3.96 2h1dA1 VAL 152 HB 0.08 0.07 0.11 -0.04 2.12 2.34 2h1dA1 VAL 152 HG13 0.25 -0.04 -0.17 -0.04 0.97 0.98 2h1dA1 VAL 152 HG23 0.09 0.01 -0.12 -0.04 0.95 0.89 2h1dA1 VAL 153 H 0.04 0.73 0.50 -0.55 8.24 8.96 2h1dA1 VAL 153 HA 0.02 0.21 0.93 -0.75 4.13 4.53 2h1dA1 VAL 153 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 2h1dA1 VAL 153 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 2h1dA1 VAL 153 HG23 0.00 0.05 -0.10 -0.04 0.95 0.86 2h1dA1 LYS 154 H -0.01 0.26 0.22 -0.55 8.42 8.33 2h1dA1 LYS 154 HA -0.05 0.11 0.57 -0.75 4.32 4.19 2h1dA1 LYS 154 HB2 -0.09 0.07 -0.27 -0.04 1.87 1.54 2h1dA1 LYS 154 HB3 -0.22 -0.09 -0.05 -0.04 1.79 1.39 2h1dA1 LYS 154 HG2 -0.27 -0.00 -0.23 -0.04 1.46 0.92 2h1dA1 LYS 154 HG3 -0.10 0.02 0.09 -0.04 1.46 1.43 2h1dA1 LYS 154 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.59 2h1dA1 LYS 154 HD3 -0.31 -0.06 -0.09 -0.04 1.68 1.18 2h1dA1 LYS 154 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2h1dA1 LYS 154 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.97 2h1dA1 VAL 155 H -0.10 0.22 0.14 -0.55 8.24 7.95 2h1dA1 VAL 155 HA -0.34 0.26 1.13 -0.75 4.13 4.43 2h1dA1 VAL 155 HB -0.12 -0.03 0.12 -0.04 2.12 2.05 2h1dA1 VAL 155 HG13 -0.52 0.00 -0.12 -0.04 0.97 0.29 2h1dA1 VAL 155 HG23 0.08 0.01 -0.11 -0.04 0.95 0.88 2h1dA1 VAL 156 H -0.37 0.84 0.30 -0.55 8.24 8.46 2h1dA1 VAL 156 HA -0.17 0.23 1.20 -0.75 4.13 4.63 2h1dA1 VAL 156 HB -0.26 -0.10 0.05 -0.04 2.12 1.77 2h1dA1 VAL 156 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.71 2h1dA1 VAL 156 HG23 -0.63 -0.00 -0.20 -0.04 0.95 0.08 2h1dA1 THR 157 H -0.08 0.19 0.14 -0.55 8.28 7.98 2h1dA1 THR 157 HA -0.06 0.23 0.78 -0.75 4.39 4.59 2h1dA1 THR 157 HB -0.03 -0.04 0.14 -0.04 4.32 4.35 2h1dA1 THR 157 HG23 -0.09 0.02 -0.14 -0.04 1.22 0.97 2h1dA1 GLY 158 H 0.00 0.13 0.06 -0.55 8.43 8.07 2h1dA1 GLY 158 HA2 0.02 -0.04 0.36 -0.51 4.01 3.85 2h1dA1 GLY 158 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 2h1dA1 THR 159 H 0.04 0.06 0.13 -0.55 8.28 7.96 2h1dA1 THR 159 HA 0.06 0.00 0.02 -0.75 4.39 3.72 2h1dA1 THR 159 HB 0.05 0.01 0.10 -0.04 4.32 4.43 2h1dA1 THR 159 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.06 2h1dA1 MET 160 H 0.11 0.17 0.10 -0.55 8.47 8.30 2h1dA1 MET 160 HA 0.10 0.18 0.97 -0.75 4.52 5.03 2h1dA1 MET 160 HB2 0.18 -0.05 0.04 -0.04 2.15 2.28 2h1dA1 MET 160 HB3 0.17 0.00 -0.05 -0.04 2.03 2.12 2h1dA1 MET 160 HG2 0.25 0.11 -0.14 -0.04 2.63 2.81 2h1dA1 MET 160 HG3 0.15 0.11 -0.30 -0.04 2.56 2.48 2h1dA1 MET 160 HE3 0.22 -0.01 -0.17 -0.04 2.10 2.10 2h1dA1 THR 161 H 0.02 0.13 0.09 -0.55 8.28 7.97 2h1dA1 THR 161 HA 0.05 0.24 0.72 -0.75 4.39 4.65 2h1dA1 THR 161 HB -0.09 -0.06 0.19 -0.04 4.32 4.32 2h1dA1 THR 161 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 2h1dA1 GLU 162 H -0.37 0.21 0.15 -0.55 8.60 8.05 2h1dA1 GLU 162 HA -0.12 0.16 0.41 -0.75 4.29 3.98 2h1dA1 GLU 162 HB2 -1.01 0.06 0.11 -0.04 2.09 1.21 2h1dA1 GLU 162 HB3 -0.36 -0.00 0.07 -0.04 1.99 1.66 2h1dA1 GLU 162 HG2 -0.09 -0.02 -0.09 -0.04 2.34 2.10 2h1dA1 GLU 162 HG3 -0.05 0.06 0.07 -0.04 2.34 2.37 2h1dA1 SER 163 H -0.15 0.05 -0.09 -0.55 8.46 7.73 2h1dA1 SER 163 HA -0.08 0.14 0.49 -0.75 4.49 4.29 2h1dA1 SER 163 HB2 -0.10 -0.06 0.10 -0.04 3.95 3.85 2h1dA1 SER 163 HB3 -0.08 0.06 -0.05 -0.04 3.93 3.82 2h1dA1 MET 164 H -0.10 -0.01 -0.33 -0.55 8.47 7.48 2h1dA1 MET 164 HA -0.35 0.10 0.45 -0.75 4.52 3.97 2h1dA1 MET 164 HB2 -0.08 0.04 0.11 -0.04 2.15 2.18 2h1dA1 MET 164 HB3 -0.44 0.10 -0.01 -0.04 2.03 1.64 2h1dA1 MET 164 HG2 -0.16 0.10 0.02 -0.04 2.63 2.55 2h1dA1 MET 164 HG3 -0.10 -0.12 0.03 -0.04 2.56 2.33 2h1dA1 MET 164 HE3 0.10 0.07 0.05 -0.04 2.10 2.28 2h1dA1 ILE 165 H -0.03 0.44 -0.22 -0.55 8.25 7.88 2h1dA1 ILE 165 HA 0.21 0.03 0.26 -0.75 4.18 3.93 2h1dA1 ILE 165 HB 0.02 0.07 0.07 -0.04 1.89 2.01 2h1dA1 ILE 165 HG12 0.26 -0.02 -0.09 -0.04 1.49 1.60 2h1dA1 ILE 165 HG13 0.14 0.08 -0.07 -0.04 1.21 1.31 2h1dA1 ILE 165 HG23 -0.20 -0.00 -0.20 -0.04 0.93 0.48 2h1dA1 ILE 165 HD13 0.19 -0.03 -0.17 -0.04 0.88 0.83 2h1dA1 HIS 166 H 0.07 0.53 -0.25 -0.55 8.41 8.22 2h1dA1 HIS 166 HA 0.11 0.02 0.37 -0.75 4.63 4.38 2h1dA1 HIS 166 HB2 -0.01 0.05 0.15 -0.04 3.26 3.41 2h1dA1 HIS 166 HB3 -0.02 0.11 0.13 -0.04 3.20 3.38 2h1dA1 HIS 166 HD2 0.05 0.01 -0.15 -0.04 6.97 6.83 2h1dA1 HIS 166 HE1 -0.30 0.01 -0.02 -0.04 7.75 7.39 2h1dA1 ASP 167 H -0.01 0.45 -0.16 -0.55 8.40 8.13 2h1dA1 ASP 167 HA 0.03 0.02 0.30 -0.75 4.63 4.23 2h1dA1 ASP 167 HB2 -0.21 0.05 0.11 -0.04 2.71 2.62 2h1dA1 ASP 167 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.64 2h1dA1 TYR 168 H -0.11 0.64 -0.13 -0.55 8.29 8.14 2h1dA1 TYR 168 HA 0.01 0.02 0.33 -0.75 4.56 4.16 2h1dA1 TYR 168 HB2 0.17 0.05 0.05 -0.04 3.06 3.30 2h1dA1 TYR 168 HB3 0.09 -0.04 -0.07 -0.04 2.98 2.92 2h1dA1 TYR 168 HD2 0.07 -0.02 -0.16 -0.04 7.15 7.01 2h1dA1 TYR 168 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.73 2h1dA1 MET 169 H -0.10 0.56 -0.27 -0.55 8.47 8.11 2h1dA1 MET 169 HA -0.16 0.02 0.43 -0.75 4.52 4.06 2h1dA1 MET 169 HB2 -1.21 0.11 0.11 -0.04 2.15 1.12 2h1dA1 MET 169 HB3 -1.41 -0.05 -0.03 -0.04 2.03 0.51 2h1dA1 MET 169 HG2 -0.20 -0.05 -0.13 -0.04 2.63 2.21 2h1dA1 MET 169 HG3 -0.29 0.18 -0.02 -0.04 2.56 2.38 2h1dA1 MET 169 HE3 -0.89 -0.02 -0.10 -0.04 2.10 1.05 2h1dA1 ASN 170 H -0.19 0.49 -0.09 -0.55 8.53 8.20 2h1dA1 ASN 170 HA 0.12 -0.00 0.40 -0.75 4.76 4.51 2h1dA1 ASN 170 HB2 0.03 0.10 0.11 -0.04 2.88 3.07 2h1dA1 ASN 170 HB3 0.07 -0.02 -0.02 -0.04 2.79 2.78 2h1dA1 ASN 170 HD21 0.10 -0.07 -0.06 -0.04 7.03 6.97 2h1dA1 ASN 170 HD22 0.09 -0.03 -0.05 -0.04 7.74 7.71 2h1dA1 LEU 171 H 0.03 0.39 -0.37 -0.55 8.37 7.87 2h1dA1 LEU 171 HA 0.05 0.02 0.47 -0.75 4.35 4.13 2h1dA1 LEU 171 HB2 0.09 -0.07 0.05 -0.04 1.64 1.67 2h1dA1 LEU 171 HB3 0.09 0.20 0.14 -0.04 1.64 2.03 2h1dA1 LEU 171 HG 0.03 -0.01 -0.19 -0.04 1.64 1.43 2h1dA1 LEU 171 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 2h1dA1 LEU 171 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.83 2h1dA1 ILE 172 H -0.00 0.32 -0.42 -0.55 8.25 7.61 2h1dA1 ILE 172 HA 0.03 0.21 0.90 -0.75 4.18 4.56 2h1dA1 ILE 172 HB 0.03 -0.02 0.03 -0.04 1.89 1.88 2h1dA1 ILE 172 HG12 0.03 0.17 -0.03 -0.04 1.49 1.62 2h1dA1 ILE 172 HG13 0.01 0.09 -0.21 -0.04 1.21 1.05 2h1dA1 ILE 172 HG23 0.02 -0.05 -0.33 -0.04 0.93 0.53 2h1dA1 ILE 172 HD13 0.07 -0.08 -0.26 -0.04 0.88 0.57 2h1dA1 LYS 173 H 0.03 0.18 -0.20 -0.55 8.42 7.87 2h1dA1 LYS 173 HA 0.05 0.09 0.49 -0.75 4.32 4.21 2h1dA1 LYS 173 HB2 0.11 0.03 0.04 -0.04 1.87 2.02 2h1dA1 LYS 173 HB3 0.15 0.00 0.02 -0.04 1.79 1.92 2h1dA1 LYS 173 HG2 0.16 -0.06 0.10 -0.04 1.46 1.62 2h1dA1 LYS 173 HG3 0.08 0.12 0.01 -0.04 1.46 1.62 2h1dA1 LYS 173 HD2 0.06 -0.20 -0.07 -0.04 1.69 1.44 2h1dA1 LYS 173 HD3 0.12 0.01 0.01 -0.04 1.68 1.78 2h1dA1 LYS 173 HE2 0.14 0.01 0.02 -0.04 2.99 3.12 2h1dA1 LYS 173 HE3 0.06 0.00 -0.00 -0.04 2.99 3.01 2h1dA1 PRO 174 HA 0.02 0.02 0.46 -0.51 4.44 4.43 2h1dA1 PRO 174 HB2 0.02 -0.05 0.14 -0.04 2.28 2.35 2h1dA1 PRO 174 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 2h1dA1 PRO 174 HG2 0.02 0.02 0.34 -0.04 2.03 2.37 2h1dA1 PRO 174 HG3 0.02 0.11 0.30 -0.04 2.03 2.43 2h1dA1 PRO 174 HD2 0.05 0.26 0.24 -0.04 3.68 4.19 2h1dA1 PRO 174 HD3 0.04 0.08 0.32 -0.04 3.65 4.06 2h1dA1 GLY 175 H 0.03 0.09 -0.26 -0.55 8.43 7.75 2h1dA1 GLY 175 HA2 0.02 0.20 0.32 -0.51 4.01 4.04 2h1dA1 GLY 175 HA3 0.01 0.01 0.07 -0.51 4.01 3.59