============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 18 1.000 -10.242 3.952 7.581 -99.200 -91.000 TYR 22 0.840 -2.916 3.445 4.073 -99.200 -91.000 PHE 24 1.000 2.916 0.989 2.494 -99.200 -91.000 PHE 28 1.000 13.263 1.513 -7.263 -99.200 -91.000 TRP 40 1.040 6.801 2.693 -7.286 -99.200 -91.000 TRP6 40 1.020 7.442 0.676 -6.226 -99.200 -91.000 TYR 44 0.840 -9.642 -0.153 2.831 -99.200 -91.000 TYR 53 0.840 -18.129 -3.208 -0.407 -99.200 -91.000 PHE 72 1.000 9.287 5.074 -4.172 -99.200 -91.000 PHE 74 1.000 2.519 4.991 -3.468 -99.200 -91.000 TYR 102 0.840 9.215 0.079 -18.003 -99.200 -91.000 PHE 107 1.000 7.991 -3.934 -11.634 -99.200 -91.000 TYR 112 0.840 2.980 -5.048 3.561 -99.200 -91.000 TYR 113 0.840 -3.970 -11.395 5.717 -99.200 -91.000 TRP 142 1.040 -5.844 4.566 17.371 -99.200 -91.000 TRP6 142 1.020 -3.838 5.827 17.335 -99.200 -91.000 PHE 155 1.000 1.783 -10.358 -10.766 -99.200 -91.000 TRP 159 1.040 11.331 -5.860 -17.194 -99.200 -91.000 TRP6 159 1.020 10.847 -4.342 -15.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dzeA1 MET 1 HA 0.46 -0.15 0.22 -0.75 4.52 4.29 2dzeA1 SER 2 H 0.23 0.08 0.09 -0.55 8.46 8.32 2dzeA1 SER 2 HA -0.06 0.11 -0.08 -0.75 4.49 3.71 2dzeA1 SER 2 HB2 -0.12 0.00 0.02 -0.04 3.95 3.81 2dzeA1 SER 2 HB3 -0.01 0.03 0.09 -0.04 3.93 3.99 2dzeA1 ILE 3 H -1.48 0.04 -0.08 -0.55 8.25 6.18 2dzeA1 ILE 3 HA -0.55 0.08 0.46 -0.75 4.18 3.42 2dzeA1 ILE 3 HB -2.60 -0.03 0.07 -0.04 1.89 -0.70 2dzeA1 ILE 3 HG12 -0.54 0.04 -0.06 -0.04 1.49 0.89 2dzeA1 ILE 3 HG13 -1.08 -0.05 -0.01 -0.04 1.21 0.03 2dzeA1 ILE 3 HG23 -0.57 -0.03 -0.04 -0.04 0.93 0.24 2dzeA1 ILE 3 HD13 -0.37 0.01 -0.00 -0.04 0.88 0.47 2dzeA1 VAL 4 H -0.88 0.17 -0.05 -0.55 8.24 6.94 2dzeA1 VAL 4 HA -0.10 0.37 1.13 -0.75 4.13 4.77 2dzeA1 VAL 4 HB -0.28 -0.04 0.02 -0.04 2.12 1.78 2dzeA1 VAL 4 HG13 0.06 -0.00 -0.25 -0.04 0.97 0.73 2dzeA1 VAL 4 HG23 -0.35 -0.02 -0.15 -0.04 0.95 0.38 2dzeA1 ASN 5 H 0.14 0.55 0.25 -0.55 8.53 8.92 2dzeA1 ASN 5 HA 0.18 0.18 0.92 -0.75 4.76 5.28 2dzeA1 ASN 5 HB2 0.08 -0.07 0.04 -0.04 2.88 2.89 2dzeA1 ASN 5 HB3 0.10 0.05 -0.04 -0.04 2.79 2.86 2dzeA1 ASN 5 HD21 -0.04 0.09 -0.15 -0.04 7.03 6.89 2dzeA1 ASN 5 HD22 -0.01 -0.09 -0.13 -0.04 7.74 7.48 2dzeA1 ILE 6 H 0.24 0.19 0.08 -0.55 8.25 8.20 2dzeA1 ILE 6 HA 0.39 0.04 0.74 -0.75 4.18 4.59 2dzeA1 ILE 6 HB 0.20 0.01 0.06 -0.04 1.89 2.12 2dzeA1 ILE 6 HG12 0.56 0.00 -0.11 -0.04 1.49 1.90 2dzeA1 ILE 6 HG13 0.31 -0.01 -0.06 -0.04 1.21 1.40 2dzeA1 ILE 6 HG23 0.24 0.02 -0.24 -0.04 0.93 0.91 2dzeA1 ILE 6 HD13 0.30 -0.00 -0.14 -0.04 0.88 1.00 2dzeA1 LEU 7 H 0.23 0.62 0.52 -0.55 8.37 9.19 2dzeA1 LEU 7 HA 0.10 0.14 0.66 -0.75 4.35 4.50 2dzeA1 LEU 7 HB2 0.10 -0.00 -0.10 -0.04 1.64 1.60 2dzeA1 LEU 7 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 2dzeA1 LEU 7 HG 0.14 0.06 -0.17 -0.04 1.64 1.63 2dzeA1 LEU 7 HD13 0.06 -0.01 -0.27 -0.04 0.93 0.67 2dzeA1 LEU 7 HD23 0.07 0.01 -0.11 -0.04 0.89 0.81 2dzeA1 SER 8 H 0.14 0.53 0.33 -0.55 8.46 8.91 2dzeA1 SER 8 HA 0.08 0.17 0.79 -0.75 4.49 4.78 2dzeA1 SER 8 HB2 0.05 0.10 -0.23 -0.04 3.95 3.83 2dzeA1 SER 8 HB3 0.05 -0.09 -0.02 -0.04 3.93 3.83 2dzeA1 VAL 9 H 0.10 0.29 0.13 -0.55 8.24 8.20 2dzeA1 VAL 9 HA 0.07 0.27 0.85 -0.75 4.13 4.56 2dzeA1 VAL 9 HB 0.24 0.02 0.08 -0.04 2.12 2.42 2dzeA1 VAL 9 HG13 0.31 -0.02 -0.23 -0.04 0.97 1.00 2dzeA1 VAL 9 HG23 0.18 -0.01 -0.21 -0.04 0.95 0.87 2dzeA1 ASN 10 H 0.01 0.77 0.28 -0.55 8.53 9.05 2dzeA1 ASN 10 HA -0.03 0.21 1.03 -0.75 4.76 5.22 2dzeA1 ASN 10 HB2 -0.03 0.00 0.08 -0.04 2.88 2.89 2dzeA1 ASN 10 HB3 -0.05 0.04 -0.12 -0.04 2.79 2.62 2dzeA1 ASN 10 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 2dzeA1 ASN 10 HD22 -0.01 -0.02 -0.11 -0.04 7.74 7.56 2dzeA1 VAL 11 H -0.16 0.20 0.10 -0.55 8.24 7.83 2dzeA1 VAL 11 HA -0.49 0.20 0.97 -0.75 4.13 4.05 2dzeA1 VAL 11 HB -0.24 0.01 0.08 -0.04 2.12 1.92 2dzeA1 VAL 11 HG13 -0.37 -0.03 -0.16 -0.04 0.97 0.37 2dzeA1 VAL 11 HG23 -0.63 -0.00 -0.06 -0.04 0.95 0.21 2dzeA1 LEU 12 H -0.21 0.63 0.28 -0.55 8.37 8.53 2dzeA1 LEU 12 HA -0.08 0.05 0.28 -0.75 4.35 3.84 2dzeA1 LEU 12 HB2 -0.09 0.00 0.07 -0.04 1.64 1.58 2dzeA1 LEU 12 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.50 2dzeA1 LEU 12 HG -0.09 0.01 -0.09 -0.04 1.64 1.42 2dzeA1 LEU 12 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 2dzeA1 LEU 12 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.69 2dzeA1 ASN 13 H -0.14 0.11 -0.13 -0.55 8.53 7.81 2dzeA1 ASN 13 HA -0.04 0.18 0.82 -0.75 4.76 4.96 2dzeA1 ASN 13 HB2 -0.04 0.03 0.03 -0.04 2.88 2.86 2dzeA1 ASN 13 HB3 -0.05 -0.02 -0.07 -0.04 2.79 2.61 2dzeA1 ASN 13 HD21 -0.15 0.29 0.05 -0.04 7.03 7.18 2dzeA1 ASN 13 HD22 -0.10 -0.06 -0.01 -0.04 7.74 7.52 2dzeA1 ASN 14 H -0.02 0.28 0.02 -0.55 8.53 8.27 2dzeA1 ASN 14 HA -0.00 -0.02 0.60 -0.75 4.76 4.58 2dzeA1 ASN 14 HB2 -0.10 -0.03 -0.52 -0.04 2.88 2.18 2dzeA1 ASN 14 HB3 -0.05 0.05 0.01 -0.04 2.79 2.75 2dzeA1 ASN 14 HD21 -0.02 0.36 0.14 -0.04 7.03 7.46 2dzeA1 ASN 14 HD22 -0.05 -0.01 0.01 -0.04 7.74 7.65 2dzeA1 PRO 15 HA 0.07 0.05 0.51 -0.51 4.44 4.56 2dzeA1 PRO 15 HB2 0.24 0.06 0.01 -0.04 2.28 2.55 2dzeA1 PRO 15 HB3 0.05 -0.04 0.09 -0.04 2.02 2.08 2dzeA1 PRO 15 HG2 0.01 -0.00 -0.09 -0.04 2.03 1.91 2dzeA1 PRO 15 HG3 -0.13 -0.01 0.03 -0.04 2.03 1.88 2dzeA1 PRO 15 HD2 -0.01 0.11 0.29 -0.04 3.68 4.03 2dzeA1 PRO 15 HD3 -0.02 0.06 0.29 -0.04 3.65 3.93 2dzeA1 ALA 16 H 0.21 0.62 0.34 -0.55 8.40 9.02 2dzeA1 ALA 16 HA 0.19 0.08 0.63 -0.75 4.34 4.49 2dzeA1 ALA 16 HB3 -0.08 0.03 -0.11 -0.04 1.41 1.21 2dzeA1 LYS 17 H -0.31 0.12 0.15 -0.55 8.42 7.82 2dzeA1 LYS 17 HA -0.66 0.20 0.79 -0.75 4.32 3.90 2dzeA1 LYS 17 HB2 -0.34 -0.04 0.11 -0.04 1.87 1.57 2dzeA1 LYS 17 HB3 -0.35 -0.04 0.08 -0.04 1.79 1.44 2dzeA1 LYS 17 HG2 -1.12 -0.05 0.05 -0.04 1.46 0.30 2dzeA1 LYS 17 HG3 -0.50 -0.00 0.05 -0.04 1.46 0.97 2dzeA1 LYS 17 HD2 -0.61 0.04 0.01 -0.04 1.69 1.09 2dzeA1 LYS 17 HD3 -1.83 0.01 -0.09 -0.04 1.68 -0.26 2dzeA1 LYS 17 HE2 -0.50 -0.00 0.06 -0.04 2.99 2.51 2dzeA1 LYS 17 HE3 -0.96 -0.08 -0.01 -0.04 2.99 1.89 2dzeA1 PHE 18 H -0.06 0.71 0.32 -0.55 8.34 8.76 2dzeA1 PHE 18 HA -0.11 0.04 0.27 -0.75 4.62 4.07 2dzeA1 PHE 18 HB2 -0.07 -0.02 0.02 -0.04 3.15 3.05 2dzeA1 PHE 18 HB3 -0.12 -0.02 0.14 -0.04 3.06 3.02 2dzeA1 PHE 18 HD2 -0.04 -0.01 -0.21 -0.04 7.28 6.99 2dzeA1 PHE 18 HE2 -0.03 0.08 -0.11 -0.04 7.38 7.28 2dzeA1 PHE 18 HZ -0.24 -0.02 -0.14 -0.04 7.32 6.87 2dzeA1 SER 19 H -0.03 0.03 -0.24 -0.55 8.46 7.68 2dzeA1 SER 19 HA -0.09 0.17 0.45 -0.75 4.49 4.26 2dzeA1 SER 19 HB2 -0.07 -0.04 -0.04 -0.04 3.95 3.77 2dzeA1 SER 19 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 2dzeA1 ASP 20 H -0.23 0.36 -0.45 -0.55 8.40 7.53 2dzeA1 ASP 20 HA -0.15 0.05 0.66 -0.75 4.63 4.43 2dzeA1 ASP 20 HB2 -0.24 0.14 0.08 -0.04 2.71 2.65 2dzeA1 ASP 20 HB3 -0.17 0.12 -0.03 -0.04 2.70 2.57 2dzeA1 PRO 21 HA -0.14 0.12 0.45 -0.51 4.44 4.37 2dzeA1 PRO 21 HB2 -0.03 -0.07 -0.11 -0.04 2.28 2.02 2dzeA1 PRO 21 HB3 -0.00 0.05 -0.09 -0.04 2.02 1.94 2dzeA1 PRO 21 HG2 -0.03 -0.04 0.04 -0.04 2.03 1.96 2dzeA1 PRO 21 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 2dzeA1 PRO 21 HD2 -0.09 -0.00 0.20 -0.04 3.68 3.75 2dzeA1 PRO 21 HD3 -0.10 0.22 0.30 -0.04 3.65 4.04 2dzeA1 TYR 22 H 0.12 0.55 0.23 -0.55 8.29 8.64 2dzeA1 TYR 22 HA -0.09 0.10 0.46 -0.75 4.56 4.27 2dzeA1 TYR 22 HB2 0.00 -0.09 0.09 -0.04 3.06 3.03 2dzeA1 TYR 22 HB3 0.17 -0.05 -0.03 -0.04 2.98 3.03 2dzeA1 TYR 22 HD2 -0.04 0.05 -0.12 -0.04 7.15 7.00 2dzeA1 TYR 22 HE2 -0.08 -0.03 -0.03 -0.04 6.85 6.67 2dzeA1 LYS 23 H -0.11 0.17 0.18 -0.55 8.42 8.11 2dzeA1 LYS 23 HA 0.05 0.30 0.84 -0.75 4.32 4.76 2dzeA1 LYS 23 HB2 -0.08 -0.12 0.14 -0.04 1.87 1.76 2dzeA1 LYS 23 HB3 -0.03 -0.02 -0.10 -0.04 1.79 1.60 2dzeA1 LYS 23 HG2 0.01 0.05 -0.12 -0.04 1.46 1.36 2dzeA1 LYS 23 HG3 -0.03 0.12 -0.34 -0.04 1.46 1.16 2dzeA1 LYS 23 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.53 2dzeA1 LYS 23 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.50 2dzeA1 LYS 23 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 2dzeA1 LYS 23 HE3 -0.01 0.06 -0.11 -0.04 2.99 2.89 2dzeA1 PHE 24 H 0.17 0.72 0.15 -0.55 8.34 8.82 2dzeA1 PHE 24 HA -0.10 0.24 0.95 -0.75 4.62 4.95 2dzeA1 PHE 24 HB2 -0.14 0.02 0.14 -0.04 3.15 3.13 2dzeA1 PHE 24 HB3 -0.13 0.01 -0.08 -0.04 3.06 2.82 2dzeA1 PHE 24 HD2 -0.14 0.05 -0.19 -0.04 7.28 6.96 2dzeA1 PHE 24 HE2 -0.29 0.02 -0.14 -0.04 7.38 6.93 2dzeA1 PHE 24 HZ -0.20 0.00 -0.13 -0.04 7.32 6.95 2dzeA1 GLU 25 H -0.07 0.73 0.35 -0.55 8.60 9.06 2dzeA1 GLU 25 HA -0.19 0.23 1.08 -0.75 4.29 4.65 2dzeA1 GLU 25 HB2 -0.07 -0.03 0.03 -0.04 2.09 1.97 2dzeA1 GLU 25 HB3 -0.06 -0.03 0.13 -0.04 1.99 1.99 2dzeA1 GLU 25 HG2 -0.07 -0.02 -0.25 -0.04 2.34 1.96 2dzeA1 GLU 25 HG3 -0.09 0.05 -0.10 -0.04 2.34 2.16 2dzeA1 ILE 26 H -0.43 0.74 0.39 -0.55 8.25 8.40 2dzeA1 ILE 26 HA -0.07 0.33 1.06 -0.75 4.18 4.74 2dzeA1 ILE 26 HB -1.12 -0.03 0.04 -0.04 1.89 0.74 2dzeA1 ILE 26 HG12 -0.10 0.04 -0.18 -0.04 1.49 1.20 2dzeA1 ILE 26 HG13 -0.27 -0.12 -0.65 -0.04 1.21 0.13 2dzeA1 ILE 26 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 2dzeA1 ILE 26 HD13 -0.59 -0.01 -0.11 -0.04 0.88 0.13 2dzeA1 THR 27 H 0.06 0.66 0.40 -0.55 8.28 8.85 2dzeA1 THR 27 HA 0.01 0.38 1.14 -0.75 4.39 5.17 2dzeA1 THR 27 HB 0.05 -0.12 0.12 -0.04 4.32 4.33 2dzeA1 THR 27 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.16 2dzeA1 PHE 28 H -0.16 0.66 0.40 -0.55 8.34 8.70 2dzeA1 PHE 28 HA 0.15 0.03 0.95 -0.75 4.62 5.00 2dzeA1 PHE 28 HB2 0.27 0.10 -0.12 -0.04 3.15 3.36 2dzeA1 PHE 28 HB3 0.37 -0.05 -0.21 -0.04 3.06 3.12 2dzeA1 PHE 28 HD2 0.32 0.05 -0.40 -0.04 7.28 7.20 2dzeA1 PHE 28 HE2 0.27 0.02 -0.21 -0.04 7.38 7.41 2dzeA1 PHE 28 HZ 0.18 -0.01 -0.15 -0.04 7.32 7.30 2dzeA1 GLU 29 H 0.31 0.69 0.36 -0.55 8.60 9.41 2dzeA1 GLU 29 HA 0.04 0.35 0.85 -0.75 4.29 4.77 2dzeA1 GLU 29 HB2 0.03 -0.02 -0.07 -0.04 2.09 2.00 2dzeA1 GLU 29 HB3 0.05 -0.03 -0.10 -0.04 1.99 1.87 2dzeA1 GLU 29 HG2 0.11 0.10 0.09 -0.04 2.34 2.59 2dzeA1 GLU 29 HG3 0.06 -0.04 -0.04 -0.04 2.34 2.28 2dzeA1 CYS 30 H 0.06 0.65 0.23 -0.55 8.50 8.89 2dzeA1 CYS 30 HA 0.02 0.27 1.05 -0.75 4.58 5.16 2dzeA1 CYS 30 HB2 0.30 -0.05 -0.08 -0.04 2.97 3.09 2dzeA1 CYS 30 HB3 0.07 0.18 0.14 -0.04 2.97 3.32 2dzeA1 LEU 31 H -0.15 0.77 0.31 -0.55 8.37 8.76 2dzeA1 LEU 31 HA -0.06 0.02 0.48 -0.75 4.35 4.04 2dzeA1 LEU 31 HB2 -0.18 0.06 0.16 -0.04 1.64 1.65 2dzeA1 LEU 31 HB3 -0.10 -0.05 0.09 -0.04 1.64 1.53 2dzeA1 LEU 31 HG -0.08 0.08 -0.04 -0.04 1.64 1.56 2dzeA1 LEU 31 HD13 -0.07 0.04 0.00 -0.04 0.93 0.86 2dzeA1 LEU 31 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.70 2dzeA1 GLU 32 H -0.18 0.21 0.01 -0.55 8.60 8.10 2dzeA1 GLU 32 HA -0.08 0.17 0.78 -0.75 4.29 4.41 2dzeA1 GLU 32 HB2 -0.20 -0.11 -0.05 -0.04 2.09 1.69 2dzeA1 GLU 32 HB3 -0.14 0.13 -0.09 -0.04 1.99 1.85 2dzeA1 GLU 32 HG2 -0.07 0.00 0.08 -0.04 2.34 2.31 2dzeA1 GLU 32 HG3 -0.09 0.11 -0.01 -0.04 2.34 2.31 2dzeA1 PRO 33 HA -0.02 0.11 0.51 -0.51 4.44 4.53 2dzeA1 PRO 33 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.17 2dzeA1 PRO 33 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 2dzeA1 PRO 33 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 2dzeA1 PRO 33 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 2dzeA1 PRO 33 HD2 -0.05 0.11 0.26 -0.04 3.68 3.95 2dzeA1 PRO 33 HD3 -0.03 0.14 0.12 -0.04 3.65 3.83 2dzeA1 LEU 34 H 0.01 0.26 0.19 -0.55 8.37 8.29 2dzeA1 LEU 34 HA 0.03 0.09 0.87 -0.75 4.35 4.58 2dzeA1 LEU 34 HB2 0.05 0.05 0.10 -0.04 1.64 1.81 2dzeA1 LEU 34 HB3 0.12 -0.08 0.02 -0.04 1.64 1.66 2dzeA1 LEU 34 HG -0.17 0.20 -0.41 -0.04 1.64 1.22 2dzeA1 LEU 34 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 2dzeA1 LEU 34 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.36 2dzeA1 LYS 35 H 0.20 0.12 0.11 -0.55 8.42 8.30 2dzeA1 LYS 35 HA 0.08 0.08 0.43 -0.75 4.32 4.16 2dzeA1 LYS 35 HB2 0.16 -0.04 0.10 -0.04 1.87 2.05 2dzeA1 LYS 35 HB3 0.06 0.01 -0.05 -0.04 1.79 1.77 2dzeA1 LYS 35 HG2 0.05 0.02 0.04 -0.04 1.46 1.52 2dzeA1 LYS 35 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 2dzeA1 LYS 35 HD2 0.09 -0.01 0.03 -0.04 1.69 1.76 2dzeA1 LYS 35 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 2dzeA1 LYS 35 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2dzeA1 LYS 35 HE3 0.05 0.05 0.02 -0.04 2.99 3.07 2dzeA1 SER 36 H 0.38 0.02 -0.16 -0.55 8.46 8.15 2dzeA1 SER 36 HA 0.04 0.26 0.88 -0.75 4.49 4.92 2dzeA1 SER 36 HB2 -0.40 0.01 -0.01 -0.04 3.95 3.51 2dzeA1 SER 36 HB3 -0.13 -0.06 0.13 -0.04 3.93 3.83 2dzeA1 ASP 37 H 0.00 0.07 0.12 -0.55 8.40 8.04 2dzeA1 ASP 37 HA 0.09 0.13 0.61 -0.75 4.63 4.71 2dzeA1 ASP 37 HB2 -0.01 -0.10 -0.04 -0.04 2.71 2.52 2dzeA1 ASP 37 HB3 0.03 0.13 -0.05 -0.04 2.70 2.76 2dzeA1 LEU 38 H 0.10 0.54 0.36 -0.55 8.37 8.82 2dzeA1 LEU 38 HA 0.09 0.17 0.93 -0.75 4.35 4.79 2dzeA1 LEU 38 HB2 0.08 -0.01 0.13 -0.04 1.64 1.80 2dzeA1 LEU 38 HB3 -0.34 -0.01 -0.01 -0.04 1.64 1.25 2dzeA1 LEU 38 HG 0.11 0.01 -0.01 -0.04 1.64 1.71 2dzeA1 LEU 38 HD13 -0.15 0.00 -0.10 -0.04 0.93 0.64 2dzeA1 LEU 38 HD23 0.20 0.00 -0.08 -0.04 0.89 0.96 2dzeA1 GLU 39 H -0.13 0.67 0.30 -0.55 8.60 8.89 2dzeA1 GLU 39 HA -0.04 0.26 1.00 -0.75 4.29 4.76 2dzeA1 GLU 39 HB2 -0.07 -0.03 -0.08 -0.04 2.09 1.87 2dzeA1 GLU 39 HB3 -0.11 -0.10 0.12 -0.04 1.99 1.87 2dzeA1 GLU 39 HG2 -0.05 0.01 -0.30 -0.04 2.34 1.96 2dzeA1 GLU 39 HG3 -0.03 0.06 -0.16 -0.04 2.34 2.17 2dzeA1 TRP 40 H 0.13 0.78 0.29 -0.55 7.97 8.62 2dzeA1 TRP 40 HA -0.02 0.27 0.99 -0.75 4.62 5.10 2dzeA1 TRP 40 HB2 -0.49 -0.02 0.14 -0.04 3.23 2.82 2dzeA1 TRP 40 HB3 -0.02 0.03 0.05 -0.04 3.23 3.24 2dzeA1 TRP 40 HD1 -0.25 0.12 -0.11 -0.04 7.22 6.94 2dzeA1 TRP 40 HE1 -0.23 -0.00 -0.13 -0.04 10.20 9.79 2dzeA1 TRP 40 HE3 0.15 0.09 -0.10 -0.04 7.59 7.69 2dzeA1 TRP 40 HZ2 -0.34 0.00 -0.18 -0.04 7.44 6.88 2dzeA1 TRP 40 HZ3 0.07 0.00 -0.22 -0.04 7.13 6.94 2dzeA1 TRP 40 HH2 0.11 -0.01 -0.18 -0.04 7.19 7.07 2dzeA1 LYS 41 H 0.34 0.58 0.42 -0.55 8.42 9.20 2dzeA1 LYS 41 HA 0.34 0.26 1.06 -0.75 4.32 5.22 2dzeA1 LYS 41 HB2 0.06 -0.01 -0.22 -0.04 1.87 1.65 2dzeA1 LYS 41 HB3 0.06 -0.06 -0.01 -0.04 1.79 1.74 2dzeA1 LYS 41 HG2 0.06 -0.03 -0.27 -0.04 1.46 1.18 2dzeA1 LYS 41 HG3 0.10 0.12 0.07 -0.04 1.46 1.70 2dzeA1 LYS 41 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 2dzeA1 LYS 41 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.54 2dzeA1 LYS 41 HE2 -0.03 -0.02 -0.15 -0.04 2.99 2.74 2dzeA1 LYS 41 HE3 -0.02 -0.01 -0.15 -0.04 2.99 2.78 2dzeA1 LEU 42 H 0.17 0.49 0.34 -0.55 8.37 8.83 2dzeA1 LEU 42 HA -0.10 0.38 1.00 -0.75 4.35 4.88 2dzeA1 LEU 42 HB2 -0.33 -0.05 0.11 -0.04 1.64 1.33 2dzeA1 LEU 42 HB3 -0.34 0.02 -0.03 -0.04 1.64 1.25 2dzeA1 LEU 42 HG -0.51 0.02 -0.12 -0.04 1.64 0.98 2dzeA1 LEU 42 HD13 -1.18 -0.00 -0.17 -0.04 0.93 -0.47 2dzeA1 LEU 42 HD23 -0.71 0.03 -0.11 -0.04 0.89 0.06 2dzeA1 THR 43 H -0.07 0.54 0.31 -0.55 8.28 8.51 2dzeA1 THR 43 HA 0.02 0.22 1.15 -0.75 4.39 5.02 2dzeA1 THR 43 HB -0.02 -0.04 0.10 -0.04 4.32 4.33 2dzeA1 THR 43 HG23 0.02 0.01 -0.29 -0.04 1.22 0.92 2dzeA1 TYR 44 H 0.14 0.68 0.39 -0.55 8.29 8.95 2dzeA1 TYR 44 HA -0.02 0.19 0.97 -0.75 4.56 4.94 2dzeA1 TYR 44 HB2 -0.02 0.01 0.10 -0.04 3.06 3.12 2dzeA1 TYR 44 HB3 0.03 -0.03 0.26 -0.04 2.98 3.20 2dzeA1 TYR 44 HD2 0.08 -0.03 -0.02 -0.04 7.15 7.14 2dzeA1 TYR 44 HE2 0.16 0.01 -0.06 -0.04 6.85 6.91 2dzeA1 VAL 45 H -0.29 0.79 0.29 -0.55 8.24 8.47 2dzeA1 VAL 45 HA -0.08 0.04 0.81 -0.75 4.13 4.16 2dzeA1 VAL 45 HB -0.11 -0.03 0.14 -0.04 2.12 2.08 2dzeA1 VAL 45 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2dzeA1 VAL 45 HG23 -0.04 0.01 -0.23 -0.04 0.95 0.65 2dzeA1 GLY 46 H -0.04 0.39 -0.06 -0.55 8.43 8.18 2dzeA1 GLY 46 HA2 -0.30 0.12 0.48 -0.51 4.01 3.81 2dzeA1 GLY 46 HA3 0.05 0.08 0.29 -0.51 4.01 3.91 2dzeA1 SER 47 H 0.05 0.12 -0.05 -0.55 8.46 8.03 2dzeA1 SER 47 HA -0.01 0.27 0.89 -0.75 4.49 4.88 2dzeA1 SER 47 HB2 0.03 0.12 0.03 -0.04 3.95 4.08 2dzeA1 SER 47 HB3 0.20 -0.03 0.07 -0.04 3.93 4.13 2dzeA1 ALA 48 H 0.02 0.21 0.11 -0.55 8.40 8.19 2dzeA1 ALA 48 HA 0.03 0.19 0.62 -0.75 4.34 4.44 2dzeA1 ALA 48 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2dzeA1 THR 49 H 0.04 -0.04 -0.17 -0.55 8.28 7.56 2dzeA1 THR 49 HA 0.03 0.17 0.57 -0.75 4.39 4.40 2dzeA1 THR 49 HB 0.03 0.02 0.00 -0.04 4.32 4.34 2dzeA1 THR 49 HG23 0.03 0.00 -0.00 -0.04 1.22 1.20 2dzeA1 SER 50 H 0.07 0.07 -0.06 -0.55 8.46 8.00 2dzeA1 SER 50 HA 0.03 0.26 0.78 -0.75 4.49 4.80 2dzeA1 SER 50 HB2 0.02 -0.00 0.11 -0.04 3.95 4.04 2dzeA1 SER 50 HB3 0.05 0.06 -0.18 -0.04 3.93 3.82 2dzeA1 GLN 51 H 0.01 0.18 0.12 -0.55 8.47 8.24 2dzeA1 GLN 51 HA 0.03 0.22 0.75 -0.75 4.36 4.61 2dzeA1 GLN 51 HB2 -0.01 0.01 0.04 -0.04 2.15 2.16 2dzeA1 GLN 51 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 2dzeA1 GLN 51 HG2 -0.00 0.04 -0.06 -0.04 2.40 2.34 2dzeA1 GLN 51 HG3 0.01 0.00 -0.28 -0.04 2.39 2.08 2dzeA1 GLN 51 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 2dzeA1 GLN 51 HE22 0.01 0.03 -0.10 -0.04 7.69 7.59 2dzeA1 SER 52 H -0.02 0.02 -0.08 -0.55 8.46 7.84 2dzeA1 SER 52 HA -0.11 0.11 0.47 -0.75 4.49 4.20 2dzeA1 SER 52 HB2 -0.31 -0.01 -0.03 -0.04 3.95 3.56 2dzeA1 SER 52 HB3 -0.33 0.08 0.04 -0.04 3.93 3.68 2dzeA1 TYR 53 H 0.11 0.04 -0.46 -0.55 8.29 7.43 2dzeA1 TYR 53 HA 0.06 0.28 0.65 -0.75 4.56 4.80 2dzeA1 TYR 53 HB2 0.03 -0.08 -0.00 -0.04 3.06 2.97 2dzeA1 TYR 53 HB3 0.07 0.01 0.11 -0.04 2.98 3.13 2dzeA1 TYR 53 HD2 0.05 -0.02 -0.08 -0.04 7.15 7.06 2dzeA1 TYR 53 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 2dzeA1 ASP 54 H 0.05 0.43 -0.34 -0.55 8.40 7.99 2dzeA1 ASP 54 HA 0.08 0.27 0.94 -0.75 4.63 5.16 2dzeA1 ASP 54 HB2 0.02 0.11 0.11 -0.04 2.71 2.92 2dzeA1 ASP 54 HB3 0.03 -0.04 -0.11 -0.04 2.70 2.53 2dzeA1 GLN 55 H 0.17 0.66 0.37 -0.55 8.47 9.13 2dzeA1 GLN 55 HA 0.09 0.19 0.96 -0.75 4.36 4.84 2dzeA1 GLN 55 HB2 0.18 -0.08 0.13 -0.04 2.15 2.34 2dzeA1 GLN 55 HB3 0.09 0.05 -0.04 -0.04 2.02 2.08 2dzeA1 GLN 55 HG2 0.13 0.06 -0.12 -0.04 2.40 2.43 2dzeA1 GLN 55 HG3 0.28 0.09 -0.25 -0.04 2.39 2.47 2dzeA1 GLN 55 HE21 0.07 0.28 0.08 -0.04 6.97 7.37 2dzeA1 GLN 55 HE22 0.26 0.04 -0.03 -0.04 7.69 7.92 2dzeA1 ILE 56 H 0.05 0.18 0.08 -0.55 8.25 8.02 2dzeA1 ILE 56 HA 0.04 0.11 0.93 -0.75 4.18 4.51 2dzeA1 ILE 56 HB 0.03 -0.00 0.13 -0.04 1.89 2.01 2dzeA1 ILE 56 HG12 0.02 0.01 -0.06 -0.04 1.49 1.42 2dzeA1 ILE 56 HG13 0.02 -0.03 -0.07 -0.04 1.21 1.09 2dzeA1 ILE 56 HG23 0.05 -0.00 -0.19 -0.04 0.93 0.75 2dzeA1 ILE 56 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2dzeA1 LEU 57 H 0.03 0.67 0.43 -0.55 8.37 8.95 2dzeA1 LEU 57 HA 0.04 0.06 0.28 -0.75 4.35 3.97 2dzeA1 LEU 57 HB2 -0.05 -0.06 0.10 -0.04 1.64 1.59 2dzeA1 LEU 57 HB3 0.03 0.24 -0.02 -0.04 1.64 1.85 2dzeA1 LEU 57 HG 0.03 -0.05 0.02 -0.04 1.64 1.60 2dzeA1 LEU 57 HD13 -0.18 0.00 -0.14 -0.04 0.93 0.57 2dzeA1 LEU 57 HD23 0.02 0.01 -0.27 -0.04 0.89 0.61 2dzeA1 ASP 58 H 0.09 0.33 0.24 -0.55 8.40 8.52 2dzeA1 ASP 58 HA 0.12 0.12 0.49 -0.75 4.63 4.60 2dzeA1 ASP 58 HB2 0.17 -0.11 -0.15 -0.04 2.71 2.58 2dzeA1 ASP 58 HB3 0.39 0.03 -0.06 -0.04 2.70 3.02 2dzeA1 THR 59 H 0.14 0.30 0.17 -0.55 8.28 8.35 2dzeA1 THR 59 HA 0.18 0.33 0.95 -0.75 4.39 5.10 2dzeA1 THR 59 HB 0.05 -0.04 0.12 -0.04 4.32 4.42 2dzeA1 THR 59 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 2dzeA1 LEU 60 H -0.11 0.61 0.22 -0.55 8.37 8.54 2dzeA1 LEU 60 HA -0.05 0.15 0.85 -0.75 4.35 4.54 2dzeA1 LEU 60 HB2 -0.50 0.01 -0.08 -0.04 1.64 1.03 2dzeA1 LEU 60 HB3 -0.72 -0.07 0.07 -0.04 1.64 0.88 2dzeA1 LEU 60 HG -0.15 0.08 -0.29 -0.04 1.64 1.23 2dzeA1 LEU 60 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 2dzeA1 LEU 60 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 2dzeA1 LEU 61 H -0.02 0.19 0.20 -0.55 8.37 8.20 2dzeA1 LEU 61 HA 0.01 0.27 0.92 -0.75 4.35 4.80 2dzeA1 LEU 61 HB2 -0.00 -0.01 0.17 -0.04 1.64 1.76 2dzeA1 LEU 61 HB3 -0.00 -0.00 -0.03 -0.04 1.64 1.56 2dzeA1 LEU 61 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2dzeA1 LEU 61 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2dzeA1 LEU 61 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 2dzeA1 VAL 62 H 0.05 0.66 0.34 -0.55 8.24 8.74 2dzeA1 VAL 62 HA -0.02 0.18 0.85 -0.75 4.13 4.39 2dzeA1 VAL 62 HB -0.20 0.00 -0.20 -0.04 2.12 1.69 2dzeA1 VAL 62 HG13 0.03 0.00 -0.04 -0.04 0.97 0.91 2dzeA1 VAL 62 HG23 -0.14 0.02 -0.00 -0.04 0.95 0.78 2dzeA1 GLY 63 H 0.02 0.43 0.18 -0.55 8.43 8.51 2dzeA1 GLY 63 HA2 0.07 0.04 -0.11 -0.51 4.01 3.50 2dzeA1 GLY 63 HA3 0.06 0.03 0.57 -0.51 4.01 4.16 2dzeA1 PRO 64 HA 0.06 0.07 0.31 -0.51 4.44 4.37 2dzeA1 PRO 64 HB2 0.04 0.05 -0.17 -0.04 2.28 2.15 2dzeA1 PRO 64 HB3 0.04 0.08 0.02 -0.04 2.02 2.12 2dzeA1 PRO 64 HG2 0.03 0.03 0.05 -0.04 2.03 2.09 2dzeA1 PRO 64 HG3 0.03 0.03 0.02 -0.04 2.03 2.06 2dzeA1 PRO 64 HD2 0.03 0.07 0.20 -0.04 3.68 3.93 2dzeA1 PRO 64 HD3 0.02 0.16 0.51 -0.04 3.65 4.30 2dzeA1 ILE 65 H 0.09 0.19 0.08 -0.55 8.25 8.06 2dzeA1 ILE 65 HA 0.13 0.18 0.43 -0.75 4.18 4.16 2dzeA1 ILE 65 HB 0.11 -0.04 0.12 -0.04 1.89 2.03 2dzeA1 ILE 65 HG12 0.14 -0.04 0.07 -0.04 1.49 1.62 2dzeA1 ILE 65 HG13 0.16 -0.02 -0.02 -0.04 1.21 1.29 2dzeA1 ILE 65 HG23 0.30 0.05 -0.16 -0.04 0.93 1.08 2dzeA1 ILE 65 HD13 0.24 0.03 -0.26 -0.04 0.88 0.85 2dzeA1 PRO 66 HA 0.02 0.01 0.61 -0.51 4.44 4.56 2dzeA1 PRO 66 HB2 0.00 0.15 -0.02 -0.04 2.28 2.37 2dzeA1 PRO 66 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2dzeA1 PRO 66 HG2 -0.00 0.08 -0.03 -0.04 2.03 2.04 2dzeA1 PRO 66 HG3 0.01 0.00 0.05 -0.04 2.03 2.06 2dzeA1 PRO 66 HD2 0.06 0.01 0.20 -0.04 3.68 3.91 2dzeA1 PRO 66 HD3 0.04 0.36 0.24 -0.04 3.65 4.26 2dzeA1 ILE 67 H 0.00 0.02 0.09 -0.55 8.25 7.81 2dzeA1 ILE 67 HA -0.00 0.19 0.47 -0.75 4.18 4.09 2dzeA1 ILE 67 HB -0.01 -0.06 0.02 -0.04 1.89 1.80 2dzeA1 ILE 67 HG12 -0.01 -0.06 0.08 -0.04 1.49 1.46 2dzeA1 ILE 67 HG13 -0.02 -0.00 0.00 -0.04 1.21 1.15 2dzeA1 ILE 67 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.80 2dzeA1 ILE 67 HD13 -0.02 -0.01 -0.27 -0.04 0.88 0.55 2dzeA1 GLY 68 H -0.01 0.73 0.33 -0.55 8.43 8.93 2dzeA1 GLY 68 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 2dzeA1 GLY 68 HA3 -0.02 0.10 0.68 -0.51 4.01 4.26 2dzeA1 ILE 69 H -0.03 0.08 0.18 -0.55 8.25 7.92 2dzeA1 ILE 69 HA -0.09 0.21 0.56 -0.75 4.18 4.11 2dzeA1 ILE 69 HB -0.04 -0.02 0.09 -0.04 1.89 1.87 2dzeA1 ILE 69 HG12 -0.02 -0.08 0.10 -0.04 1.49 1.45 2dzeA1 ILE 69 HG13 -0.02 -0.00 0.02 -0.04 1.21 1.17 2dzeA1 ILE 69 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.73 2dzeA1 ILE 69 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2dzeA1 ASN 70 H -0.37 0.65 0.45 -0.55 8.53 8.72 2dzeA1 ASN 70 HA -0.19 0.15 0.83 -0.75 4.76 4.80 2dzeA1 ASN 70 HB2 -1.94 -0.06 0.00 -0.04 2.88 0.84 2dzeA1 ASN 70 HB3 -0.51 -0.03 -0.08 -0.04 2.79 2.13 2dzeA1 ASN 70 HD21 -0.02 0.41 -0.24 -0.04 7.03 7.15 2dzeA1 ASN 70 HD22 -0.27 0.00 -0.23 -0.04 7.74 7.20 2dzeA1 LYS 71 H -0.04 0.29 0.19 -0.55 8.42 8.31 2dzeA1 LYS 71 HA -0.00 0.36 1.08 -0.75 4.32 5.00 2dzeA1 LYS 71 HB2 -0.03 -0.01 -0.12 -0.04 1.87 1.66 2dzeA1 LYS 71 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2dzeA1 LYS 71 HG2 -0.03 0.03 -0.18 -0.04 1.46 1.24 2dzeA1 LYS 71 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.26 2dzeA1 LYS 71 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.52 2dzeA1 LYS 71 HD3 -0.02 -0.02 -0.14 -0.04 1.68 1.46 2dzeA1 LYS 71 HE2 -0.02 -0.00 -0.12 -0.04 2.99 2.81 2dzeA1 LYS 71 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2dzeA1 PHE 72 H -0.11 0.59 0.37 -0.55 8.34 8.64 2dzeA1 PHE 72 HA -0.01 0.10 0.60 -0.75 4.62 4.55 2dzeA1 PHE 72 HB2 -0.01 0.01 0.10 -0.04 3.15 3.21 2dzeA1 PHE 72 HB3 0.01 0.07 -0.32 -0.04 3.06 2.78 2dzeA1 PHE 72 HD2 0.01 0.06 -0.31 -0.04 7.28 7.00 2dzeA1 PHE 72 HE2 -0.39 -0.02 -0.18 -0.04 7.38 6.75 2dzeA1 PHE 72 HZ -2.73 -0.02 -0.13 -0.04 7.32 4.40 2dzeA1 VAL 73 H 0.15 0.21 0.15 -0.55 8.24 8.19 2dzeA1 VAL 73 HA -0.17 0.30 1.07 -0.75 4.13 4.57 2dzeA1 VAL 73 HB 0.05 -0.01 0.12 -0.04 2.12 2.24 2dzeA1 VAL 73 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.61 2dzeA1 VAL 73 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 2dzeA1 PHE 74 H -0.06 0.81 0.25 -0.55 8.34 8.79 2dzeA1 PHE 74 HA 0.14 0.11 0.74 -0.75 4.62 4.85 2dzeA1 PHE 74 HB2 -0.06 -0.00 -0.01 -0.04 3.15 3.03 2dzeA1 PHE 74 HB3 -0.09 -0.02 0.15 -0.04 3.06 3.06 2dzeA1 PHE 74 HD2 0.05 0.07 -0.18 -0.04 7.28 7.17 2dzeA1 PHE 74 HE2 0.13 0.02 -0.37 -0.04 7.38 7.12 2dzeA1 PHE 74 HZ 0.09 0.06 -0.40 -0.04 7.32 7.03 2dzeA1 GLU 75 H 0.34 0.22 0.06 -0.55 8.60 8.68 2dzeA1 GLU 75 HA 0.11 0.44 0.92 -0.75 4.29 5.00 2dzeA1 GLU 75 HB2 0.10 -0.06 -0.00 -0.04 2.09 2.09 2dzeA1 GLU 75 HB3 0.14 -0.04 0.09 -0.04 1.99 2.13 2dzeA1 GLU 75 HG2 0.07 -0.00 -0.24 -0.04 2.34 2.12 2dzeA1 GLU 75 HG3 0.05 0.14 -0.09 -0.04 2.34 2.40 2dzeA1 ALA 76 H 0.09 0.62 0.25 -0.55 8.40 8.82 2dzeA1 ALA 76 HA 0.12 0.15 0.92 -0.75 4.34 4.78 2dzeA1 ALA 76 HB3 -0.19 -0.02 -0.12 -0.04 1.41 1.05 2dzeA1 ASP 77 H 0.09 0.14 0.08 -0.55 8.40 8.15 2dzeA1 ASP 77 HA 0.03 0.04 0.41 -0.75 4.63 4.36 2dzeA1 ASP 77 HB2 0.05 0.12 0.16 -0.04 2.71 3.00 2dzeA1 ASP 77 HB3 0.02 0.15 0.08 -0.04 2.70 2.91 2dzeA1 PRO 78 HA -0.04 0.11 0.54 -0.51 4.44 4.54 2dzeA1 PRO 78 HB2 -0.25 0.08 0.02 -0.04 2.28 2.08 2dzeA1 PRO 78 HB3 -0.31 0.15 -0.13 -0.04 2.02 1.70 2dzeA1 PRO 78 HG2 -0.05 -0.04 -0.04 -0.04 2.03 1.86 2dzeA1 PRO 78 HG3 -0.09 0.18 0.05 -0.04 2.03 2.13 2dzeA1 PRO 78 HD2 -0.02 -0.02 0.20 -0.04 3.68 3.80 2dzeA1 PRO 78 HD3 -0.08 0.14 0.03 -0.04 3.65 3.69 2dzeA1 PRO 79 HA -0.12 0.03 0.38 -0.51 4.44 4.22 2dzeA1 PRO 79 HB2 -0.17 0.00 -0.12 -0.04 2.28 1.95 2dzeA1 PRO 79 HB3 -0.81 0.02 0.05 -0.04 2.02 1.24 2dzeA1 PRO 79 HG2 -1.05 0.05 0.02 -0.04 2.03 1.01 2dzeA1 PRO 79 HG3 -0.61 0.00 0.04 -0.04 2.03 1.43 2dzeA1 PRO 79 HD2 -1.08 0.15 0.13 -0.04 3.68 2.84 2dzeA1 PRO 79 HD3 -0.32 0.16 0.20 -0.04 3.65 3.64 2dzeA1 ASN 80 H 0.00 0.12 0.13 -0.55 8.53 8.24 2dzeA1 ASN 80 HA 0.04 0.12 0.71 -0.75 4.76 4.87 2dzeA1 ASN 80 HB2 0.03 0.11 0.10 -0.04 2.88 3.07 2dzeA1 ASN 80 HB3 0.05 0.03 0.15 -0.04 2.79 2.97 2dzeA1 ASN 80 HD21 0.04 -0.00 -0.05 -0.04 7.03 6.97 2dzeA1 ASN 80 HD22 0.04 0.09 -0.02 -0.04 7.74 7.81 2dzeA1 ILE 81 H 0.04 0.17 0.12 -0.55 8.25 8.04 2dzeA1 ILE 81 HA 0.04 0.26 0.84 -0.75 4.18 4.57 2dzeA1 ILE 81 HB -0.06 -0.01 0.10 -0.04 1.89 1.87 2dzeA1 ILE 81 HG12 -0.06 -0.01 -0.02 -0.04 1.49 1.37 2dzeA1 ILE 81 HG13 0.01 -0.02 0.07 -0.04 1.21 1.23 2dzeA1 ILE 81 HG23 -0.11 0.04 -0.16 -0.04 0.93 0.66 2dzeA1 ILE 81 HD13 -0.02 0.01 -0.24 -0.04 0.88 0.59 2dzeA1 ASP 82 H 0.03 0.06 -0.12 -0.55 8.40 7.83 2dzeA1 ASP 82 HA 0.01 0.09 0.20 -0.75 4.63 4.18 2dzeA1 ASP 82 HB2 0.03 -0.01 0.03 -0.04 2.71 2.71 2dzeA1 ASP 82 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 2dzeA1 LEU 83 H 0.06 0.06 -0.43 -0.55 8.37 7.51 2dzeA1 LEU 83 HA 0.05 0.22 0.60 -0.75 4.35 4.46 2dzeA1 LEU 83 HB2 0.10 0.03 -0.04 -0.04 1.64 1.68 2dzeA1 LEU 83 HB3 0.07 0.02 0.07 -0.04 1.64 1.76 2dzeA1 LEU 83 HG 0.04 -0.14 -0.15 -0.04 1.64 1.35 2dzeA1 LEU 83 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 2dzeA1 LEU 83 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 2dzeA1 LEU 84 H 0.06 0.28 -0.34 -0.55 8.37 7.82 2dzeA1 LEU 84 HA 0.14 0.08 0.25 -0.75 4.35 4.07 2dzeA1 LEU 84 HB2 0.01 0.02 -0.11 -0.04 1.64 1.52 2dzeA1 LEU 84 HB3 -0.01 0.03 -0.04 -0.04 1.64 1.58 2dzeA1 LEU 84 HG 0.07 -0.11 -0.05 -0.04 1.64 1.52 2dzeA1 LEU 84 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 2dzeA1 LEU 84 HD23 0.10 0.01 -0.09 -0.04 0.89 0.88 2dzeA1 PRO 85 HA 0.04 0.10 0.51 -0.51 4.44 4.58 2dzeA1 PRO 85 HB2 0.02 0.01 0.03 -0.04 2.28 2.29 2dzeA1 PRO 85 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 2dzeA1 PRO 85 HG2 0.01 0.00 0.08 -0.04 2.03 2.09 2dzeA1 PRO 85 HG3 0.16 0.04 0.09 -0.04 2.03 2.27 2dzeA1 PRO 85 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 2dzeA1 PRO 85 HD3 0.20 0.19 0.21 -0.04 3.65 4.20 2dzeA1 GLN 86 H -0.02 0.21 -0.07 -0.55 8.47 8.04 2dzeA1 GLN 86 HA -0.01 0.19 0.49 -0.75 4.36 4.27 2dzeA1 GLN 86 HB2 -0.02 0.03 0.15 -0.04 2.15 2.27 2dzeA1 GLN 86 HB3 -0.01 0.14 0.01 -0.04 2.02 2.12 2dzeA1 GLN 86 HG2 -0.03 -0.19 -0.05 -0.04 2.40 2.08 2dzeA1 GLN 86 HG3 -0.02 0.22 0.03 -0.04 2.39 2.58 2dzeA1 GLN 86 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 2dzeA1 GLN 86 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 2dzeA1 LEU 87 H -0.03 0.23 0.15 -0.55 8.37 8.17 2dzeA1 LEU 87 HA -0.07 0.11 0.29 -0.75 4.35 3.92 2dzeA1 LEU 87 HB2 -0.05 0.02 0.19 -0.04 1.64 1.76 2dzeA1 LEU 87 HB3 -0.09 -0.03 -0.00 -0.04 1.64 1.47 2dzeA1 LEU 87 HG -0.05 0.05 0.06 -0.04 1.64 1.66 2dzeA1 LEU 87 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 2dzeA1 LEU 87 HD23 -0.09 0.00 -0.00 -0.04 0.89 0.77 2dzeA1 SER 88 H -0.04 0.19 -0.22 -0.55 8.46 7.85 2dzeA1 SER 88 HA -0.04 0.01 0.38 -0.75 4.49 4.09 2dzeA1 SER 88 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.90 2dzeA1 SER 88 HB3 -0.02 0.05 0.06 -0.04 3.93 3.98 2dzeA1 ASP 89 H -0.04 0.36 -0.44 -0.55 8.40 7.74 2dzeA1 ASP 89 HA -0.04 0.07 0.54 -0.75 4.63 4.45 2dzeA1 ASP 89 HB2 -0.06 0.06 0.06 -0.04 2.71 2.72 2dzeA1 ASP 89 HB3 -0.10 0.02 0.02 -0.04 2.70 2.60 2dzeA1 VAL 90 H -0.05 0.40 -0.23 -0.55 8.24 7.80 2dzeA1 VAL 90 HA 0.19 0.12 0.57 -0.75 4.13 4.26 2dzeA1 VAL 90 HB -0.04 -0.03 0.03 -0.04 2.12 2.04 2dzeA1 VAL 90 HG13 -0.25 -0.01 -0.02 -0.04 0.97 0.64 2dzeA1 VAL 90 HG23 -0.30 0.06 -0.12 -0.04 0.95 0.55 2dzeA1 LEU 91 H 0.01 0.34 -0.39 -0.55 8.37 7.77 2dzeA1 LEU 91 HA 0.07 0.03 0.33 -0.75 4.35 4.03 2dzeA1 LEU 91 HB2 0.01 0.17 0.07 -0.04 1.64 1.84 2dzeA1 LEU 91 HB3 0.03 -0.09 0.06 -0.04 1.64 1.60 2dzeA1 LEU 91 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 2dzeA1 LEU 91 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 2dzeA1 LEU 91 HD23 0.02 -0.03 -0.28 -0.04 0.89 0.56 2dzeA1 GLY 92 H 0.06 0.49 0.35 -0.55 8.43 8.78 2dzeA1 GLY 92 HA2 0.04 -0.08 0.41 -0.51 4.01 3.87 2dzeA1 GLY 92 HA3 0.03 0.09 0.60 -0.51 4.01 4.23 2dzeA1 VAL 93 H 0.02 0.07 0.22 -0.55 8.24 8.01 2dzeA1 VAL 93 HA 0.08 0.29 0.68 -0.75 4.13 4.42 2dzeA1 VAL 93 HB -0.01 -0.05 0.18 -0.04 2.12 2.20 2dzeA1 VAL 93 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.89 2dzeA1 VAL 93 HG23 -0.03 -0.03 0.02 -0.04 0.95 0.86 2dzeA1 THR 94 H 0.12 0.52 0.40 -0.55 8.28 8.77 2dzeA1 THR 94 HA 0.03 0.16 0.67 -0.75 4.39 4.49 2dzeA1 THR 94 HB -0.20 0.05 0.22 -0.04 4.32 4.35 2dzeA1 THR 94 HG23 0.09 0.03 -0.22 -0.04 1.22 1.09 2dzeA1 VAL 95 H -0.13 0.52 0.30 -0.55 8.24 8.37 2dzeA1 VAL 95 HA 0.04 0.30 1.13 -0.75 4.13 4.85 2dzeA1 VAL 95 HB -0.06 -0.01 0.06 -0.04 2.12 2.07 2dzeA1 VAL 95 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.65 2dzeA1 VAL 95 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 2dzeA1 ILE 96 H 0.06 0.55 0.39 -0.55 8.25 8.70 2dzeA1 ILE 96 HA -0.02 0.31 1.00 -0.75 4.18 4.71 2dzeA1 ILE 96 HB -0.09 -0.01 0.01 -0.04 1.89 1.76 2dzeA1 ILE 96 HG12 0.16 0.01 -0.08 -0.04 1.49 1.53 2dzeA1 ILE 96 HG13 0.24 -0.06 0.09 -0.04 1.21 1.45 2dzeA1 ILE 96 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.77 2dzeA1 ILE 96 HD13 0.17 -0.00 -0.13 -0.04 0.88 0.88 2dzeA1 LEU 97 H -0.05 0.51 0.31 -0.55 8.37 8.59 2dzeA1 LEU 97 HA -0.03 0.24 1.02 -0.75 4.35 4.83 2dzeA1 LEU 97 HB2 -0.03 -0.07 0.13 -0.04 1.64 1.63 2dzeA1 LEU 97 HB3 -0.03 0.02 -0.06 -0.04 1.64 1.52 2dzeA1 LEU 97 HG -0.04 0.01 -0.25 -0.04 1.64 1.32 2dzeA1 LEU 97 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.74 2dzeA1 LEU 97 HD23 -0.07 0.03 -0.13 -0.04 0.89 0.67 2dzeA1 LEU 98 H -0.01 0.88 0.39 -0.55 8.37 9.08 2dzeA1 LEU 98 HA -0.06 0.27 1.12 -0.75 4.35 4.93 2dzeA1 LEU 98 HB2 -0.36 -0.03 0.07 -0.04 1.64 1.28 2dzeA1 LEU 98 HB3 0.04 0.05 0.23 -0.04 1.64 1.92 2dzeA1 LEU 98 HG 0.31 -0.01 -0.29 -0.04 1.64 1.61 2dzeA1 LEU 98 HD13 0.08 0.03 0.01 -0.04 0.93 1.00 2dzeA1 LEU 98 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 2dzeA1 SER 99 H 0.15 0.57 0.42 -0.55 8.46 9.06 2dzeA1 SER 99 HA -0.04 0.25 1.09 -0.75 4.49 5.03 2dzeA1 SER 99 HB2 -0.10 0.09 0.17 -0.04 3.95 4.06 2dzeA1 SER 99 HB3 -0.02 -0.06 -0.23 -0.04 3.93 3.58 2dzeA1 CYS 100 H -0.47 0.56 0.40 -0.55 8.50 8.44 2dzeA1 CYS 100 HA -0.62 0.31 0.90 -0.75 4.58 4.41 2dzeA1 CYS 100 HB2 -1.90 0.01 -0.14 -0.04 2.97 0.90 2dzeA1 CYS 100 HB3 -1.52 -0.05 0.02 -0.04 2.97 1.38 2dzeA1 ALA 101 H -0.35 0.68 0.31 -0.55 8.40 8.50 2dzeA1 ALA 101 HA -0.13 0.19 0.90 -0.75 4.34 4.56 2dzeA1 ALA 101 HB3 -0.14 -0.02 -0.30 -0.04 1.41 0.91 2dzeA1 TYR 102 H 0.07 0.69 0.18 -0.55 8.29 8.67 2dzeA1 TYR 102 HA -0.05 0.22 0.93 -0.75 4.56 4.91 2dzeA1 TYR 102 HB2 -0.18 0.03 -0.05 -0.04 3.06 2.82 2dzeA1 TYR 102 HB3 -0.54 0.00 0.13 -0.04 2.98 2.53 2dzeA1 TYR 102 HD2 -0.08 0.04 -0.09 -0.04 7.15 6.98 2dzeA1 TYR 102 HE2 0.08 0.16 -0.23 -0.04 6.85 6.82 2dzeA1 GLU 103 H -0.45 0.27 0.09 -0.55 8.60 7.97 2dzeA1 GLU 103 HA -0.26 0.04 0.31 -0.75 4.29 3.62 2dzeA1 GLU 103 HB2 -0.29 0.11 0.10 -0.04 2.09 1.98 2dzeA1 GLU 103 HB3 -0.23 0.03 0.15 -0.04 1.99 1.90 2dzeA1 GLU 103 HG2 -0.61 -0.00 0.03 -0.04 2.34 1.72 2dzeA1 GLU 103 HG3 -1.61 -0.06 -0.19 -0.04 2.34 0.44 2dzeA1 ASP 104 H -0.14 0.06 -0.26 -0.55 8.40 7.51 2dzeA1 ASP 104 HA -0.10 -0.02 0.11 -0.75 4.63 3.87 2dzeA1 ASP 104 HB2 -0.09 0.17 0.07 -0.04 2.71 2.82 2dzeA1 ASP 104 HB3 -0.09 -0.01 0.15 -0.04 2.70 2.72 2dzeA1 ASN 105 H -0.12 0.33 -0.56 -0.55 8.53 7.64 2dzeA1 ASN 105 HA -0.13 0.18 0.96 -0.75 4.76 5.01 2dzeA1 ASN 105 HB2 -0.16 0.03 0.15 -0.04 2.88 2.87 2dzeA1 ASN 105 HB3 -0.14 0.07 -0.01 -0.04 2.79 2.67 2dzeA1 ASN 105 HD21 -0.09 -0.00 0.01 -0.04 7.03 6.90 2dzeA1 ASN 105 HD22 -0.12 -0.04 0.05 -0.04 7.74 7.59 2dzeA1 GLU 106 H -0.19 0.18 0.05 -0.55 8.60 8.09 2dzeA1 GLU 106 HA -0.21 0.05 0.50 -0.75 4.29 3.87 2dzeA1 GLU 106 HB2 -0.23 -0.02 0.00 -0.04 2.09 1.80 2dzeA1 GLU 106 HB3 -0.42 0.00 0.07 -0.04 1.99 1.60 2dzeA1 GLU 106 HG2 -0.13 -0.02 -0.31 -0.04 2.34 1.84 2dzeA1 GLU 106 HG3 -0.20 0.06 -0.00 -0.04 2.34 2.16 2dzeA1 PHE 107 H -0.47 0.51 0.52 -0.55 8.34 8.34 2dzeA1 PHE 107 HA 0.14 0.27 1.04 -0.75 4.62 5.32 2dzeA1 PHE 107 HB2 0.00 0.07 0.22 -0.04 3.15 3.40 2dzeA1 PHE 107 HB3 -0.32 -0.04 0.00 -0.04 3.06 2.66 2dzeA1 PHE 107 HD2 -0.08 0.01 -0.07 -0.04 7.28 7.10 2dzeA1 PHE 107 HE2 -0.07 0.01 -0.29 -0.04 7.38 6.98 2dzeA1 PHE 107 HZ -0.30 -0.03 -0.16 -0.04 7.32 6.79 2dzeA1 VAL 108 H -0.50 0.27 0.37 -0.55 8.24 7.83 2dzeA1 VAL 108 HA -0.03 0.32 0.80 -0.75 4.13 4.46 2dzeA1 VAL 108 HB 0.01 0.12 -0.06 -0.04 2.12 2.15 2dzeA1 VAL 108 HG13 -0.57 -0.04 -0.05 -0.04 0.97 0.27 2dzeA1 VAL 108 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 2dzeA1 ARG 109 H -0.04 0.70 0.38 -0.55 8.46 8.94 2dzeA1 ARG 109 HA -0.00 0.23 0.96 -0.75 4.34 4.77 2dzeA1 ARG 109 HB2 0.21 -0.03 -0.16 -0.04 1.90 1.88 2dzeA1 ARG 109 HB3 0.07 -0.04 0.08 -0.04 1.80 1.88 2dzeA1 ARG 109 HG2 -0.02 0.02 -0.22 -0.04 1.67 1.42 2dzeA1 ARG 109 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.53 2dzeA1 ARG 109 HD2 0.06 -0.01 -0.12 -0.04 3.22 3.11 2dzeA1 ARG 109 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.04 2dzeA1 VAL 110 H -0.01 0.95 0.39 -0.55 8.24 9.02 2dzeA1 VAL 110 HA -0.12 0.33 1.13 -0.75 4.13 4.72 2dzeA1 VAL 110 HB 0.06 -0.08 0.19 -0.04 2.12 2.25 2dzeA1 VAL 110 HG13 -0.24 0.01 -0.11 -0.04 0.97 0.59 2dzeA1 VAL 110 HG23 0.06 -0.01 -0.16 -0.04 0.95 0.81 2dzeA1 GLY 111 H -0.25 0.74 0.38 -0.55 8.43 8.75 2dzeA1 GLY 111 HA2 -0.13 0.22 1.00 -0.51 4.01 4.59 2dzeA1 GLY 111 HA3 -0.19 -0.02 0.34 -0.51 4.01 3.63 2dzeA1 TYR 112 H 0.00 0.61 0.44 -0.55 8.29 8.79 2dzeA1 TYR 112 HA -0.06 0.23 1.02 -0.75 4.56 4.99 2dzeA1 TYR 112 HB2 0.05 -0.08 0.05 -0.04 3.06 3.04 2dzeA1 TYR 112 HB3 0.06 0.07 -0.06 -0.04 2.98 3.02 2dzeA1 TYR 112 HD2 0.06 0.12 -0.20 -0.04 7.15 7.09 2dzeA1 TYR 112 HE2 0.10 0.08 -0.11 -0.04 6.85 6.87 2dzeA1 TYR 113 H 0.05 0.19 0.22 -0.55 8.29 8.19 2dzeA1 TYR 113 HA 0.07 0.27 0.94 -0.75 4.56 5.09 2dzeA1 TYR 113 HB2 0.07 -0.03 0.17 -0.04 3.06 3.24 2dzeA1 TYR 113 HB3 0.06 0.01 0.05 -0.04 2.98 3.05 2dzeA1 TYR 113 HD2 0.03 0.08 0.05 -0.04 7.15 7.27 2dzeA1 TYR 113 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2dzeA1 VAL 114 H 0.23 0.68 0.34 -0.55 8.24 8.93 2dzeA1 VAL 114 HA 0.15 0.12 0.89 -0.75 4.13 4.53 2dzeA1 VAL 114 HB 0.17 -0.01 -0.07 -0.04 2.12 2.17 2dzeA1 VAL 114 HG13 0.17 0.02 -0.26 -0.04 0.97 0.86 2dzeA1 VAL 114 HG23 0.17 0.01 -0.35 -0.04 0.95 0.74 2dzeA1 ASN 115 H 0.11 0.52 0.27 -0.55 8.53 8.89 2dzeA1 ASN 115 HA 0.08 0.11 0.69 -0.75 4.76 4.90 2dzeA1 ASN 115 HB2 0.07 0.04 0.15 -0.04 2.88 3.10 2dzeA1 ASN 115 HB3 0.06 -0.01 -0.06 -0.04 2.79 2.74 2dzeA1 ASN 115 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 2dzeA1 ASN 115 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 2dzeA1 ASN 116 H 0.09 0.21 0.19 -0.55 8.53 8.48 2dzeA1 ASN 116 HA 0.16 0.30 1.07 -0.75 4.76 5.54 2dzeA1 ASN 116 HB2 0.13 0.06 0.22 -0.04 2.88 3.25 2dzeA1 ASN 116 HB3 0.17 -0.08 -0.05 -0.04 2.79 2.79 2dzeA1 ASN 116 HD21 0.22 -0.17 -0.24 -0.04 7.03 6.80 2dzeA1 ASN 116 HD22 0.16 0.51 -0.03 -0.04 7.74 8.33 2dzeA1 GLU 117 H 0.17 0.62 0.36 -0.55 8.60 9.21 2dzeA1 GLU 117 HA 0.07 0.11 0.99 -0.75 4.29 4.71 2dzeA1 GLU 117 HB2 0.10 0.02 -0.01 -0.04 2.09 2.15 2dzeA1 GLU 117 HB3 0.06 0.05 0.04 -0.04 1.99 2.09 2dzeA1 GLU 117 HG2 0.07 -0.11 -0.60 -0.04 2.34 1.65 2dzeA1 GLU 117 HG3 0.04 0.01 -0.11 -0.04 2.34 2.24 2dzeA1 MET 118 H 0.06 0.18 0.20 -0.55 8.47 8.37 2dzeA1 MET 118 HA 0.14 0.32 1.08 -0.75 4.52 5.31 2dzeA1 MET 118 HB2 0.03 -0.04 -0.09 -0.04 2.15 2.01 2dzeA1 MET 118 HB3 0.04 -0.06 0.04 -0.04 2.03 2.00 2dzeA1 MET 118 HG2 0.04 0.33 -0.09 -0.04 2.63 2.87 2dzeA1 MET 118 HG3 0.05 0.01 -0.09 -0.04 2.56 2.49 2dzeA1 MET 118 HE3 0.01 0.05 -0.01 -0.04 2.10 2.11 2dzeA1 GLU 119 H 0.18 0.64 0.31 -0.55 8.60 9.18 2dzeA1 GLU 119 HA 0.07 -0.01 0.51 -0.75 4.29 4.11 2dzeA1 GLU 119 HB2 0.12 -0.03 0.23 -0.04 2.09 2.37 2dzeA1 GLU 119 HB3 0.09 -0.01 0.08 -0.04 1.99 2.11 2dzeA1 GLU 119 HG2 0.17 -0.03 0.08 -0.04 2.34 2.52 2dzeA1 GLU 119 HG3 0.43 0.17 0.16 -0.04 2.34 3.06 2dzeA1 GLY 120 H 0.03 0.11 0.19 -0.55 8.43 8.21 2dzeA1 GLY 120 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 2dzeA1 GLY 120 HA3 0.02 0.10 0.38 -0.51 4.01 4.01 2dzeA1 LEU 121 H 0.03 0.56 -0.15 -0.55 8.37 8.26 2dzeA1 LEU 121 HA 0.01 0.24 1.15 -0.75 4.35 4.99 2dzeA1 LEU 121 HB2 0.02 -0.04 0.04 -0.04 1.64 1.63 2dzeA1 LEU 121 HB3 0.01 -0.04 -0.10 -0.04 1.64 1.48 2dzeA1 LEU 121 HG 0.02 0.07 -0.24 -0.04 1.64 1.45 2dzeA1 LEU 121 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 2dzeA1 LEU 121 HD23 0.01 0.05 -0.09 -0.04 0.89 0.81 2dzeA1 ASN 122 H 0.01 0.24 0.06 -0.55 8.53 8.29 2dzeA1 ASN 122 HA 0.01 0.18 0.94 -0.75 4.76 5.13 2dzeA1 ASN 122 HB2 0.00 0.08 0.01 -0.04 2.88 2.93 2dzeA1 ASN 122 HB3 0.00 0.03 0.17 -0.04 2.79 2.95 2dzeA1 ASN 122 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 2dzeA1 ASN 122 HD22 -0.00 0.05 -0.00 -0.04 7.74 7.74 2dzeA1 LEU 123 H 0.01 0.25 0.05 -0.55 8.37 8.13 2dzeA1 LEU 123 HA 0.01 0.09 0.37 -0.75 4.35 4.07 2dzeA1 LEU 123 HB2 0.01 -0.00 0.12 -0.04 1.64 1.72 2dzeA1 LEU 123 HB3 0.01 0.07 0.07 -0.04 1.64 1.74 2dzeA1 LEU 123 HG 0.02 -0.03 0.03 -0.04 1.64 1.61 2dzeA1 LEU 123 HD13 0.03 0.02 0.10 -0.04 0.93 1.03 2dzeA1 LEU 123 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2dzeA1 GLN 124 H 0.00 0.05 -0.16 -0.55 8.47 7.82 2dzeA1 GLN 124 HA -0.00 0.15 0.46 -0.75 4.36 4.22 2dzeA1 GLN 124 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.11 2dzeA1 GLN 124 HB3 -0.00 0.05 0.04 -0.04 2.02 2.06 2dzeA1 GLN 124 HG2 -0.00 0.03 0.03 -0.04 2.40 2.41 2dzeA1 GLN 124 HG3 -0.00 0.05 0.05 -0.04 2.39 2.44 2dzeA1 GLN 124 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2dzeA1 GLN 124 HE22 -0.00 0.07 -0.04 -0.04 7.69 7.67 2dzeA1 GLU 125 H 0.00 0.24 -0.42 -0.55 8.60 7.87 2dzeA1 GLU 125 HA -0.00 0.17 0.74 -0.75 4.29 4.45 2dzeA1 GLU 125 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 2dzeA1 GLU 125 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 2dzeA1 GLU 125 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 2dzeA1 GLU 125 HG3 -0.00 -0.12 -0.13 -0.04 2.34 2.05 2dzeA1 MET 126 H 0.00 0.39 -0.33 -0.55 8.47 7.98 2dzeA1 MET 126 HA -0.00 0.09 0.88 -0.75 4.52 4.73 2dzeA1 MET 126 HB2 0.00 0.12 0.13 -0.04 2.15 2.35 2dzeA1 MET 126 HB3 -0.00 -0.05 -0.02 -0.04 2.03 1.92 2dzeA1 MET 126 HG2 0.00 -0.01 -0.07 -0.04 2.63 2.51 2dzeA1 MET 126 HG3 0.00 0.07 -0.18 -0.04 2.56 2.42 2dzeA1 MET 126 HE3 -0.00 -0.00 -0.22 -0.04 2.10 1.84 2dzeA1 ASP 127 H -0.00 0.06 0.14 -0.55 8.40 8.06 2dzeA1 ASP 127 HA -0.00 0.29 0.75 -0.75 4.63 4.92 2dzeA1 ASP 127 HB2 -0.00 -0.07 0.21 -0.04 2.71 2.81 2dzeA1 ASP 127 HB3 -0.00 0.12 0.09 -0.04 2.70 2.87 2dzeA1 ASP 128 H -0.00 0.17 0.17 -0.55 8.40 8.19 2dzeA1 ASP 128 HA -0.00 0.18 0.21 -0.75 4.63 4.26 2dzeA1 ASP 128 HB2 -0.00 -0.04 0.17 -0.04 2.71 2.80 2dzeA1 ASP 128 HB3 -0.00 0.05 -0.00 -0.04 2.70 2.71 2dzeA1 ALA 129 H -0.00 0.06 -0.04 -0.55 8.40 7.87 2dzeA1 ALA 129 HA -0.00 0.12 0.45 -0.75 4.34 4.16 2dzeA1 ALA 129 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2dzeA1 GLU 130 H -0.00 0.01 -0.37 -0.55 8.60 7.69 2dzeA1 GLU 130 HA -0.00 0.07 0.38 -0.75 4.29 3.98 2dzeA1 GLU 130 HB2 -0.00 0.02 0.10 -0.04 2.09 2.17 2dzeA1 GLU 130 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 2dzeA1 GLU 130 HG2 -0.00 0.05 0.01 -0.04 2.34 2.37 2dzeA1 GLU 130 HG3 -0.00 -0.09 0.02 -0.04 2.34 2.23 2dzeA1 ILE 131 H -0.00 0.52 -0.19 -0.55 8.25 8.02 2dzeA1 ILE 131 HA -0.00 -0.01 0.32 -0.75 4.18 3.74 2dzeA1 ILE 131 HB -0.00 0.09 0.08 -0.04 1.89 2.02 2dzeA1 ILE 131 HG12 0.00 -0.09 -0.01 -0.04 1.49 1.35 2dzeA1 ILE 131 HG13 -0.00 0.10 -0.07 -0.04 1.21 1.20 2dzeA1 ILE 131 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.73 2dzeA1 ILE 131 HD13 0.00 0.03 -0.04 -0.04 0.88 0.83 2dzeA1 LYS 132 H -0.01 0.36 -0.30 -0.55 8.42 7.92 2dzeA1 LYS 132 HA -0.01 -0.01 0.29 -0.75 4.32 3.83 2dzeA1 LYS 132 HB2 -0.01 0.00 0.08 -0.04 1.87 1.91 2dzeA1 LYS 132 HB3 -0.00 0.09 0.17 -0.04 1.79 2.00 2dzeA1 LYS 132 HG2 -0.00 0.03 -0.15 -0.04 1.46 1.29 2dzeA1 LYS 132 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.38 2dzeA1 LYS 132 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2dzeA1 LYS 132 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2dzeA1 LYS 132 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2dzeA1 LYS 132 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2dzeA1 LYS 133 H -0.01 0.34 -0.28 -0.55 8.42 7.93 2dzeA1 LYS 133 HA -0.01 0.10 0.34 -0.75 4.32 4.00 2dzeA1 LYS 133 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 2dzeA1 LYS 133 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.72 2dzeA1 LYS 133 HG2 -0.00 0.05 0.00 -0.04 1.46 1.47 2dzeA1 LYS 133 HG3 -0.00 -0.07 -0.02 -0.04 1.46 1.33 2dzeA1 LYS 133 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2dzeA1 LYS 133 HD3 -0.00 0.06 -0.22 -0.04 1.68 1.48 2dzeA1 LYS 133 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2dzeA1 LYS 133 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.90 2dzeA1 VAL 134 H -0.01 0.34 -0.15 -0.55 8.24 7.87 2dzeA1 VAL 134 HA -0.01 -0.04 0.32 -0.75 4.13 3.64 2dzeA1 VAL 134 HB -0.00 0.05 0.03 -0.04 2.12 2.16 2dzeA1 VAL 134 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 2dzeA1 VAL 134 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 2dzeA1 LYS 135 H -0.01 0.07 0.15 -0.55 8.42 8.07 2dzeA1 LYS 135 HA -0.02 0.10 0.64 -0.75 4.32 4.29 2dzeA1 LYS 135 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 2dzeA1 LYS 135 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2dzeA1 LYS 135 HG2 -0.02 0.04 -0.31 -0.04 1.46 1.13 2dzeA1 LYS 135 HG3 -0.01 0.02 0.02 -0.04 1.46 1.44 2dzeA1 LYS 135 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2dzeA1 LYS 135 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 2dzeA1 LYS 135 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 2dzeA1 LYS 135 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2dzeA1 VAL 136 H -0.03 0.16 0.16 -0.55 8.24 7.98 2dzeA1 VAL 136 HA -0.03 0.14 0.60 -0.75 4.13 4.09 2dzeA1 VAL 136 HB -0.06 -0.07 0.04 -0.04 2.12 1.99 2dzeA1 VAL 136 HG13 -0.10 -0.01 -0.36 -0.04 0.97 0.46 2dzeA1 VAL 136 HG23 -0.04 0.07 -0.27 -0.04 0.95 0.67 2dzeA1 ASP 137 H -0.02 0.27 0.08 -0.55 8.40 8.18 2dzeA1 ASP 137 HA -0.04 0.15 0.82 -0.75 4.63 4.81 2dzeA1 ASP 137 HB2 -0.01 0.10 0.04 -0.04 2.71 2.80 2dzeA1 ASP 137 HB3 -0.01 0.02 0.17 -0.04 2.70 2.84 2dzeA1 ILE 138 H -0.07 0.27 0.03 -0.55 8.25 7.93 2dzeA1 ILE 138 HA -0.15 0.11 0.20 -0.75 4.18 3.58 2dzeA1 ILE 138 HB -0.14 0.05 0.06 -0.04 1.89 1.82 2dzeA1 ILE 138 HG12 -0.13 0.06 -0.04 -0.04 1.49 1.34 2dzeA1 ILE 138 HG13 -0.07 -0.05 0.00 -0.04 1.21 1.05 2dzeA1 ILE 138 HG23 -0.06 0.01 -0.02 -0.04 0.93 0.82 2dzeA1 ILE 138 HD13 -0.77 0.02 -0.02 -0.04 0.88 0.06 2dzeA1 SER 139 H -0.06 0.05 -0.28 -0.55 8.46 7.63 2dzeA1 SER 139 HA -0.11 0.08 0.38 -0.75 4.49 4.09 2dzeA1 SER 139 HB2 -0.07 0.05 0.09 -0.04 3.95 3.98 2dzeA1 SER 139 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.88 2dzeA1 LYS 140 H -0.05 0.42 -0.50 -0.55 8.42 7.73 2dzeA1 LYS 140 HA -0.01 0.21 0.89 -0.75 4.32 4.65 2dzeA1 LYS 140 HB2 0.02 0.10 0.11 -0.04 1.87 2.06 2dzeA1 LYS 140 HB3 0.09 -0.11 0.25 -0.04 1.79 1.98 2dzeA1 LYS 140 HG2 0.06 0.05 -0.05 -0.04 1.46 1.49 2dzeA1 LYS 140 HG3 0.00 -0.11 -0.23 -0.04 1.46 1.08 2dzeA1 LYS 140 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2dzeA1 LYS 140 HD3 0.05 0.03 0.01 -0.04 1.68 1.72 2dzeA1 LYS 140 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2dzeA1 LYS 140 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2dzeA1 VAL 141 H -0.10 0.42 -0.12 -0.55 8.24 7.88 2dzeA1 VAL 141 HA 0.11 0.25 0.94 -0.75 4.13 4.68 2dzeA1 VAL 141 HB -0.06 0.05 0.20 -0.04 2.12 2.27 2dzeA1 VAL 141 HG13 0.07 0.00 -0.21 -0.04 0.97 0.79 2dzeA1 VAL 141 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.71 2dzeA1 TRP 142 H 0.37 0.60 0.39 -0.55 7.97 8.78 2dzeA1 TRP 142 HA 0.04 0.16 1.09 -0.75 4.62 5.16 2dzeA1 TRP 142 HB2 0.02 -0.07 0.06 -0.04 3.23 3.20 2dzeA1 TRP 142 HB3 0.01 0.07 -0.08 -0.04 3.23 3.20 2dzeA1 TRP 142 HD1 0.01 0.09 -0.16 -0.04 7.22 7.13 2dzeA1 TRP 142 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.07 2dzeA1 TRP 142 HE3 -0.01 0.06 -0.32 -0.04 7.59 7.27 2dzeA1 TRP 142 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 2dzeA1 TRP 142 HZ3 -0.02 0.06 -0.17 -0.04 7.13 6.96 2dzeA1 TRP 142 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.08 2dzeA1 ARG 143 H 0.16 0.58 0.25 -0.55 8.46 8.90 2dzeA1 ARG 143 HA 0.18 0.31 1.03 -0.75 4.34 5.11 2dzeA1 ARG 143 HB2 0.13 -0.04 -0.06 -0.04 1.90 1.89 2dzeA1 ARG 143 HB3 0.13 0.02 -0.03 -0.04 1.80 1.88 2dzeA1 ARG 143 HG2 -0.06 0.10 -0.25 -0.04 1.67 1.41 2dzeA1 ARG 143 HG3 0.03 -0.18 -0.03 -0.04 1.67 1.44 2dzeA1 ARG 143 HD2 0.11 -0.09 -0.13 -0.04 3.22 3.06 2dzeA1 ARG 143 HD3 -0.11 0.07 -0.09 -0.04 3.22 3.05 2dzeA1 SER 144 H 0.12 0.64 0.24 -0.55 8.46 8.92 2dzeA1 SER 144 HA 0.07 0.05 0.82 -0.75 4.49 4.67 2dzeA1 SER 144 HB2 0.07 0.04 -0.13 -0.04 3.95 3.89 2dzeA1 SER 144 HB3 0.07 -0.05 0.12 -0.04 3.93 4.03 2dzeA1 ILE 145 H 0.02 0.16 0.09 -0.55 8.25 7.97 2dzeA1 ILE 145 HA 0.09 0.12 0.58 -0.75 4.18 4.22 2dzeA1 ILE 145 HB -0.10 -0.02 0.11 -0.04 1.89 1.84 2dzeA1 ILE 145 HG12 0.12 0.04 -0.09 -0.04 1.49 1.52 2dzeA1 ILE 145 HG13 0.06 -0.06 -0.05 -0.04 1.21 1.12 2dzeA1 ILE 145 HG23 -0.17 0.00 -0.24 -0.04 0.93 0.47 2dzeA1 ILE 145 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 2dzeA1 LEU 146 H 0.15 0.77 0.34 -0.55 8.37 9.08 2dzeA1 LEU 146 HA 0.09 0.06 0.64 -0.75 4.35 4.37 2dzeA1 LEU 146 HB2 0.22 0.06 0.29 -0.04 1.64 2.17 2dzeA1 LEU 146 HB3 0.15 -0.05 0.15 -0.04 1.64 1.84 2dzeA1 LEU 146 HG 0.13 0.06 -0.03 -0.04 1.64 1.77 2dzeA1 LEU 146 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 2dzeA1 LEU 146 HD23 0.06 0.00 -0.12 -0.04 0.89 0.80 2dzeA1 ALA 147 H 0.04 0.35 0.13 -0.55 8.40 8.38 2dzeA1 ALA 147 HA 0.13 0.10 -0.01 -0.75 4.34 3.80 2dzeA1 ALA 147 HB3 -0.11 0.01 0.04 -0.04 1.41 1.31 2dzeA1 GLU 148 H 0.09 0.02 -0.25 -0.55 8.60 7.91 2dzeA1 GLU 148 HA 0.09 0.18 0.74 -0.75 4.29 4.55 2dzeA1 GLU 148 HB2 0.06 -0.02 -0.02 -0.04 2.09 2.07 2dzeA1 GLU 148 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 2dzeA1 GLU 148 HG2 0.04 -0.06 0.02 -0.04 2.34 2.29 2dzeA1 GLU 148 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 2dzeA1 LYS 149 H 0.16 0.29 -0.30 -0.55 8.42 8.02 2dzeA1 LYS 149 HA 0.06 0.24 0.93 -0.75 4.32 4.80 2dzeA1 LYS 149 HB2 0.13 -0.02 0.21 -0.04 1.87 2.15 2dzeA1 LYS 149 HB3 0.08 0.01 0.12 -0.04 1.79 1.95 2dzeA1 LYS 149 HG2 0.08 -0.13 -0.29 -0.04 1.46 1.08 2dzeA1 LYS 149 HG3 0.09 -0.05 -0.02 -0.04 1.46 1.44 2dzeA1 LYS 149 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 2dzeA1 LYS 149 HD3 0.05 0.17 0.02 -0.04 1.68 1.87 2dzeA1 LYS 149 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.88 2dzeA1 LYS 149 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 2dzeA1 PRO 150 HA -0.48 0.24 0.69 -0.51 4.44 4.38 2dzeA1 PRO 150 HB2 -0.18 -0.02 -0.11 -0.04 2.28 1.93 2dzeA1 PRO 150 HB3 -0.26 0.01 0.02 -0.04 2.02 1.75 2dzeA1 PRO 150 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 2dzeA1 PRO 150 HG3 0.08 0.05 0.01 -0.04 2.03 2.13 2dzeA1 PRO 150 HD2 0.05 0.19 -0.14 -0.04 3.68 3.74 2dzeA1 PRO 150 HD3 0.16 0.21 -0.28 -0.04 3.65 3.69 2dzeA1 ARG 151 H -0.30 0.59 0.36 -0.55 8.46 8.55 2dzeA1 ARG 151 HA -0.09 0.12 0.73 -0.75 4.34 4.34 2dzeA1 ARG 151 HB2 -0.16 0.05 0.12 -0.04 1.90 1.87 2dzeA1 ARG 151 HB3 -0.18 -0.13 0.23 -0.04 1.80 1.67 2dzeA1 ARG 151 HG2 -0.09 -0.00 -0.16 -0.04 1.67 1.38 2dzeA1 ARG 151 HG3 -0.07 0.03 0.04 -0.04 1.67 1.62 2dzeA1 ARG 151 HD2 -0.14 -0.03 -0.04 -0.04 3.22 2.97 2dzeA1 ARG 151 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 2dzeA1 VAL 152 H -0.07 0.22 0.07 -0.55 8.24 7.91 2dzeA1 VAL 152 HA -0.09 0.31 1.15 -0.75 4.13 4.75 2dzeA1 VAL 152 HB -0.04 -0.02 0.11 -0.04 2.12 2.12 2dzeA1 VAL 152 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 2dzeA1 VAL 152 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2dzeA1 THR 153 H -0.11 0.73 0.40 -0.55 8.28 8.75 2dzeA1 THR 153 HA -0.21 0.15 0.93 -0.75 4.39 4.51 2dzeA1 THR 153 HB -0.21 -0.06 0.05 -0.04 4.32 4.06 2dzeA1 THR 153 HG23 -0.52 0.01 -0.11 -0.04 1.22 0.56 2dzeA1 ARG 154 H -0.32 0.21 0.17 -0.55 8.46 7.97 2dzeA1 ARG 154 HA -0.22 0.27 1.04 -0.75 4.34 4.67 2dzeA1 ARG 154 HB2 -0.08 -0.06 0.09 -0.04 1.90 1.81 2dzeA1 ARG 154 HB3 0.01 0.12 0.04 -0.04 1.80 1.93 2dzeA1 ARG 154 HG2 0.06 0.07 0.05 -0.04 1.67 1.81 2dzeA1 ARG 154 HG3 -0.04 -0.11 -0.32 -0.04 1.67 1.16 2dzeA1 ARG 154 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2dzeA1 ARG 154 HD3 0.06 0.07 -0.01 -0.04 3.22 3.30 2dzeA1 PHE 155 H 0.11 0.67 0.21 -0.55 8.34 8.78 2dzeA1 PHE 155 HA 0.01 0.09 0.89 -0.75 4.62 4.86 2dzeA1 PHE 155 HB2 -0.01 0.15 0.11 -0.04 3.15 3.36 2dzeA1 PHE 155 HB3 -0.02 0.02 0.01 -0.04 3.06 3.02 2dzeA1 PHE 155 HD2 -0.04 -0.05 -0.34 -0.04 7.28 6.81 2dzeA1 PHE 155 HE2 -0.06 -0.02 -0.24 -0.04 7.38 7.01 2dzeA1 PHE 155 HZ -0.05 -0.02 -0.17 -0.04 7.32 7.03 2dzeA1 ASN 156 H 0.11 0.09 0.17 -0.55 8.53 8.35 2dzeA1 ASN 156 HA 0.12 0.12 0.54 -0.75 4.76 4.79 2dzeA1 ASN 156 HB2 0.06 -0.05 0.16 -0.04 2.88 3.01 2dzeA1 ASN 156 HB3 0.07 0.02 0.05 -0.04 2.79 2.89 2dzeA1 ASN 156 HD21 0.05 -0.00 0.02 -0.04 7.03 7.06 2dzeA1 ASN 156 HD22 0.05 -0.03 0.03 -0.04 7.74 7.75 2dzeA1 ILE 157 H -0.02 0.14 0.28 -0.55 8.25 8.10 2dzeA1 ILE 157 HA -0.11 0.22 0.77 -0.75 4.18 4.31 2dzeA1 ILE 157 HB -0.35 -0.13 0.15 -0.04 1.89 1.51 2dzeA1 ILE 157 HG12 -0.73 0.12 0.03 -0.04 1.49 0.87 2dzeA1 ILE 157 HG13 -1.64 -0.10 -0.21 -0.04 1.21 -0.78 2dzeA1 ILE 157 HG23 -0.09 0.07 -0.31 -0.04 0.93 0.56 2dzeA1 ILE 157 HD13 -1.40 0.02 0.01 -0.04 0.88 -0.53 2dzeA1 GLN 158 H -0.19 0.17 0.15 -0.55 8.47 8.05 2dzeA1 GLN 158 HA 0.03 0.17 0.51 -0.75 4.36 4.31 2dzeA1 GLN 158 HB2 -0.04 0.03 0.10 -0.04 2.15 2.20 2dzeA1 GLN 158 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 2dzeA1 GLN 158 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.27 2dzeA1 GLN 158 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.35 2dzeA1 GLN 158 HE21 0.03 0.01 -0.13 -0.04 6.97 6.84 2dzeA1 GLN 158 HE22 0.00 -0.02 -0.28 -0.04 7.69 7.35 2dzeA1 TRP 159 H -0.46 0.03 -0.07 -0.55 7.97 6.93 2dzeA1 TRP 159 HA 0.02 0.01 0.27 -0.75 4.62 4.16 2dzeA1 TRP 159 HB2 -0.08 0.17 0.04 -0.04 3.23 3.32 2dzeA1 TRP 159 HB3 -0.21 -0.04 0.16 -0.04 3.23 3.11 2dzeA1 TRP 159 HD1 -0.08 0.16 -0.17 -0.04 7.22 7.08 2dzeA1 TRP 159 HE1 -0.13 -0.06 -0.05 -0.04 10.20 9.91 2dzeA1 TRP 159 HE3 -1.07 0.00 -0.02 -0.04 7.59 6.46 2dzeA1 TRP 159 HZ2 -0.57 0.20 -0.10 -0.04 7.44 6.93 2dzeA1 TRP 159 HZ3 -0.86 0.03 -0.08 -0.04 7.13 6.18 2dzeA1 TRP 159 HH2 -2.06 0.08 -0.04 -0.04 7.19 5.12 2dzeA1 ASP 160 H 0.25 0.12 0.12 -0.55 8.40 8.34 2dzeA1 ASP 160 HA 0.17 0.23 0.71 -0.75 4.63 4.98 2dzeA1 ASP 160 HB2 0.10 0.07 0.12 -0.04 2.71 2.95 2dzeA1 ASP 160 HB3 0.10 0.04 0.08 -0.04 2.70 2.87