============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 29 1.040 27.872 71.747 48.816 -99.200 -91.000 TRP6 29 1.020 28.701 71.308 46.702 -99.200 -91.000 TYR 33 0.840 33.081 59.549 49.963 -99.200 -91.000 HIS 46 0.900 14.964 39.429 35.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d66A1 GLU 8 HA 0.02 -0.02 0.15 -0.75 4.29 3.69 1d66A1 GLU 8 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 1d66A1 GLU 8 HB3 0.02 -0.01 -0.09 -0.04 1.99 1.87 1d66A1 GLU 8 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1d66A1 GLU 8 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 1d66A1 GLN 9 H 0.04 0.19 0.04 -0.55 8.47 8.20 1d66A1 GLN 9 HA 0.06 0.01 0.42 -0.75 4.36 4.10 1d66A1 GLN 9 HB2 0.05 -0.01 0.15 -0.04 2.15 2.30 1d66A1 GLN 9 HB3 0.13 -0.02 0.10 -0.04 2.02 2.19 1d66A1 GLN 9 HG2 0.04 -0.02 0.00 -0.04 2.40 2.38 1d66A1 GLN 9 HG3 0.05 -0.04 0.00 -0.04 2.39 2.36 1d66A1 GLN 9 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 1d66A1 GLN 9 HE22 0.04 -0.06 0.00 -0.04 7.69 7.63 1d66A1 ALA 10 H 0.06 0.18 0.25 -0.55 8.40 8.35 1d66A1 ALA 10 HA 0.12 -0.01 0.47 -0.75 4.34 4.17 1d66A1 ALA 10 HB3 0.03 -0.01 0.07 -0.04 1.41 1.47 1d66A1 CYS 11 H -0.07 -0.07 0.15 -0.55 8.50 7.95 1d66A1 CYS 11 HA -0.30 0.23 0.50 -0.75 4.58 4.27 1d66A1 CYS 11 HB2 -0.59 0.19 0.11 -0.04 2.97 2.63 1d66A1 CYS 11 HB3 -0.80 0.01 0.09 -0.04 2.97 2.23 1d66A1 ASP 12 H -0.14 0.56 0.38 -0.55 8.40 8.65 1d66A1 ASP 12 HA -0.04 0.11 0.34 -0.75 4.63 4.29 1d66A1 ASP 12 HB2 -0.06 0.03 0.24 -0.04 2.71 2.87 1d66A1 ASP 12 HB3 -0.05 0.04 -0.02 -0.04 2.70 2.64 1d66A1 ILE 13 H -0.06 0.07 -0.10 -0.55 8.25 7.62 1d66A1 ILE 13 HA -0.07 0.18 0.68 -0.75 4.18 4.21 1d66A1 ILE 13 HB 0.03 -0.00 0.11 -0.04 1.89 1.98 1d66A1 ILE 13 HG12 -0.18 0.04 0.08 -0.04 1.49 1.39 1d66A1 ILE 13 HG13 -0.17 0.04 0.03 -0.04 1.21 1.06 1d66A1 ILE 13 HG23 0.31 -0.03 -0.14 -0.04 0.93 1.02 1d66A1 ILE 13 HD13 -0.80 0.02 -0.03 -0.04 0.88 0.03 1d66A1 CYS 14 H 0.01 0.04 -0.10 -0.55 8.50 7.90 1d66A1 CYS 14 HA 0.05 0.11 0.28 -0.75 4.58 4.26 1d66A1 CYS 14 HB2 0.01 -0.01 0.02 -0.04 2.97 2.95 1d66A1 CYS 14 HB3 0.03 0.10 -0.22 -0.04 2.97 2.84 1d66A1 ARG 15 H -0.01 0.59 -0.28 -0.55 8.46 8.21 1d66A1 ARG 15 HA 0.00 0.03 0.33 -0.75 4.34 3.95 1d66A1 ARG 15 HB2 -0.02 0.01 0.03 -0.04 1.90 1.88 1d66A1 ARG 15 HB3 -0.01 0.03 -0.11 -0.04 1.80 1.67 1d66A1 ARG 15 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 1d66A1 ARG 15 HG3 0.00 0.11 -0.32 -0.04 1.67 1.42 1d66A1 ARG 15 HD2 0.02 0.01 -0.06 -0.04 3.22 3.14 1d66A1 ARG 15 HD3 0.00 -0.04 -0.09 -0.04 3.22 3.05 1d66A1 LEU 16 H -0.03 0.50 -0.14 -0.55 8.37 8.16 1d66A1 LEU 16 HA -0.03 -0.00 0.35 -0.75 4.35 3.92 1d66A1 LEU 16 HB2 -0.05 0.10 0.26 -0.04 1.64 1.91 1d66A1 LEU 16 HB3 -0.06 0.11 0.21 -0.04 1.64 1.85 1d66A1 LEU 16 HG -0.06 0.01 -0.05 -0.04 1.64 1.51 1d66A1 LEU 16 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.89 1d66A1 LEU 16 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.72 1d66A1 LYS 17 H -0.01 0.26 -0.54 -0.55 8.42 7.58 1d66A1 LYS 17 HA -0.01 0.11 0.48 -0.75 4.32 4.15 1d66A1 LYS 17 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1d66A1 LYS 17 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1d66A1 LYS 17 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.33 1d66A1 LYS 17 HG3 -0.06 0.02 -0.05 -0.04 1.46 1.34 1d66A1 LYS 17 HD2 0.06 -0.11 -0.32 -0.04 1.69 1.28 1d66A1 LYS 17 HD3 0.14 -0.05 -0.12 -0.04 1.68 1.61 1d66A1 LYS 17 HE2 -0.30 0.01 -0.06 -0.04 2.99 2.61 1d66A1 LYS 17 HE3 -0.09 -0.07 -0.09 -0.04 2.99 2.70 1d66A1 LYS 18 H 0.00 0.36 -0.18 -0.55 8.42 8.05 1d66A1 LYS 18 HA 0.01 -0.01 0.34 -0.75 4.32 3.91 1d66A1 LYS 18 HB2 0.01 0.15 -0.02 -0.04 1.87 1.96 1d66A1 LYS 18 HB3 0.01 -0.09 0.22 -0.04 1.79 1.89 1d66A1 LYS 18 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 1d66A1 LYS 18 HG3 -0.00 0.11 -0.15 -0.04 1.46 1.37 1d66A1 LYS 18 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1d66A1 LYS 18 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 1d66A1 LYS 18 HE2 -0.00 0.05 0.00 -0.04 2.99 2.99 1d66A1 LYS 18 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1d66A1 LEU 19 H 0.02 0.42 -0.04 -0.55 8.37 8.22 1d66A1 LEU 19 HA 0.02 0.26 0.91 -0.75 4.35 4.79 1d66A1 LEU 19 HB2 0.04 -0.12 -0.06 -0.04 1.64 1.46 1d66A1 LEU 19 HB3 0.04 -0.09 0.06 -0.04 1.64 1.61 1d66A1 LEU 19 HG 0.04 0.20 -0.33 -0.04 1.64 1.51 1d66A1 LEU 19 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.87 1d66A1 LEU 19 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 1d66A1 LYS 20 H 0.02 0.16 0.09 -0.55 8.42 8.14 1d66A1 LYS 20 HA 0.02 0.16 0.77 -0.75 4.32 4.51 1d66A1 LYS 20 HB2 0.02 0.04 0.06 -0.04 1.87 1.95 1d66A1 LYS 20 HB3 0.02 -0.05 0.13 -0.04 1.79 1.85 1d66A1 LYS 20 HG2 0.02 0.11 -0.24 -0.04 1.46 1.32 1d66A1 LYS 20 HG3 0.02 0.03 0.00 -0.04 1.46 1.47 1d66A1 LYS 20 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1d66A1 LYS 20 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1d66A1 LYS 20 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1d66A1 LYS 20 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1d66A1 CYS 21 H 0.03 0.25 0.12 -0.55 8.50 8.35 1d66A1 CYS 21 HA 0.03 -0.00 0.72 -0.75 4.58 4.58 1d66A1 CYS 21 HB2 0.03 0.07 0.12 -0.04 2.97 3.15 1d66A1 CYS 21 HB3 0.06 0.18 0.06 -0.04 2.97 3.23 1d66A1 SER 22 H 0.04 -0.03 0.22 -0.55 8.46 8.14 1d66A1 SER 22 HA 0.03 0.24 0.60 -0.75 4.49 4.60 1d66A1 SER 22 HB2 0.03 0.13 0.13 -0.04 3.95 4.19 1d66A1 SER 22 HB3 0.02 0.08 0.17 -0.04 3.93 4.16 1d66A1 LYS 23 H 0.11 -0.15 -0.01 -0.55 8.42 7.81 1d66A1 LYS 23 HA 0.30 -0.06 0.17 -0.75 4.32 3.98 1d66A1 LYS 23 HB2 0.05 0.28 0.22 -0.04 1.87 2.39 1d66A1 LYS 23 HB3 0.06 0.05 0.09 -0.04 1.79 1.94 1d66A1 LYS 23 HG2 0.11 0.09 -0.40 -0.04 1.46 1.22 1d66A1 LYS 23 HG3 0.09 -0.21 -0.48 -0.04 1.46 0.82 1d66A1 LYS 23 HD2 0.04 0.12 -0.21 -0.04 1.69 1.59 1d66A1 LYS 23 HD3 0.04 0.05 -0.15 -0.04 1.68 1.57 1d66A1 LYS 23 HE2 0.04 0.13 -0.17 -0.04 2.99 2.95 1d66A1 LYS 23 HE3 0.04 -0.00 -0.11 -0.04 2.99 2.88 1d66A1 GLU 24 H 0.11 -0.12 -0.13 -0.55 8.60 7.90 1d66A1 GLU 24 HA 0.01 0.20 0.67 -0.75 4.29 4.41 1d66A1 GLU 24 HB2 0.03 0.13 -0.07 -0.04 2.09 2.14 1d66A1 GLU 24 HB3 0.03 0.07 -0.03 -0.04 1.99 2.01 1d66A1 GLU 24 HG2 0.07 -0.36 0.22 -0.04 2.34 2.22 1d66A1 GLU 24 HG3 0.04 0.22 0.09 -0.04 2.34 2.65 1d66A1 LYS 25 H -0.09 0.26 0.16 -0.55 8.42 8.21 1d66A1 LYS 25 HA 0.12 0.07 0.42 -0.75 4.32 4.17 1d66A1 LYS 25 HB2 -0.12 0.02 0.06 -0.04 1.87 1.79 1d66A1 LYS 25 HB3 -0.20 0.02 0.03 -0.04 1.79 1.60 1d66A1 LYS 25 HG2 -0.69 0.00 0.00 -0.04 1.46 0.73 1d66A1 LYS 25 HG3 -0.47 0.10 0.06 -0.04 1.46 1.11 1d66A1 LYS 25 HD2 -0.16 -0.02 0.04 -0.04 1.69 1.52 1d66A1 LYS 25 HD3 -0.21 0.04 0.05 -0.04 1.68 1.51 1d66A1 LYS 25 HE2 -0.08 0.01 0.05 -0.04 2.99 2.93 1d66A1 LYS 25 HE3 -0.10 0.02 0.14 -0.04 2.99 3.01 1d66A1 PRO 26 HA 0.09 0.03 0.31 -0.51 4.44 4.36 1d66A1 PRO 26 HB2 0.05 0.02 -0.03 -0.04 2.28 2.28 1d66A1 PRO 26 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1d66A1 PRO 26 HG2 0.04 -0.07 0.13 -0.04 2.03 2.09 1d66A1 PRO 26 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 1d66A1 PRO 26 HD2 0.03 0.09 -0.21 -0.04 3.68 3.54 1d66A1 PRO 26 HD3 0.01 0.15 0.49 -0.04 3.65 4.26 1d66A1 LYS 27 H 0.07 0.32 0.17 -0.55 8.42 8.43 1d66A1 LYS 27 HA 0.09 0.07 0.96 -0.75 4.32 4.69 1d66A1 LYS 27 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 1d66A1 LYS 27 HB3 0.02 -0.09 0.05 -0.04 1.79 1.73 1d66A1 LYS 27 HG2 0.05 -0.06 0.07 -0.04 1.46 1.48 1d66A1 LYS 27 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.37 1d66A1 LYS 27 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1d66A1 LYS 27 HD3 0.01 0.02 -0.27 -0.04 1.68 1.40 1d66A1 LYS 27 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.90 1d66A1 LYS 27 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1d66A1 CYS 28 H 0.06 0.03 0.09 -0.55 8.50 8.13 1d66A1 CYS 28 HA 0.09 0.22 0.72 -0.75 4.58 4.85 1d66A1 CYS 28 HB2 0.06 -0.20 0.18 -0.04 2.97 2.98 1d66A1 CYS 28 HB3 0.09 0.14 0.06 -0.04 2.97 3.22 1d66A1 ALA 29 H 0.02 0.09 0.18 -0.55 8.40 8.14 1d66A1 ALA 29 HA -0.03 0.15 0.29 -0.75 4.34 4.00 1d66A1 ALA 29 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1d66A1 LYS 30 H -0.05 0.02 -0.06 -0.55 8.42 7.79 1d66A1 LYS 30 HA -0.20 0.15 0.36 -0.75 4.32 3.88 1d66A1 LYS 30 HB2 -0.04 -0.13 0.07 -0.04 1.87 1.74 1d66A1 LYS 30 HB3 -0.25 0.08 -0.09 -0.04 1.79 1.48 1d66A1 LYS 30 HG2 -0.13 0.08 0.01 -0.04 1.46 1.38 1d66A1 LYS 30 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.36 1d66A1 LYS 30 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.59 1d66A1 LYS 30 HD3 0.09 0.03 -0.05 -0.04 1.68 1.71 1d66A1 LYS 30 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 1d66A1 LYS 30 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1d66A1 CYS 31 H -0.06 0.01 -0.27 -0.55 8.50 7.63 1d66A1 CYS 31 HA -0.23 0.05 0.22 -0.75 4.58 3.86 1d66A1 CYS 31 HB2 0.02 -0.09 0.10 -0.04 2.97 2.96 1d66A1 CYS 31 HB3 0.07 0.33 -0.11 -0.04 2.97 3.22 1d66A1 LEU 32 H -0.06 0.65 -0.11 -0.55 8.37 8.31 1d66A1 LEU 32 HA -0.04 0.01 0.34 -0.75 4.35 3.91 1d66A1 LEU 32 HB2 -0.02 0.02 -0.10 -0.04 1.64 1.50 1d66A1 LEU 32 HB3 -0.06 0.09 0.07 -0.04 1.64 1.70 1d66A1 LEU 32 HG -0.04 0.03 -0.22 -0.04 1.64 1.37 1d66A1 LEU 32 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1d66A1 LEU 32 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1d66A1 LYS 33 H -0.14 0.45 -0.17 -0.55 8.42 8.01 1d66A1 LYS 33 HA -0.10 0.03 0.37 -0.75 4.32 3.86 1d66A1 LYS 33 HB2 -0.17 0.09 0.13 -0.04 1.87 1.88 1d66A1 LYS 33 HB3 -0.13 -0.04 0.05 -0.04 1.79 1.64 1d66A1 LYS 33 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.36 1d66A1 LYS 33 HG3 -0.08 -0.08 0.05 -0.04 1.46 1.31 1d66A1 LYS 33 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.56 1d66A1 LYS 33 HD3 -0.07 -0.03 -0.06 -0.04 1.68 1.48 1d66A1 LYS 33 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 1d66A1 LYS 33 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1d66A1 ASN 34 H -0.41 0.37 -0.26 -0.55 8.53 7.69 1d66A1 ASN 34 HA -0.30 0.14 0.78 -0.75 4.76 4.63 1d66A1 ASN 34 HB2 -1.51 0.11 0.10 -0.04 2.88 1.54 1d66A1 ASN 34 HB3 -1.69 -0.06 0.05 -0.04 2.79 1.05 1d66A1 ASN 34 HD21 -0.34 -0.06 -0.05 -0.04 7.03 6.55 1d66A1 ASN 34 HD22 -0.48 0.05 -0.05 -0.04 7.74 7.22 1d66A1 ASN 35 H -0.16 0.39 -0.27 -0.55 8.53 7.94 1d66A1 ASN 35 HA -0.01 0.01 0.33 -0.75 4.76 4.34 1d66A1 ASN 35 HB2 -0.02 0.02 -0.03 -0.04 2.88 2.80 1d66A1 ASN 35 HB3 0.03 0.06 0.08 -0.04 2.79 2.92 1d66A1 ASN 35 HD21 0.04 -0.06 0.01 -0.04 7.03 6.98 1d66A1 ASN 35 HD22 0.04 0.01 0.05 -0.04 7.74 7.79 1d66A1 TRP 36 H 0.01 0.28 -0.09 -0.55 7.97 7.63 1d66A1 TRP 36 HA -0.01 0.21 0.78 -0.75 4.62 4.85 1d66A1 TRP 36 HB2 -0.02 -0.17 -0.06 -0.04 3.23 2.93 1d66A1 TRP 36 HB3 -0.02 -0.03 0.05 -0.04 3.23 3.18 1d66A1 TRP 36 HD1 -0.01 0.20 -0.19 -0.04 7.22 7.19 1d66A1 TRP 36 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.16 1d66A1 TRP 36 HE3 -0.03 -0.14 -0.14 -0.04 7.59 7.24 1d66A1 TRP 36 HZ2 -0.01 0.03 -0.03 -0.04 7.44 7.39 1d66A1 TRP 36 HZ3 -0.02 -0.09 -0.14 -0.04 7.13 6.84 1d66A1 TRP 36 HH2 -0.01 0.01 -0.07 -0.04 7.19 7.08 1d66A1 GLU 37 H 0.15 0.15 0.06 -0.55 8.60 8.41 1d66A1 GLU 37 HA 0.08 0.11 0.47 -0.75 4.29 4.19 1d66A1 GLU 37 HB2 0.04 0.07 0.06 -0.04 2.09 2.23 1d66A1 GLU 37 HB3 0.03 -0.03 0.14 -0.04 1.99 2.09 1d66A1 GLU 37 HG2 0.02 -0.10 -0.39 -0.04 2.34 1.83 1d66A1 GLU 37 HG3 0.03 0.06 -0.14 -0.04 2.34 2.25 1d66A1 CYS 38 H 0.06 0.26 0.12 -0.55 8.50 8.40 1d66A1 CYS 38 HA -0.03 -0.00 0.75 -0.75 4.58 4.55 1d66A1 CYS 38 HB2 0.05 -0.06 0.21 -0.04 2.97 3.13 1d66A1 CYS 38 HB3 0.09 0.41 0.45 -0.04 2.97 3.89 1d66A1 ARG 39 H -0.06 0.22 0.15 -0.55 8.46 8.22 1d66A1 ARG 39 HA 0.06 0.21 0.66 -0.75 4.34 4.52 1d66A1 ARG 39 HB2 0.01 0.06 -0.09 -0.04 1.90 1.84 1d66A1 ARG 39 HB3 -0.02 -0.05 0.11 -0.04 1.80 1.79 1d66A1 ARG 39 HG2 0.01 -0.09 -0.24 -0.04 1.67 1.31 1d66A1 ARG 39 HG3 0.04 0.08 -0.06 -0.04 1.67 1.69 1d66A1 ARG 39 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 1d66A1 ARG 39 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1d66A1 TYR 40 H 0.24 0.36 -0.05 -0.55 8.29 8.29 1d66A1 TYR 40 HA 0.02 -0.03 0.76 -0.75 4.56 4.55 1d66A1 TYR 40 HB2 0.01 0.02 0.15 -0.04 3.06 3.20 1d66A1 TYR 40 HB3 0.01 0.14 0.01 -0.04 2.98 3.10 1d66A1 TYR 40 HD2 0.02 0.19 -0.15 -0.04 7.15 7.17 1d66A1 TYR 40 HE2 0.02 0.04 -0.18 -0.04 6.85 6.68 1d66A1 SER 41 H 0.04 0.06 -0.07 -0.55 8.46 7.95 1d66A1 SER 41 HA 0.05 0.13 0.64 -0.75 4.49 4.55 1d66A1 SER 41 HB2 0.01 -0.05 0.04 -0.04 3.95 3.92 1d66A1 SER 41 HB3 0.02 0.16 0.01 -0.04 3.93 4.08 1d66A1 PRO 42 HA 0.03 0.03 0.52 -0.51 4.44 4.51 1d66A1 PRO 42 HB2 0.01 0.12 -0.04 -0.04 2.28 2.34 1d66A1 PRO 42 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1d66A1 PRO 42 HG2 0.01 0.02 -0.02 -0.04 2.03 2.00 1d66A1 PRO 42 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1d66A1 PRO 42 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1d66A1 PRO 42 HD3 0.03 0.15 0.16 -0.04 3.65 3.94 1d66A1 LYS 43 H 0.02 0.09 0.12 -0.55 8.42 8.10 1d66A1 LYS 43 HA 0.01 0.08 0.48 -0.75 4.32 4.14 1d66A1 LYS 43 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1d66A1 LYS 43 HB3 0.01 0.04 -0.00 -0.04 1.79 1.80 1d66A1 LYS 43 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1d66A1 LYS 43 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1d66A1 LYS 43 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1d66A1 LYS 43 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1d66A1 LYS 43 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1d66A1 LYS 43 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1d66A1 THR 44 H 0.01 0.16 0.09 -0.55 8.28 7.99 1d66A1 THR 44 HA 0.00 0.04 0.90 -0.75 4.39 4.58 1d66A1 THR 44 HB 0.00 0.04 0.01 -0.04 4.32 4.33 1d66A1 THR 44 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1d66A1 LYS 45 H 0.00 0.14 0.15 -0.55 8.42 8.15 1d66A1 LYS 45 HA -0.00 -0.03 0.49 -0.75 4.32 4.02 1d66A1 LYS 45 HB2 -0.01 0.10 -0.01 -0.04 1.87 1.91 1d66A1 LYS 45 HB3 -0.00 0.01 0.12 -0.04 1.79 1.88 1d66A1 LYS 45 HG2 -0.00 -0.03 0.13 -0.04 1.46 1.52 1d66A1 LYS 45 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 1d66A1 LYS 45 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1d66A1 LYS 45 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1d66A1 LYS 45 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1d66A1 LYS 45 HE3 -0.01 0.00 -0.11 -0.04 2.99 2.84 1d66A1 ARG 46 H -0.00 0.09 0.14 -0.55 8.46 8.14 1d66A1 ARG 46 HA 0.00 0.17 0.72 -0.75 4.34 4.48 1d66A1 ARG 46 HB2 0.00 -0.01 0.01 -0.04 1.90 1.87 1d66A1 ARG 46 HB3 0.01 -0.06 0.15 -0.04 1.80 1.86 1d66A1 ARG 46 HG2 0.00 0.14 -0.11 -0.04 1.67 1.67 1d66A1 ARG 46 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 1d66A1 ARG 46 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1d66A1 ARG 46 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 1d66A1 SER 47 H 0.01 0.11 0.10 -0.55 8.46 8.14 1d66A1 SER 47 HA -0.07 0.14 0.63 -0.75 4.49 4.44 1d66A1 SER 47 HB2 -0.05 0.08 0.01 -0.04 3.95 3.95 1d66A1 SER 47 HB3 0.02 -0.00 0.07 -0.04 3.93 3.97 1d66A1 PRO 48 HA -0.00 -0.01 0.50 -0.51 4.44 4.41 1d66A1 PRO 48 HB2 -0.01 -0.05 -0.02 -0.04 2.28 2.16 1d66A1 PRO 48 HB3 -0.03 0.06 0.09 -0.04 2.02 2.10 1d66A1 PRO 48 HG2 -0.19 -0.02 0.15 -0.04 2.03 1.93 1d66A1 PRO 48 HG3 -0.11 0.05 0.09 -0.04 2.03 2.02 1d66A1 PRO 48 HD2 -0.20 0.09 0.25 -0.04 3.68 3.78 1d66A1 PRO 48 HD3 -0.08 0.18 0.17 -0.04 3.65 3.88 1d66A1 LEU 49 H 0.02 0.19 0.12 -0.55 8.37 8.16 1d66A1 LEU 49 HA 0.07 0.11 0.62 -0.75 4.35 4.40 1d66A1 LEU 49 HB2 0.03 0.10 0.10 -0.04 1.64 1.82 1d66A1 LEU 49 HB3 0.02 -0.02 0.23 -0.04 1.64 1.83 1d66A1 LEU 49 HG 0.02 -0.04 0.02 -0.04 1.64 1.59 1d66A1 LEU 49 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 1d66A1 LEU 49 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1d66A1 THR 50 H 0.09 0.40 -0.11 -0.55 8.28 8.11 1d66A1 THR 50 HA 0.03 0.18 0.76 -0.75 4.39 4.61 1d66A1 THR 50 HB 0.05 0.03 -0.29 -0.04 4.32 4.07 1d66A1 THR 50 HG23 0.06 -0.15 -0.07 -0.04 1.22 1.02 1d66A1 ARG 51 H 0.02 0.23 0.12 -0.55 8.46 8.28 1d66A1 ARG 51 HA 0.01 0.10 0.25 -0.75 4.34 3.95 1d66A1 ARG 51 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 1d66A1 ARG 51 HB3 0.01 -0.00 0.13 -0.04 1.80 1.90 1d66A1 ARG 51 HG2 0.00 0.06 0.02 -0.04 1.67 1.71 1d66A1 ARG 51 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 1d66A1 ARG 51 HD2 -0.00 0.04 0.03 -0.04 3.22 3.25 1d66A1 ARG 51 HD3 -0.00 -0.10 0.14 -0.04 3.22 3.22 1d66A1 ALA 52 H 0.03 0.08 -0.20 -0.55 8.40 7.75 1d66A1 ALA 52 HA 0.02 0.09 0.29 -0.75 4.34 3.99 1d66A1 ALA 52 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1d66A1 HIS 53 H 0.11 0.11 -0.21 -0.55 8.41 7.88 1d66A1 HIS 53 HA 0.00 0.02 0.16 -0.75 4.63 4.05 1d66A1 HIS 53 HB2 0.00 -0.07 0.09 -0.04 3.26 3.24 1d66A1 HIS 53 HB3 0.00 0.08 0.09 -0.04 3.20 3.34 1d66A1 HIS 53 HD2 0.00 -0.04 0.06 -0.04 6.97 6.95 1d66A1 HIS 53 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 1d66A1 LEU 54 H -0.00 0.34 -0.30 -0.55 8.37 7.87 1d66A1 LEU 54 HA -0.15 0.11 0.60 -0.75 4.35 4.16 1d66A1 LEU 54 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.65 1d66A1 LEU 54 HB3 -0.03 0.03 0.11 -0.04 1.64 1.71 1d66A1 LEU 54 HG -0.03 -0.01 -0.01 -0.04 1.64 1.56 1d66A1 LEU 54 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 1d66A1 LEU 54 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 1d66A1 THR 55 H -0.02 0.58 0.11 -0.55 8.28 8.40 1d66A1 THR 55 HA -0.03 0.02 0.07 -0.75 4.39 3.69 1d66A1 THR 55 HB -0.01 0.01 0.03 -0.04 4.32 4.31 1d66A1 THR 55 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18 1d66A1 GLU 56 H -0.03 0.53 -0.26 -0.55 8.60 8.29 1d66A1 GLU 56 HA -0.01 0.05 0.45 -0.75 4.29 4.03 1d66A1 GLU 56 HB2 0.02 0.11 0.05 -0.04 2.09 2.23 1d66A1 GLU 56 HB3 -0.03 -0.06 0.14 -0.04 1.99 2.00 1d66A1 GLU 56 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1d66A1 GLU 56 HG3 0.07 -0.03 -0.02 -0.04 2.34 2.32 1d66A1 VAL 57 H -0.15 0.36 -0.04 -0.55 8.24 7.86 1d66A1 VAL 57 HA -0.05 -0.04 0.25 -0.75 4.13 3.54 1d66A1 VAL 57 HB -0.28 0.01 0.19 -0.04 2.12 2.01 1d66A1 VAL 57 HG13 -0.26 0.06 0.08 -0.04 0.97 0.80 1d66A1 VAL 57 HG23 -0.05 -0.02 0.07 -0.04 0.95 0.92 1d66A1 GLU 58 H -0.07 0.57 -0.17 -0.55 8.60 8.39 1d66A1 GLU 58 HA -0.04 0.07 0.73 -0.75 4.29 4.30 1d66A1 GLU 58 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 1d66A1 GLU 58 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.96 1d66A1 GLU 58 HG2 -0.04 0.05 -0.04 -0.04 2.34 2.27 1d66A1 GLU 58 HG3 -0.02 0.02 -0.13 -0.04 2.34 2.16 1d66A1 SER 59 H -0.03 0.43 -0.24 -0.55 8.46 8.07 1d66A1 SER 59 HA -0.01 0.18 0.79 -0.75 4.49 4.69 1d66A1 SER 59 HB2 -0.01 0.20 0.22 -0.04 3.95 4.32 1d66A1 SER 59 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.89 1d66A1 ARG 60 H -0.02 0.42 0.07 -0.55 8.46 8.38 1d66A1 ARG 60 HA -0.01 0.05 0.58 -0.75 4.34 4.21 1d66A1 ARG 60 HB2 -0.00 -0.02 -0.01 -0.04 1.90 1.82 1d66A1 ARG 60 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 1d66A1 ARG 60 HG2 0.00 -0.03 -0.12 -0.04 1.67 1.48 1d66A1 ARG 60 HG3 -0.00 0.02 -0.17 -0.04 1.67 1.48 1d66A1 ARG 60 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 1d66A1 ARG 60 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1d66A1 LEU 61 H -0.02 0.26 -0.25 -0.55 8.37 7.82 1d66A1 LEU 61 HA -0.01 0.02 0.40 -0.75 4.35 4.01 1d66A1 LEU 61 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 1d66A1 LEU 61 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 1d66A1 LEU 61 HG -0.01 0.01 -0.14 -0.04 1.64 1.46 1d66A1 LEU 61 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1d66A1 LEU 61 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1d66A1 GLU 62 H -0.01 0.42 -0.14 -0.55 8.60 8.32 1d66A1 GLU 62 HA -0.01 0.02 0.68 -0.75 4.29 4.23 1d66A1 GLU 62 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1d66A1 GLU 62 HB3 -0.01 0.14 0.30 -0.04 1.99 2.37 1d66A1 GLU 62 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1d66A1 GLU 62 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1d66A1 ARG 63 H -0.00 0.15 0.13 -0.55 8.46 8.19 1d66A1 ARG 63 HA -0.00 -0.03 0.40 -0.75 4.34 3.96 1d66A1 ARG 63 HB2 -0.01 0.36 -0.53 -0.04 1.90 1.69 1d66A1 ARG 63 HB3 -0.00 -0.03 -0.20 -0.04 1.80 1.52 1d66A1 ARG 63 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.60 1d66A1 ARG 63 HG3 -0.00 -0.14 0.07 -0.04 1.67 1.55 1d66A1 ARG 63 HD2 -0.01 0.46 0.32 -0.04 3.22 3.95 1d66A1 ARG 63 HD3 -0.00 -0.14 0.08 -0.04 3.22 3.11 1d66A1 LEU 64 H -0.00 0.60 0.04 -0.55 8.37 8.46 1d66A1 LEU 64 HA -0.00 0.15 0.66 -0.75 4.35 4.40 1d66A1 LEU 64 HB2 -0.00 0.20 0.14 -0.04 1.64 1.94 1d66A1 LEU 64 HB3 -0.00 -0.06 0.11 -0.04 1.64 1.64 1d66A1 LEU 64 HG -0.00 -0.03 -0.00 -0.04 1.64 1.57 1d66A1 LEU 64 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1d66A1 LEU 64 HD23 -0.00 0.06 -0.17 -0.04 0.89 0.74