============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 21 1.000 3.581 -4.682 4.619 -99.200 -91.000 TRP 43 1.040 4.150 2.014 -4.794 -99.200 -91.000 TRP6 43 1.020 3.590 3.007 -2.741 -99.200 -91.000 PHE 45 1.000 8.316 -7.369 0.835 -99.200 -91.000 HIS 47 0.900 6.736 4.221 -0.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dakA16 GLY 1 HA2 -0.01 -0.10 0.19 -0.51 4.01 3.59 2dakA16 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2dakA16 SER 2 H -0.01 0.15 -0.03 -0.55 8.46 8.03 2dakA16 SER 2 HA -0.00 0.03 0.58 -0.75 4.49 4.35 2dakA16 SER 2 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2dakA16 SER 2 HB3 -0.00 0.05 0.01 -0.04 3.93 3.94 2dakA16 SER 3 H -0.01 0.10 0.10 -0.55 8.46 8.11 2dakA16 SER 3 HA -0.01 0.03 0.47 -0.75 4.49 4.22 2dakA16 SER 3 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.04 2dakA16 SER 3 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 2dakA16 GLY 4 H -0.01 0.05 0.12 -0.55 8.43 8.04 2dakA16 GLY 4 HA2 -0.01 -0.05 0.41 -0.51 4.01 3.86 2dakA16 GLY 4 HA3 -0.01 0.18 0.77 -0.51 4.01 4.44 2dakA16 SER 5 H -0.01 0.25 0.20 -0.55 8.46 8.36 2dakA16 SER 5 HA -0.01 0.15 0.72 -0.75 4.49 4.59 2dakA16 SER 5 HB2 -0.01 0.09 -0.14 -0.04 3.95 3.84 2dakA16 SER 5 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.83 2dakA16 SER 6 H -0.01 0.13 0.12 -0.55 8.46 8.15 2dakA16 SER 6 HA -0.02 0.20 0.84 -0.75 4.49 4.76 2dakA16 SER 6 HB2 -0.01 0.02 -0.16 -0.04 3.95 3.76 2dakA16 SER 6 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.89 2dakA16 GLY 7 H -0.01 0.04 0.17 -0.55 8.43 8.09 2dakA16 GLY 7 HA2 -0.02 0.18 0.71 -0.51 4.01 4.37 2dakA16 GLY 7 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 2dakA16 PRO 8 HA -0.02 0.16 0.50 -0.51 4.44 4.56 2dakA16 PRO 8 HB2 -0.02 0.05 -0.01 -0.04 2.28 2.26 2dakA16 PRO 8 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2dakA16 PRO 8 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.00 2dakA16 PRO 8 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2dakA16 PRO 8 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 2dakA16 PRO 8 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 2dakA16 PRO 9 HA -0.01 0.13 0.55 -0.51 4.44 4.61 2dakA16 PRO 9 HB2 -0.01 -0.23 -0.02 -0.04 2.28 1.98 2dakA16 PRO 9 HB3 -0.01 0.14 0.10 -0.04 2.02 2.21 2dakA16 PRO 9 HG2 -0.01 -0.08 0.02 -0.04 2.03 1.91 2dakA16 PRO 9 HG3 -0.02 0.17 0.05 -0.04 2.03 2.19 2dakA16 PRO 9 HD2 -0.02 0.06 0.15 -0.04 3.68 3.82 2dakA16 PRO 9 HD3 -0.02 0.25 0.19 -0.04 3.65 4.02 2dakA16 GLU 10 H -0.00 0.18 0.18 -0.55 8.60 8.41 2dakA16 GLU 10 HA 0.00 0.16 0.50 -0.75 4.29 4.21 2dakA16 GLU 10 HB2 0.00 -0.04 0.17 -0.04 2.09 2.19 2dakA16 GLU 10 HB3 0.01 0.04 -0.00 -0.04 1.99 1.99 2dakA16 GLU 10 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 2dakA16 GLU 10 HG3 -0.00 0.06 0.04 -0.04 2.34 2.39 2dakA16 ASP 11 H 0.00 0.14 0.06 -0.55 8.40 8.05 2dakA16 ASP 11 HA 0.01 0.09 0.30 -0.75 4.63 4.28 2dakA16 ASP 11 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 2dakA16 ASP 11 HB3 0.01 0.07 0.01 -0.04 2.70 2.75 2dakA16 CYS 12 H 0.00 0.03 -0.51 -0.55 8.50 7.48 2dakA16 CYS 12 HA 0.01 0.03 0.27 -0.75 4.58 4.14 2dakA16 CYS 12 HB2 -0.01 -0.02 -0.01 -0.04 2.97 2.90 2dakA16 CYS 12 HB3 -0.01 0.14 -0.01 -0.04 2.97 3.05 2dakA16 VAL 13 H 0.01 0.36 -0.11 -0.55 8.24 7.95 2dakA16 VAL 13 HA 0.02 -0.05 0.32 -0.75 4.13 3.67 2dakA16 VAL 13 HB 0.01 0.10 0.16 -0.04 2.12 2.36 2dakA16 VAL 13 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 2dakA16 VAL 13 HG23 -0.00 -0.00 -0.00 -0.04 0.95 0.90 2dakA16 THR 14 H 0.02 0.77 -0.22 -0.55 8.28 8.31 2dakA16 THR 14 HA 0.04 -0.04 0.33 -0.75 4.39 3.96 2dakA16 THR 14 HB 0.02 0.11 0.15 -0.04 4.32 4.57 2dakA16 THR 14 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2dakA16 THR 15 H 0.04 0.83 0.08 -0.55 8.28 8.68 2dakA16 THR 15 HA 0.05 -0.03 0.37 -0.75 4.39 4.03 2dakA16 THR 15 HB 0.04 0.11 0.18 -0.04 4.32 4.61 2dakA16 THR 15 HG23 0.05 -0.03 -0.04 -0.04 1.22 1.16 2dakA16 ILE 16 H 0.07 0.57 -0.22 -0.55 8.25 8.12 2dakA16 ILE 16 HA 0.25 0.00 0.41 -0.75 4.18 4.09 2dakA16 ILE 16 HB 0.08 0.10 0.20 -0.04 1.89 2.23 2dakA16 ILE 16 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 2dakA16 ILE 16 HG13 0.04 0.21 -0.05 -0.04 1.21 1.36 2dakA16 ILE 16 HG23 0.06 -0.04 -0.11 -0.04 0.93 0.80 2dakA16 ILE 16 HD13 -0.02 -0.05 -0.07 -0.04 0.88 0.71 2dakA16 VAL 17 H 0.11 0.75 0.13 -0.55 8.24 8.69 2dakA16 VAL 17 HA 0.16 0.04 0.30 -0.75 4.13 3.87 2dakA16 VAL 17 HB 0.06 0.07 0.09 -0.04 2.12 2.30 2dakA16 VAL 17 HG13 0.05 -0.03 -0.06 -0.04 0.97 0.89 2dakA16 VAL 17 HG23 0.07 0.00 -0.11 -0.04 0.95 0.88 2dakA16 SER 18 H 0.08 1.09 -0.17 -0.55 8.46 8.91 2dakA16 SER 18 HA 0.03 -0.06 0.32 -0.75 4.49 4.02 2dakA16 SER 18 HB2 0.06 0.24 0.14 -0.04 3.95 4.35 2dakA16 SER 18 HB3 0.03 -0.08 0.00 -0.04 3.93 3.84 2dakA16 MET 19 H 0.12 0.54 -0.21 -0.55 8.47 8.37 2dakA16 MET 19 HA -0.01 -0.03 0.41 -0.75 4.52 4.14 2dakA16 MET 19 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 2dakA16 MET 19 HB3 -0.01 -0.10 0.11 -0.04 2.03 1.99 2dakA16 MET 19 HG2 0.14 -0.02 0.16 -0.04 2.63 2.86 2dakA16 MET 19 HG3 0.31 0.06 0.35 -0.04 2.56 3.24 2dakA16 MET 19 HE3 0.22 -0.03 -0.08 -0.04 2.10 2.17 2dakA16 GLY 20 H -0.01 0.52 -0.30 -0.55 8.43 8.10 2dakA16 GLY 20 HA2 -0.05 0.02 0.30 -0.51 4.01 3.76 2dakA16 GLY 20 HA3 -0.16 0.10 0.88 -0.51 4.01 4.32 2dakA16 PHE 21 H 0.09 0.16 0.07 -0.55 8.34 8.10 2dakA16 PHE 21 HA 0.04 0.15 0.58 -0.75 4.62 4.64 2dakA16 PHE 21 HB2 0.06 0.00 -0.30 -0.04 3.15 2.87 2dakA16 PHE 21 HB3 0.08 -0.08 -0.02 -0.04 3.06 2.99 2dakA16 PHE 21 HD2 0.07 0.09 -0.01 -0.04 7.28 7.39 2dakA16 PHE 21 HE2 0.09 0.02 -0.05 -0.04 7.38 7.40 2dakA16 PHE 21 HZ 0.20 0.01 -0.04 -0.04 7.32 7.45 2dakA16 SER 22 H 0.26 0.11 0.12 -0.55 8.46 8.40 2dakA16 SER 22 HA 0.10 0.23 0.63 -0.75 4.49 4.69 2dakA16 SER 22 HB2 0.11 -0.24 0.03 -0.04 3.95 3.81 2dakA16 SER 22 HB3 0.08 0.02 0.11 -0.04 3.93 4.09 2dakA16 ARG 23 H 0.06 0.22 0.16 -0.55 8.46 8.36 2dakA16 ARG 23 HA 0.06 0.11 0.35 -0.75 4.34 4.11 2dakA16 ARG 23 HB2 0.04 0.09 0.14 -0.04 1.90 2.13 2dakA16 ARG 23 HB3 0.04 -0.04 0.13 -0.04 1.80 1.88 2dakA16 ARG 23 HG2 0.02 -0.00 -0.16 -0.04 1.67 1.49 2dakA16 ARG 23 HG3 0.03 -0.01 0.03 -0.04 1.67 1.67 2dakA16 ARG 23 HD2 0.02 0.02 0.01 -0.04 3.22 3.24 2dakA16 ARG 23 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2dakA16 ASP 24 H 0.05 0.13 -0.06 -0.55 8.40 7.97 2dakA16 ASP 24 HA 0.03 0.08 0.31 -0.75 4.63 4.29 2dakA16 ASP 24 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 2dakA16 ASP 24 HB3 0.06 -0.05 0.05 -0.04 2.70 2.72 2dakA16 GLN 25 H 0.09 0.02 -0.42 -0.55 8.47 7.62 2dakA16 GLN 25 HA 0.15 0.06 0.29 -0.75 4.36 4.10 2dakA16 GLN 25 HB2 0.13 0.17 0.12 -0.04 2.15 2.53 2dakA16 GLN 25 HB3 0.12 0.04 -0.05 -0.04 2.02 2.08 2dakA16 GLN 25 HG2 0.17 -0.02 0.00 -0.04 2.40 2.51 2dakA16 GLN 25 HG3 0.15 -0.07 0.05 -0.04 2.39 2.48 2dakA16 GLN 25 HE21 0.17 0.11 -0.04 -0.04 6.97 7.16 2dakA16 GLN 25 HE22 0.24 -0.10 0.01 -0.04 7.69 7.80 2dakA16 ALA 26 H 0.06 0.51 -0.15 -0.55 8.40 8.27 2dakA16 ALA 26 HA -0.01 -0.03 0.31 -0.75 4.34 3.86 2dakA16 ALA 26 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2dakA16 LEU 27 H 0.00 0.51 -0.07 -0.55 8.37 8.27 2dakA16 LEU 27 HA -0.04 -0.04 0.37 -0.75 4.35 3.88 2dakA16 LEU 27 HB2 -0.01 0.07 0.16 -0.04 1.64 1.83 2dakA16 LEU 27 HB3 -0.03 0.00 0.00 -0.04 1.64 1.57 2dakA16 LEU 27 HG -0.00 -0.03 0.03 -0.04 1.64 1.59 2dakA16 LEU 27 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2dakA16 LEU 27 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 2dakA16 LYS 28 H -0.03 0.91 -0.01 -0.55 8.42 8.73 2dakA16 LYS 28 HA -0.15 -0.03 0.34 -0.75 4.32 3.72 2dakA16 LYS 28 HB2 0.01 0.12 0.07 -0.04 1.87 2.03 2dakA16 LYS 28 HB3 -0.13 0.00 0.01 -0.04 1.79 1.63 2dakA16 LYS 28 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 2dakA16 LYS 28 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.36 2dakA16 LYS 28 HD2 0.08 0.02 -0.06 -0.04 1.69 1.69 2dakA16 LYS 28 HD3 -0.20 0.00 -0.06 -0.04 1.68 1.38 2dakA16 LYS 28 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2dakA16 LYS 28 HE3 0.10 0.02 -0.03 -0.04 2.99 3.03 2dakA16 ALA 29 H -0.13 0.96 0.07 -0.55 8.40 8.75 2dakA16 ALA 29 HA -0.89 -0.01 0.31 -0.75 4.34 3.01 2dakA16 ALA 29 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 2dakA16 LEU 30 H -0.12 0.81 -0.03 -0.55 8.37 8.48 2dakA16 LEU 30 HA -0.11 -0.03 0.40 -0.75 4.35 3.85 2dakA16 LEU 30 HB2 -0.08 0.24 0.22 -0.04 1.64 1.98 2dakA16 LEU 30 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.49 2dakA16 LEU 30 HG -0.05 0.04 0.01 -0.04 1.64 1.60 2dakA16 LEU 30 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.73 2dakA16 LEU 30 HD23 -0.04 -0.04 -0.30 -0.04 0.89 0.47 2dakA16 ARG 31 H -0.15 0.73 0.08 -0.55 8.46 8.57 2dakA16 ARG 31 HA -0.12 -0.13 0.37 -0.75 4.34 3.71 2dakA16 ARG 31 HB2 -0.12 0.07 0.15 -0.04 1.90 1.96 2dakA16 ARG 31 HB3 -0.17 0.06 0.01 -0.04 1.80 1.66 2dakA16 ARG 31 HG2 -0.09 -0.02 0.13 -0.04 1.67 1.64 2dakA16 ARG 31 HG3 -0.07 -0.03 0.06 -0.04 1.67 1.59 2dakA16 ARG 31 HD2 -0.06 -0.03 0.00 -0.04 3.22 3.09 2dakA16 ARG 31 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.09 2dakA16 ALA 32 H -0.40 0.62 -0.46 -0.55 8.40 7.61 2dakA16 ALA 32 HA -0.38 -0.02 0.53 -0.75 4.34 3.71 2dakA16 ALA 32 HB3 -1.27 -0.04 0.04 -0.04 1.41 0.09 2dakA16 THR 33 H -0.29 0.83 0.14 -0.55 8.28 8.41 2dakA16 THR 33 HA -0.11 0.14 0.72 -0.75 4.39 4.38 2dakA16 THR 33 HB -0.05 -0.16 0.07 -0.04 4.32 4.14 2dakA16 THR 33 HG23 -0.03 0.00 -0.29 -0.04 1.22 0.86 2dakA16 ASN 34 H -0.13 0.35 -0.72 -0.55 8.53 7.49 2dakA16 ASN 34 HA -0.08 0.05 0.27 -0.75 4.76 4.25 2dakA16 ASN 34 HB2 -0.05 0.00 -0.04 -0.04 2.88 2.76 2dakA16 ASN 34 HB3 -0.05 0.04 -0.11 -0.04 2.79 2.63 2dakA16 ASN 34 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.94 2dakA16 ASN 34 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.63 2dakA16 ASN 35 H -0.10 0.26 -0.35 -0.55 8.53 7.80 2dakA16 ASN 35 HA -0.07 -0.16 0.09 -0.75 4.76 3.87 2dakA16 ASN 35 HB2 -0.04 0.12 -0.04 -0.04 2.88 2.88 2dakA16 ASN 35 HB3 -0.04 -0.09 0.08 -0.04 2.79 2.70 2dakA16 ASN 35 HD21 -0.04 -0.10 -0.06 -0.04 7.03 6.79 2dakA16 ASN 35 HD22 -0.04 0.06 -0.12 -0.04 7.74 7.59 2dakA16 SER 36 H -0.07 0.18 -0.10 -0.55 8.46 7.92 2dakA16 SER 36 HA -0.03 0.19 1.01 -0.75 4.49 4.90 2dakA16 SER 36 HB2 -0.04 0.32 -0.03 -0.04 3.95 4.16 2dakA16 SER 36 HB3 -0.05 -0.00 0.08 -0.04 3.93 3.93 2dakA16 LEU 37 H -0.02 0.17 0.15 -0.55 8.37 8.12 2dakA16 LEU 37 HA -0.02 0.17 0.68 -0.75 4.35 4.43 2dakA16 LEU 37 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 2dakA16 LEU 37 HB3 -0.01 -0.01 0.19 -0.04 1.64 1.76 2dakA16 LEU 37 HG -0.01 0.04 -0.24 -0.04 1.64 1.39 2dakA16 LEU 37 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2dakA16 LEU 37 HD23 0.00 0.01 -0.03 -0.04 0.89 0.84 2dakA16 GLU 38 H -0.02 0.13 0.12 -0.55 8.60 8.28 2dakA16 GLU 38 HA -0.03 0.11 0.33 -0.75 4.29 3.94 2dakA16 GLU 38 HB2 -0.02 -0.02 0.17 -0.04 2.09 2.18 2dakA16 GLU 38 HB3 -0.02 0.07 0.00 -0.04 1.99 1.99 2dakA16 GLU 38 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.32 2dakA16 GLU 38 HG3 -0.03 0.02 0.05 -0.04 2.34 2.33 2dakA16 ARG 39 H -0.02 0.07 -0.22 -0.55 8.46 7.74 2dakA16 ARG 39 HA 0.00 0.10 0.31 -0.75 4.34 3.99 2dakA16 ARG 39 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.84 2dakA16 ARG 39 HB3 0.01 0.07 -0.06 -0.04 1.80 1.78 2dakA16 ARG 39 HG2 -0.01 -0.05 -0.00 -0.04 1.67 1.57 2dakA16 ARG 39 HG3 -0.01 0.03 0.02 -0.04 1.67 1.66 2dakA16 ARG 39 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.18 2dakA16 ARG 39 HD3 -0.00 0.07 -0.02 -0.04 3.22 3.23 2dakA16 ALA 40 H -0.02 0.12 -0.56 -0.55 8.40 7.40 2dakA16 ALA 40 HA 0.03 0.02 0.26 -0.75 4.34 3.89 2dakA16 ALA 40 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2dakA16 VAL 41 H -0.02 0.62 -0.08 -0.55 8.24 8.21 2dakA16 VAL 41 HA -0.06 -0.05 0.33 -0.75 4.13 3.59 2dakA16 VAL 41 HB -0.07 0.21 0.10 -0.04 2.12 2.32 2dakA16 VAL 41 HG13 -0.19 -0.01 -0.07 -0.04 0.97 0.66 2dakA16 VAL 41 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 2dakA16 ASP 42 H -0.01 0.38 -0.64 -0.55 8.40 7.59 2dakA16 ASP 42 HA -0.06 -0.02 0.46 -0.75 4.63 4.26 2dakA16 ASP 42 HB2 -0.01 -0.01 0.19 -0.04 2.71 2.84 2dakA16 ASP 42 HB3 0.06 0.03 0.10 -0.04 2.70 2.84 2dakA16 TRP 43 H 0.20 0.55 0.17 -0.55 7.97 8.34 2dakA16 TRP 43 HA -0.06 0.02 0.38 -0.75 4.62 4.20 2dakA16 TRP 43 HB2 -0.08 -0.03 0.02 -0.04 3.23 3.10 2dakA16 TRP 43 HB3 -0.10 -0.01 0.09 -0.04 3.23 3.17 2dakA16 TRP 43 HD1 -0.08 0.00 -0.04 -0.04 7.22 7.06 2dakA16 TRP 43 HE1 -0.12 0.01 -0.03 -0.04 10.20 10.03 2dakA16 TRP 43 HE3 -0.17 0.02 -0.32 -0.04 7.59 7.07 2dakA16 TRP 43 HZ2 -0.18 0.01 -0.04 -0.04 7.44 7.19 2dakA16 TRP 43 HZ3 -0.10 -0.07 -0.07 -0.04 7.13 6.86 2dakA16 TRP 43 HH2 -0.02 -0.02 -0.06 -0.04 7.19 7.05 2dakA16 ILE 44 H 0.15 0.77 -0.29 -0.55 8.25 8.34 2dakA16 ILE 44 HA 0.04 0.00 0.38 -0.75 4.18 3.85 2dakA16 ILE 44 HB -0.07 0.10 0.11 -0.04 1.89 1.99 2dakA16 ILE 44 HG12 -0.01 -0.05 -0.11 -0.04 1.49 1.27 2dakA16 ILE 44 HG13 0.11 0.04 -0.18 -0.04 1.21 1.13 2dakA16 ILE 44 HG23 -0.58 -0.02 -0.14 -0.04 0.93 0.15 2dakA16 ILE 44 HD13 -0.40 -0.03 -0.15 -0.04 0.88 0.26 2dakA16 PHE 45 H 0.36 0.66 0.10 -0.55 8.34 8.91 2dakA16 PHE 45 HA 0.06 -0.04 0.33 -0.75 4.62 4.22 2dakA16 PHE 45 HB2 0.01 0.18 0.25 -0.04 3.15 3.55 2dakA16 PHE 45 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 2dakA16 PHE 45 HD2 0.07 -0.00 0.06 -0.04 7.28 7.36 2dakA16 PHE 45 HE2 0.17 -0.02 0.00 -0.04 7.38 7.49 2dakA16 PHE 45 HZ 0.09 -0.01 -0.00 -0.04 7.32 7.35 2dakA16 SER 46 H 0.05 0.54 -0.42 -0.55 8.46 8.09 2dakA16 SER 46 HA -0.01 -0.01 0.31 -0.75 4.49 4.02 2dakA16 SER 46 HB2 -0.16 0.16 0.12 -0.04 3.95 4.02 2dakA16 SER 46 HB3 -0.27 0.00 -0.07 -0.04 3.93 3.55 2dakA16 HIS 47 H -0.23 0.49 -0.14 -0.55 8.41 7.98 2dakA16 HIS 47 HA -0.31 0.01 0.30 -0.75 4.63 3.88 2dakA16 HIS 47 HB2 -0.45 0.17 0.26 -0.04 3.26 3.19 2dakA16 HIS 47 HB3 -0.20 -0.10 -0.05 -0.04 3.20 2.82 2dakA16 HIS 47 HD2 -0.08 -0.10 -0.02 -0.04 6.97 6.72 2dakA16 HIS 47 HE1 -0.14 -0.03 -0.01 -0.04 7.75 7.52 2dakA16 ILE 48 H -0.00 0.38 -0.24 -0.55 8.25 7.84 2dakA16 ILE 48 HA -0.03 -0.02 0.34 -0.75 4.18 3.72 2dakA16 ILE 48 HB -0.08 0.19 0.16 -0.04 1.89 2.11 2dakA16 ILE 48 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 2dakA16 ILE 48 HG13 0.05 -0.03 -0.02 -0.04 1.21 1.18 2dakA16 ILE 48 HG23 -0.11 -0.03 -0.12 -0.04 0.93 0.62 2dakA16 ILE 48 HD13 0.18 0.03 -0.26 -0.04 0.88 0.80 2dakA16 ASP 49 H -0.04 0.53 -0.34 -0.55 8.40 8.00 2dakA16 ASP 49 HA -0.04 0.03 0.78 -0.75 4.63 4.65 2dakA16 ASP 49 HB2 -0.01 0.08 0.12 -0.04 2.71 2.87 2dakA16 ASP 49 HB3 -0.02 -0.05 0.16 -0.04 2.70 2.76 2dakA16 ASP 50 H -0.06 0.25 -0.40 -0.55 8.40 7.65 2dakA16 ASP 50 HA -0.04 -0.02 0.44 -0.75 4.63 4.26 2dakA16 ASP 50 HB2 -0.07 0.18 -0.10 -0.04 2.71 2.67 2dakA16 ASP 50 HB3 -0.07 -0.10 0.16 -0.04 2.70 2.66 2dakA16 LEU 51 H -0.04 0.10 0.05 -0.55 8.37 7.93 2dakA16 LEU 51 HA -0.04 -0.07 0.40 -0.75 4.35 3.89 2dakA16 LEU 51 HB2 -0.04 0.03 -0.18 -0.04 1.64 1.42 2dakA16 LEU 51 HB3 -0.04 -0.00 0.14 -0.04 1.64 1.70 2dakA16 LEU 51 HG -0.02 -0.03 0.07 -0.04 1.64 1.61 2dakA16 LEU 51 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2dakA16 LEU 51 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 2dakA16 ASP 52 H -0.05 0.07 -0.09 -0.55 8.40 7.79 2dakA16 ASP 52 HA -0.06 0.03 0.52 -0.75 4.63 4.36 2dakA16 ASP 52 HB2 -0.13 0.31 -0.08 -0.04 2.71 2.77 2dakA16 ASP 52 HB3 -0.09 0.10 -0.01 -0.04 2.70 2.66 2dakA16 ALA 53 H -0.03 0.34 0.22 -0.55 8.40 8.38 2dakA16 ALA 53 HA -0.03 0.11 0.44 -0.75 4.34 4.11 2dakA16 ALA 53 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 2dakA16 GLU 54 H -0.02 0.18 0.07 -0.55 8.60 8.29 2dakA16 GLU 54 HA -0.01 0.24 0.95 -0.75 4.29 4.71 2dakA16 GLU 54 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 2dakA16 GLU 54 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2dakA16 GLU 54 HG2 -0.02 -0.02 0.10 -0.04 2.34 2.36 2dakA16 GLU 54 HG3 -0.01 0.02 0.10 -0.04 2.34 2.41 2dakA16 ALA 55 H -0.02 0.36 -0.29 -0.55 8.40 7.90 2dakA16 ALA 55 HA -0.01 0.09 0.61 -0.75 4.34 4.27 2dakA16 ALA 55 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.26 2dakA16 ALA 56 H -0.01 0.07 0.08 -0.55 8.40 8.00 2dakA16 ALA 56 HA -0.01 0.06 0.35 -0.75 4.34 3.98 2dakA16 ALA 56 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2dakA16 MET 57 H -0.01 0.05 0.13 -0.55 8.47 8.09 2dakA16 MET 57 HA -0.01 -0.02 0.41 -0.75 4.52 4.14 2dakA16 MET 57 HB2 -0.01 -0.09 0.19 -0.04 2.15 2.19 2dakA16 MET 57 HB3 -0.01 0.17 0.04 -0.04 2.03 2.19 2dakA16 MET 57 HG2 -0.01 0.03 0.09 -0.04 2.63 2.69 2dakA16 MET 57 HG3 -0.01 -0.06 0.10 -0.04 2.56 2.55 2dakA16 MET 57 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 2dakA16 SER 58 H -0.02 0.01 0.21 -0.55 8.46 8.11 2dakA16 SER 58 HA -0.01 0.00 0.32 -0.75 4.49 4.05 2dakA16 SER 58 HB2 -0.02 -0.04 0.15 -0.04 3.95 4.00 2dakA16 SER 58 HB3 -0.02 0.12 0.04 -0.04 3.93 4.03 2dakA16 GLY 59 H -0.01 -0.01 0.11 -0.55 8.43 7.98 2dakA16 GLY 59 HA2 -0.01 0.10 0.40 -0.51 4.01 3.99 2dakA16 GLY 59 HA3 -0.01 -0.07 0.38 -0.51 4.01 3.80 2dakA16 PRO 60 HA -0.01 0.17 0.52 -0.51 4.44 4.61 2dakA16 PRO 60 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 2dakA16 PRO 60 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2dakA16 PRO 60 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2dakA16 PRO 60 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2dakA16 PRO 60 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 2dakA16 PRO 60 HD3 -0.01 0.14 0.22 -0.04 3.65 3.96 2dakA16 SER 61 H -0.01 0.01 -0.03 -0.55 8.46 7.89 2dakA16 SER 61 HA -0.00 0.02 0.29 -0.75 4.49 4.04 2dakA16 SER 61 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 2dakA16 SER 61 HB3 -0.00 0.00 -0.09 -0.04 3.93 3.80 2dakA16 SER 62 H -0.00 0.05 -0.04 -0.55 8.46 7.92 2dakA16 SER 62 HA -0.01 0.05 0.41 -0.75 4.49 4.18 2dakA16 SER 62 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2dakA16 SER 62 HB3 -0.01 0.28 -0.15 -0.04 3.93 4.01 2dakA16 GLY 63 H 0.00 0.19 -0.02 -0.55 8.43 8.06 2dakA16 GLY 63 HA2 0.02 0.14 0.17 -0.51 4.01 3.83 2dakA16 GLY 63 HA3 0.02 0.14 0.35 -0.51 4.01 4.00