============================================================================= 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 3.589 -4.762 4.499 -99.200 -91.000 TRP 43 1.040 3.990 1.910 -4.835 -99.200 -91.000 TRP6 43 1.020 3.501 2.925 -2.775 -99.200 -91.000 PHE 45 1.000 8.202 -7.456 0.800 -99.200 -91.000 HIS 47 0.900 6.924 4.264 -0.069 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dakA5 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2dakA5 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 2dakA5 SER 2 H -0.00 0.06 0.11 -0.55 8.46 8.08 2dakA5 SER 2 HA -0.00 0.20 0.84 -0.75 4.49 4.78 2dakA5 SER 2 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 2dakA5 SER 2 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.91 2dakA5 SER 3 H -0.01 0.22 0.21 -0.55 8.46 8.33 2dakA5 SER 3 HA -0.01 0.17 0.97 -0.75 4.49 4.87 2dakA5 SER 3 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.93 2dakA5 SER 3 HB3 -0.01 0.10 -0.05 -0.04 3.93 3.93 2dakA5 GLY 4 H -0.01 0.13 0.05 -0.55 8.43 8.05 2dakA5 GLY 4 HA2 -0.01 0.20 0.85 -0.51 4.01 4.54 2dakA5 GLY 4 HA3 -0.01 -0.03 0.37 -0.51 4.01 3.83 2dakA5 SER 5 H -0.01 0.07 0.15 -0.55 8.46 8.12 2dakA5 SER 5 HA -0.02 0.14 0.58 -0.75 4.49 4.44 2dakA5 SER 5 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2dakA5 SER 5 HB3 -0.02 0.09 -0.01 -0.04 3.93 3.95 2dakA5 SER 6 H -0.02 0.18 0.19 -0.55 8.46 8.27 2dakA5 SER 6 HA -0.01 0.18 0.98 -0.75 4.49 4.88 2dakA5 SER 6 HB2 -0.01 0.03 -0.04 -0.04 3.95 3.89 2dakA5 SER 6 HB3 -0.02 0.01 0.05 -0.04 3.93 3.93 2dakA5 GLY 7 H -0.01 0.08 0.13 -0.55 8.43 8.09 2dakA5 GLY 7 HA2 -0.02 0.11 0.53 -0.51 4.01 4.13 2dakA5 GLY 7 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 2dakA5 PRO 8 HA -0.03 0.17 0.49 -0.51 4.44 4.57 2dakA5 PRO 8 HB2 -0.02 0.03 -0.04 -0.04 2.28 2.21 2dakA5 PRO 8 HB3 -0.04 0.02 0.08 -0.04 2.02 2.05 2dakA5 PRO 8 HG2 -0.02 -0.01 -0.00 -0.04 2.03 1.96 2dakA5 PRO 8 HG3 -0.03 0.05 0.06 -0.04 2.03 2.08 2dakA5 PRO 8 HD2 -0.01 0.06 0.17 -0.04 3.68 3.85 2dakA5 PRO 8 HD3 -0.02 0.17 0.22 -0.04 3.65 3.97 2dakA5 PRO 9 HA -0.01 0.11 0.56 -0.51 4.44 4.60 2dakA5 PRO 9 HB2 -0.01 -0.23 -0.00 -0.04 2.28 2.00 2dakA5 PRO 9 HB3 -0.01 0.13 0.09 -0.04 2.02 2.19 2dakA5 PRO 9 HG2 -0.01 -0.07 0.02 -0.04 2.03 1.92 2dakA5 PRO 9 HG3 -0.02 0.18 0.02 -0.04 2.03 2.18 2dakA5 PRO 9 HD2 -0.02 0.07 0.13 -0.04 3.68 3.81 2dakA5 PRO 9 HD3 -0.02 0.25 0.18 -0.04 3.65 4.02 2dakA5 GLU 10 H -0.00 0.22 0.18 -0.55 8.60 8.45 2dakA5 GLU 10 HA 0.00 0.13 0.36 -0.75 4.29 4.03 2dakA5 GLU 10 HB2 0.00 -0.02 0.19 -0.04 2.09 2.22 2dakA5 GLU 10 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 2dakA5 GLU 10 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2dakA5 GLU 10 HG3 -0.00 0.08 0.06 -0.04 2.34 2.43 2dakA5 ASP 11 H 0.00 0.15 0.00 -0.55 8.40 8.01 2dakA5 ASP 11 HA 0.01 0.09 0.30 -0.75 4.63 4.28 2dakA5 ASP 11 HB2 0.01 -0.05 0.03 -0.04 2.71 2.65 2dakA5 ASP 11 HB3 0.01 0.07 0.01 -0.04 2.70 2.74 2dakA5 CYS 12 H 0.00 0.04 -0.50 -0.55 8.50 7.51 2dakA5 CYS 12 HA 0.01 0.01 0.31 -0.75 4.58 4.15 2dakA5 CYS 12 HB2 -0.00 -0.05 0.02 -0.04 2.97 2.90 2dakA5 CYS 12 HB3 -0.00 0.24 0.06 -0.04 2.97 3.22 2dakA5 VAL 13 H 0.01 0.52 -0.07 -0.55 8.24 8.14 2dakA5 VAL 13 HA 0.02 -0.07 0.30 -0.75 4.13 3.63 2dakA5 VAL 13 HB 0.01 0.16 0.18 -0.04 2.12 2.42 2dakA5 VAL 13 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2dakA5 VAL 13 HG23 -0.00 0.06 -0.05 -0.04 0.95 0.91 2dakA5 THR 14 H 0.02 0.54 -0.33 -0.55 8.28 7.97 2dakA5 THR 14 HA 0.04 -0.01 0.41 -0.75 4.39 4.07 2dakA5 THR 14 HB 0.02 0.11 0.20 -0.04 4.32 4.62 2dakA5 THR 14 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.13 2dakA5 THR 15 H 0.04 0.79 0.16 -0.55 8.28 8.72 2dakA5 THR 15 HA 0.05 -0.01 0.35 -0.75 4.39 4.03 2dakA5 THR 15 HB 0.04 0.05 0.18 -0.04 4.32 4.55 2dakA5 THR 15 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.15 2dakA5 ILE 16 H 0.07 0.65 -0.18 -0.55 8.25 8.24 2dakA5 ILE 16 HA 0.24 -0.00 0.36 -0.75 4.18 4.02 2dakA5 ILE 16 HB 0.07 0.15 0.12 -0.04 1.89 2.19 2dakA5 ILE 16 HG12 -0.02 -0.03 -0.00 -0.04 1.49 1.40 2dakA5 ILE 16 HG13 0.03 0.04 0.01 -0.04 1.21 1.25 2dakA5 ILE 16 HG23 0.09 -0.02 -0.14 -0.04 0.93 0.81 2dakA5 ILE 16 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.73 2dakA5 VAL 17 H 0.12 0.54 0.05 -0.55 8.24 8.40 2dakA5 VAL 17 HA 0.16 0.03 0.41 -0.75 4.13 3.98 2dakA5 VAL 17 HB 0.06 0.10 0.19 -0.04 2.12 2.43 2dakA5 VAL 17 HG13 0.05 -0.04 -0.01 -0.04 0.97 0.93 2dakA5 VAL 17 HG23 0.08 -0.08 -0.00 -0.04 0.95 0.91 2dakA5 SER 18 H 0.08 1.03 -0.25 -0.55 8.46 8.78 2dakA5 SER 18 HA 0.03 -0.07 0.32 -0.75 4.49 4.02 2dakA5 SER 18 HB2 0.06 0.09 0.09 -0.04 3.95 4.15 2dakA5 SER 18 HB3 0.05 -0.03 -0.03 -0.04 3.93 3.88 2dakA5 MET 19 H 0.14 0.66 -0.13 -0.55 8.47 8.59 2dakA5 MET 19 HA 0.01 -0.02 0.46 -0.75 4.52 4.22 2dakA5 MET 19 HB2 0.11 -0.04 0.04 -0.04 2.15 2.21 2dakA5 MET 19 HB3 0.09 -0.09 0.09 -0.04 2.03 2.07 2dakA5 MET 19 HG2 0.15 -0.00 0.10 -0.04 2.63 2.83 2dakA5 MET 19 HG3 0.33 0.01 0.24 -0.04 2.56 3.10 2dakA5 MET 19 HE3 0.19 -0.04 -0.07 -0.04 2.10 2.15 2dakA5 GLY 20 H -0.02 0.41 -0.18 -0.55 8.43 8.10 2dakA5 GLY 20 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 2dakA5 GLY 20 HA3 -0.19 0.12 0.89 -0.51 4.01 4.32 2dakA5 PHE 21 H 0.10 0.12 0.12 -0.55 8.34 8.13 2dakA5 PHE 21 HA 0.03 0.21 0.77 -0.75 4.62 4.88 2dakA5 PHE 21 HB2 0.06 -0.04 -0.32 -0.04 3.15 2.81 2dakA5 PHE 21 HB3 0.07 -0.07 -0.04 -0.04 3.06 2.98 2dakA5 PHE 21 HD2 0.07 0.08 -0.04 -0.04 7.28 7.35 2dakA5 PHE 21 HE2 0.09 0.01 -0.07 -0.04 7.38 7.38 2dakA5 PHE 21 HZ 0.17 0.01 -0.05 -0.04 7.32 7.41 2dakA5 SER 22 H 0.24 0.13 0.13 -0.55 8.46 8.41 2dakA5 SER 22 HA 0.08 0.21 0.60 -0.75 4.49 4.63 2dakA5 SER 22 HB2 0.10 -0.19 0.09 -0.04 3.95 3.91 2dakA5 SER 22 HB3 0.06 -0.00 0.11 -0.04 3.93 4.06 2dakA5 ARG 23 H 0.06 0.23 0.19 -0.55 8.46 8.39 2dakA5 ARG 23 HA 0.06 0.13 0.37 -0.75 4.34 4.14 2dakA5 ARG 23 HB2 0.03 -0.02 0.18 -0.04 1.90 2.05 2dakA5 ARG 23 HB3 0.03 0.03 -0.03 -0.04 1.80 1.79 2dakA5 ARG 23 HG2 0.04 0.04 0.06 -0.04 1.67 1.78 2dakA5 ARG 23 HG3 0.03 0.05 0.07 -0.04 1.67 1.79 2dakA5 ARG 23 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2dakA5 ARG 23 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2dakA5 ASP 24 H 0.04 0.12 -0.10 -0.55 8.40 7.91 2dakA5 ASP 24 HA 0.02 0.09 0.32 -0.75 4.63 4.30 2dakA5 ASP 24 HB2 0.05 -0.05 0.07 -0.04 2.71 2.73 2dakA5 ASP 24 HB3 0.05 0.07 -0.09 -0.04 2.70 2.69 2dakA5 GLN 25 H 0.08 0.05 -0.39 -0.55 8.47 7.67 2dakA5 GLN 25 HA 0.14 0.05 0.33 -0.75 4.36 4.13 2dakA5 GLN 25 HB2 0.14 0.15 0.14 -0.04 2.15 2.54 2dakA5 GLN 25 HB3 0.16 0.03 -0.03 -0.04 2.02 2.14 2dakA5 GLN 25 HG2 0.13 -0.05 0.01 -0.04 2.40 2.44 2dakA5 GLN 25 HG3 0.13 -0.06 0.07 -0.04 2.39 2.49 2dakA5 GLN 25 HE21 0.14 -0.05 -0.02 -0.04 6.97 7.01 2dakA5 GLN 25 HE22 0.04 0.08 -0.02 -0.04 7.69 7.75 2dakA5 ALA 26 H 0.07 0.56 -0.08 -0.55 8.40 8.39 2dakA5 ALA 26 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 2dakA5 ALA 26 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 2dakA5 LEU 27 H 0.00 0.62 -0.19 -0.55 8.37 8.26 2dakA5 LEU 27 HA -0.04 -0.04 0.38 -0.75 4.35 3.90 2dakA5 LEU 27 HB2 -0.01 0.10 0.17 -0.04 1.64 1.86 2dakA5 LEU 27 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 2dakA5 LEU 27 HG -0.00 -0.02 0.01 -0.04 1.64 1.58 2dakA5 LEU 27 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2dakA5 LEU 27 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2dakA5 LYS 28 H -0.04 0.83 0.07 -0.55 8.42 8.73 2dakA5 LYS 28 HA -0.15 -0.03 0.35 -0.75 4.32 3.74 2dakA5 LYS 28 HB2 -0.00 0.15 0.16 -0.04 1.87 2.13 2dakA5 LYS 28 HB3 -0.15 -0.01 0.02 -0.04 1.79 1.60 2dakA5 LYS 28 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.34 2dakA5 LYS 28 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.40 2dakA5 LYS 28 HD2 0.11 0.02 -0.05 -0.04 1.69 1.73 2dakA5 LYS 28 HD3 0.06 -0.00 -0.03 -0.04 1.68 1.67 2dakA5 LYS 28 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.96 2dakA5 LYS 28 HE3 0.13 -0.03 -0.09 -0.04 2.99 2.96 2dakA5 ALA 29 H -0.16 0.95 0.01 -0.55 8.40 8.66 2dakA5 ALA 29 HA -1.01 -0.00 0.28 -0.75 4.34 2.86 2dakA5 ALA 29 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 2dakA5 LEU 30 H -0.13 0.73 -0.04 -0.55 8.37 8.39 2dakA5 LEU 30 HA -0.11 -0.06 0.45 -0.75 4.35 3.88 2dakA5 LEU 30 HB2 -0.08 0.25 0.27 -0.04 1.64 2.04 2dakA5 LEU 30 HB3 -0.07 -0.09 0.07 -0.04 1.64 1.50 2dakA5 LEU 30 HG -0.05 0.07 0.06 -0.04 1.64 1.68 2dakA5 LEU 30 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.75 2dakA5 LEU 30 HD23 -0.04 -0.05 -0.22 -0.04 0.89 0.54 2dakA5 ARG 31 H -0.15 0.71 0.05 -0.55 8.46 8.53 2dakA5 ARG 31 HA -0.11 -0.08 0.37 -0.75 4.34 3.77 2dakA5 ARG 31 HB2 -0.12 0.10 0.14 -0.04 1.90 1.98 2dakA5 ARG 31 HB3 -0.15 0.04 -0.01 -0.04 1.80 1.64 2dakA5 ARG 31 HG2 -0.08 -0.03 0.11 -0.04 1.67 1.63 2dakA5 ARG 31 HG3 -0.07 -0.02 0.05 -0.04 1.67 1.60 2dakA5 ARG 31 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2dakA5 ARG 31 HD3 -0.07 0.00 -0.01 -0.04 3.22 3.10 2dakA5 ALA 32 H -0.40 0.71 -0.36 -0.55 8.40 7.80 2dakA5 ALA 32 HA -0.32 -0.01 0.54 -0.75 4.34 3.80 2dakA5 ALA 32 HB3 -1.16 -0.04 0.02 -0.04 1.41 0.19 2dakA5 THR 33 H -0.24 0.64 -0.10 -0.55 8.28 8.03 2dakA5 THR 33 HA -0.10 0.17 0.85 -0.75 4.39 4.56 2dakA5 THR 33 HB -0.05 -0.14 0.06 -0.04 4.32 4.15 2dakA5 THR 33 HG23 -0.13 -0.02 -0.42 -0.04 1.22 0.61 2dakA5 ASN 34 H -0.10 0.31 -0.34 -0.55 8.53 7.85 2dakA5 ASN 34 HA -0.06 0.05 0.30 -0.75 4.76 4.29 2dakA5 ASN 34 HB2 -0.04 -0.03 -0.14 -0.04 2.88 2.62 2dakA5 ASN 34 HB3 -0.04 0.04 0.05 -0.04 2.79 2.81 2dakA5 ASN 34 HD21 -0.02 -0.01 0.04 -0.04 7.03 6.99 2dakA5 ASN 34 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 2dakA5 ASN 35 H -0.09 0.61 -0.46 -0.55 8.53 8.04 2dakA5 ASN 35 HA -0.07 -0.16 0.14 -0.75 4.76 3.91 2dakA5 ASN 35 HB2 -0.04 0.26 0.18 -0.04 2.88 3.24 2dakA5 ASN 35 HB3 -0.04 -0.10 0.13 -0.04 2.79 2.74 2dakA5 ASN 35 HD21 -0.03 0.01 -0.14 -0.04 7.03 6.83 2dakA5 ASN 35 HD22 -0.03 0.09 -0.19 -0.04 7.74 7.56 2dakA5 SER 36 H -0.07 0.15 0.09 -0.55 8.46 8.08 2dakA5 SER 36 HA -0.03 0.21 1.02 -0.75 4.49 4.94 2dakA5 SER 36 HB2 -0.03 0.24 -0.04 -0.04 3.95 4.08 2dakA5 SER 36 HB3 -0.04 0.02 0.11 -0.04 3.93 3.98 2dakA5 LEU 37 H -0.02 0.17 0.16 -0.55 8.37 8.14 2dakA5 LEU 37 HA -0.02 0.18 0.68 -0.75 4.35 4.43 2dakA5 LEU 37 HB2 -0.01 0.01 0.06 -0.04 1.64 1.67 2dakA5 LEU 37 HB3 -0.01 -0.01 0.19 -0.04 1.64 1.77 2dakA5 LEU 37 HG -0.01 0.03 -0.28 -0.04 1.64 1.35 2dakA5 LEU 37 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2dakA5 LEU 37 HD23 0.00 0.01 -0.02 -0.04 0.89 0.85 2dakA5 GLU 38 H -0.02 0.11 0.11 -0.55 8.60 8.26 2dakA5 GLU 38 HA -0.03 0.12 0.35 -0.75 4.29 3.98 2dakA5 GLU 38 HB2 -0.02 -0.04 0.17 -0.04 2.09 2.16 2dakA5 GLU 38 HB3 -0.02 0.09 -0.03 -0.04 1.99 1.99 2dakA5 GLU 38 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 2dakA5 GLU 38 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.31 2dakA5 ARG 39 H -0.01 0.09 -0.15 -0.55 8.46 7.83 2dakA5 ARG 39 HA 0.01 0.09 0.28 -0.75 4.34 3.97 2dakA5 ARG 39 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.83 2dakA5 ARG 39 HB3 0.02 0.09 -0.09 -0.04 1.80 1.79 2dakA5 ARG 39 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 2dakA5 ARG 39 HG3 -0.01 0.04 0.01 -0.04 1.67 1.67 2dakA5 ARG 39 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2dakA5 ARG 39 HD3 0.01 0.07 -0.02 -0.04 3.22 3.24 2dakA5 ALA 40 H -0.01 0.14 -0.56 -0.55 8.40 7.42 2dakA5 ALA 40 HA 0.05 0.03 0.21 -0.75 4.34 3.87 2dakA5 ALA 40 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 2dakA5 VAL 41 H -0.02 0.60 -0.07 -0.55 8.24 8.20 2dakA5 VAL 41 HA -0.07 -0.04 0.35 -0.75 4.13 3.62 2dakA5 VAL 41 HB -0.08 0.19 0.15 -0.04 2.12 2.35 2dakA5 VAL 41 HG13 -0.21 -0.01 -0.08 -0.04 0.97 0.63 2dakA5 VAL 41 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 2dakA5 ASP 42 H -0.01 0.45 -0.37 -0.55 8.40 7.92 2dakA5 ASP 42 HA -0.06 -0.02 0.42 -0.75 4.63 4.22 2dakA5 ASP 42 HB2 0.01 0.06 0.22 -0.04 2.71 2.96 2dakA5 ASP 42 HB3 0.04 -0.02 -0.04 -0.04 2.70 2.64 2dakA5 TRP 43 H 0.22 0.87 0.14 -0.55 7.97 8.64 2dakA5 TRP 43 HA -0.04 -0.02 0.37 -0.75 4.62 4.17 2dakA5 TRP 43 HB2 -0.05 -0.03 -0.03 -0.04 3.23 3.08 2dakA5 TRP 43 HB3 -0.05 0.01 0.05 -0.04 3.23 3.20 2dakA5 TRP 43 HD1 -0.06 0.01 -0.03 -0.04 7.22 7.10 2dakA5 TRP 43 HE1 -0.09 0.00 -0.01 -0.04 10.20 10.07 2dakA5 TRP 43 HE3 -0.02 0.05 -0.37 -0.04 7.59 7.21 2dakA5 TRP 43 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.30 2dakA5 TRP 43 HZ3 0.14 -0.06 -0.06 -0.04 7.13 7.10 2dakA5 TRP 43 HH2 0.18 -0.03 -0.05 -0.04 7.19 7.26 2dakA5 ILE 44 H 0.18 0.67 -0.39 -0.55 8.25 8.16 2dakA5 ILE 44 HA 0.13 -0.00 0.46 -0.75 4.18 4.02 2dakA5 ILE 44 HB -0.06 0.12 0.16 -0.04 1.89 2.07 2dakA5 ILE 44 HG12 0.03 -0.07 -0.10 -0.04 1.49 1.30 2dakA5 ILE 44 HG13 0.17 0.04 -0.18 -0.04 1.21 1.20 2dakA5 ILE 44 HG23 -0.55 -0.03 -0.13 -0.04 0.93 0.18 2dakA5 ILE 44 HD13 -0.45 -0.03 -0.16 -0.04 0.88 0.20 2dakA5 PHE 45 H 0.41 0.78 0.19 -0.55 8.34 9.16 2dakA5 PHE 45 HA 0.08 -0.02 0.34 -0.75 4.62 4.27 2dakA5 PHE 45 HB2 0.01 0.14 0.24 -0.04 3.15 3.50 2dakA5 PHE 45 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 2dakA5 PHE 45 HD2 0.06 0.01 0.06 -0.04 7.28 7.38 2dakA5 PHE 45 HE2 0.18 -0.01 -0.00 -0.04 7.38 7.50 2dakA5 PHE 45 HZ 0.10 0.00 -0.01 -0.04 7.32 7.37 2dakA5 SER 46 H 0.06 0.60 -0.42 -0.55 8.46 8.14 2dakA5 SER 46 HA -0.02 -0.04 0.31 -0.75 4.49 3.99 2dakA5 SER 46 HB2 -0.18 0.22 0.11 -0.04 3.95 4.06 2dakA5 SER 46 HB3 -0.35 -0.01 -0.05 -0.04 3.93 3.48 2dakA5 HIS 47 H -0.21 0.47 -0.14 -0.55 8.41 7.99 2dakA5 HIS 47 HA -0.25 -0.07 0.37 -0.75 4.63 3.92 2dakA5 HIS 47 HB2 -0.39 0.19 0.26 -0.04 3.26 3.28 2dakA5 HIS 47 HB3 -0.15 -0.05 -0.02 -0.04 3.20 2.94 2dakA5 HIS 47 HD2 -0.21 0.00 0.04 -0.04 6.97 6.76 2dakA5 HIS 47 HE1 0.11 -0.05 -0.01 -0.04 7.75 7.76 2dakA5 ILE 48 H 0.03 0.35 -0.22 -0.55 8.25 7.85 2dakA5 ILE 48 HA -0.02 -0.03 0.29 -0.75 4.18 3.67 2dakA5 ILE 48 HB -0.06 0.09 0.18 -0.04 1.89 2.05 2dakA5 ILE 48 HG12 -0.00 -0.00 -0.04 -0.04 1.49 1.40 2dakA5 ILE 48 HG13 0.04 -0.04 -0.04 -0.04 1.21 1.13 2dakA5 ILE 48 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 2dakA5 ILE 48 HD13 0.21 0.03 -0.23 -0.04 0.88 0.85 2dakA5 ASP 49 H -0.02 0.54 0.01 -0.55 8.40 8.38 2dakA5 ASP 49 HA -0.03 -0.04 0.30 -0.75 4.63 4.11 2dakA5 ASP 49 HB2 0.01 -0.08 0.05 -0.04 2.71 2.65 2dakA5 ASP 49 HB3 -0.01 0.01 0.07 -0.04 2.70 2.74 2dakA5 ASP 50 H -0.03 0.67 -0.21 -0.55 8.40 8.29 2dakA5 ASP 50 HA -0.02 -0.11 0.31 -0.75 4.63 4.05 2dakA5 ASP 50 HB2 -0.01 0.10 -0.06 -0.04 2.71 2.70 2dakA5 ASP 50 HB3 -0.02 0.34 -0.25 -0.04 2.70 2.73 2dakA5 LEU 51 H -0.03 0.05 0.02 -0.55 8.37 7.86 2dakA5 LEU 51 HA -0.02 0.06 0.31 -0.75 4.35 3.95 2dakA5 LEU 51 HB2 -0.03 -0.07 0.15 -0.04 1.64 1.66 2dakA5 LEU 51 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 2dakA5 LEU 51 HG -0.02 0.03 0.02 -0.04 1.64 1.63 2dakA5 LEU 51 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 2dakA5 LEU 51 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.83 2dakA5 ASP 52 H -0.01 0.08 -0.12 -0.55 8.40 7.80 2dakA5 ASP 52 HA -0.01 0.26 0.66 -0.75 4.63 4.79 2dakA5 ASP 52 HB2 -0.01 -0.10 -0.01 -0.04 2.71 2.55 2dakA5 ASP 52 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.59 2dakA5 ALA 53 H -0.01 0.49 0.10 -0.55 8.40 8.44 2dakA5 ALA 53 HA -0.00 0.04 0.40 -0.75 4.34 4.02 2dakA5 ALA 53 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.36 2dakA5 GLU 54 H -0.00 0.07 0.12 -0.55 8.60 8.24 2dakA5 GLU 54 HA -0.01 0.11 0.41 -0.75 4.29 4.04 2dakA5 GLU 54 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.14 2dakA5 GLU 54 HB3 -0.01 0.01 -0.08 -0.04 1.99 1.87 2dakA5 GLU 54 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 2dakA5 GLU 54 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2dakA5 ALA 55 H -0.02 -0.05 -0.06 -0.55 8.40 7.73 2dakA5 ALA 55 HA -0.04 -0.08 0.31 -0.75 4.34 3.78 2dakA5 ALA 55 HB3 -0.03 0.06 -0.11 -0.04 1.41 1.29 2dakA5 ALA 56 H -0.03 0.02 0.03 -0.55 8.40 7.87 2dakA5 ALA 56 HA -0.02 0.08 0.40 -0.75 4.34 4.05 2dakA5 ALA 56 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.46 2dakA5 MET 57 H -0.02 0.47 0.42 -0.55 8.47 8.80 2dakA5 MET 57 HA -0.02 -0.02 0.48 -0.75 4.52 4.21 2dakA5 MET 57 HB2 -0.03 0.01 -0.46 -0.04 2.15 1.63 2dakA5 MET 57 HB3 -0.02 0.03 -0.13 -0.04 2.03 1.86 2dakA5 MET 57 HG2 -0.02 0.15 0.28 -0.04 2.63 2.99 2dakA5 MET 57 HG3 -0.03 -0.04 -0.06 -0.04 2.56 2.39 2dakA5 MET 57 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.00 2dakA5 SER 58 H -0.02 0.27 0.21 -0.55 8.46 8.37 2dakA5 SER 58 HA -0.01 0.19 0.71 -0.75 4.49 4.63 2dakA5 SER 58 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2dakA5 SER 58 HB3 -0.01 0.03 -0.21 -0.04 3.93 3.70 2dakA5 GLY 59 H -0.01 0.12 0.04 -0.55 8.43 8.03 2dakA5 GLY 59 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.83 2dakA5 GLY 59 HA3 -0.02 0.20 0.85 -0.51 4.01 4.54 2dakA5 PRO 60 HA -0.01 0.18 0.57 -0.51 4.44 4.68 2dakA5 PRO 60 HB2 -0.01 0.05 -0.08 -0.04 2.28 2.20 2dakA5 PRO 60 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2dakA5 PRO 60 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2dakA5 PRO 60 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2dakA5 PRO 60 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2dakA5 PRO 60 HD3 -0.01 0.06 0.24 -0.04 3.65 3.89 2dakA5 SER 61 H -0.01 0.02 -0.00 -0.55 8.46 7.92 2dakA5 SER 61 HA -0.01 -0.07 0.38 -0.75 4.49 4.03 2dakA5 SER 61 HB2 -0.02 0.04 -0.42 -0.04 3.95 3.51 2dakA5 SER 61 HB3 -0.01 0.09 0.13 -0.04 3.93 4.10 2dakA5 SER 62 H -0.01 0.20 0.11 -0.55 8.46 8.21 2dakA5 SER 62 HA -0.01 0.06 0.37 -0.75 4.49 4.16 2dakA5 SER 62 HB2 -0.01 -0.06 -0.46 -0.04 3.95 3.38 2dakA5 SER 62 HB3 -0.00 -0.07 -0.11 -0.04 3.93 3.71 2dakA5 GLY 63 H -0.00 0.22 0.04 -0.55 8.43 8.14 2dakA5 GLY 63 HA2 -0.00 0.22 0.58 -0.51 4.01 4.30 2dakA5 GLY 63 HA3 -0.00 0.06 0.16 -0.51 4.01 3.71