============================================================================= 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 3.537 -4.561 4.802 -99.200 -91.000 TRP 43 1.040 3.847 1.885 -5.053 -99.200 -91.000 TRP6 43 1.020 3.436 3.012 -3.034 -99.200 -91.000 PHE 45 1.000 8.162 -7.379 0.735 -99.200 -91.000 HIS 47 0.900 7.559 3.098 2.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dakA4 GLY 1 HA2 -0.01 -0.06 0.18 -0.51 4.01 3.61 2dakA4 GLY 1 HA3 -0.01 -0.04 0.15 -0.51 4.01 3.61 2dakA4 SER 2 H -0.01 0.14 0.07 -0.55 8.46 8.11 2dakA4 SER 2 HA -0.01 0.14 0.82 -0.75 4.49 4.69 2dakA4 SER 2 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2dakA4 SER 2 HB3 -0.01 0.00 0.14 -0.04 3.93 4.02 2dakA4 SER 3 H -0.01 0.22 -0.01 -0.55 8.46 8.12 2dakA4 SER 3 HA -0.01 0.14 0.70 -0.75 4.49 4.57 2dakA4 SER 3 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 2dakA4 SER 3 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 2dakA4 GLY 4 H -0.01 0.19 -0.18 -0.55 8.43 7.88 2dakA4 GLY 4 HA2 -0.01 0.14 0.52 -0.51 4.01 4.15 2dakA4 GLY 4 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 2dakA4 SER 5 H -0.01 0.16 0.05 -0.55 8.46 8.12 2dakA4 SER 5 HA -0.01 0.02 0.45 -0.75 4.49 4.20 2dakA4 SER 5 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 2dakA4 SER 5 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 2dakA4 SER 6 H -0.01 0.40 0.37 -0.55 8.46 8.67 2dakA4 SER 6 HA -0.01 0.01 0.24 -0.75 4.49 3.97 2dakA4 SER 6 HB2 -0.01 -0.12 0.17 -0.04 3.95 3.95 2dakA4 SER 6 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 2dakA4 GLY 7 H -0.01 -0.05 -0.11 -0.55 8.43 7.71 2dakA4 GLY 7 HA2 -0.02 0.02 0.34 -0.51 4.01 3.85 2dakA4 GLY 7 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.70 2dakA4 PRO 8 HA -0.02 0.22 0.50 -0.51 4.44 4.62 2dakA4 PRO 8 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 2dakA4 PRO 8 HB3 -0.04 0.04 0.09 -0.04 2.02 2.08 2dakA4 PRO 8 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.94 2dakA4 PRO 8 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2dakA4 PRO 8 HD2 -0.01 0.02 0.14 -0.04 3.68 3.79 2dakA4 PRO 8 HD3 -0.02 0.13 0.19 -0.04 3.65 3.91 2dakA4 PRO 9 HA -0.01 0.11 0.54 -0.51 4.44 4.58 2dakA4 PRO 9 HB2 -0.01 -0.25 -0.05 -0.04 2.28 1.94 2dakA4 PRO 9 HB3 -0.01 0.12 0.08 -0.04 2.02 2.17 2dakA4 PRO 9 HG2 -0.02 -0.08 -0.01 -0.04 2.03 1.88 2dakA4 PRO 9 HG3 -0.02 0.17 0.01 -0.04 2.03 2.15 2dakA4 PRO 9 HD2 -0.02 0.06 0.15 -0.04 3.68 3.82 2dakA4 PRO 9 HD3 -0.02 0.28 0.18 -0.04 3.65 4.04 2dakA4 GLU 10 H -0.00 0.18 0.16 -0.55 8.60 8.39 2dakA4 GLU 10 HA 0.00 0.17 0.46 -0.75 4.29 4.17 2dakA4 GLU 10 HB2 0.00 -0.00 0.19 -0.04 2.09 2.24 2dakA4 GLU 10 HB3 0.01 0.03 -0.01 -0.04 1.99 1.98 2dakA4 GLU 10 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2dakA4 GLU 10 HG3 0.00 0.06 -0.03 -0.04 2.34 2.33 2dakA4 ASP 11 H 0.01 0.14 0.05 -0.55 8.40 8.05 2dakA4 ASP 11 HA 0.01 0.09 0.31 -0.75 4.63 4.28 2dakA4 ASP 11 HB2 0.01 -0.07 0.10 -0.04 2.71 2.71 2dakA4 ASP 11 HB3 0.01 0.07 -0.06 -0.04 2.70 2.68 2dakA4 CYS 12 H 0.00 0.05 -0.36 -0.55 8.50 7.65 2dakA4 CYS 12 HA 0.01 0.02 0.26 -0.75 4.58 4.12 2dakA4 CYS 12 HB2 -0.00 0.10 -0.05 -0.04 2.97 2.98 2dakA4 CYS 12 HB3 -0.00 0.04 -0.13 -0.04 2.97 2.83 2dakA4 VAL 13 H 0.01 0.38 -0.26 -0.55 8.24 7.82 2dakA4 VAL 13 HA 0.02 -0.06 0.34 -0.75 4.13 3.68 2dakA4 VAL 13 HB 0.01 0.10 0.21 -0.04 2.12 2.39 2dakA4 VAL 13 HG13 0.02 -0.04 -0.08 -0.04 0.97 0.83 2dakA4 VAL 13 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.87 2dakA4 THR 14 H 0.02 0.98 -0.03 -0.55 8.28 8.70 2dakA4 THR 14 HA 0.04 -0.05 0.33 -0.75 4.39 3.95 2dakA4 THR 14 HB 0.02 0.07 0.18 -0.04 4.32 4.55 2dakA4 THR 14 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.10 2dakA4 THR 15 H 0.04 0.76 0.02 -0.55 8.28 8.54 2dakA4 THR 15 HA 0.06 -0.03 0.34 -0.75 4.39 4.00 2dakA4 THR 15 HB 0.04 0.18 0.15 -0.04 4.32 4.65 2dakA4 THR 15 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 2dakA4 ILE 16 H 0.08 0.49 -0.24 -0.55 8.25 8.03 2dakA4 ILE 16 HA 0.26 -0.01 0.41 -0.75 4.18 4.09 2dakA4 ILE 16 HB 0.08 0.16 0.25 -0.04 1.89 2.34 2dakA4 ILE 16 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 2dakA4 ILE 16 HG13 0.04 0.25 0.09 -0.04 1.21 1.55 2dakA4 ILE 16 HG23 0.07 -0.04 -0.11 -0.04 0.93 0.81 2dakA4 ILE 16 HD13 -0.01 -0.06 -0.04 -0.04 0.88 0.73 2dakA4 VAL 17 H 0.11 0.56 0.11 -0.55 8.24 8.48 2dakA4 VAL 17 HA 0.16 0.03 0.35 -0.75 4.13 3.91 2dakA4 VAL 17 HB 0.06 0.07 0.11 -0.04 2.12 2.33 2dakA4 VAL 17 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 2dakA4 VAL 17 HG23 0.07 -0.06 -0.05 -0.04 0.95 0.87 2dakA4 SER 18 H 0.08 1.09 -0.19 -0.55 8.46 8.89 2dakA4 SER 18 HA 0.03 -0.07 0.31 -0.75 4.49 4.01 2dakA4 SER 18 HB2 0.06 0.15 0.09 -0.04 3.95 4.22 2dakA4 SER 18 HB3 0.04 -0.04 -0.05 -0.04 3.93 3.84 2dakA4 MET 19 H 0.13 0.60 -0.14 -0.55 8.47 8.51 2dakA4 MET 19 HA -0.01 -0.04 0.42 -0.75 4.52 4.14 2dakA4 MET 19 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 2dakA4 MET 19 HB3 -0.02 -0.10 0.10 -0.04 2.03 1.97 2dakA4 MET 19 HG2 0.14 -0.02 0.15 -0.04 2.63 2.87 2dakA4 MET 19 HG3 0.33 0.04 0.31 -0.04 2.56 3.20 2dakA4 MET 19 HE3 0.25 -0.03 -0.06 -0.04 2.10 2.22 2dakA4 GLY 20 H -0.01 0.47 -0.25 -0.55 8.43 8.10 2dakA4 GLY 20 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 2dakA4 GLY 20 HA3 -0.16 0.11 0.89 -0.51 4.01 4.33 2dakA4 PHE 21 H 0.09 0.15 0.08 -0.55 8.34 8.11 2dakA4 PHE 21 HA 0.04 0.17 0.63 -0.75 4.62 4.71 2dakA4 PHE 21 HB2 0.06 -0.01 -0.28 -0.04 3.15 2.87 2dakA4 PHE 21 HB3 0.08 -0.07 -0.04 -0.04 3.06 2.98 2dakA4 PHE 21 HD2 0.08 0.09 -0.01 -0.04 7.28 7.40 2dakA4 PHE 21 HE2 0.08 0.02 -0.05 -0.04 7.38 7.38 2dakA4 PHE 21 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 2dakA4 SER 22 H 0.26 0.14 0.13 -0.55 8.46 8.44 2dakA4 SER 22 HA 0.09 0.21 0.62 -0.75 4.49 4.65 2dakA4 SER 22 HB2 0.09 -0.23 0.08 -0.04 3.95 3.85 2dakA4 SER 22 HB3 0.07 0.05 0.11 -0.04 3.93 4.12 2dakA4 ARG 23 H 0.06 0.25 0.18 -0.55 8.46 8.39 2dakA4 ARG 23 HA 0.05 0.09 0.32 -0.75 4.34 4.04 2dakA4 ARG 23 HB2 0.03 0.08 0.16 -0.04 1.90 2.13 2dakA4 ARG 23 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 2dakA4 ARG 23 HG2 0.02 -0.03 -0.07 -0.04 1.67 1.55 2dakA4 ARG 23 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 2dakA4 ARG 23 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2dakA4 ARG 23 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2dakA4 ASP 24 H 0.04 0.10 -0.20 -0.55 8.40 7.79 2dakA4 ASP 24 HA 0.01 0.08 0.31 -0.75 4.63 4.27 2dakA4 ASP 24 HB2 0.04 -0.06 0.04 -0.04 2.71 2.69 2dakA4 ASP 24 HB3 0.02 0.08 -0.06 -0.04 2.70 2.70 2dakA4 GLN 25 H 0.06 0.07 -0.31 -0.55 8.47 7.75 2dakA4 GLN 25 HA 0.07 0.05 0.33 -0.75 4.36 4.06 2dakA4 GLN 25 HB2 0.11 0.14 0.15 -0.04 2.15 2.51 2dakA4 GLN 25 HB3 0.08 0.03 -0.02 -0.04 2.02 2.07 2dakA4 GLN 25 HG2 0.06 0.01 0.03 -0.04 2.40 2.46 2dakA4 GLN 25 HG3 0.12 -0.10 0.09 -0.04 2.39 2.46 2dakA4 GLN 25 HE21 0.14 -0.03 0.01 -0.04 6.97 7.06 2dakA4 GLN 25 HE22 0.46 0.09 -0.01 -0.04 7.69 8.19 2dakA4 ALA 26 H 0.05 0.46 -0.15 -0.55 8.40 8.20 2dakA4 ALA 26 HA -0.02 -0.02 0.31 -0.75 4.34 3.86 2dakA4 ALA 26 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 2dakA4 LEU 27 H -0.01 0.58 -0.03 -0.55 8.37 8.36 2dakA4 LEU 27 HA -0.05 -0.05 0.35 -0.75 4.35 3.85 2dakA4 LEU 27 HB2 -0.02 0.09 0.15 -0.04 1.64 1.81 2dakA4 LEU 27 HB3 -0.04 0.01 -0.01 -0.04 1.64 1.55 2dakA4 LEU 27 HG -0.01 -0.04 0.04 -0.04 1.64 1.58 2dakA4 LEU 27 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2dakA4 LEU 27 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.84 2dakA4 LYS 28 H -0.06 0.81 -0.08 -0.55 8.42 8.53 2dakA4 LYS 28 HA -0.18 -0.03 0.35 -0.75 4.32 3.70 2dakA4 LYS 28 HB2 -0.04 0.20 0.14 -0.04 1.87 2.12 2dakA4 LYS 28 HB3 -0.18 -0.01 0.04 -0.04 1.79 1.60 2dakA4 LYS 28 HG2 -0.13 -0.00 0.00 -0.04 1.46 1.29 2dakA4 LYS 28 HG3 -0.06 -0.04 0.01 -0.04 1.46 1.32 2dakA4 LYS 28 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 2dakA4 LYS 28 HD3 0.08 0.00 -0.05 -0.04 1.68 1.67 2dakA4 LYS 28 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 2dakA4 LYS 28 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 2dakA4 ALA 29 H -0.16 0.96 0.10 -0.55 8.40 8.75 2dakA4 ALA 29 HA -0.91 -0.01 0.31 -0.75 4.34 2.98 2dakA4 ALA 29 HB3 0.07 0.02 0.03 -0.04 1.41 1.48 2dakA4 LEU 30 H -0.13 0.77 0.02 -0.55 8.37 8.49 2dakA4 LEU 30 HA -0.11 -0.13 0.45 -0.75 4.35 3.81 2dakA4 LEU 30 HB2 -0.08 0.17 0.18 -0.04 1.64 1.86 2dakA4 LEU 30 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.50 2dakA4 LEU 30 HG -0.05 0.01 0.06 -0.04 1.64 1.61 2dakA4 LEU 30 HD13 -0.03 -0.04 -0.22 -0.04 0.93 0.61 2dakA4 LEU 30 HD23 -0.03 -0.06 -0.16 -0.04 0.89 0.60 2dakA4 ARG 31 H -0.15 0.84 0.08 -0.55 8.46 8.68 2dakA4 ARG 31 HA -0.11 -0.07 0.33 -0.75 4.34 3.73 2dakA4 ARG 31 HB2 -0.13 0.15 0.14 -0.04 1.90 2.03 2dakA4 ARG 31 HB3 -0.18 0.04 0.03 -0.04 1.80 1.65 2dakA4 ARG 31 HG2 -0.09 -0.02 0.08 -0.04 1.67 1.60 2dakA4 ARG 31 HG3 -0.08 -0.04 0.04 -0.04 1.67 1.56 2dakA4 ARG 31 HD2 -0.10 0.01 -0.04 -0.04 3.22 3.06 2dakA4 ARG 31 HD3 -0.07 -0.02 -0.02 -0.04 3.22 3.07 2dakA4 ALA 32 H -0.42 0.88 -0.26 -0.55 8.40 8.06 2dakA4 ALA 32 HA -0.32 -0.03 0.50 -0.75 4.34 3.74 2dakA4 ALA 32 HB3 -1.12 -0.02 0.06 -0.04 1.41 0.29 2dakA4 THR 33 H -0.29 0.81 0.14 -0.55 8.28 8.38 2dakA4 THR 33 HA -0.09 0.11 0.62 -0.75 4.39 4.27 2dakA4 THR 33 HB -0.03 -0.14 0.04 -0.04 4.32 4.15 2dakA4 THR 33 HG23 -0.11 -0.03 -0.27 -0.04 1.22 0.76 2dakA4 ASN 34 H -0.12 0.41 -0.84 -0.55 8.53 7.44 2dakA4 ASN 34 HA -0.07 0.09 0.27 -0.75 4.76 4.29 2dakA4 ASN 34 HB2 -0.04 -0.02 -0.09 -0.04 2.88 2.68 2dakA4 ASN 34 HB3 -0.04 0.04 0.02 -0.04 2.79 2.76 2dakA4 ASN 34 HD21 -0.04 0.03 0.05 -0.04 7.03 7.03 2dakA4 ASN 34 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.67 2dakA4 ASN 35 H -0.10 0.79 -0.51 -0.55 8.53 8.17 2dakA4 ASN 35 HA -0.07 -0.18 0.15 -0.75 4.76 3.90 2dakA4 ASN 35 HB2 -0.04 0.26 0.31 -0.04 2.88 3.37 2dakA4 ASN 35 HB3 -0.04 -0.13 0.09 -0.04 2.79 2.68 2dakA4 ASN 35 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 2dakA4 ASN 35 HD22 -0.04 0.02 -0.10 -0.04 7.74 7.58 2dakA4 SER 36 H -0.06 0.14 0.13 -0.55 8.46 8.13 2dakA4 SER 36 HA -0.02 0.16 0.79 -0.75 4.49 4.67 2dakA4 SER 36 HB2 -0.03 0.38 -0.15 -0.04 3.95 4.12 2dakA4 SER 36 HB3 -0.03 -0.08 0.03 -0.04 3.93 3.80 2dakA4 LEU 37 H -0.01 0.16 0.16 -0.55 8.37 8.13 2dakA4 LEU 37 HA -0.01 0.19 0.71 -0.75 4.35 4.49 2dakA4 LEU 37 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 2dakA4 LEU 37 HB3 -0.00 -0.01 0.17 -0.04 1.64 1.75 2dakA4 LEU 37 HG 0.00 0.03 -0.23 -0.04 1.64 1.41 2dakA4 LEU 37 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2dakA4 LEU 37 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2dakA4 GLU 38 H -0.01 0.09 0.11 -0.55 8.60 8.24 2dakA4 GLU 38 HA -0.02 0.13 0.35 -0.75 4.29 4.00 2dakA4 GLU 38 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 2dakA4 GLU 38 HB3 -0.01 0.06 0.04 -0.04 1.99 2.03 2dakA4 GLU 38 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.31 2dakA4 GLU 38 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.31 2dakA4 ARG 39 H -0.00 0.10 -0.11 -0.55 8.46 7.90 2dakA4 ARG 39 HA 0.03 0.10 0.29 -0.75 4.34 4.00 2dakA4 ARG 39 HB2 0.00 -0.03 0.03 -0.04 1.90 1.86 2dakA4 ARG 39 HB3 0.04 0.08 -0.07 -0.04 1.80 1.81 2dakA4 ARG 39 HG2 0.02 -0.04 0.02 -0.04 1.67 1.62 2dakA4 ARG 39 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 2dakA4 ARG 39 HD2 0.02 0.04 -0.02 -0.04 3.22 3.22 2dakA4 ARG 39 HD3 0.03 0.05 -0.03 -0.04 3.22 3.24 2dakA4 ALA 40 H 0.00 0.11 -0.56 -0.55 8.40 7.41 2dakA4 ALA 40 HA 0.07 0.03 0.22 -0.75 4.34 3.90 2dakA4 ALA 40 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2dakA4 VAL 41 H 0.00 0.61 -0.05 -0.55 8.24 8.25 2dakA4 VAL 41 HA -0.01 -0.05 0.35 -0.75 4.13 3.67 2dakA4 VAL 41 HB -0.06 0.19 0.15 -0.04 2.12 2.36 2dakA4 VAL 41 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.68 2dakA4 VAL 41 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 2dakA4 ASP 42 H 0.02 0.40 -0.58 -0.55 8.40 7.69 2dakA4 ASP 42 HA -0.05 -0.01 0.49 -0.75 4.63 4.30 2dakA4 ASP 42 HB2 0.02 0.04 0.21 -0.04 2.71 2.94 2dakA4 ASP 42 HB3 0.07 -0.02 0.02 -0.04 2.70 2.73 2dakA4 TRP 43 H 0.24 0.82 0.23 -0.55 7.97 8.72 2dakA4 TRP 43 HA 0.02 -0.00 0.35 -0.75 4.62 4.23 2dakA4 TRP 43 HB2 -0.01 -0.04 -0.01 -0.04 3.23 3.13 2dakA4 TRP 43 HB3 -0.02 -0.02 0.05 -0.04 3.23 3.20 2dakA4 TRP 43 HD1 -0.00 -0.01 -0.04 -0.04 7.22 7.13 2dakA4 TRP 43 HE1 -0.00 0.01 -0.02 -0.04 10.20 10.14 2dakA4 TRP 43 HE3 -0.03 0.03 -0.36 -0.04 7.59 7.18 2dakA4 TRP 43 HZ2 -0.02 0.01 -0.03 -0.04 7.44 7.35 2dakA4 TRP 43 HZ3 -0.09 -0.06 -0.05 -0.04 7.13 6.90 2dakA4 TRP 43 HH2 -0.08 -0.02 -0.05 -0.04 7.19 7.01 2dakA4 ILE 44 H 0.20 0.68 -0.53 -0.55 8.25 8.05 2dakA4 ILE 44 HA 0.16 0.02 0.48 -0.75 4.18 4.08 2dakA4 ILE 44 HB -0.00 0.11 0.09 -0.04 1.89 2.05 2dakA4 ILE 44 HG12 0.02 -0.05 -0.11 -0.04 1.49 1.30 2dakA4 ILE 44 HG13 0.15 0.03 -0.19 -0.04 1.21 1.16 2dakA4 ILE 44 HG23 -0.52 -0.03 -0.14 -0.04 0.93 0.20 2dakA4 ILE 44 HD13 -0.37 -0.03 -0.15 -0.04 0.88 0.28 2dakA4 PHE 45 H 0.40 0.74 0.17 -0.55 8.34 9.10 2dakA4 PHE 45 HA 0.03 -0.04 0.35 -0.75 4.62 4.20 2dakA4 PHE 45 HB2 0.01 0.14 0.30 -0.04 3.15 3.56 2dakA4 PHE 45 HB3 -0.00 -0.03 -0.02 -0.04 3.06 2.97 2dakA4 PHE 45 HD2 0.04 0.03 0.09 -0.04 7.28 7.40 2dakA4 PHE 45 HE2 0.14 -0.02 0.01 -0.04 7.38 7.46 2dakA4 PHE 45 HZ 0.09 -0.01 0.00 -0.04 7.32 7.35 2dakA4 SER 46 H 0.07 0.64 -0.39 -0.55 8.46 8.23 2dakA4 SER 46 HA -0.02 -0.01 0.30 -0.75 4.49 4.00 2dakA4 SER 46 HB2 -0.08 0.10 0.04 -0.04 3.95 3.97 2dakA4 SER 46 HB3 -0.31 0.08 -0.01 -0.04 3.93 3.65 2dakA4 HIS 47 H -0.17 0.39 -0.18 -0.55 8.41 7.91 2dakA4 HIS 47 HA -0.26 0.01 0.28 -0.75 4.63 3.91 2dakA4 HIS 47 HB2 -0.48 -0.07 0.11 -0.04 3.26 2.78 2dakA4 HIS 47 HB3 -0.26 0.16 0.24 -0.04 3.20 3.31 2dakA4 HIS 47 HD2 0.01 -0.07 -0.04 -0.04 6.97 6.83 2dakA4 HIS 47 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 2dakA4 ILE 48 H -0.17 0.36 -0.26 -0.55 8.25 7.63 2dakA4 ILE 48 HA -0.46 -0.05 0.35 -0.75 4.18 3.27 2dakA4 ILE 48 HB -0.18 0.19 0.17 -0.04 1.89 2.03 2dakA4 ILE 48 HG12 -0.08 -0.05 -0.01 -0.04 1.49 1.31 2dakA4 ILE 48 HG13 -0.17 -0.03 -0.00 -0.04 1.21 0.96 2dakA4 ILE 48 HG23 -0.18 -0.03 -0.13 -0.04 0.93 0.55 2dakA4 ILE 48 HD13 0.11 0.02 -0.21 -0.04 0.88 0.76 2dakA4 ASP 49 H -0.11 0.54 -0.25 -0.55 8.40 8.03 2dakA4 ASP 49 HA -0.09 0.04 0.75 -0.75 4.63 4.57 2dakA4 ASP 49 HB2 -0.04 -0.03 0.07 -0.04 2.71 2.66 2dakA4 ASP 49 HB3 -0.04 0.03 0.24 -0.04 2.70 2.89 2dakA4 ASP 50 H -0.11 0.35 -0.38 -0.55 8.40 7.72 2dakA4 ASP 50 HA -0.05 -0.13 0.32 -0.75 4.63 4.01 2dakA4 ASP 50 HB2 -0.08 0.33 -0.22 -0.04 2.71 2.70 2dakA4 ASP 50 HB3 -0.08 0.06 -0.04 -0.04 2.70 2.61 2dakA4 LEU 51 H -0.04 0.03 0.07 -0.55 8.37 7.89 2dakA4 LEU 51 HA -0.02 0.22 0.73 -0.75 4.35 4.52 2dakA4 LEU 51 HB2 -0.02 -0.12 0.21 -0.04 1.64 1.66 2dakA4 LEU 51 HB3 -0.01 0.02 0.07 -0.04 1.64 1.67 2dakA4 LEU 51 HG -0.04 -0.01 -0.02 -0.04 1.64 1.53 2dakA4 LEU 51 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 2dakA4 LEU 51 HD23 -0.03 0.02 0.02 -0.04 0.89 0.86 2dakA4 ASP 52 H -0.02 -0.03 0.16 -0.55 8.40 7.97 2dakA4 ASP 52 HA -0.00 0.27 0.98 -0.75 4.63 5.12 2dakA4 ASP 52 HB2 -0.01 -0.03 0.05 -0.04 2.71 2.68 2dakA4 ASP 52 HB3 -0.01 -0.03 0.15 -0.04 2.70 2.77 2dakA4 ALA 53 H -0.01 0.18 0.25 -0.55 8.40 8.27 2dakA4 ALA 53 HA -0.02 0.15 0.32 -0.75 4.34 4.03 2dakA4 ALA 53 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.26 2dakA4 GLU 54 H -0.02 0.24 0.03 -0.55 8.60 8.31 2dakA4 GLU 54 HA -0.01 0.05 0.57 -0.75 4.29 4.14 2dakA4 GLU 54 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 2dakA4 GLU 54 HB3 -0.02 0.09 -0.08 -0.04 1.99 1.94 2dakA4 GLU 54 HG2 -0.02 -0.05 0.16 -0.04 2.34 2.39 2dakA4 GLU 54 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 2dakA4 ALA 55 H -0.01 0.34 0.17 -0.55 8.40 8.36 2dakA4 ALA 55 HA -0.00 0.07 0.39 -0.75 4.34 4.05 2dakA4 ALA 55 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.29 2dakA4 ALA 56 H -0.00 0.13 0.12 -0.55 8.40 8.11 2dakA4 ALA 56 HA -0.00 0.05 0.54 -0.75 4.34 4.17 2dakA4 ALA 56 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2dakA4 MET 57 H -0.00 0.08 0.18 -0.55 8.47 8.19 2dakA4 MET 57 HA -0.00 0.03 0.41 -0.75 4.52 4.20 2dakA4 MET 57 HB2 -0.00 -0.04 0.20 -0.04 2.15 2.26 2dakA4 MET 57 HB3 -0.00 0.02 0.06 -0.04 2.03 2.07 2dakA4 MET 57 HG2 -0.00 0.05 -0.02 -0.04 2.63 2.62 2dakA4 MET 57 HG3 -0.00 0.00 0.06 -0.04 2.56 2.58 2dakA4 MET 57 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.08 2dakA4 SER 58 H 0.00 0.15 0.26 -0.55 8.46 8.33 2dakA4 SER 58 HA 0.00 0.24 0.95 -0.75 4.49 4.93 2dakA4 SER 58 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 2dakA4 SER 58 HB3 0.00 0.03 -0.06 -0.04 3.93 3.86 2dakA4 GLY 59 H 0.00 0.29 0.17 -0.55 8.43 8.35 2dakA4 GLY 59 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2dakA4 GLY 59 HA3 0.00 0.07 0.43 -0.51 4.01 4.00 2dakA4 PRO 60 HA 0.00 0.13 0.56 -0.51 4.44 4.62 2dakA4 PRO 60 HB2 0.00 0.01 -0.02 -0.04 2.28 2.23 2dakA4 PRO 60 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dakA4 PRO 60 HG2 0.00 -0.01 0.11 -0.04 2.03 2.10 2dakA4 PRO 60 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 2dakA4 PRO 60 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2dakA4 PRO 60 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 2dakA4 SER 61 H 0.00 0.02 0.01 -0.55 8.46 7.94 2dakA4 SER 61 HA 0.00 -0.02 0.24 -0.75 4.49 3.96 2dakA4 SER 61 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2dakA4 SER 61 HB3 0.00 0.06 -0.12 -0.04 3.93 3.83 2dakA4 SER 62 H 0.00 0.01 0.09 -0.55 8.46 8.01 2dakA4 SER 62 HA 0.00 -0.10 0.39 -0.75 4.49 4.03 2dakA4 SER 62 HB2 0.00 -0.08 -0.15 -0.04 3.95 3.69 2dakA4 SER 62 HB3 0.00 0.18 0.07 -0.04 3.93 4.14 2dakA4 GLY 63 H 0.00 -0.00 -0.01 -0.55 8.43 7.88 2dakA4 GLY 63 HA2 0.00 0.18 0.41 -0.51 4.01 4.09 2dakA4 GLY 63 HA3 0.00 0.16 0.13 -0.51 4.01 3.79