============================================================================= 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 3.478 -5.055 4.354 -99.200 -91.000 TRP 43 1.040 3.972 1.999 -5.023 -99.200 -91.000 TRP6 43 1.020 3.457 3.093 -3.010 -99.200 -91.000 PHE 45 1.000 8.189 -7.143 0.820 -99.200 -91.000 HIS 47 0.900 7.199 4.937 -2.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dakA19 GLY 1 HA2 -0.01 -0.05 0.16 -0.51 4.01 3.60 2dakA19 GLY 1 HA3 -0.01 0.00 0.11 -0.51 4.01 3.60 2dakA19 SER 2 H -0.01 0.24 -0.04 -0.55 8.46 8.11 2dakA19 SER 2 HA -0.01 0.07 0.59 -0.75 4.49 4.39 2dakA19 SER 2 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.88 2dakA19 SER 2 HB3 -0.01 0.17 -0.08 -0.04 3.93 3.97 2dakA19 SER 3 H -0.00 0.17 0.04 -0.55 8.46 8.12 2dakA19 SER 3 HA -0.00 0.01 0.39 -0.75 4.49 4.13 2dakA19 SER 3 HB2 -0.00 0.06 -0.38 -0.04 3.95 3.58 2dakA19 SER 3 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.04 2dakA19 GLY 4 H -0.01 0.56 0.37 -0.55 8.43 8.81 2dakA19 GLY 4 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.92 2dakA19 GLY 4 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 2dakA19 SER 5 H -0.01 -0.01 0.15 -0.55 8.46 8.05 2dakA19 SER 5 HA -0.01 0.20 0.73 -0.75 4.49 4.66 2dakA19 SER 5 HB2 -0.01 -0.13 0.16 -0.04 3.95 3.93 2dakA19 SER 5 HB3 -0.01 0.12 -0.01 -0.04 3.93 3.99 2dakA19 SER 6 H -0.01 -0.08 0.08 -0.55 8.46 7.90 2dakA19 SER 6 HA -0.01 -0.03 0.37 -0.75 4.49 4.06 2dakA19 SER 6 HB2 -0.01 -0.08 -0.35 -0.04 3.95 3.46 2dakA19 SER 6 HB3 -0.02 0.22 0.07 -0.04 3.93 4.16 2dakA19 GLY 7 H -0.02 0.19 0.17 -0.55 8.43 8.23 2dakA19 GLY 7 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 2dakA19 GLY 7 HA3 -0.02 0.19 0.65 -0.51 4.01 4.31 2dakA19 PRO 8 HA -0.03 0.13 0.54 -0.51 4.44 4.57 2dakA19 PRO 8 HB2 -0.03 0.07 -0.00 -0.04 2.28 2.28 2dakA19 PRO 8 HB3 -0.05 -0.04 0.08 -0.04 2.02 1.97 2dakA19 PRO 8 HG2 -0.03 0.03 0.04 -0.04 2.03 2.03 2dakA19 PRO 8 HG3 -0.05 0.05 0.07 -0.04 2.03 2.07 2dakA19 PRO 8 HD2 -0.02 0.13 0.17 -0.04 3.68 3.92 2dakA19 PRO 8 HD3 -0.03 0.15 0.18 -0.04 3.65 3.90 2dakA19 PRO 9 HA -0.01 0.17 0.52 -0.51 4.44 4.61 2dakA19 PRO 9 HB2 -0.00 -0.23 0.02 -0.04 2.28 2.02 2dakA19 PRO 9 HB3 -0.01 0.13 0.12 -0.04 2.02 2.22 2dakA19 PRO 9 HG2 -0.01 -0.11 0.04 -0.04 2.03 1.91 2dakA19 PRO 9 HG3 -0.01 0.15 0.08 -0.04 2.03 2.20 2dakA19 PRO 9 HD2 -0.02 0.05 0.15 -0.04 3.68 3.81 2dakA19 PRO 9 HD3 -0.02 0.26 0.22 -0.04 3.65 4.07 2dakA19 GLU 10 H -0.00 0.14 0.17 -0.55 8.60 8.36 2dakA19 GLU 10 HA 0.00 0.22 0.60 -0.75 4.29 4.36 2dakA19 GLU 10 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 2dakA19 GLU 10 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2dakA19 GLU 10 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2dakA19 GLU 10 HG3 -0.00 0.06 0.00 -0.04 2.34 2.36 2dakA19 ASP 11 H 0.00 0.11 0.08 -0.55 8.40 8.05 2dakA19 ASP 11 HA 0.01 0.11 0.33 -0.75 4.63 4.32 2dakA19 ASP 11 HB2 0.01 -0.08 0.11 -0.04 2.71 2.71 2dakA19 ASP 11 HB3 0.01 0.07 -0.04 -0.04 2.70 2.70 2dakA19 CYS 12 H 0.00 0.06 -0.34 -0.55 8.50 7.67 2dakA19 CYS 12 HA 0.01 0.03 0.26 -0.75 4.58 4.14 2dakA19 CYS 12 HB2 -0.00 -0.02 0.03 -0.04 2.97 2.93 2dakA19 CYS 12 HB3 -0.01 0.10 -0.05 -0.04 2.97 2.97 2dakA19 VAL 13 H 0.01 0.26 -0.36 -0.55 8.24 7.60 2dakA19 VAL 13 HA 0.02 -0.05 0.29 -0.75 4.13 3.64 2dakA19 VAL 13 HB 0.01 0.16 0.18 -0.04 2.12 2.43 2dakA19 VAL 13 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.88 2dakA19 VAL 13 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 2dakA19 THR 14 H 0.02 0.64 -0.11 -0.55 8.28 8.28 2dakA19 THR 14 HA 0.04 -0.02 0.35 -0.75 4.39 4.01 2dakA19 THR 14 HB 0.02 0.09 0.23 -0.04 4.32 4.62 2dakA19 THR 14 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.09 2dakA19 THR 15 H 0.04 0.68 0.04 -0.55 8.28 8.48 2dakA19 THR 15 HA 0.06 -0.01 0.33 -0.75 4.39 4.01 2dakA19 THR 15 HB 0.04 0.10 0.13 -0.04 4.32 4.55 2dakA19 THR 15 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 2dakA19 ILE 16 H 0.08 0.60 -0.25 -0.55 8.25 8.13 2dakA19 ILE 16 HA 0.28 -0.01 0.39 -0.75 4.18 4.09 2dakA19 ILE 16 HB 0.08 0.16 0.19 -0.04 1.89 2.27 2dakA19 ILE 16 HG12 -0.04 -0.03 -0.05 -0.04 1.49 1.34 2dakA19 ILE 16 HG13 0.04 0.02 -0.01 -0.04 1.21 1.23 2dakA19 ILE 16 HG23 0.08 -0.02 -0.14 -0.04 0.93 0.81 2dakA19 ILE 16 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 2dakA19 VAL 17 H 0.11 0.71 0.13 -0.55 8.24 8.64 2dakA19 VAL 17 HA 0.14 0.11 0.34 -0.75 4.13 3.97 2dakA19 VAL 17 HB 0.06 0.06 0.14 -0.04 2.12 2.33 2dakA19 VAL 17 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 2dakA19 VAL 17 HG23 0.07 -0.06 -0.05 -0.04 0.95 0.87 2dakA19 SER 18 H 0.08 1.08 -0.18 -0.55 8.46 8.89 2dakA19 SER 18 HA 0.03 -0.06 0.31 -0.75 4.49 4.02 2dakA19 SER 18 HB2 0.06 0.24 0.12 -0.04 3.95 4.33 2dakA19 SER 18 HB3 0.03 -0.09 0.01 -0.04 3.93 3.84 2dakA19 MET 19 H 0.12 0.55 -0.15 -0.55 8.47 8.44 2dakA19 MET 19 HA -0.01 -0.04 0.42 -0.75 4.52 4.13 2dakA19 MET 19 HB2 -0.02 -0.02 0.09 -0.04 2.15 2.15 2dakA19 MET 19 HB3 -0.03 -0.10 0.10 -0.04 2.03 1.96 2dakA19 MET 19 HG2 0.14 -0.03 0.14 -0.04 2.63 2.83 2dakA19 MET 19 HG3 0.32 0.05 0.29 -0.04 2.56 3.17 2dakA19 MET 19 HE3 0.24 -0.03 -0.10 -0.04 2.10 2.16 2dakA19 GLY 20 H -0.02 0.47 -0.26 -0.55 8.43 8.07 2dakA19 GLY 20 HA2 -0.06 0.02 0.30 -0.51 4.01 3.76 2dakA19 GLY 20 HA3 -0.17 0.10 0.88 -0.51 4.01 4.30 2dakA19 PHE 21 H 0.07 0.17 0.05 -0.55 8.34 8.07 2dakA19 PHE 21 HA 0.02 0.16 0.59 -0.75 4.62 4.64 2dakA19 PHE 21 HB2 0.05 -0.04 -0.32 -0.04 3.15 2.80 2dakA19 PHE 21 HB3 0.06 -0.06 -0.04 -0.04 3.06 2.98 2dakA19 PHE 21 HD2 0.06 0.08 -0.00 -0.04 7.28 7.38 2dakA19 PHE 21 HE2 0.05 0.01 -0.06 -0.04 7.38 7.34 2dakA19 PHE 21 HZ 0.24 0.00 -0.04 -0.04 7.32 7.48 2dakA19 SER 22 H 0.23 0.16 0.15 -0.55 8.46 8.46 2dakA19 SER 22 HA 0.08 0.19 0.57 -0.75 4.49 4.58 2dakA19 SER 22 HB2 0.10 -0.18 0.17 -0.04 3.95 3.99 2dakA19 SER 22 HB3 0.07 -0.01 0.16 -0.04 3.93 4.10 2dakA19 ARG 23 H 0.06 0.23 0.20 -0.55 8.46 8.40 2dakA19 ARG 23 HA 0.05 0.10 0.37 -0.75 4.34 4.11 2dakA19 ARG 23 HB2 0.03 0.02 0.03 -0.04 1.90 1.93 2dakA19 ARG 23 HB3 0.03 0.08 0.12 -0.04 1.80 1.99 2dakA19 ARG 23 HG2 0.03 0.05 0.13 -0.04 1.67 1.84 2dakA19 ARG 23 HG3 0.03 -0.16 0.09 -0.04 1.67 1.60 2dakA19 ARG 23 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2dakA19 ARG 23 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 2dakA19 ASP 24 H 0.05 0.08 -0.19 -0.55 8.40 7.79 2dakA19 ASP 24 HA 0.02 0.10 0.44 -0.75 4.63 4.43 2dakA19 ASP 24 HB2 0.03 -0.04 0.12 -0.04 2.71 2.79 2dakA19 ASP 24 HB3 0.04 0.15 -0.03 -0.04 2.70 2.82 2dakA19 GLN 25 H 0.07 0.02 -0.25 -0.55 8.47 7.76 2dakA19 GLN 25 HA 0.12 0.11 0.35 -0.75 4.36 4.18 2dakA19 GLN 25 HB2 0.12 0.00 0.19 -0.04 2.15 2.42 2dakA19 GLN 25 HB3 0.12 0.03 -0.03 -0.04 2.02 2.11 2dakA19 GLN 25 HG2 0.12 -0.00 0.07 -0.04 2.40 2.54 2dakA19 GLN 25 HG3 0.13 -0.05 0.13 -0.04 2.39 2.55 2dakA19 GLN 25 HE21 0.18 -0.11 0.01 -0.04 6.97 7.01 2dakA19 GLN 25 HE22 0.16 0.15 0.07 -0.04 7.69 8.02 2dakA19 ALA 26 H 0.06 0.57 -0.12 -0.55 8.40 8.36 2dakA19 ALA 26 HA -0.02 -0.00 0.25 -0.75 4.34 3.81 2dakA19 ALA 26 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2dakA19 LEU 27 H -0.00 0.43 -0.26 -0.55 8.37 8.00 2dakA19 LEU 27 HA -0.04 -0.05 0.34 -0.75 4.35 3.84 2dakA19 LEU 27 HB2 -0.02 0.14 0.22 -0.04 1.64 1.94 2dakA19 LEU 27 HB3 -0.04 -0.00 0.02 -0.04 1.64 1.58 2dakA19 LEU 27 HG -0.01 -0.04 0.07 -0.04 1.64 1.62 2dakA19 LEU 27 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2dakA19 LEU 27 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2dakA19 LYS 28 H -0.06 0.69 -0.02 -0.55 8.42 8.47 2dakA19 LYS 28 HA -0.18 -0.04 0.34 -0.75 4.32 3.68 2dakA19 LYS 28 HB2 -0.04 0.22 0.17 -0.04 1.87 2.18 2dakA19 LYS 28 HB3 -0.21 0.01 0.01 -0.04 1.79 1.55 2dakA19 LYS 28 HG2 -0.15 -0.05 0.03 -0.04 1.46 1.26 2dakA19 LYS 28 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 2dakA19 LYS 28 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 2dakA19 LYS 28 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 2dakA19 LYS 28 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2dakA19 LYS 28 HE3 -0.15 -0.02 -0.04 -0.04 2.99 2.75 2dakA19 ALA 29 H -0.14 1.03 -0.04 -0.55 8.40 8.70 2dakA19 ALA 29 HA -0.83 -0.01 0.31 -0.75 4.34 3.05 2dakA19 ALA 29 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 2dakA19 LEU 30 H -0.13 0.85 -0.06 -0.55 8.37 8.49 2dakA19 LEU 30 HA -0.11 -0.18 0.38 -0.75 4.35 3.68 2dakA19 LEU 30 HB2 -0.08 0.28 0.23 -0.04 1.64 2.03 2dakA19 LEU 30 HB3 -0.07 -0.08 0.03 -0.04 1.64 1.47 2dakA19 LEU 30 HG -0.05 0.07 -0.05 -0.04 1.64 1.57 2dakA19 LEU 30 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 2dakA19 LEU 30 HD23 -0.04 -0.07 -0.25 -0.04 0.89 0.49 2dakA19 ARG 31 H -0.15 0.65 0.09 -0.55 8.46 8.50 2dakA19 ARG 31 HA -0.11 -0.07 0.29 -0.75 4.34 3.69 2dakA19 ARG 31 HB2 -0.12 0.02 0.09 -0.04 1.90 1.84 2dakA19 ARG 31 HB3 -0.18 0.08 0.01 -0.04 1.80 1.66 2dakA19 ARG 31 HG2 -0.10 -0.01 0.07 -0.04 1.67 1.60 2dakA19 ARG 31 HG3 -0.08 -0.04 0.03 -0.04 1.67 1.54 2dakA19 ARG 31 HD2 -0.09 -0.01 -0.03 -0.04 3.22 3.05 2dakA19 ARG 31 HD3 -0.09 0.00 -0.04 -0.04 3.22 3.06 2dakA19 ALA 32 H -0.40 0.79 -0.47 -0.55 8.40 7.77 2dakA19 ALA 32 HA -0.33 -0.01 0.51 -0.75 4.34 3.75 2dakA19 ALA 32 HB3 -1.12 -0.01 0.04 -0.04 1.41 0.27 2dakA19 THR 33 H -0.28 0.80 0.21 -0.55 8.28 8.46 2dakA19 THR 33 HA -0.09 0.12 0.65 -0.75 4.39 4.31 2dakA19 THR 33 HB -0.03 -0.11 0.12 -0.04 4.32 4.25 2dakA19 THR 33 HG23 -0.10 -0.02 -0.19 -0.04 1.22 0.87 2dakA19 ASN 34 H -0.12 0.40 -0.87 -0.55 8.53 7.40 2dakA19 ASN 34 HA -0.07 0.08 0.23 -0.75 4.76 4.25 2dakA19 ASN 34 HB2 -0.04 0.01 -0.30 -0.04 2.88 2.51 2dakA19 ASN 34 HB3 -0.04 -0.04 0.18 -0.04 2.79 2.85 2dakA19 ASN 34 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.96 2dakA19 ASN 34 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 2dakA19 ASN 35 H -0.10 0.86 -0.54 -0.55 8.53 8.21 2dakA19 ASN 35 HA -0.07 -0.18 0.12 -0.75 4.76 3.88 2dakA19 ASN 35 HB2 -0.04 0.26 0.35 -0.04 2.88 3.41 2dakA19 ASN 35 HB3 -0.04 -0.13 0.10 -0.04 2.79 2.69 2dakA19 ASN 35 HD21 -0.04 0.17 -0.25 -0.04 7.03 6.87 2dakA19 ASN 35 HD22 -0.04 -0.02 -0.21 -0.04 7.74 7.43 2dakA19 SER 36 H -0.06 0.14 0.01 -0.55 8.46 8.00 2dakA19 SER 36 HA -0.02 0.15 0.91 -0.75 4.49 4.77 2dakA19 SER 36 HB2 -0.02 0.24 -0.08 -0.04 3.95 4.05 2dakA19 SER 36 HB3 -0.03 0.08 0.15 -0.04 3.93 4.09 2dakA19 LEU 37 H -0.02 0.23 0.09 -0.55 8.37 8.13 2dakA19 LEU 37 HA -0.02 0.11 0.41 -0.75 4.35 4.10 2dakA19 LEU 37 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 2dakA19 LEU 37 HB3 -0.01 0.00 0.19 -0.04 1.64 1.78 2dakA19 LEU 37 HG -0.00 0.05 -0.28 -0.04 1.64 1.36 2dakA19 LEU 37 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 2dakA19 LEU 37 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 2dakA19 GLU 38 H -0.01 0.14 0.04 -0.55 8.60 8.22 2dakA19 GLU 38 HA -0.02 0.09 0.30 -0.75 4.29 3.91 2dakA19 GLU 38 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 2dakA19 GLU 38 HB3 -0.01 0.09 -0.07 -0.04 1.99 1.95 2dakA19 GLU 38 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 2dakA19 GLU 38 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 2dakA19 ARG 39 H -0.00 0.02 -0.48 -0.55 8.46 7.44 2dakA19 ARG 39 HA 0.03 0.08 0.40 -0.75 4.34 4.10 2dakA19 ARG 39 HB2 -0.00 0.06 0.08 -0.04 1.90 1.99 2dakA19 ARG 39 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 2dakA19 ARG 39 HG2 0.01 -0.09 -0.04 -0.04 1.67 1.50 2dakA19 ARG 39 HG3 0.00 0.07 -0.00 -0.04 1.67 1.70 2dakA19 ARG 39 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 2dakA19 ARG 39 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2dakA19 ALA 40 H -0.00 0.80 0.01 -0.55 8.40 8.66 2dakA19 ALA 40 HA 0.06 0.00 0.30 -0.75 4.34 3.95 2dakA19 ALA 40 HB3 -0.03 -0.03 0.07 -0.04 1.41 1.38 2dakA19 VAL 41 H -0.01 0.68 -0.14 -0.55 8.24 8.22 2dakA19 VAL 41 HA -0.09 -0.01 0.33 -0.75 4.13 3.61 2dakA19 VAL 41 HB -0.06 0.17 0.06 -0.04 2.12 2.25 2dakA19 VAL 41 HG13 -0.13 -0.00 -0.09 -0.04 0.97 0.71 2dakA19 VAL 41 HG23 0.00 -0.00 -0.05 -0.04 0.95 0.86 2dakA19 ASP 42 H 0.02 0.34 -0.42 -0.55 8.40 7.79 2dakA19 ASP 42 HA -0.05 0.01 0.47 -0.75 4.63 4.30 2dakA19 ASP 42 HB2 -0.01 0.03 0.17 -0.04 2.71 2.86 2dakA19 ASP 42 HB3 0.08 0.08 0.21 -0.04 2.70 3.03 2dakA19 TRP 43 H 0.25 0.92 0.15 -0.55 7.97 8.75 2dakA19 TRP 43 HA 0.06 -0.00 0.35 -0.75 4.62 4.28 2dakA19 TRP 43 HB2 0.01 -0.02 0.02 -0.04 3.23 3.19 2dakA19 TRP 43 HB3 -0.00 0.03 0.07 -0.04 3.23 3.28 2dakA19 TRP 43 HD1 0.05 -0.01 -0.03 -0.04 7.22 7.19 2dakA19 TRP 43 HE1 0.05 0.00 -0.02 -0.04 10.20 10.19 2dakA19 TRP 43 HE3 -0.01 0.05 -0.35 -0.04 7.59 7.24 2dakA19 TRP 43 HZ2 -0.42 -0.01 -0.03 -0.04 7.44 6.94 2dakA19 TRP 43 HZ3 -0.07 0.00 -0.05 -0.04 7.13 6.97 2dakA19 TRP 43 HH2 -0.33 -0.00 -0.05 -0.04 7.19 6.77 2dakA19 ILE 44 H 0.21 0.59 -0.52 -0.55 8.25 7.98 2dakA19 ILE 44 HA 0.14 0.05 0.37 -0.75 4.18 4.00 2dakA19 ILE 44 HB -0.05 0.09 0.14 -0.04 1.89 2.03 2dakA19 ILE 44 HG12 0.03 -0.05 -0.15 -0.04 1.49 1.28 2dakA19 ILE 44 HG13 0.16 0.08 -0.13 -0.04 1.21 1.28 2dakA19 ILE 44 HG23 -0.44 -0.02 -0.18 -0.04 0.93 0.25 2dakA19 ILE 44 HD13 -0.41 -0.05 -0.20 -0.04 0.88 0.17 2dakA19 PHE 45 H 0.41 0.69 0.09 -0.55 8.34 8.98 2dakA19 PHE 45 HA 0.06 -0.03 0.30 -0.75 4.62 4.19 2dakA19 PHE 45 HB2 0.01 0.13 0.24 -0.04 3.15 3.49 2dakA19 PHE 45 HB3 0.01 -0.05 -0.01 -0.04 3.06 2.96 2dakA19 PHE 45 HD2 0.04 0.05 0.09 -0.04 7.28 7.42 2dakA19 PHE 45 HE2 0.21 -0.03 0.00 -0.04 7.38 7.52 2dakA19 PHE 45 HZ 0.12 -0.02 -0.00 -0.04 7.32 7.38 2dakA19 SER 46 H 0.02 0.30 -0.88 -0.55 8.46 7.36 2dakA19 SER 46 HA -0.08 0.05 0.61 -0.75 4.49 4.31 2dakA19 SER 46 HB2 -0.08 -0.03 0.02 -0.04 3.95 3.81 2dakA19 SER 46 HB3 -0.25 0.09 0.09 -0.04 3.93 3.82 2dakA19 HIS 47 H -0.31 0.65 0.04 -0.55 8.41 8.23 2dakA19 HIS 47 HA -0.34 0.05 0.68 -0.75 4.63 4.27 2dakA19 HIS 47 HB2 -1.54 0.30 0.23 -0.04 3.26 2.22 2dakA19 HIS 47 HB3 -0.62 -0.08 0.20 -0.04 3.20 2.67 2dakA19 HIS 47 HD2 -1.69 0.01 -0.00 -0.04 6.97 5.24 2dakA19 HIS 47 HE1 -0.07 -0.03 -0.02 -0.04 7.75 7.59 2dakA19 ILE 48 H -0.11 0.32 -0.84 -0.55 8.25 7.07 2dakA19 ILE 48 HA 0.02 0.07 0.45 -0.75 4.18 3.96 2dakA19 ILE 48 HB -0.06 0.25 -0.05 -0.04 1.89 1.98 2dakA19 ILE 48 HG12 -0.10 -0.03 -0.02 -0.04 1.49 1.30 2dakA19 ILE 48 HG13 0.01 -0.06 0.04 -0.04 1.21 1.16 2dakA19 ILE 48 HG23 -0.06 -0.03 -0.14 -0.04 0.93 0.66 2dakA19 ILE 48 HD13 0.10 0.01 -0.30 -0.04 0.88 0.65 2dakA19 ASP 49 H -0.08 0.18 -0.24 -0.55 8.40 7.71 2dakA19 ASP 49 HA -0.02 0.14 0.67 -0.75 4.63 4.67 2dakA19 ASP 49 HB2 -0.06 0.02 0.09 -0.04 2.71 2.72 2dakA19 ASP 49 HB3 -0.06 0.01 0.22 -0.04 2.70 2.83 2dakA19 ASP 50 H 0.02 0.45 -0.51 -0.55 8.40 7.81 2dakA19 ASP 50 HA 0.04 0.01 0.55 -0.75 4.63 4.47 2dakA19 ASP 50 HB2 0.08 0.23 -0.11 -0.04 2.71 2.87 2dakA19 ASP 50 HB3 0.08 -0.04 -0.06 -0.04 2.70 2.64 2dakA19 LEU 51 H 0.03 0.08 0.05 -0.55 8.37 7.98 2dakA19 LEU 51 HA 0.04 0.15 0.57 -0.75 4.35 4.36 2dakA19 LEU 51 HB2 0.02 -0.09 0.16 -0.04 1.64 1.69 2dakA19 LEU 51 HB3 0.02 0.02 -0.03 -0.04 1.64 1.62 2dakA19 LEU 51 HG 0.02 0.06 -0.01 -0.04 1.64 1.67 2dakA19 LEU 51 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2dakA19 LEU 51 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2dakA19 ASP 52 H 0.03 0.02 0.05 -0.55 8.40 7.96 2dakA19 ASP 52 HA 0.03 -0.02 0.37 -0.75 4.63 4.25 2dakA19 ASP 52 HB2 0.05 0.13 -0.41 -0.04 2.71 2.44 2dakA19 ASP 52 HB3 0.04 -0.00 0.06 -0.04 2.70 2.75 2dakA19 ALA 53 H 0.02 0.24 0.10 -0.55 8.40 8.21 2dakA19 ALA 53 HA 0.02 0.05 0.42 -0.75 4.34 4.08 2dakA19 ALA 53 HB3 0.02 0.07 -0.20 -0.04 1.41 1.26 2dakA19 GLU 54 H 0.01 0.19 0.01 -0.55 8.60 8.27 2dakA19 GLU 54 HA 0.01 0.21 0.94 -0.75 4.29 4.69 2dakA19 GLU 54 HB2 0.01 -0.04 -0.00 -0.04 2.09 2.02 2dakA19 GLU 54 HB3 0.01 0.02 0.18 -0.04 1.99 2.15 2dakA19 GLU 54 HG2 0.01 0.10 0.08 -0.04 2.34 2.49 2dakA19 GLU 54 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.27 2dakA19 ALA 55 H 0.01 0.37 0.05 -0.55 8.40 8.28 2dakA19 ALA 55 HA 0.01 0.09 0.44 -0.75 4.34 4.12 2dakA19 ALA 55 HB3 0.01 0.02 -0.14 -0.04 1.41 1.26 2dakA19 ALA 56 H 0.01 0.19 0.00 -0.55 8.40 8.05 2dakA19 ALA 56 HA 0.01 0.23 0.89 -0.75 4.34 4.71 2dakA19 ALA 56 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2dakA19 MET 57 H 0.01 0.18 -0.07 -0.55 8.47 8.03 2dakA19 MET 57 HA 0.00 0.17 0.87 -0.75 4.52 4.80 2dakA19 MET 57 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.04 2dakA19 MET 57 HB3 0.01 0.01 -0.02 -0.04 2.03 1.99 2dakA19 MET 57 HG2 0.00 0.18 -0.19 -0.04 2.63 2.59 2dakA19 MET 57 HG3 0.00 -0.03 0.08 -0.04 2.56 2.57 2dakA19 MET 57 HE3 0.01 0.03 -0.03 -0.04 2.10 2.06 2dakA19 SER 58 H 0.00 0.14 0.16 -0.55 8.46 8.22 2dakA19 SER 58 HA 0.00 0.14 0.80 -0.75 4.49 4.68 2dakA19 SER 58 HB2 0.00 -0.04 0.14 -0.04 3.95 4.01 2dakA19 SER 58 HB3 0.00 0.09 -0.04 -0.04 3.93 3.93 2dakA19 GLY 59 H -0.00 0.13 0.15 -0.55 8.43 8.16 2dakA19 GLY 59 HA2 0.00 0.17 0.68 -0.51 4.01 4.35 2dakA19 GLY 59 HA3 -0.00 0.05 0.25 -0.51 4.01 3.79 2dakA19 PRO 60 HA -0.00 0.06 0.52 -0.51 4.44 4.51 2dakA19 PRO 60 HB2 -0.00 0.02 0.09 -0.04 2.28 2.34 2dakA19 PRO 60 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2dakA19 PRO 60 HG2 -0.00 0.04 0.14 -0.04 2.03 2.16 2dakA19 PRO 60 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2dakA19 PRO 60 HD2 -0.00 0.10 0.16 -0.04 3.68 3.90 2dakA19 PRO 60 HD3 0.00 0.15 0.22 -0.04 3.65 3.98 2dakA19 SER 61 H -0.00 0.28 0.17 -0.55 8.46 8.36 2dakA19 SER 61 HA -0.00 0.17 0.92 -0.75 4.49 4.82 2dakA19 SER 61 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 2dakA19 SER 61 HB3 -0.01 0.03 -0.17 -0.04 3.93 3.74 2dakA19 SER 62 H -0.00 0.28 -0.01 -0.55 8.46 8.18 2dakA19 SER 62 HA -0.00 0.11 0.69 -0.75 4.49 4.54 2dakA19 SER 62 HB2 -0.00 -0.05 -0.10 -0.04 3.95 3.76 2dakA19 SER 62 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.88 2dakA19 GLY 63 H -0.00 0.16 0.01 -0.55 8.43 8.05 2dakA19 GLY 63 HA2 -0.00 0.15 0.30 -0.51 4.01 3.94 2dakA19 GLY 63 HA3 -0.00 0.06 0.19 -0.51 4.01 3.74