============================================================================= 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. TYR 12 0.840 -5.326 -14.270 46.991 -99.200 -91.000 TYR 13 0.840 -3.063 -6.447 42.320 -99.200 -91.000 HIS 25 0.900 -11.257 -23.415 42.430 -99.200 -91.000 TYR 32 0.840 -8.196 -18.001 55.246 -99.200 -91.000 TYR 51 0.840 -17.629 -18.256 42.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x48A1 MET 1 HA 0.00 -0.02 0.13 -0.75 4.52 3.87 2x48A1 MET 1 HB2 0.00 0.03 -0.03 -0.04 2.15 2.12 2x48A1 MET 1 HB3 0.00 -0.03 0.01 -0.04 2.03 1.97 2x48A1 MET 1 HG2 0.00 -0.05 -0.08 -0.04 2.63 2.47 2x48A1 MET 1 HG3 0.00 0.03 -0.23 -0.04 2.56 2.32 2x48A1 MET 1 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 2x48A1 LYS 2 H 0.01 0.06 0.10 -0.55 8.42 8.04 2x48A1 LYS 2 HA 0.02 0.23 0.77 -0.75 4.32 4.58 2x48A1 LYS 2 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 2x48A1 LYS 2 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 2x48A1 LYS 2 HG2 0.04 -0.03 -0.12 -0.04 1.46 1.31 2x48A1 LYS 2 HG3 0.06 0.04 0.05 -0.04 1.46 1.56 2x48A1 LYS 2 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 2x48A1 LYS 2 HD3 0.04 -0.00 0.01 -0.04 1.68 1.68 2x48A1 LYS 2 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2x48A1 LYS 2 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 2x48A1 LYS 3 H 0.02 0.37 0.31 -0.55 8.42 8.57 2x48A1 LYS 3 HA -0.02 0.03 0.74 -0.75 4.32 4.31 2x48A1 LYS 3 HB2 -0.01 0.07 -0.36 -0.04 1.87 1.53 2x48A1 LYS 3 HB3 -0.00 0.16 -0.18 -0.04 1.79 1.72 2x48A1 LYS 3 HG2 -0.02 -0.08 -0.32 -0.04 1.46 1.00 2x48A1 LYS 3 HG3 -0.02 -0.00 -0.11 -0.04 1.46 1.29 2x48A1 LYS 3 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 2x48A1 LYS 3 HD3 -0.00 -0.01 -0.11 -0.04 1.68 1.51 2x48A1 LYS 3 HE2 -0.01 -0.08 -0.08 -0.04 2.99 2.78 2x48A1 LYS 3 HE3 -0.01 -0.00 -0.11 -0.04 2.99 2.83 2x48A1 GLU 4 H -0.07 0.21 0.17 -0.55 8.60 8.36 2x48A1 GLU 4 HA -0.16 0.26 1.11 -0.75 4.29 4.75 2x48A1 GLU 4 HB2 -0.30 -0.04 -0.07 -0.04 2.09 1.64 2x48A1 GLU 4 HB3 -0.17 -0.00 0.10 -0.04 1.99 1.87 2x48A1 GLU 4 HG2 -0.27 0.04 -0.36 -0.04 2.34 1.71 2x48A1 GLU 4 HG3 -0.83 -0.02 -0.22 -0.04 2.34 1.23 2x48A1 ILE 5 H -0.02 0.67 0.31 -0.55 8.25 8.67 2x48A1 ILE 5 HA -0.01 0.18 0.80 -0.75 4.18 4.38 2x48A1 ILE 5 HB 0.10 -0.10 0.15 -0.04 1.89 1.99 2x48A1 ILE 5 HG12 -0.01 0.08 -0.17 -0.04 1.49 1.35 2x48A1 ILE 5 HG13 0.00 -0.02 -0.09 -0.04 1.21 1.06 2x48A1 ILE 5 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.72 2x48A1 ILE 5 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.77 2x48A1 GLN 6 H -0.01 0.23 0.19 -0.55 8.47 8.33 2x48A1 GLN 6 HA -0.00 0.26 1.00 -0.75 4.36 4.86 2x48A1 GLN 6 HB2 -0.04 -0.01 -0.05 -0.04 2.15 2.01 2x48A1 GLN 6 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.08 2x48A1 GLN 6 HG2 -0.01 -0.08 -0.09 -0.04 2.40 2.18 2x48A1 GLN 6 HG3 -0.00 0.11 -0.36 -0.04 2.39 2.10 2x48A1 GLN 6 HE21 -0.02 -0.08 -0.10 -0.04 6.97 6.73 2x48A1 GLN 6 HE22 -0.02 0.20 -0.21 -0.04 7.69 7.62 2x48A1 VAL 7 H 0.05 0.63 0.20 -0.55 8.24 8.58 2x48A1 VAL 7 HA 0.00 0.10 0.81 -0.75 4.13 4.29 2x48A1 VAL 7 HB 0.16 -0.00 0.09 -0.04 2.12 2.33 2x48A1 VAL 7 HG13 -0.12 -0.02 -0.14 -0.04 0.97 0.65 2x48A1 VAL 7 HG23 -0.13 -0.00 -0.17 -0.04 0.95 0.61 2x48A1 GLN 8 H 0.04 0.14 0.06 -0.55 8.47 8.16 2x48A1 GLN 8 HA 0.04 0.04 0.33 -0.75 4.36 4.02 2x48A1 GLN 8 HB2 0.09 0.11 -0.03 -0.04 2.15 2.29 2x48A1 GLN 8 HB3 0.06 -0.04 0.22 -0.04 2.02 2.22 2x48A1 GLN 8 HG2 0.15 -0.04 -0.01 -0.04 2.40 2.46 2x48A1 GLN 8 HG3 0.16 0.05 -0.02 -0.04 2.39 2.54 2x48A1 GLN 8 HE21 0.05 0.00 0.02 -0.04 6.97 6.99 2x48A1 GLN 8 HE22 0.08 0.02 0.01 -0.04 7.69 7.76 2x48A1 GLY 9 H 0.03 0.10 0.22 -0.55 8.43 8.23 2x48A1 GLY 9 HA2 -0.00 0.11 0.44 -0.51 4.01 4.05 2x48A1 GLY 9 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 2x48A1 VAL 10 H -0.02 0.51 -0.12 -0.55 8.24 8.06 2x48A1 VAL 10 HA -0.14 0.13 0.77 -0.75 4.13 4.13 2x48A1 VAL 10 HB -0.17 0.03 0.06 -0.04 2.12 2.00 2x48A1 VAL 10 HG13 -0.62 -0.00 -0.10 -0.04 0.97 0.21 2x48A1 VAL 10 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 2x48A1 ARG 11 H -0.20 0.20 0.15 -0.55 8.46 8.07 2x48A1 ARG 11 HA -0.12 0.38 0.95 -0.75 4.34 4.80 2x48A1 ARG 11 HB2 -0.07 -0.04 0.06 -0.04 1.90 1.81 2x48A1 ARG 11 HB3 -0.18 -0.01 -0.14 -0.04 1.80 1.43 2x48A1 ARG 11 HG2 -0.07 0.05 -0.20 -0.04 1.67 1.41 2x48A1 ARG 11 HG3 -0.07 -0.02 -0.40 -0.04 1.67 1.15 2x48A1 ARG 11 HD2 -0.07 -0.03 -0.09 -0.04 3.22 2.98 2x48A1 ARG 11 HD3 -0.07 -0.00 -0.13 -0.04 3.22 2.98 2x48A1 TYR 12 H 0.11 0.66 0.26 -0.55 8.29 8.77 2x48A1 TYR 12 HA 0.09 0.11 0.81 -0.75 4.56 4.82 2x48A1 TYR 12 HB2 -0.02 -0.02 0.13 -0.04 3.06 3.10 2x48A1 TYR 12 HB3 0.01 0.02 -0.02 -0.04 2.98 2.96 2x48A1 TYR 12 HD2 -0.01 0.08 -0.03 -0.04 7.15 7.15 2x48A1 TYR 12 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 2x48A1 TYR 13 H 0.38 0.18 0.17 -0.55 8.29 8.46 2x48A1 TYR 13 HA 0.03 0.15 0.80 -0.75 4.56 4.78 2x48A1 TYR 13 HB2 0.01 -0.03 0.18 -0.04 3.06 3.18 2x48A1 TYR 13 HB3 0.01 0.02 -0.01 -0.04 2.98 2.96 2x48A1 TYR 13 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 2x48A1 TYR 13 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 2x48A1 VAL 14 H 0.05 0.87 0.44 -0.55 8.24 9.04 2x48A1 VAL 14 HA 0.04 -0.01 0.77 -0.75 4.13 4.18 2x48A1 VAL 14 HB 0.01 0.18 0.15 -0.04 2.12 2.41 2x48A1 VAL 14 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.79 2x48A1 VAL 14 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.70 2x48A1 GLU 15 H 0.02 -0.03 0.24 -0.55 8.60 8.29 2x48A1 GLU 15 HA 0.02 0.28 0.79 -0.75 4.29 4.63 2x48A1 GLU 15 HB2 0.04 -0.01 -0.09 -0.04 2.09 1.99 2x48A1 GLU 15 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 2x48A1 GLU 15 HG2 0.02 0.01 0.06 -0.04 2.34 2.38 2x48A1 GLU 15 HG3 0.03 0.04 0.01 -0.04 2.34 2.39 2x48A1 SER 16 H -0.01 0.14 0.23 -0.55 8.46 8.28 2x48A1 SER 16 HA -0.01 0.25 0.64 -0.75 4.49 4.62 2x48A1 SER 16 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.02 2x48A1 SER 16 HB3 -0.01 0.22 -0.28 -0.04 3.93 3.82 2x48A1 GLU 17 H -0.02 0.24 0.18 -0.55 8.60 8.45 2x48A1 GLU 17 HA -0.06 0.15 0.52 -0.75 4.29 4.14 2x48A1 GLU 17 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 2x48A1 GLU 17 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 2x48A1 GLU 17 HG2 -0.10 -0.03 -0.03 -0.04 2.34 2.14 2x48A1 GLU 17 HG3 0.05 0.02 0.07 -0.04 2.34 2.43 2x48A1 ASP 18 H -0.06 0.12 -0.05 -0.55 8.40 7.86 2x48A1 ASP 18 HA -0.14 0.12 0.46 -0.75 4.63 4.32 2x48A1 ASP 18 HB2 -0.04 -0.03 0.06 -0.04 2.71 2.65 2x48A1 ASP 18 HB3 -0.05 0.07 -0.00 -0.04 2.70 2.68 2x48A1 ASP 19 H -0.07 0.09 -0.42 -0.55 8.40 7.46 2x48A1 ASP 19 HA -0.06 0.11 0.51 -0.75 4.63 4.44 2x48A1 ASP 19 HB2 -0.03 0.09 0.20 -0.04 2.71 2.93 2x48A1 ASP 19 HB3 -0.00 0.12 0.09 -0.04 2.70 2.87 2x48A1 LEU 20 H -0.14 0.24 -0.14 -0.55 8.37 7.79 2x48A1 LEU 20 HA -0.12 0.07 0.42 -0.75 4.35 3.95 2x48A1 LEU 20 HB2 -0.22 0.11 0.19 -0.04 1.64 1.68 2x48A1 LEU 20 HB3 -0.09 -0.03 -0.05 -0.04 1.64 1.43 2x48A1 LEU 20 HG -0.04 0.03 0.03 -0.04 1.64 1.62 2x48A1 LEU 20 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 2x48A1 LEU 20 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2x48A1 VAL 21 H -0.45 0.46 -0.13 -0.55 8.24 7.57 2x48A1 VAL 21 HA -0.72 0.01 0.40 -0.75 4.13 3.06 2x48A1 VAL 21 HB -0.35 0.11 0.17 -0.04 2.12 2.01 2x48A1 VAL 21 HG13 -0.48 0.02 -0.08 -0.04 0.97 0.38 2x48A1 VAL 21 HG23 -0.69 0.02 0.04 -0.04 0.95 0.27 2x48A1 SER 22 H -0.23 0.38 -0.22 -0.55 8.46 7.85 2x48A1 SER 22 HA -0.14 0.03 0.34 -0.75 4.49 3.96 2x48A1 SER 22 HB2 -0.08 0.09 0.20 -0.04 3.95 4.11 2x48A1 SER 22 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 2x48A1 VAL 23 H -0.18 0.54 -0.17 -0.55 8.24 7.88 2x48A1 VAL 23 HA -0.36 0.00 0.45 -0.75 4.13 3.46 2x48A1 VAL 23 HB -0.21 0.10 0.12 -0.04 2.12 2.09 2x48A1 VAL 23 HG13 -0.60 -0.01 -0.14 -0.04 0.97 0.17 2x48A1 VAL 23 HG23 -0.21 0.04 -0.01 -0.04 0.95 0.72 2x48A1 ALA 24 H -0.18 0.69 -0.11 -0.55 8.40 8.25 2x48A1 ALA 24 HA -0.04 -0.06 0.37 -0.75 4.34 3.85 2x48A1 ALA 24 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 2x48A1 HIS 25 H -0.14 0.65 -0.15 -0.55 8.41 8.23 2x48A1 HIS 25 HA 0.01 0.01 0.36 -0.75 4.63 4.26 2x48A1 HIS 25 HB2 -0.02 0.13 0.13 -0.04 3.26 3.46 2x48A1 HIS 25 HB3 -0.00 -0.05 -0.02 -0.04 3.20 3.08 2x48A1 HIS 25 HD2 0.02 -0.12 -0.11 -0.04 6.97 6.72 2x48A1 HIS 25 HE1 -0.01 -0.14 -0.01 -0.04 7.75 7.54 2x48A1 GLU 26 H 0.01 0.48 -0.16 -0.55 8.60 8.38 2x48A1 GLU 26 HA 0.07 0.02 0.47 -0.75 4.29 4.09 2x48A1 GLU 26 HB2 -0.10 0.10 0.18 -0.04 2.09 2.24 2x48A1 GLU 26 HB3 0.07 -0.05 -0.06 -0.04 1.99 1.91 2x48A1 GLU 26 HG2 0.09 -0.03 0.03 -0.04 2.34 2.39 2x48A1 GLU 26 HG3 0.08 0.06 0.02 -0.04 2.34 2.46 2x48A1 LEU 27 H -0.05 0.66 -0.10 -0.55 8.37 8.33 2x48A1 LEU 27 HA 0.12 0.01 0.34 -0.75 4.35 4.07 2x48A1 LEU 27 HB2 -0.05 0.10 0.09 -0.04 1.64 1.74 2x48A1 LEU 27 HB3 -0.11 -0.10 -0.02 -0.04 1.64 1.37 2x48A1 LEU 27 HG -0.29 0.19 0.02 -0.04 1.64 1.52 2x48A1 LEU 27 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.51 2x48A1 LEU 27 HD23 -0.27 -0.02 -0.07 -0.04 0.89 0.49 2x48A1 ALA 28 H 0.07 0.59 -0.14 -0.55 8.40 8.38 2x48A1 ALA 28 HA 0.10 0.11 0.46 -0.75 4.34 4.25 2x48A1 ALA 28 HB3 0.07 0.03 0.08 -0.04 1.41 1.55 2x48A1 LYS 29 H 0.07 0.51 -0.12 -0.55 8.42 8.32 2x48A1 LYS 29 HA 0.03 0.03 0.44 -0.75 4.32 4.07 2x48A1 LYS 29 HB2 0.06 0.12 0.17 -0.04 1.87 2.18 2x48A1 LYS 29 HB3 0.04 -0.06 0.05 -0.04 1.79 1.77 2x48A1 LYS 29 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 2x48A1 LYS 29 HG3 0.03 0.17 0.11 -0.04 1.46 1.73 2x48A1 LYS 29 HD2 0.04 -0.00 -0.02 -0.04 1.69 1.66 2x48A1 LYS 29 HD3 0.02 -0.05 0.01 -0.04 1.68 1.63 2x48A1 LYS 29 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2x48A1 LYS 29 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2x48A1 MET 30 H 0.12 0.35 -0.42 -0.55 8.47 7.97 2x48A1 MET 30 HA 0.06 0.00 0.57 -0.75 4.52 4.39 2x48A1 MET 30 HB2 0.34 0.08 0.11 -0.04 2.15 2.63 2x48A1 MET 30 HB3 0.20 0.00 0.12 -0.04 2.03 2.31 2x48A1 MET 30 HG2 0.12 0.00 0.01 -0.04 2.63 2.72 2x48A1 MET 30 HG3 0.14 0.22 0.02 -0.04 2.56 2.91 2x48A1 MET 30 HE3 0.23 -0.02 -0.01 -0.04 2.10 2.27 2x48A1 GLY 31 H 0.06 0.54 -0.50 -0.55 8.43 7.98 2x48A1 GLY 31 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 2x48A1 GLY 31 HA3 -0.08 0.02 0.34 -0.51 4.01 3.78 2x48A1 TYR 32 H 0.18 0.50 0.01 -0.55 8.29 8.43 2x48A1 TYR 32 HA 0.01 0.04 0.62 -0.75 4.56 4.47 2x48A1 TYR 32 HB2 0.01 0.04 -0.13 -0.04 3.06 2.94 2x48A1 TYR 32 HB3 0.01 -0.08 -0.09 -0.04 2.98 2.77 2x48A1 TYR 32 HD2 0.02 0.06 -0.02 -0.04 7.15 7.16 2x48A1 TYR 32 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.79 2x48A1 THR 33 H 0.11 0.06 0.15 -0.55 8.28 8.05 2x48A1 THR 33 HA 0.04 0.23 0.55 -0.75 4.39 4.46 2x48A1 THR 33 HB 0.03 -0.08 0.17 -0.04 4.32 4.40 2x48A1 THR 33 HG23 0.02 0.07 0.07 -0.04 1.22 1.33 2x48A1 VAL 34 H 0.03 0.22 0.15 -0.55 8.24 8.09 2x48A1 VAL 34 HA 0.03 0.16 0.42 -0.75 4.13 3.98 2x48A1 VAL 34 HB 0.01 -0.04 0.12 -0.04 2.12 2.17 2x48A1 VAL 34 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 2x48A1 VAL 34 HG23 0.02 0.04 0.02 -0.04 0.95 1.00 2x48A1 GLN 35 H 0.02 0.12 -0.07 -0.55 8.47 7.99 2x48A1 GLN 35 HA 0.01 0.07 0.46 -0.75 4.36 4.14 2x48A1 GLN 35 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 2x48A1 GLN 35 HB3 0.02 -0.04 0.09 -0.04 2.02 2.05 2x48A1 GLN 35 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 2x48A1 GLN 35 HG3 0.02 0.03 -0.27 -0.04 2.39 2.13 2x48A1 GLN 35 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 2x48A1 GLN 35 HE22 0.01 0.03 -0.00 -0.04 7.69 7.68 2x48A1 GLN 36 H 0.05 0.04 -0.39 -0.55 8.47 7.62 2x48A1 GLN 36 HA 0.04 0.09 0.31 -0.75 4.36 4.04 2x48A1 GLN 36 HB2 0.15 -0.00 0.09 -0.04 2.15 2.35 2x48A1 GLN 36 HB3 0.18 0.08 -0.01 -0.04 2.02 2.22 2x48A1 GLN 36 HG2 0.10 0.07 0.02 -0.04 2.40 2.54 2x48A1 GLN 36 HG3 0.07 -0.09 -0.00 -0.04 2.39 2.32 2x48A1 GLN 36 HE21 0.03 0.07 0.04 -0.04 6.97 7.07 2x48A1 GLN 36 HE22 0.05 0.00 0.02 -0.04 7.69 7.72 2x48A1 ILE 37 H 0.04 0.44 -0.23 -0.55 8.25 7.95 2x48A1 ILE 37 HA -0.05 0.08 0.48 -0.75 4.18 3.94 2x48A1 ILE 37 HB 0.02 0.01 0.07 -0.04 1.89 1.95 2x48A1 ILE 37 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.32 2x48A1 ILE 37 HG13 0.08 0.07 -0.19 -0.04 1.21 1.12 2x48A1 ILE 37 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2x48A1 ILE 37 HD13 0.07 0.00 -0.18 -0.04 0.88 0.73 2x48A1 ALA 38 H -0.00 0.47 -0.25 -0.55 8.40 8.08 2x48A1 ALA 38 HA -0.01 -0.04 0.24 -0.75 4.34 3.77 2x48A1 ALA 38 HB3 -0.02 0.07 -0.07 -0.04 1.41 1.35 2x48A1 ASN 39 H -0.00 0.39 -0.13 -0.55 8.53 8.24 2x48A1 ASN 39 HA -0.01 0.07 0.54 -0.75 4.76 4.61 2x48A1 ASN 39 HB2 0.00 0.04 0.11 -0.04 2.88 2.98 2x48A1 ASN 39 HB3 -0.00 0.02 -0.03 -0.04 2.79 2.74 2x48A1 ASN 39 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.92 2x48A1 ASN 39 HD22 0.00 0.26 0.06 -0.04 7.74 8.02 2x48A1 ALA 40 H -0.03 0.34 -0.31 -0.55 8.40 7.85 2x48A1 ALA 40 HA -0.04 0.05 0.38 -0.75 4.34 3.98 2x48A1 ALA 40 HB3 -0.10 0.01 0.07 -0.04 1.41 1.34 2x48A1 LEU 41 H -0.02 0.29 -0.32 -0.55 8.37 7.76 2x48A1 LEU 41 HA -0.02 0.13 0.58 -0.75 4.35 4.29 2x48A1 LEU 41 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.56 2x48A1 LEU 41 HB3 0.02 -0.07 0.00 -0.04 1.64 1.55 2x48A1 LEU 41 HG -0.04 0.20 -0.02 -0.04 1.64 1.73 2x48A1 LEU 41 HD13 0.03 -0.05 -0.08 -0.04 0.93 0.79 2x48A1 LEU 41 HD23 -0.10 -0.01 -0.18 -0.04 0.89 0.56 2x48A1 GLY 42 H -0.01 0.33 -0.16 -0.55 8.43 8.04 2x48A1 GLY 42 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2x48A1 GLY 42 HA3 -0.00 0.06 0.45 -0.51 4.01 4.00 2x48A1 VAL 43 H -0.00 0.23 -0.01 -0.55 8.24 7.91 2x48A1 VAL 43 HA -0.01 0.19 0.80 -0.75 4.13 4.36 2x48A1 VAL 43 HB -0.06 -0.19 0.13 -0.04 2.12 1.96 2x48A1 VAL 43 HG13 0.07 0.05 -0.23 -0.04 0.97 0.81 2x48A1 VAL 43 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.75 2x48A1 SER 44 H -0.06 0.08 0.14 -0.55 8.46 8.07 2x48A1 SER 44 HA -0.03 0.25 0.69 -0.75 4.49 4.63 2x48A1 SER 44 HB2 -0.04 -0.03 0.17 -0.04 3.95 4.00 2x48A1 SER 44 HB3 -0.04 0.15 0.10 -0.04 3.93 4.11 2x48A1 GLU 45 H -0.04 0.22 0.15 -0.55 8.60 8.39 2x48A1 GLU 45 HA -0.04 0.15 0.45 -0.75 4.29 4.10 2x48A1 GLU 45 HB2 -0.03 0.01 0.09 -0.04 2.09 2.13 2x48A1 GLU 45 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.94 2x48A1 GLU 45 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.28 2x48A1 GLU 45 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 2x48A1 ARG 46 H -0.06 0.07 -0.15 -0.55 8.46 7.78 2x48A1 ARG 46 HA -0.06 0.13 0.45 -0.75 4.34 4.11 2x48A1 ARG 46 HB2 -0.06 -0.05 0.06 -0.04 1.90 1.81 2x48A1 ARG 46 HB3 -0.05 0.09 -0.03 -0.04 1.80 1.76 2x48A1 ARG 46 HG2 -0.03 0.07 0.01 -0.04 1.67 1.68 2x48A1 ARG 46 HG3 -0.03 -0.09 0.03 -0.04 1.67 1.53 2x48A1 ARG 46 HD2 -0.02 0.04 0.01 -0.04 3.22 3.20 2x48A1 ARG 46 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2x48A1 LYS 47 H -0.14 0.04 -0.21 -0.55 8.42 7.55 2x48A1 LYS 47 HA -0.31 0.09 0.42 -0.75 4.32 3.76 2x48A1 LYS 47 HB2 -0.24 0.04 0.11 -0.04 1.87 1.74 2x48A1 LYS 47 HB3 -0.64 0.07 -0.07 -0.04 1.79 1.11 2x48A1 LYS 47 HG2 -0.12 -0.06 0.04 -0.04 1.46 1.28 2x48A1 LYS 47 HG3 -0.10 0.00 0.06 -0.04 1.46 1.38 2x48A1 LYS 47 HD2 -0.10 0.03 -0.01 -0.04 1.69 1.58 2x48A1 LYS 47 HD3 -0.15 0.00 0.02 -0.04 1.68 1.51 2x48A1 LYS 47 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 2x48A1 LYS 47 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2x48A1 VAL 48 H -0.22 0.38 -0.27 -0.55 8.24 7.57 2x48A1 VAL 48 HA -0.21 0.05 0.33 -0.75 4.13 3.55 2x48A1 VAL 48 HB -0.06 0.06 0.09 -0.04 2.12 2.17 2x48A1 VAL 48 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 2x48A1 VAL 48 HG23 -0.04 0.06 -0.14 -0.04 0.95 0.79 2x48A1 ARG 49 H -0.09 0.47 -0.19 -0.55 8.46 8.10 2x48A1 ARG 49 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2x48A1 ARG 49 HB2 -0.04 0.07 0.16 -0.04 1.90 2.05 2x48A1 ARG 49 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.75 2x48A1 ARG 49 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 2x48A1 ARG 49 HG3 -0.03 0.24 0.05 -0.04 1.67 1.88 2x48A1 ARG 49 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.19 2x48A1 ARG 49 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.07 2x48A1 ARG 50 H -0.10 0.48 -0.14 -0.55 8.46 8.16 2x48A1 ARG 50 HA 0.01 0.02 0.40 -0.75 4.34 4.03 2x48A1 ARG 50 HB2 -0.16 0.18 0.15 -0.04 1.90 2.03 2x48A1 ARG 50 HB3 0.03 -0.04 -0.06 -0.04 1.80 1.70 2x48A1 ARG 50 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 2x48A1 ARG 50 HG3 -0.06 0.09 0.05 -0.04 1.67 1.71 2x48A1 ARG 50 HD2 -0.10 -0.09 -0.10 -0.04 3.22 2.89 2x48A1 ARG 50 HD3 -0.03 0.00 -0.02 -0.04 3.22 3.13 2x48A1 TYR 51 H -0.07 0.45 -0.24 -0.55 8.29 7.89 2x48A1 TYR 51 HA -0.01 -0.01 0.37 -0.75 4.56 4.15 2x48A1 TYR 51 HB2 -0.02 0.12 0.15 -0.04 3.06 3.27 2x48A1 TYR 51 HB3 -0.11 -0.03 0.02 -0.04 2.98 2.82 2x48A1 TYR 51 HD2 -0.05 -0.00 -0.13 -0.04 7.15 6.93 2x48A1 TYR 51 HE2 -0.04 -0.02 -0.12 -0.04 6.85 6.64 2x48A1 LEU 52 H 0.13 0.47 -0.19 -0.55 8.37 8.24 2x48A1 LEU 52 HA 0.28 0.06 0.33 -0.75 4.35 4.26 2x48A1 LEU 52 HB2 0.07 0.05 0.07 -0.04 1.64 1.79 2x48A1 LEU 52 HB3 0.08 -0.03 0.09 -0.04 1.64 1.73 2x48A1 LEU 52 HG 0.10 0.24 0.02 -0.04 1.64 1.97 2x48A1 LEU 52 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.85 2x48A1 LEU 52 HD23 0.18 -0.01 -0.18 -0.04 0.89 0.83 2x48A1 GLU 53 H 0.10 0.31 -0.51 -0.55 8.60 7.96 2x48A1 GLU 53 HA 0.04 0.12 0.74 -0.75 4.29 4.43 2x48A1 GLU 53 HB2 0.03 -0.08 0.16 -0.04 2.09 2.16 2x48A1 GLU 53 HB3 0.03 -0.01 0.05 -0.04 1.99 2.03 2x48A1 GLU 53 HG2 0.06 0.27 0.13 -0.04 2.34 2.75 2x48A1 GLU 53 HG3 0.05 -0.04 -0.10 -0.04 2.34 2.21 2x48A1 SER 54 H 0.18 0.33 -0.54 -0.55 8.46 7.89 2x48A1 SER 54 HA 0.07 0.17 0.65 -0.75 4.49 4.62 2x48A1 SER 54 HB2 0.25 0.15 0.10 -0.04 3.95 4.42 2x48A1 SER 54 HB3 0.12 -0.08 0.05 -0.04 3.93 3.97