============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 21 0.840 10.914 5.314 -6.122 -99.200 -91.000 PHE 23 1.000 16.428 3.129 5.480 -99.200 -91.000 PHE 47 1.000 3.759 9.242 0.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2do6A15 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2do6A15 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.61 2do6A15 SER 2 H 0.00 0.10 -0.01 -0.55 8.46 8.00 2do6A15 SER 2 HA 0.00 0.07 0.54 -0.75 4.49 4.34 2do6A15 SER 2 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2do6A15 SER 2 HB3 0.00 0.18 -0.14 -0.04 3.93 3.93 2do6A15 SER 3 H 0.00 0.12 0.05 -0.55 8.46 8.08 2do6A15 SER 3 HA 0.00 0.03 0.34 -0.75 4.49 4.11 2do6A15 SER 3 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2do6A15 SER 3 HB3 0.00 0.05 0.03 -0.04 3.93 3.98 2do6A15 GLY 4 H 0.00 0.02 -0.12 -0.55 8.43 7.78 2do6A15 GLY 4 HA2 0.00 -0.00 0.23 -0.51 4.01 3.73 2do6A15 GLY 4 HA3 0.00 0.18 0.88 -0.51 4.01 4.57 2do6A15 SER 5 H 0.00 0.10 0.14 -0.55 8.46 8.15 2do6A15 SER 5 HA 0.00 0.05 0.42 -0.75 4.49 4.20 2do6A15 SER 5 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 2do6A15 SER 5 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2do6A15 SER 6 H 0.01 0.10 0.05 -0.55 8.46 8.07 2do6A15 SER 6 HA 0.01 0.19 0.76 -0.75 4.49 4.68 2do6A15 SER 6 HB2 0.01 0.14 -0.17 -0.04 3.95 3.88 2do6A15 SER 6 HB3 0.01 -0.11 0.13 -0.04 3.93 3.92 2do6A15 GLY 7 H 0.01 0.16 0.03 -0.55 8.43 8.08 2do6A15 GLY 7 HA2 0.01 0.18 0.65 -0.51 4.01 4.34 2do6A15 GLY 7 HA3 0.01 -0.04 0.34 -0.51 4.01 3.81 2do6A15 ASN 8 H 0.01 0.14 0.13 -0.55 8.53 8.26 2do6A15 ASN 8 HA 0.01 0.03 0.38 -0.75 4.76 4.43 2do6A15 ASN 8 HB2 0.01 0.08 0.14 -0.04 2.88 3.08 2do6A15 ASN 8 HB3 0.02 -0.34 -0.03 -0.04 2.79 2.39 2do6A15 ASN 8 HD21 0.02 -0.16 0.11 -0.04 7.03 6.96 2do6A15 ASN 8 HD22 0.01 0.11 0.06 -0.04 7.74 7.88 2do6A15 VAL 9 H 0.02 0.16 0.21 -0.55 8.24 8.08 2do6A15 VAL 9 HA 0.02 0.23 0.58 -0.75 4.13 4.21 2do6A15 VAL 9 HB 0.01 0.15 0.11 -0.04 2.12 2.35 2do6A15 VAL 9 HG13 0.03 0.01 0.09 -0.04 0.97 1.06 2do6A15 VAL 9 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 2do6A15 ASP 10 H 0.03 0.09 0.01 -0.55 8.40 7.98 2do6A15 ASP 10 HA 0.07 0.08 0.32 -0.75 4.63 4.35 2do6A15 ASP 10 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 2do6A15 ASP 10 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 2do6A15 ALA 11 H 0.03 0.09 -0.34 -0.55 8.40 7.63 2do6A15 ALA 11 HA 0.03 0.07 0.27 -0.75 4.34 3.95 2do6A15 ALA 11 HB3 0.02 0.07 0.00 -0.04 1.41 1.46 2do6A15 LYS 12 H 0.03 0.35 -0.65 -0.55 8.42 7.60 2do6A15 LYS 12 HA 0.03 0.12 0.74 -0.75 4.32 4.45 2do6A15 LYS 12 HB2 0.02 0.15 0.08 -0.04 1.87 2.08 2do6A15 LYS 12 HB3 0.02 -0.10 -0.04 -0.04 1.79 1.63 2do6A15 LYS 12 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2do6A15 LYS 12 HG3 0.02 0.14 -0.02 -0.04 1.46 1.55 2do6A15 LYS 12 HD2 0.01 0.14 -0.05 -0.04 1.69 1.75 2do6A15 LYS 12 HD3 0.01 -0.22 -0.25 -0.04 1.68 1.18 2do6A15 LYS 12 HE2 0.01 -0.14 0.18 -0.04 2.99 3.00 2do6A15 LYS 12 HE3 0.01 -0.06 0.03 -0.04 2.99 2.94 2do6A15 ILE 13 H 0.05 0.41 0.05 -0.55 8.25 8.20 2do6A15 ILE 13 HA 0.04 0.03 0.35 -0.75 4.18 3.84 2do6A15 ILE 13 HB 0.11 0.07 0.19 -0.04 1.89 2.23 2do6A15 ILE 13 HG12 0.00 -0.01 -0.12 -0.04 1.49 1.32 2do6A15 ILE 13 HG13 0.04 0.13 -0.07 -0.04 1.21 1.27 2do6A15 ILE 13 HG23 0.24 -0.01 -0.11 -0.04 0.93 1.01 2do6A15 ILE 13 HD13 0.11 -0.01 -0.07 -0.04 0.88 0.86 2do6A15 ALA 14 H 0.07 0.59 0.00 -0.55 8.40 8.51 2do6A15 ALA 14 HA 0.07 0.01 0.26 -0.75 4.34 3.93 2do6A15 ALA 14 HB3 0.04 0.02 0.01 -0.04 1.41 1.43 2do6A15 LYS 15 H 0.04 0.11 -0.73 -0.55 8.42 7.29 2do6A15 LYS 15 HA 0.04 0.06 0.39 -0.75 4.32 4.05 2do6A15 LYS 15 HB2 0.03 0.16 0.15 -0.04 1.87 2.17 2do6A15 LYS 15 HB3 0.04 0.05 0.15 -0.04 1.79 1.98 2do6A15 LYS 15 HG2 0.03 -0.05 -0.01 -0.04 1.46 1.39 2do6A15 LYS 15 HG3 0.03 0.01 -0.03 -0.04 1.46 1.43 2do6A15 LYS 15 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2do6A15 LYS 15 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 2do6A15 LYS 15 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2do6A15 LYS 15 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2do6A15 LEU 16 H 0.06 0.52 0.02 -0.55 8.37 8.42 2do6A15 LEU 16 HA 0.12 0.06 0.37 -0.75 4.35 4.14 2do6A15 LEU 16 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 2do6A15 LEU 16 HB3 0.10 -0.04 -0.08 -0.04 1.64 1.57 2do6A15 LEU 16 HG 0.01 -0.05 -0.08 -0.04 1.64 1.47 2do6A15 LEU 16 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 2do6A15 LEU 16 HD23 0.03 0.02 0.00 -0.04 0.89 0.91 2do6A15 MET 17 H 0.09 0.62 -0.18 -0.55 8.47 8.45 2do6A15 MET 17 HA 0.13 0.07 0.40 -0.75 4.52 4.36 2do6A15 MET 17 HB2 0.08 0.09 0.05 -0.04 2.15 2.33 2do6A15 MET 17 HB3 0.08 -0.02 0.04 -0.04 2.03 2.09 2do6A15 MET 17 HG2 0.13 0.01 -0.18 -0.04 2.63 2.55 2do6A15 MET 17 HG3 0.12 0.06 -0.08 -0.04 2.56 2.62 2do6A15 MET 17 HE3 0.11 -0.01 0.02 -0.04 2.10 2.18 2do6A15 GLY 18 H 0.05 0.38 -0.51 -0.55 8.43 7.81 2do6A15 GLY 18 HA2 0.00 -0.00 0.40 -0.51 4.01 3.90 2do6A15 GLY 18 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 2do6A15 GLU 19 H 0.04 0.52 -0.42 -0.55 8.60 8.20 2do6A15 GLU 19 HA -0.05 0.10 0.62 -0.75 4.29 4.20 2do6A15 GLU 19 HB2 0.19 0.10 0.04 -0.04 2.09 2.38 2do6A15 GLU 19 HB3 0.06 -0.03 0.08 -0.04 1.99 2.06 2do6A15 GLU 19 HG2 0.08 0.08 -0.02 -0.04 2.34 2.44 2do6A15 GLU 19 HG3 0.15 -0.09 -0.00 -0.04 2.34 2.35 2do6A15 GLY 20 H -0.17 0.23 -0.21 -0.55 8.43 7.74 2do6A15 GLY 20 HA2 -0.18 -0.00 0.25 -0.51 4.01 3.57 2do6A15 GLY 20 HA3 -0.36 0.16 0.78 -0.51 4.01 4.08 2do6A15 TYR 21 H -0.07 0.35 0.23 -0.55 8.29 8.24 2do6A15 TYR 21 HA 0.01 0.15 0.73 -0.75 4.56 4.69 2do6A15 TYR 21 HB2 0.01 -0.02 -0.12 -0.04 3.06 2.89 2do6A15 TYR 21 HB3 -0.00 -0.10 -0.01 -0.04 2.98 2.83 2do6A15 TYR 21 HD2 0.02 0.05 -0.07 -0.04 7.15 7.11 2do6A15 TYR 21 HE2 0.02 0.05 -0.12 -0.04 6.85 6.76 2do6A15 ALA 22 H 0.13 0.17 0.13 -0.55 8.40 8.29 2do6A15 ALA 22 HA 0.09 0.20 0.56 -0.75 4.34 4.43 2do6A15 ALA 22 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 2do6A15 PHE 23 H 0.19 0.24 0.18 -0.55 8.34 8.40 2do6A15 PHE 23 HA 0.02 0.09 0.35 -0.75 4.62 4.32 2do6A15 PHE 23 HB2 0.01 0.09 0.13 -0.04 3.15 3.34 2do6A15 PHE 23 HB3 0.00 -0.00 0.16 -0.04 3.06 3.18 2do6A15 PHE 23 HD2 0.00 0.00 -0.04 -0.04 7.28 7.20 2do6A15 PHE 23 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.31 2do6A15 PHE 23 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2do6A15 GLU 24 H 0.06 0.13 -0.11 -0.55 8.60 8.13 2do6A15 GLU 24 HA -0.30 0.09 0.32 -0.75 4.29 3.65 2do6A15 GLU 24 HB2 -0.03 0.00 0.01 -0.04 2.09 2.03 2do6A15 GLU 24 HB3 -0.07 0.08 0.02 -0.04 1.99 1.99 2do6A15 GLU 24 HG2 0.09 0.03 0.02 -0.04 2.34 2.44 2do6A15 GLU 24 HG3 0.13 -0.09 0.06 -0.04 2.34 2.40 2do6A15 GLU 25 H -0.08 0.11 -0.47 -0.55 8.60 7.61 2do6A15 GLU 25 HA -0.19 0.14 0.52 -0.75 4.29 4.00 2do6A15 GLU 25 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 2do6A15 GLU 25 HB3 -0.09 0.08 0.01 -0.04 1.99 1.95 2do6A15 GLU 25 HG2 -0.04 -0.13 -0.02 -0.04 2.34 2.12 2do6A15 GLU 25 HG3 0.03 -0.00 0.06 -0.04 2.34 2.39 2do6A15 VAL 26 H -0.08 0.63 -0.01 -0.55 8.24 8.22 2do6A15 VAL 26 HA -0.10 0.06 0.35 -0.75 4.13 3.68 2do6A15 VAL 26 HB -0.04 0.02 0.06 -0.04 2.12 2.12 2do6A15 VAL 26 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 2do6A15 VAL 26 HG23 0.10 0.04 -0.23 -0.04 0.95 0.81 2do6A15 LYS 27 H -0.39 0.71 -0.03 -0.55 8.42 8.16 2do6A15 LYS 27 HA -0.19 -0.03 0.37 -0.75 4.32 3.71 2do6A15 LYS 27 HB2 -1.12 0.06 0.10 -0.04 1.87 0.87 2do6A15 LYS 27 HB3 -0.50 0.07 -0.01 -0.04 1.79 1.31 2do6A15 LYS 27 HG2 -0.14 -0.03 0.02 -0.04 1.46 1.27 2do6A15 LYS 27 HG3 -0.15 -0.05 0.01 -0.04 1.46 1.22 2do6A15 LYS 27 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.63 2do6A15 LYS 27 HD3 -0.23 -0.00 -0.05 -0.04 1.68 1.36 2do6A15 LYS 27 HE2 -0.18 0.06 -0.15 -0.04 2.99 2.68 2do6A15 LYS 27 HE3 -0.08 -0.02 -0.09 -0.04 2.99 2.76 2do6A15 ARG 28 H -0.22 0.25 -0.59 -0.55 8.46 7.34 2do6A15 ARG 28 HA -0.12 0.02 0.43 -0.75 4.34 3.92 2do6A15 ARG 28 HB2 -0.18 0.10 0.16 -0.04 1.90 1.95 2do6A15 ARG 28 HB3 -0.22 0.13 0.20 -0.04 1.80 1.87 2do6A15 ARG 28 HG2 -0.25 0.01 0.02 -0.04 1.67 1.40 2do6A15 ARG 28 HG3 -0.15 -0.01 -0.14 -0.04 1.67 1.34 2do6A15 ARG 28 HD2 -0.07 -0.07 0.10 -0.04 3.22 3.13 2do6A15 ARG 28 HD3 -0.10 0.00 0.04 -0.04 3.22 3.12 2do6A15 ALA 29 H -0.12 0.61 -0.05 -0.55 8.40 8.29 2do6A15 ALA 29 HA 0.00 0.02 0.35 -0.75 4.34 3.97 2do6A15 ALA 29 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 2do6A15 LEU 30 H -0.07 0.75 -0.11 -0.55 8.37 8.39 2do6A15 LEU 30 HA -0.02 -0.05 0.34 -0.75 4.35 3.87 2do6A15 LEU 30 HB2 -0.05 0.13 0.09 -0.04 1.64 1.77 2do6A15 LEU 30 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 2do6A15 LEU 30 HG -0.00 -0.05 -0.15 -0.04 1.64 1.40 2do6A15 LEU 30 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 2do6A15 LEU 30 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 2do6A15 GLU 31 H -0.05 0.58 -0.19 -0.55 8.60 8.38 2do6A15 GLU 31 HA -0.02 -0.04 0.36 -0.75 4.29 3.84 2do6A15 GLU 31 HB2 -0.05 0.21 0.25 -0.04 2.09 2.46 2do6A15 GLU 31 HB3 -0.02 0.00 0.03 -0.04 1.99 1.95 2do6A15 GLU 31 HG2 -0.03 -0.08 0.05 -0.04 2.34 2.25 2do6A15 GLU 31 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 2do6A15 ILE 32 H -0.02 0.53 -0.03 -0.55 8.25 8.18 2do6A15 ILE 32 HA 0.00 0.02 0.38 -0.75 4.18 3.83 2do6A15 ILE 32 HB 0.02 0.08 0.17 -0.04 1.89 2.13 2do6A15 ILE 32 HG12 0.02 -0.04 0.04 -0.04 1.49 1.48 2do6A15 ILE 32 HG13 -0.00 0.08 0.12 -0.04 1.21 1.37 2do6A15 ILE 32 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 2do6A15 ILE 32 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 2do6A15 ALA 33 H -0.01 0.63 -0.16 -0.55 8.40 8.32 2do6A15 ALA 33 HA -0.00 0.04 0.29 -0.75 4.34 3.91 2do6A15 ALA 33 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 2do6A15 GLN 34 H -0.00 0.47 -0.73 -0.55 8.47 7.66 2do6A15 GLN 34 HA -0.00 0.06 0.32 -0.75 4.36 3.98 2do6A15 GLN 34 HB2 -0.00 0.06 0.01 -0.04 2.15 2.18 2do6A15 GLN 34 HB3 -0.00 -0.07 0.18 -0.04 2.02 2.09 2do6A15 GLN 34 HG2 -0.00 0.15 0.06 -0.04 2.40 2.58 2do6A15 GLN 34 HG3 -0.00 0.00 -0.04 -0.04 2.39 2.31 2do6A15 GLN 34 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2do6A15 GLN 34 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.62 2do6A15 ASN 35 H -0.01 0.62 -0.09 -0.55 8.53 8.50 2do6A15 ASN 35 HA -0.00 -0.05 0.20 -0.75 4.76 4.15 2do6A15 ASN 35 HB2 0.00 0.11 -0.10 -0.04 2.88 2.86 2do6A15 ASN 35 HB3 0.01 -0.09 0.12 -0.04 2.79 2.79 2do6A15 ASN 35 HD21 0.00 0.04 -0.09 -0.04 7.03 6.95 2do6A15 ASN 35 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 2do6A15 ASN 36 H -0.00 0.20 -0.20 -0.55 8.53 7.98 2do6A15 ASN 36 HA 0.00 0.13 0.86 -0.75 4.76 5.00 2do6A15 ASN 36 HB2 0.00 0.23 -0.20 -0.04 2.88 2.88 2do6A15 ASN 36 HB3 -0.00 0.08 0.08 -0.04 2.79 2.90 2do6A15 ASN 36 HD21 0.00 0.12 -0.05 -0.04 7.03 7.06 2do6A15 ASN 36 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 2do6A15 VAL 37 H 0.01 0.26 0.13 -0.55 8.24 8.09 2do6A15 VAL 37 HA 0.01 0.07 0.43 -0.75 4.13 3.89 2do6A15 VAL 37 HB 0.01 0.00 0.13 -0.04 2.12 2.22 2do6A15 VAL 37 HG13 0.02 0.03 -0.12 -0.04 0.97 0.86 2do6A15 VAL 37 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 2do6A15 GLU 38 H 0.01 0.12 -0.09 -0.55 8.60 8.09 2do6A15 GLU 38 HA 0.01 0.12 0.40 -0.75 4.29 4.06 2do6A15 GLU 38 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 2do6A15 GLU 38 HB3 0.00 0.10 0.08 -0.04 1.99 2.13 2do6A15 GLU 38 HG2 0.01 -0.11 0.07 -0.04 2.34 2.26 2do6A15 GLU 38 HG3 0.01 0.10 0.03 -0.04 2.34 2.43 2do6A15 VAL 39 H -0.00 0.04 -0.64 -0.55 8.24 7.08 2do6A15 VAL 39 HA -0.01 0.18 0.74 -0.75 4.13 4.29 2do6A15 VAL 39 HB -0.00 0.10 0.12 -0.04 2.12 2.29 2do6A15 VAL 39 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 2do6A15 VAL 39 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.81 2do6A15 ALA 40 H -0.01 0.55 0.10 -0.55 8.40 8.50 2do6A15 ALA 40 HA -0.02 0.04 0.28 -0.75 4.34 3.88 2do6A15 ALA 40 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.32 2do6A15 ARG 41 H -0.01 0.36 -0.35 -0.55 8.46 7.92 2do6A15 ARG 41 HA -0.02 0.03 0.38 -0.75 4.34 3.97 2do6A15 ARG 41 HB2 0.03 0.03 0.06 -0.04 1.90 1.97 2do6A15 ARG 41 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 2do6A15 ARG 41 HG2 0.02 0.01 -0.27 -0.04 1.67 1.39 2do6A15 ARG 41 HG3 0.06 -0.00 -0.07 -0.04 1.67 1.62 2do6A15 ARG 41 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 2do6A15 ARG 41 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 2do6A15 SER 42 H -0.01 0.25 -0.21 -0.55 8.46 7.95 2do6A15 SER 42 HA -0.02 0.06 0.35 -0.75 4.49 4.13 2do6A15 SER 42 HB2 -0.02 0.14 0.11 -0.04 3.95 4.14 2do6A15 SER 42 HB3 -0.03 -0.00 -0.00 -0.04 3.93 3.86 2do6A15 ILE 43 H -0.03 0.27 -0.34 -0.55 8.25 7.60 2do6A15 ILE 43 HA -0.07 0.05 0.40 -0.75 4.18 3.81 2do6A15 ILE 43 HB 0.00 0.09 0.16 -0.04 1.89 2.10 2do6A15 ILE 43 HG12 -0.02 -0.01 -0.02 -0.04 1.49 1.41 2do6A15 ILE 43 HG13 -0.02 0.15 0.01 -0.04 1.21 1.31 2do6A15 ILE 43 HG23 0.20 -0.01 -0.06 -0.04 0.93 1.01 2do6A15 ILE 43 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2do6A15 LEU 44 H -0.10 0.53 -0.07 -0.55 8.37 8.18 2do6A15 LEU 44 HA -0.09 -0.05 0.36 -0.75 4.35 3.82 2do6A15 LEU 44 HB2 -0.52 0.18 0.09 -0.04 1.64 1.35 2do6A15 LEU 44 HB3 -1.54 0.01 -0.05 -0.04 1.64 0.01 2do6A15 LEU 44 HG -0.21 -0.02 0.01 -0.04 1.64 1.38 2do6A15 LEU 44 HD13 -0.29 -0.00 -0.12 -0.04 0.93 0.48 2do6A15 LEU 44 HD23 -0.33 -0.02 -0.23 -0.04 0.89 0.27 2do6A15 ARG 45 H -0.07 0.36 -0.40 -0.55 8.46 7.79 2do6A15 ARG 45 HA 0.07 0.09 0.30 -0.75 4.34 4.04 2do6A15 ARG 45 HB2 -0.01 0.03 0.12 -0.04 1.90 2.00 2do6A15 ARG 45 HB3 0.01 -0.02 -0.08 -0.04 1.80 1.66 2do6A15 ARG 45 HG2 0.09 0.01 -0.06 -0.04 1.67 1.66 2do6A15 ARG 45 HG3 0.04 -0.07 -0.09 -0.04 1.67 1.51 2do6A15 ARG 45 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.15 2do6A15 ARG 45 HD3 0.07 0.06 0.00 -0.04 3.22 3.30 2do6A15 GLU 46 H -0.06 0.42 -0.21 -0.55 8.60 8.20 2do6A15 GLU 46 HA -0.07 0.04 0.45 -0.75 4.29 3.96 2do6A15 GLU 46 HB2 -0.27 0.08 0.20 -0.04 2.09 2.06 2do6A15 GLU 46 HB3 -0.24 -0.06 0.03 -0.04 1.99 1.68 2do6A15 GLU 46 HG2 -0.09 0.18 0.07 -0.04 2.34 2.46 2do6A15 GLU 46 HG3 -0.14 -0.07 0.01 -0.04 2.34 2.11 2do6A15 PHE 47 H -0.03 0.47 -0.02 -0.55 8.34 8.21 2do6A15 PHE 47 HA -0.02 0.02 0.42 -0.75 4.62 4.29 2do6A15 PHE 47 HB2 -0.07 0.01 0.14 -0.04 3.15 3.18 2do6A15 PHE 47 HB3 -0.03 -0.04 0.01 -0.04 3.06 2.96 2do6A15 PHE 47 HD2 -0.05 0.02 -0.05 -0.04 7.28 7.16 2do6A15 PHE 47 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.25 2do6A15 PHE 47 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 2do6A15 SER 48 H 0.13 0.53 -0.08 -0.55 8.46 8.50 2do6A15 SER 48 HA 0.13 0.04 0.37 -0.75 4.49 4.27 2do6A15 SER 48 HB2 0.17 -0.13 0.11 -0.04 3.95 4.06 2do6A15 SER 48 HB3 0.34 0.07 0.06 -0.04 3.93 4.36 2do6A15 GLY 49 H 0.07 0.32 -0.94 -0.55 8.43 7.34 2do6A15 GLY 49 HA2 0.05 0.06 0.42 -0.51 4.01 4.03 2do6A15 GLY 49 HA3 0.03 -0.00 0.30 -0.51 4.01 3.82 2do6A15 PRO 50 HA 0.03 0.06 0.35 -0.51 4.44 4.37 2do6A15 PRO 50 HB2 0.03 -0.00 0.10 -0.04 2.28 2.37 2do6A15 PRO 50 HB3 0.02 -0.01 0.06 -0.04 2.02 2.06 2do6A15 PRO 50 HG2 0.04 0.01 0.11 -0.04 2.03 2.16 2do6A15 PRO 50 HG3 0.04 -0.01 0.09 -0.04 2.03 2.10 2do6A15 PRO 50 HD2 0.06 0.17 0.03 -0.04 3.68 3.90 2do6A15 PRO 50 HD3 0.04 0.08 0.13 -0.04 3.65 3.85 2do6A15 SER 51 H 0.03 0.26 0.17 -0.55 8.46 8.37 2do6A15 SER 51 HA 0.02 0.14 0.90 -0.75 4.49 4.80 2do6A15 SER 51 HB2 0.06 0.21 -0.15 -0.04 3.95 4.03 2do6A15 SER 51 HB3 0.03 -0.08 0.16 -0.04 3.93 4.00 2do6A15 SER 52 H 0.01 0.23 0.12 -0.55 8.46 8.28 2do6A15 SER 52 HA 0.00 0.15 0.87 -0.75 4.49 4.76 2do6A15 SER 52 HB2 -0.00 0.01 0.23 -0.04 3.95 4.15 2do6A15 SER 52 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2do6A15 GLY 53 H 0.01 0.24 -0.07 -0.55 8.43 8.06 2do6A15 GLY 53 HA2 0.01 0.03 0.17 -0.51 4.01 3.71 2do6A15 GLY 53 HA3 0.01 0.15 0.40 -0.51 4.01 4.05