============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 38.135 10.759 25.086 -99.200 -91.000 HIS 15 0.900 42.241 4.929 23.353 -99.200 -91.000 TYR 29 0.840 38.268 19.301 28.544 -99.200 -91.000 TYR 44 0.840 31.266 29.785 28.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w26B1 LYS 0 HA -0.00 -0.01 0.10 -0.75 4.32 3.65 2w26B1 LYS 0 HB2 -0.00 0.02 -0.15 -0.04 1.87 1.69 2w26B1 LYS 0 HB3 -0.00 -0.03 -0.12 -0.04 1.79 1.60 2w26B1 LYS 0 HG2 -0.00 0.00 -0.00 -0.04 1.46 1.42 2w26B1 LYS 0 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 2w26B1 LYS 0 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2w26B1 LYS 0 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 2w26B1 LYS 0 HE2 -0.00 -0.05 -0.12 -0.04 2.99 2.77 2w26B1 LYS 0 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2w26B1 LEU 0 H 0.00 0.30 0.05 -0.55 8.37 8.17 2w26B1 LEU 0 HA 0.00 0.09 0.32 -0.75 4.35 4.01 2w26B1 LEU 0 HB2 0.00 -0.02 -0.11 -0.04 1.64 1.47 2w26B1 LEU 0 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 2w26B1 LEU 0 HG 0.00 0.05 -0.09 -0.04 1.64 1.56 2w26B1 LEU 0 HD13 0.01 0.01 -0.29 -0.04 0.93 0.61 2w26B1 LEU 0 HD23 0.01 0.02 0.05 -0.04 0.89 0.92 2w26B1 CYS 1 H 0.00 0.09 0.05 -0.55 8.50 8.10 2w26B1 CYS 1 HA 0.01 0.06 0.10 -0.75 4.58 4.00 2w26B1 CYS 1 HB2 -0.02 -0.01 -0.01 -0.04 2.97 2.89 2w26B1 CYS 1 HB3 -0.01 0.06 -0.07 -0.04 2.97 2.91 2w26B1 SER 2 H -0.00 0.60 -0.20 -0.55 8.46 8.30 2w26B1 SER 2 HA -0.00 0.05 0.51 -0.75 4.49 4.29 2w26B1 SER 2 HB2 -0.00 0.19 0.10 -0.04 3.95 4.19 2w26B1 SER 2 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 2w26B1 LEU 3 H -0.00 0.70 -0.61 -0.55 8.37 7.91 2w26B1 LEU 3 HA -0.00 0.08 0.71 -0.75 4.35 4.39 2w26B1 LEU 3 HB2 -0.00 -0.06 -0.17 -0.04 1.64 1.38 2w26B1 LEU 3 HB3 0.00 0.11 0.04 -0.04 1.64 1.74 2w26B1 LEU 3 HG 0.00 -0.01 -0.13 -0.04 1.64 1.46 2w26B1 LEU 3 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2w26B1 LEU 3 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 2w26B1 ASP 4 H -0.00 0.23 0.04 -0.55 8.40 8.13 2w26B1 ASP 4 HA -0.00 0.05 0.30 -0.75 4.63 4.23 2w26B1 ASP 4 HB2 -0.00 -0.01 -0.02 -0.04 2.71 2.64 2w26B1 ASP 4 HB3 -0.00 0.06 -0.05 -0.04 2.70 2.67 2w26B1 ASN 5 H 0.00 0.17 -0.34 -0.55 8.53 7.82 2w26B1 ASN 5 HA 0.01 0.21 0.30 -0.75 4.76 4.52 2w26B1 ASN 5 HB2 0.00 -0.07 -0.10 -0.04 2.88 2.68 2w26B1 ASN 5 HB3 -0.00 0.15 -0.13 -0.04 2.79 2.77 2w26B1 ASN 5 HD21 0.01 0.48 -0.17 -0.04 7.03 7.31 2w26B1 ASN 5 HD22 -0.01 0.36 -0.13 -0.04 7.74 7.92 2w26B1 GLY 6 H 0.00 0.55 -0.51 -0.55 8.43 7.93 2w26B1 GLY 6 HA2 0.01 0.06 0.13 -0.51 4.01 3.70 2w26B1 GLY 6 HA3 0.01 -0.11 0.20 -0.51 4.01 3.60 2w26B1 ASP 7 H 0.00 0.62 -0.30 -0.55 8.40 8.17 2w26B1 ASP 7 HA -0.00 0.03 0.25 -0.75 4.63 4.15 2w26B1 ASP 7 HB2 0.00 -0.08 -0.34 -0.04 2.71 2.25 2w26B1 ASP 7 HB3 -0.00 0.12 0.09 -0.04 2.70 2.87 2w26B1 CYS 8 H 0.00 0.46 -0.50 -0.55 8.50 7.91 2w26B1 CYS 8 HA -0.01 0.07 0.58 -0.75 4.58 4.46 2w26B1 CYS 8 HB2 0.01 0.12 -0.14 -0.04 2.97 2.91 2w26B1 CYS 8 HB3 -0.01 -0.12 -0.12 -0.04 2.97 2.67 2w26B1 ASP 9 H -0.06 0.48 0.19 -0.55 8.40 8.47 2w26B1 ASP 9 HA -0.06 0.09 0.47 -0.75 4.63 4.37 2w26B1 ASP 9 HB2 -0.10 0.05 0.22 -0.04 2.71 2.84 2w26B1 ASP 9 HB3 -0.15 -0.01 -0.04 -0.04 2.70 2.46 2w26B1 GLN 10 H -0.15 0.09 -0.11 -0.55 8.47 7.76 2w26B1 GLN 10 HA -0.18 0.23 0.89 -0.75 4.36 4.54 2w26B1 GLN 10 HB2 -0.54 0.12 0.27 -0.04 2.15 1.96 2w26B1 GLN 10 HB3 -0.87 -0.06 0.15 -0.04 2.02 1.20 2w26B1 GLN 10 HG2 -0.35 0.10 -0.08 -0.04 2.40 2.03 2w26B1 GLN 10 HG3 -0.35 -0.07 -0.35 -0.04 2.39 1.57 2w26B1 GLN 10 HE21 -2.05 0.01 -0.10 -0.04 6.97 4.79 2w26B1 GLN 10 HE22 -0.81 0.07 -0.09 -0.04 7.69 6.83 2w26B1 PHE 11 H -0.71 0.17 0.14 -0.55 8.34 7.39 2w26B1 PHE 11 HA 0.04 0.08 0.43 -0.75 4.62 4.41 2w26B1 PHE 11 HB2 0.04 -0.08 -0.04 -0.04 3.15 3.03 2w26B1 PHE 11 HB3 0.16 0.04 -0.03 -0.04 3.06 3.19 2w26B1 PHE 11 HD2 0.00 0.03 -0.21 -0.04 7.28 7.06 2w26B1 PHE 11 HE2 0.00 0.06 -0.24 -0.04 7.38 7.16 2w26B1 PHE 11 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.20 2w26B1 CYS 12 H 0.20 0.18 0.21 -0.55 8.50 8.55 2w26B1 CYS 12 HA 0.14 0.23 0.87 -0.75 4.58 5.07 2w26B1 CYS 12 HB2 0.05 0.23 -0.05 -0.04 2.97 3.17 2w26B1 CYS 12 HB3 0.04 -0.08 0.08 -0.04 2.97 2.97 2w26B1 HIS 13 H 0.19 0.72 0.29 -0.55 8.41 9.07 2w26B1 HIS 13 HA 0.02 0.11 0.90 -0.75 4.63 4.90 2w26B1 HIS 13 HB2 0.03 0.14 0.10 -0.04 3.26 3.49 2w26B1 HIS 13 HB3 0.01 -0.01 -0.12 -0.04 3.20 3.04 2w26B1 HIS 13 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2w26B1 HIS 13 HE1 -0.09 -0.04 -0.11 -0.04 7.75 7.48 2w26B1 GLU 14 H -0.03 0.19 0.08 -0.55 8.60 8.29 2w26B1 GLU 14 HA 0.03 0.16 0.52 -0.75 4.29 4.25 2w26B1 GLU 14 HB2 -0.01 0.02 0.16 -0.04 2.09 2.21 2w26B1 GLU 14 HB3 0.00 -0.01 -0.07 -0.04 1.99 1.87 2w26B1 GLU 14 HG2 0.01 0.01 -0.11 -0.04 2.34 2.20 2w26B1 GLU 14 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.21 2w26B1 GLU 15 H 0.04 0.91 0.27 -0.55 8.60 9.27 2w26B1 GLU 15 HA 0.03 0.09 0.93 -0.75 4.29 4.59 2w26B1 GLU 15 HB2 0.04 0.14 0.06 -0.04 2.09 2.28 2w26B1 GLU 15 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.95 2w26B1 GLU 15 HG2 0.06 -0.01 -0.06 -0.04 2.34 2.29 2w26B1 GLU 15 HG3 0.10 -0.08 -0.52 -0.04 2.34 1.80 2w26B1 GLN 16 H 0.02 0.17 0.12 -0.55 8.47 8.23 2w26B1 GLN 16 HA 0.01 0.03 0.33 -0.75 4.36 3.97 2w26B1 GLN 16 HB2 0.01 0.15 0.07 -0.04 2.15 2.34 2w26B1 GLN 16 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 2w26B1 GLN 16 HG2 0.01 -0.00 0.03 -0.04 2.40 2.40 2w26B1 GLN 16 HG3 0.01 -0.06 -0.27 -0.04 2.39 2.04 2w26B1 GLN 16 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2w26B1 GLN 16 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 2w26B1 ASN 17 H 0.01 0.04 -0.32 -0.55 8.53 7.71 2w26B1 ASN 17 HA 0.01 -0.04 0.16 -0.75 4.76 4.12 2w26B1 ASN 17 HB2 0.01 -0.08 -0.25 -0.04 2.88 2.51 2w26B1 ASN 17 HB3 0.01 0.16 0.08 -0.04 2.79 2.99 2w26B1 ASN 17 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2w26B1 ASN 17 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2w26B1 SER 18 H 0.02 0.60 -0.55 -0.55 8.46 7.98 2w26B1 SER 18 HA 0.01 0.08 0.91 -0.75 4.49 4.74 2w26B1 SER 18 HB2 0.01 0.04 -0.08 -0.04 3.95 3.88 2w26B1 SER 18 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2w26B1 VAL 19 H 0.02 0.12 0.14 -0.55 8.24 7.97 2w26B1 VAL 19 HA 0.03 -0.02 0.43 -0.75 4.13 3.82 2w26B1 VAL 19 HB 0.02 0.03 0.15 -0.04 2.12 2.27 2w26B1 VAL 19 HG13 0.03 0.05 -0.22 -0.04 0.97 0.79 2w26B1 VAL 19 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.85 2w26B1 VAL 20 H 0.07 0.37 0.35 -0.55 8.24 8.48 2w26B1 VAL 20 HA 0.03 0.18 0.93 -0.75 4.13 4.52 2w26B1 VAL 20 HB 0.08 -0.05 0.20 -0.04 2.12 2.30 2w26B1 VAL 20 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 2w26B1 VAL 20 HG23 0.03 0.03 -0.13 -0.04 0.95 0.85 2w26B1 CYS 21 H 0.03 0.26 0.20 -0.55 8.50 8.44 2w26B1 CYS 21 HA 0.08 0.27 1.04 -0.75 4.58 5.21 2w26B1 CYS 21 HB2 0.01 0.12 0.09 -0.04 2.97 3.15 2w26B1 CYS 21 HB3 -0.00 -0.03 0.09 -0.04 2.97 2.99 2w26B1 SER 22 H 0.08 0.59 0.29 -0.55 8.46 8.88 2w26B1 SER 22 HA 0.02 0.14 0.68 -0.75 4.49 4.58 2w26B1 SER 22 HB2 0.12 -0.02 0.11 -0.04 3.95 4.11 2w26B1 SER 22 HB3 0.02 0.08 -0.09 -0.04 3.93 3.90 2w26B1 CYS 23 H 0.04 0.26 0.15 -0.55 8.50 8.39 2w26B1 CYS 23 HA -0.55 0.08 0.91 -0.75 4.58 4.28 2w26B1 CYS 23 HB2 0.00 0.11 -0.23 -0.04 2.97 2.81 2w26B1 CYS 23 HB3 -0.21 -0.01 -0.04 -0.04 2.97 2.66 2w26B1 ALA 24 H -0.38 0.10 0.08 -0.55 8.40 7.66 2w26B1 ALA 24 HA 0.32 0.06 0.47 -0.75 4.34 4.44 2w26B1 ALA 24 HB3 0.10 0.02 0.07 -0.04 1.41 1.55 2w26B1 ARG 25 H 0.15 0.08 0.17 -0.55 8.46 8.31 2w26B1 ARG 25 HA 0.09 0.09 0.50 -0.75 4.34 4.27 2w26B1 ARG 25 HB2 0.08 -0.01 0.14 -0.04 1.90 2.06 2w26B1 ARG 25 HB3 0.05 0.03 0.07 -0.04 1.80 1.91 2w26B1 ARG 25 HG2 0.06 0.04 0.08 -0.04 1.67 1.82 2w26B1 ARG 25 HG3 0.09 -0.03 0.13 -0.04 1.67 1.81 2w26B1 ARG 25 HD2 0.04 0.02 0.04 -0.04 3.22 3.27 2w26B1 ARG 25 HD3 0.04 0.01 0.04 -0.04 3.22 3.27 2w26B1 GLY 26 H 0.04 0.18 0.20 -0.55 8.43 8.30 2w26B1 GLY 26 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.83 2w26B1 GLY 26 HA3 -0.08 0.16 0.85 -0.51 4.01 4.43 2w26B1 TYR 27 H 0.17 0.41 -0.12 -0.55 8.29 8.21 2w26B1 TYR 27 HA -0.02 0.27 1.03 -0.75 4.56 5.09 2w26B1 TYR 27 HB2 -0.05 0.05 -0.14 -0.04 3.06 2.88 2w26B1 TYR 27 HB3 -0.05 -0.09 -0.20 -0.04 2.98 2.60 2w26B1 TYR 27 HD2 -0.03 0.02 -0.57 -0.04 7.15 6.52 2w26B1 TYR 27 HE2 -0.02 0.04 -0.13 -0.04 6.85 6.70 2w26B1 THR 28 H 0.10 0.70 0.28 -0.55 8.28 8.82 2w26B1 THR 28 HA 0.05 0.13 0.86 -0.75 4.39 4.68 2w26B1 THR 28 HB 0.02 0.05 0.03 -0.04 4.32 4.38 2w26B1 THR 28 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 2w26B1 LEU 29 H 0.02 0.12 0.09 -0.55 8.37 8.05 2w26B1 LEU 29 HA -0.00 0.15 0.44 -0.75 4.35 4.18 2w26B1 LEU 29 HB2 0.01 -0.05 0.07 -0.04 1.64 1.62 2w26B1 LEU 29 HB3 0.01 -0.01 0.09 -0.04 1.64 1.68 2w26B1 LEU 29 HG -0.00 0.00 -0.15 -0.04 1.64 1.45 2w26B1 LEU 29 HD13 -0.02 0.06 -0.48 -0.04 0.93 0.46 2w26B1 LEU 29 HD23 0.00 0.07 0.03 -0.04 0.89 0.95 2w26B1 ALA 30 H 0.00 0.74 0.24 -0.55 8.40 8.84 2w26B1 ALA 30 HA 0.01 0.16 0.48 -0.75 4.34 4.23 2w26B1 ALA 30 HB3 0.00 -0.06 0.06 -0.04 1.41 1.37 2w26B1 ASP 31 H 0.00 0.16 0.15 -0.55 8.40 8.16 2w26B1 ASP 31 HA 0.00 0.14 0.36 -0.75 4.63 4.38 2w26B1 ASP 31 HB2 0.00 -0.06 0.12 -0.04 2.71 2.74 2w26B1 ASP 31 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 2w26B1 ASN 32 H -0.00 0.01 -0.22 -0.55 8.53 7.77 2w26B1 ASN 32 HA 0.00 0.15 0.42 -0.75 4.76 4.58 2w26B1 ASN 32 HB2 -0.00 0.10 0.12 -0.04 2.88 3.06 2w26B1 ASN 32 HB3 -0.00 0.02 0.08 -0.04 2.79 2.85 2w26B1 ASN 32 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2w26B1 ASN 32 HD22 -0.00 0.08 0.02 -0.04 7.74 7.80 2w26B1 GLY 33 H 0.00 0.62 -0.72 -0.55 8.43 7.79 2w26B1 GLY 33 HA2 0.00 0.06 0.22 -0.51 4.01 3.78 2w26B1 GLY 33 HA3 0.00 0.06 0.39 -0.51 4.01 3.95 2w26B1 LYS 34 H -0.01 -0.23 -0.39 -0.55 8.42 7.24 2w26B1 LYS 34 HA -0.01 0.23 0.95 -0.75 4.32 4.74 2w26B1 LYS 34 HB2 -0.01 -0.18 -0.02 -0.04 1.87 1.63 2w26B1 LYS 34 HB3 -0.01 0.21 0.00 -0.04 1.79 1.96 2w26B1 LYS 34 HG2 0.00 0.06 -0.12 -0.04 1.46 1.36 2w26B1 LYS 34 HG3 -0.00 0.19 -0.41 -0.04 1.46 1.19 2w26B1 LYS 34 HD2 -0.00 -0.09 -0.03 -0.04 1.69 1.52 2w26B1 LYS 34 HD3 -0.00 0.07 -0.02 -0.04 1.68 1.69 2w26B1 LYS 34 HE2 0.00 0.10 -0.04 -0.04 2.99 3.01 2w26B1 LYS 34 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2w26B1 ALA 35 H -0.01 -0.07 0.08 -0.55 8.40 7.85 2w26B1 ALA 35 HA -0.04 0.15 0.58 -0.75 4.34 4.29 2w26B1 ALA 35 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2w26B1 CYS 36 H -0.05 0.23 0.15 -0.55 8.50 8.28 2w26B1 CYS 36 HA 0.00 0.17 0.72 -0.75 4.58 4.72 2w26B1 CYS 36 HB2 -0.23 0.03 0.06 -0.04 2.97 2.79 2w26B1 CYS 36 HB3 -0.21 0.02 -0.14 -0.04 2.97 2.60 2w26B1 ILE 37 H 0.09 0.73 0.21 -0.55 8.25 8.73 2w26B1 ILE 37 HA 0.09 0.21 0.89 -0.75 4.18 4.61 2w26B1 ILE 37 HB 0.02 -0.02 -0.00 -0.04 1.89 1.85 2w26B1 ILE 37 HG12 0.03 0.10 -0.09 -0.04 1.49 1.49 2w26B1 ILE 37 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.09 2w26B1 ILE 37 HG23 0.00 0.05 -0.03 -0.04 0.93 0.91 2w26B1 ILE 37 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.61 2w26B1 PRO 38 HA -0.55 0.15 0.58 -0.51 4.44 4.11 2w26B1 PRO 38 HB2 -0.14 0.05 0.07 -0.04 2.28 2.21 2w26B1 PRO 38 HB3 -0.32 0.04 0.10 -0.04 2.02 1.80 2w26B1 PRO 38 HG2 -0.03 0.02 0.09 -0.04 2.03 2.06 2w26B1 PRO 38 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2w26B1 PRO 38 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 2w26B1 PRO 38 HD3 0.09 0.20 0.30 -0.04 3.65 4.20 2w26B1 THR 39 H -0.19 0.74 0.36 -0.55 8.28 8.65 2w26B1 THR 39 HA -0.05 0.04 0.42 -0.75 4.39 4.04 2w26B1 THR 39 HB -0.04 -0.04 -0.04 -0.04 4.32 4.16 2w26B1 THR 39 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.92 2w26B1 GLY 40 H -0.11 0.12 0.01 -0.55 8.43 7.90 2w26B1 GLY 40 HA2 -0.06 0.20 0.83 -0.51 4.01 4.48 2w26B1 GLY 40 HA3 -0.05 -0.00 0.30 -0.51 4.01 3.75 2w26B1 PRO 41 HA -0.21 0.08 0.47 -0.51 4.44 4.28 2w26B1 PRO 41 HB2 -0.07 0.03 -0.05 -0.04 2.28 2.15 2w26B1 PRO 41 HB3 -0.23 0.02 0.09 -0.04 2.02 1.85 2w26B1 PRO 41 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2w26B1 PRO 41 HG3 -0.06 0.05 0.06 -0.04 2.03 2.03 2w26B1 PRO 41 HD2 -0.00 0.11 0.14 -0.04 3.68 3.88 2w26B1 PRO 41 HD3 -0.03 0.11 0.22 -0.04 3.65 3.91 2w26B1 TYR 42 H -0.56 0.08 0.13 -0.55 8.29 7.39 2w26B1 TYR 42 HA -0.02 0.06 0.34 -0.75 4.56 4.18 2w26B1 TYR 42 HB2 -0.02 0.10 -0.07 -0.04 3.06 3.02 2w26B1 TYR 42 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.04 2w26B1 TYR 42 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.07 2w26B1 TYR 42 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.80 2w26B1 PRO 43 HA -0.13 0.03 0.46 -0.51 4.44 4.29 2w26B1 PRO 43 HB2 -0.57 0.06 -0.05 -0.04 2.28 1.69 2w26B1 PRO 43 HB3 -0.43 0.05 0.07 -0.04 2.02 1.67 2w26B1 PRO 43 HG2 -0.02 0.00 0.00 -0.04 2.03 1.98 2w26B1 PRO 43 HG3 -0.12 0.03 0.04 -0.04 2.03 1.93 2w26B1 PRO 43 HD2 -0.10 -0.00 0.17 -0.04 3.68 3.70 2w26B1 PRO 43 HD3 -0.15 0.20 0.02 -0.04 3.65 3.67 2w26B1 CYS 44 H 0.03 0.11 0.15 -0.55 8.50 8.24 2w26B1 CYS 44 HA 0.08 0.05 0.36 -0.75 4.58 4.32 2w26B1 CYS 44 HB2 0.09 -0.04 0.09 -0.04 2.97 3.07 2w26B1 CYS 44 HB3 0.09 0.03 0.15 -0.04 2.97 3.19 2w26B1 GLY 45 H 0.08 0.10 0.12 -0.55 8.43 8.18 2w26B1 GLY 45 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 2w26B1 GLY 45 HA3 0.08 0.08 0.36 -0.51 4.01 4.02 2w26B1 LYS 46 H 0.09 0.34 -0.33 -0.55 8.42 7.97 2w26B1 LYS 46 HA 0.05 0.12 0.94 -0.75 4.32 4.68 2w26B1 LYS 46 HB2 0.06 0.06 0.02 -0.04 1.87 1.97 2w26B1 LYS 46 HB3 0.04 0.03 -0.01 -0.04 1.79 1.81 2w26B1 LYS 46 HG2 0.17 0.11 -0.27 -0.04 1.46 1.43 2w26B1 LYS 46 HG3 0.08 -0.04 -0.06 -0.04 1.46 1.41 2w26B1 LYS 46 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 2w26B1 LYS 46 HD3 0.06 0.07 -0.07 -0.04 1.68 1.70 2w26B1 LYS 46 HE2 0.17 0.03 -0.10 -0.04 2.99 3.04 2w26B1 LYS 46 HE3 0.14 -0.02 -0.03 -0.04 2.99 3.04 2w26B1 GLN 47 H 0.04 0.12 0.12 -0.55 8.47 8.20 2w26B1 GLN 47 HA 0.04 0.04 0.41 -0.75 4.36 4.10 2w26B1 GLN 47 HB2 0.03 -0.02 0.09 -0.04 2.15 2.20 2w26B1 GLN 47 HB3 0.03 0.01 -0.02 -0.04 2.02 1.99 2w26B1 GLN 47 HG2 0.03 0.01 -0.00 -0.04 2.40 2.40 2w26B1 GLN 47 HG3 0.03 0.03 0.05 -0.04 2.39 2.46 2w26B1 GLN 47 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 2w26B1 GLN 47 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2w26B1 THR 48 H 0.06 0.12 0.08 -0.55 8.28 7.99 2w26B1 THR 48 HA 0.08 0.16 0.68 -0.75 4.39 4.57 2w26B1 THR 48 HB 0.17 0.02 0.12 -0.04 4.32 4.59 2w26B1 THR 48 HG23 0.19 0.01 0.02 -0.04 1.22 1.41 2w26B1 LEU 49 H 0.03 0.31 -0.23 -0.55 8.37 7.94 2w26B1 LEU 49 HA 0.02 0.21 0.53 -0.75 4.35 4.36 2w26B1 LEU 49 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 2w26B1 LEU 49 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 2w26B1 LEU 49 HG 0.02 -0.04 -0.29 -0.04 1.64 1.29 2w26B1 LEU 49 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2w26B1 LEU 49 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72