============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 10 0.900 -5.498 0.087 8.967 -99.200 -91.000 TYR 15 0.840 1.964 -0.130 -4.275 -99.200 -91.000 HIS 16 0.900 -2.836 6.956 -4.444 -99.200 -91.000 PHE 19 1.000 6.148 9.277 -9.383 -99.200 -91.000 PHE 20 1.000 -1.857 15.902 -5.758 -99.200 -91.000 PHE 25 1.000 -2.513 10.908 -5.493 -99.200 -91.000 TRP 41 1.040 -5.005 -2.765 -9.629 -99.200 -91.000 TRP6 41 1.020 -5.937 -1.120 -11.040 -99.200 -91.000 TYR 44 0.840 -3.158 -11.916 -13.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A11 GLY 1 HA2 0.00 -0.07 0.14 -0.51 4.01 3.58 2ys2A11 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 2ys2A11 SER 2 H 0.00 0.06 0.09 -0.55 8.46 8.06 2ys2A11 SER 2 HA 0.00 0.15 0.72 -0.75 4.49 4.60 2ys2A11 SER 2 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 2ys2A11 SER 2 HB3 -0.00 -0.08 0.00 -0.04 3.93 3.81 2ys2A11 SER 3 H -0.00 0.02 0.15 -0.55 8.46 8.08 2ys2A11 SER 3 HA -0.00 0.22 0.78 -0.75 4.49 4.73 2ys2A11 SER 3 HB2 0.00 -0.00 0.08 -0.04 3.95 3.98 2ys2A11 SER 3 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.98 2ys2A11 GLY 4 H -0.00 -0.04 0.13 -0.55 8.43 7.97 2ys2A11 GLY 4 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.79 2ys2A11 GLY 4 HA3 -0.00 0.04 0.38 -0.51 4.01 3.92 2ys2A11 SER 5 H -0.01 0.03 0.16 -0.55 8.46 8.09 2ys2A11 SER 5 HA -0.01 0.09 0.54 -0.75 4.49 4.36 2ys2A11 SER 5 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2ys2A11 SER 5 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.93 2ys2A11 SER 6 H -0.02 0.14 0.14 -0.55 8.46 8.18 2ys2A11 SER 6 HA -0.02 0.18 0.91 -0.75 4.49 4.80 2ys2A11 SER 6 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 2ys2A11 SER 6 HB3 -0.03 0.02 -0.12 -0.04 3.93 3.76 2ys2A11 GLY 7 H -0.04 0.11 0.08 -0.55 8.43 8.03 2ys2A11 GLY 7 HA2 -0.04 0.21 0.80 -0.51 4.01 4.47 2ys2A11 GLY 7 HA3 -0.05 -0.03 0.32 -0.51 4.01 3.74 2ys2A11 ASN 8 H -0.15 0.05 0.14 -0.55 8.53 8.02 2ys2A11 ASN 8 HA -0.55 -0.03 0.36 -0.75 4.76 3.79 2ys2A11 ASN 8 HB2 -0.12 -0.07 -0.23 -0.04 2.88 2.41 2ys2A11 ASN 8 HB3 -0.11 0.27 0.24 -0.04 2.79 3.16 2ys2A11 ASN 8 HD21 -0.05 -0.02 0.01 -0.04 7.03 6.93 2ys2A11 ASN 8 HD22 -0.16 -0.03 0.02 -0.04 7.74 7.53 2ys2A11 PRO 9 HA -0.03 0.16 0.28 -0.51 4.44 4.34 2ys2A11 PRO 9 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 2ys2A11 PRO 9 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2ys2A11 PRO 9 HG2 0.09 0.04 -0.04 -0.04 2.03 2.08 2ys2A11 PRO 9 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 2ys2A11 PRO 9 HD2 -0.33 0.06 0.19 -0.04 3.68 3.56 2ys2A11 PRO 9 HD3 -0.11 0.01 0.04 -0.04 3.65 3.55 2ys2A11 HIS 10 H -0.38 -0.07 -0.87 -0.55 8.41 6.55 2ys2A11 HIS 10 HA -0.00 -0.02 0.37 -0.75 4.63 4.22 2ys2A11 HIS 10 HB2 -0.01 0.06 -0.15 -0.04 3.26 3.12 2ys2A11 HIS 10 HB3 -0.01 0.02 -0.03 -0.04 3.20 3.13 2ys2A11 HIS 10 HD2 -0.02 0.03 0.00 -0.04 6.97 6.93 2ys2A11 HIS 10 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 2ys2A11 LEU 11 H 0.08 0.06 0.17 -0.55 8.37 8.13 2ys2A11 LEU 11 HA 0.04 0.12 0.39 -0.75 4.35 4.15 2ys2A11 LEU 11 HB2 0.03 0.03 0.14 -0.04 1.64 1.80 2ys2A11 LEU 11 HB3 0.03 -0.09 0.18 -0.04 1.64 1.72 2ys2A11 LEU 11 HG 0.02 0.03 -0.29 -0.04 1.64 1.35 2ys2A11 LEU 11 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2ys2A11 LEU 11 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 2ys2A11 LEU 12 H 0.04 0.03 -0.06 -0.55 8.37 7.84 2ys2A11 LEU 12 HA 0.04 0.20 0.88 -0.75 4.35 4.72 2ys2A11 LEU 12 HB2 0.01 -0.06 0.13 -0.04 1.64 1.68 2ys2A11 LEU 12 HB3 0.01 0.02 -0.05 -0.04 1.64 1.59 2ys2A11 LEU 12 HG 0.02 -0.03 -0.14 -0.04 1.64 1.45 2ys2A11 LEU 12 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 2ys2A11 LEU 12 HD23 0.03 0.03 -0.01 -0.04 0.89 0.89 2ys2A11 VAL 13 H 0.04 0.29 0.12 -0.55 8.24 8.13 2ys2A11 VAL 13 HA 0.02 0.09 0.90 -0.75 4.13 4.38 2ys2A11 VAL 13 HB 0.05 0.03 -0.16 -0.04 2.12 1.99 2ys2A11 VAL 13 HG13 0.02 0.05 -0.00 -0.04 0.97 1.00 2ys2A11 VAL 13 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.91 2ys2A11 LYS 14 H -0.07 0.07 0.12 -0.55 8.42 7.98 2ys2A11 LYS 14 HA -0.24 0.08 0.37 -0.75 4.32 3.77 2ys2A11 LYS 14 HB2 -0.18 -0.07 0.06 -0.04 1.87 1.63 2ys2A11 LYS 14 HB3 -0.33 -0.03 -0.02 -0.04 1.79 1.37 2ys2A11 LYS 14 HG2 -0.26 0.07 -0.15 -0.04 1.46 1.08 2ys2A11 LYS 14 HG3 -0.23 0.02 0.08 -0.04 1.46 1.29 2ys2A11 LYS 14 HD2 -0.11 0.02 0.02 -0.04 1.69 1.58 2ys2A11 LYS 14 HD3 -0.10 -0.10 0.08 -0.04 1.68 1.52 2ys2A11 LYS 14 HE2 -0.17 0.05 -0.07 -0.04 2.99 2.76 2ys2A11 LYS 14 HE3 -0.09 0.00 0.01 -0.04 2.99 2.87 2ys2A11 TYR 15 H -0.64 0.21 0.22 -0.55 8.29 7.53 2ys2A11 TYR 15 HA -0.09 0.23 0.83 -0.75 4.56 4.78 2ys2A11 TYR 15 HB2 -0.02 -0.03 0.13 -0.04 3.06 3.10 2ys2A11 TYR 15 HB3 -0.03 0.16 -0.06 -0.04 2.98 3.01 2ys2A11 TYR 15 HD2 -0.03 0.01 -0.43 -0.04 7.15 6.66 2ys2A11 TYR 15 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 2ys2A11 HIS 16 H 0.21 0.26 0.18 -0.55 8.41 8.51 2ys2A11 HIS 16 HA -0.08 0.00 0.92 -0.75 4.63 4.72 2ys2A11 HIS 16 HB2 -0.05 0.10 0.21 -0.04 3.26 3.48 2ys2A11 HIS 16 HB3 -0.16 -0.06 0.03 -0.04 3.20 2.97 2ys2A11 HIS 16 HD2 -0.14 0.07 -0.06 -0.04 6.97 6.80 2ys2A11 HIS 16 HE1 -0.50 0.06 -0.09 -0.04 7.75 7.17 2ys2A11 SER 17 H 0.08 0.12 0.15 -0.55 8.46 8.27 2ys2A11 SER 17 HA 0.06 0.19 0.58 -0.75 4.49 4.57 2ys2A11 SER 17 HB2 0.23 0.01 0.13 -0.04 3.95 4.28 2ys2A11 SER 17 HB3 0.15 -0.01 0.20 -0.04 3.93 4.23 2ys2A11 GLY 18 H -0.05 0.49 -0.69 -0.55 8.43 7.63 2ys2A11 GLY 18 HA2 -0.27 0.16 0.42 -0.51 4.01 3.82 2ys2A11 GLY 18 HA3 0.02 -0.16 0.35 -0.51 4.01 3.72 2ys2A11 PHE 19 H 0.17 0.17 0.18 -0.55 8.34 8.30 2ys2A11 PHE 19 HA 0.19 0.25 0.96 -0.75 4.62 5.26 2ys2A11 PHE 19 HB2 0.06 0.01 -0.04 -0.04 3.15 3.14 2ys2A11 PHE 19 HB3 0.07 0.05 0.05 -0.04 3.06 3.19 2ys2A11 PHE 19 HD2 0.06 0.00 -0.00 -0.04 7.28 7.30 2ys2A11 PHE 19 HE2 0.04 0.03 -0.04 -0.04 7.38 7.37 2ys2A11 PHE 19 HZ 0.03 0.03 -0.05 -0.04 7.32 7.28 2ys2A11 PHE 20 H 0.29 0.20 0.11 -0.55 8.34 8.38 2ys2A11 PHE 20 HA -0.27 0.12 0.56 -0.75 4.62 4.28 2ys2A11 PHE 20 HB2 -0.62 0.02 0.02 -0.04 3.15 2.53 2ys2A11 PHE 20 HB3 -0.20 0.01 0.15 -0.04 3.06 2.98 2ys2A11 PHE 20 HD2 -1.11 -0.01 -0.19 -0.04 7.28 5.92 2ys2A11 PHE 20 HE2 -0.23 0.02 -0.19 -0.04 7.38 6.94 2ys2A11 PHE 20 HZ -0.14 0.14 -0.43 -0.04 7.32 6.86 2ys2A11 VAL 21 H -0.35 0.66 0.24 -0.55 8.24 8.24 2ys2A11 VAL 21 HA -0.13 0.11 0.89 -0.75 4.13 4.24 2ys2A11 VAL 21 HB -0.06 0.07 -0.03 -0.04 2.12 2.06 2ys2A11 VAL 21 HG13 -0.06 0.00 -0.04 -0.04 0.97 0.83 2ys2A11 VAL 21 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 2ys2A11 ASP 22 H -0.12 0.14 0.13 -0.55 8.40 8.01 2ys2A11 ASP 22 HA -0.09 0.02 0.32 -0.75 4.63 4.12 2ys2A11 ASP 22 HB2 -0.09 -0.06 -0.18 -0.04 2.71 2.34 2ys2A11 ASP 22 HB3 -0.13 0.20 0.14 -0.04 2.70 2.87 2ys2A11 GLY 23 H -0.24 0.01 -0.25 -0.55 8.43 7.41 2ys2A11 GLY 23 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 2ys2A11 GLY 23 HA3 -0.05 0.07 0.33 -0.51 4.01 3.84 2ys2A11 LYS 24 H -1.30 0.13 -0.51 -0.55 8.42 6.19 2ys2A11 LYS 24 HA -0.33 -0.03 0.33 -0.75 4.32 3.54 2ys2A11 LYS 24 HB2 -0.07 -0.08 -0.19 -0.04 1.87 1.49 2ys2A11 LYS 24 HB3 -0.13 0.20 -0.14 -0.04 1.79 1.68 2ys2A11 LYS 24 HG2 -0.18 0.19 -0.22 -0.04 1.46 1.21 2ys2A11 LYS 24 HG3 -0.21 0.09 -0.14 -0.04 1.46 1.16 2ys2A11 LYS 24 HD2 -0.03 -0.01 -0.12 -0.04 1.69 1.48 2ys2A11 LYS 24 HD3 -0.04 -0.03 -0.08 -0.04 1.68 1.49 2ys2A11 LYS 24 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2ys2A11 LYS 24 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.86 2ys2A11 PHE 25 H 0.10 0.52 0.01 -0.55 8.34 8.41 2ys2A11 PHE 25 HA -0.00 0.13 0.42 -0.75 4.62 4.41 2ys2A11 PHE 25 HB2 0.05 -0.03 0.05 -0.04 3.15 3.18 2ys2A11 PHE 25 HB3 0.03 -0.34 0.06 -0.04 3.06 2.77 2ys2A11 PHE 25 HD2 0.04 0.05 -0.16 -0.04 7.28 7.18 2ys2A11 PHE 25 HE2 -0.14 0.13 -0.08 -0.04 7.38 7.25 2ys2A11 PHE 25 HZ -0.30 0.13 0.02 -0.04 7.32 7.13 2ys2A11 LEU 26 H 0.29 -0.07 0.19 -0.55 8.37 8.23 2ys2A11 LEU 26 HA 0.08 0.30 0.91 -0.75 4.35 4.89 2ys2A11 LEU 26 HB2 0.14 -0.12 0.13 -0.04 1.64 1.74 2ys2A11 LEU 26 HB3 0.09 0.05 0.10 -0.04 1.64 1.84 2ys2A11 LEU 26 HG 0.09 0.23 -0.02 -0.04 1.64 1.90 2ys2A11 LEU 26 HD13 0.12 -0.03 -0.02 -0.04 0.93 0.97 2ys2A11 LEU 26 HD23 -0.00 0.09 -0.13 -0.04 0.89 0.81 2ys2A11 CYS 27 H 0.16 -0.12 0.12 -0.55 8.50 8.12 2ys2A11 CYS 27 HA 0.11 0.24 0.48 -0.75 4.58 4.66 2ys2A11 CYS 27 HB2 0.10 0.03 -0.09 -0.04 2.97 2.96 2ys2A11 CYS 27 HB3 0.08 0.28 -0.64 -0.04 2.97 2.65 2ys2A11 CYS 28 H 0.10 -0.08 -0.14 -0.55 8.50 7.84 2ys2A11 CYS 28 HA 0.06 0.33 0.76 -0.75 4.58 4.99 2ys2A11 CYS 28 HB2 -0.01 0.10 0.11 -0.04 2.97 3.13 2ys2A11 CYS 28 HB3 -0.05 0.03 -0.06 -0.04 2.97 2.85 2ys2A11 GLN 29 H 0.11 0.07 -0.63 -0.55 8.47 7.48 2ys2A11 GLN 29 HA 0.09 0.26 -0.01 -0.75 4.36 3.95 2ys2A11 GLN 29 HB2 0.06 0.07 -0.26 -0.04 2.15 1.97 2ys2A11 GLN 29 HB3 0.05 0.02 0.10 -0.04 2.02 2.14 2ys2A11 GLN 29 HG2 0.07 0.01 -0.22 -0.04 2.40 2.21 2ys2A11 GLN 29 HG3 0.05 0.00 -0.08 -0.04 2.39 2.32 2ys2A11 GLN 29 HE21 0.06 0.13 0.04 -0.04 6.97 7.16 2ys2A11 GLN 29 HE22 0.04 -0.03 0.09 -0.04 7.69 7.75 2ys2A11 GLN 30 H 0.21 -0.20 -0.71 -0.55 8.47 7.22 2ys2A11 GLN 30 HA 0.12 0.20 0.65 -0.75 4.36 4.58 2ys2A11 GLN 30 HB2 0.17 -0.16 0.00 -0.04 2.15 2.13 2ys2A11 GLN 30 HB3 0.24 -0.02 -0.06 -0.04 2.02 2.14 2ys2A11 GLN 30 HG2 0.07 0.07 -0.02 -0.04 2.40 2.48 2ys2A11 GLN 30 HG3 0.05 0.02 -0.05 -0.04 2.39 2.36 2ys2A11 GLN 30 HE21 0.07 -0.16 -0.07 -0.04 6.97 6.77 2ys2A11 GLN 30 HE22 0.02 0.21 -0.10 -0.04 7.69 7.78 2ys2A11 SER 31 H 0.11 0.28 0.12 -0.55 8.46 8.42 2ys2A11 SER 31 HA 0.14 0.10 0.64 -0.75 4.49 4.62 2ys2A11 SER 31 HB2 0.06 0.06 0.25 -0.04 3.95 4.28 2ys2A11 SER 31 HB3 0.05 0.06 0.10 -0.04 3.93 4.10 2ys2A11 CYS 32 H 0.29 0.26 -0.91 -0.55 8.50 7.59 2ys2A11 CYS 32 HA 0.09 0.18 0.79 -0.75 4.58 4.89 2ys2A11 CYS 32 HB2 0.13 -0.05 -0.10 -0.04 2.97 2.91 2ys2A11 CYS 32 HB3 0.08 0.05 -0.23 -0.04 2.97 2.83 2ys2A11 LYS 33 H -0.01 0.23 -0.08 -0.55 8.42 8.01 2ys2A11 LYS 33 HA -0.61 0.01 0.27 -0.75 4.32 3.23 2ys2A11 LYS 33 HB2 -0.30 0.02 0.06 -0.04 1.87 1.61 2ys2A11 LYS 33 HB3 -0.14 -0.01 0.03 -0.04 1.79 1.63 2ys2A11 LYS 33 HG2 -0.24 0.04 -0.16 -0.04 1.46 1.06 2ys2A11 LYS 33 HG3 -0.66 -0.03 0.01 -0.04 1.46 0.73 2ys2A11 LYS 33 HD2 -0.20 -0.00 -0.02 -0.04 1.69 1.42 2ys2A11 LYS 33 HD3 -0.13 0.02 -0.05 -0.04 1.68 1.47 2ys2A11 LYS 33 HE2 -0.25 -0.02 -0.02 -0.04 2.99 2.66 2ys2A11 LYS 33 HE3 -0.12 0.00 -0.02 -0.04 2.99 2.82 2ys2A11 ALA 34 H -0.01 0.02 -0.47 -0.55 8.40 7.40 2ys2A11 ALA 34 HA 0.03 0.19 0.76 -0.75 4.34 4.57 2ys2A11 ALA 34 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2ys2A11 ALA 35 H 0.16 0.30 -0.21 -0.55 8.40 8.11 2ys2A11 ALA 35 HA 0.06 0.16 0.79 -0.75 4.34 4.60 2ys2A11 ALA 35 HB3 0.13 -0.03 -0.00 -0.04 1.41 1.46 2ys2A11 PRO 36 HA -0.03 0.06 0.36 -0.51 4.44 4.32 2ys2A11 PRO 36 HB2 -0.08 0.10 -0.07 -0.04 2.28 2.19 2ys2A11 PRO 36 HB3 -0.03 0.03 0.06 -0.04 2.02 2.03 2ys2A11 PRO 36 HG2 -0.05 0.02 -0.04 -0.04 2.03 1.92 2ys2A11 PRO 36 HG3 -0.02 0.05 0.03 -0.04 2.03 2.04 2ys2A11 PRO 36 HD2 0.02 0.05 0.16 -0.04 3.68 3.86 2ys2A11 PRO 36 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 2ys2A11 GLY 37 H -0.13 0.10 0.05 -0.55 8.43 7.90 2ys2A11 GLY 37 HA2 -0.62 -0.03 0.18 -0.51 4.01 3.04 2ys2A11 GLY 37 HA3 -0.29 0.01 0.13 -0.51 4.01 3.34 2ys2A11 CYS 38 H -0.76 0.06 0.10 -0.55 8.50 7.35 2ys2A11 CYS 38 HA -0.37 0.20 0.57 -0.75 4.58 4.22 2ys2A11 CYS 38 HB2 -0.34 0.04 0.00 -0.04 2.97 2.63 2ys2A11 CYS 38 HB3 -0.24 0.07 0.05 -0.04 2.97 2.81 2ys2A11 THR 39 H -0.45 0.14 0.10 -0.55 8.28 7.53 2ys2A11 THR 39 HA -0.91 0.03 0.48 -0.75 4.39 3.23 2ys2A11 THR 39 HB -0.52 0.03 0.28 -0.04 4.32 4.07 2ys2A11 THR 39 HG23 0.07 0.00 -0.03 -0.04 1.22 1.22 2ys2A11 LEU 40 H -0.95 0.34 0.38 -0.55 8.37 7.60 2ys2A11 LEU 40 HA -0.23 0.19 0.82 -0.75 4.35 4.38 2ys2A11 LEU 40 HB2 -0.16 -0.04 0.09 -0.04 1.64 1.49 2ys2A11 LEU 40 HB3 -0.25 0.05 -0.17 -0.04 1.64 1.23 2ys2A11 LEU 40 HG -0.48 0.31 0.10 -0.04 1.64 1.53 2ys2A11 LEU 40 HD13 -0.16 -0.02 -0.19 -0.04 0.93 0.52 2ys2A11 LEU 40 HD23 -0.19 -0.00 -0.02 -0.04 0.89 0.64 2ys2A11 TRP 41 H -0.81 0.01 0.10 -0.55 7.97 6.72 2ys2A11 TRP 41 HA -0.02 0.10 0.50 -0.75 4.62 4.45 2ys2A11 TRP 41 HB2 -0.00 0.00 0.14 -0.04 3.23 3.33 2ys2A11 TRP 41 HB3 -0.02 0.06 0.12 -0.04 3.23 3.35 2ys2A11 TRP 41 HD1 -0.06 0.04 -0.06 -0.04 7.22 7.10 2ys2A11 TRP 41 HE1 -0.05 0.00 0.02 -0.04 10.20 10.13 2ys2A11 TRP 41 HE3 -0.01 0.02 0.04 -0.04 7.59 7.59 2ys2A11 TRP 41 HZ2 -0.02 -0.01 0.01 -0.04 7.44 7.37 2ys2A11 TRP 41 HZ3 -0.01 0.03 0.02 -0.04 7.13 7.12 2ys2A11 TRP 41 HH2 -0.01 0.06 0.01 -0.04 7.19 7.21 2ys2A11 GLU 42 H 0.11 0.53 0.20 -0.55 8.60 8.89 2ys2A11 GLU 42 HA 0.13 0.17 0.85 -0.75 4.29 4.68 2ys2A11 GLU 42 HB2 0.04 0.08 0.09 -0.04 2.09 2.25 2ys2A11 GLU 42 HB3 0.05 -0.01 0.16 -0.04 1.99 2.15 2ys2A11 GLU 42 HG2 0.05 -0.08 -0.58 -0.04 2.34 1.69 2ys2A11 GLU 42 HG3 -0.00 0.02 -0.10 -0.04 2.34 2.22 2ys2A11 ALA 43 H 0.14 0.15 -0.34 -0.55 8.40 7.80 2ys2A11 ALA 43 HA 0.06 0.28 0.79 -0.75 4.34 4.72 2ys2A11 ALA 43 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 2ys2A11 TYR 44 H 0.17 0.11 -0.35 -0.55 8.29 7.67 2ys2A11 TYR 44 HA -0.01 0.17 0.64 -0.75 4.56 4.62 2ys2A11 TYR 44 HB2 -0.02 0.01 0.01 -0.04 3.06 3.01 2ys2A11 TYR 44 HB3 -0.01 -0.01 0.03 -0.04 2.98 2.95 2ys2A11 TYR 44 HD2 -0.03 -0.00 -0.11 -0.04 7.15 6.97 2ys2A11 TYR 44 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.75 2ys2A11 SER 45 H 0.14 0.07 -0.07 -0.55 8.46 8.05 2ys2A11 SER 45 HA -0.01 0.16 0.82 -0.75 4.49 4.70 2ys2A11 SER 45 HB2 0.05 0.03 0.06 -0.04 3.95 4.04 2ys2A11 SER 45 HB3 0.13 -0.02 0.02 -0.04 3.93 4.02 2ys2A11 GLY 46 H -0.04 0.22 -0.16 -0.55 8.43 7.91 2ys2A11 GLY 46 HA2 -0.01 0.02 0.31 -0.51 4.01 3.83 2ys2A11 GLY 46 HA3 0.00 0.08 0.50 -0.51 4.01 4.08 2ys2A11 PRO 47 HA -0.04 0.11 0.41 -0.51 4.44 4.41 2ys2A11 PRO 47 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.21 2ys2A11 PRO 47 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2ys2A11 PRO 47 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.97 2ys2A11 PRO 47 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2ys2A11 PRO 47 HD2 -0.02 0.12 0.14 -0.04 3.68 3.88 2ys2A11 PRO 47 HD3 -0.04 0.06 0.15 -0.04 3.65 3.78 2ys2A11 SER 48 H -0.02 0.16 0.10 -0.55 8.46 8.15 2ys2A11 SER 48 HA -0.01 0.17 0.90 -0.75 4.49 4.80 2ys2A11 SER 48 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 2ys2A11 SER 48 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.88 2ys2A11 SER 49 H -0.01 0.24 -0.08 -0.55 8.46 8.06 2ys2A11 SER 49 HA -0.01 0.05 0.51 -0.75 4.49 4.29 2ys2A11 SER 49 HB2 -0.01 -0.04 -0.16 -0.04 3.95 3.70 2ys2A11 SER 49 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 2ys2A11 GLY 50 H -0.01 0.18 0.00 -0.55 8.43 8.06 2ys2A11 GLY 50 HA2 -0.00 0.05 0.20 -0.51 4.01 3.74 2ys2A11 GLY 50 HA3 -0.01 0.14 0.28 -0.51 4.01 3.92