============================================================================= 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 7.083 -1.676 1.525 -99.200 -91.000 TYR 15 0.840 1.568 0.906 -4.749 -99.200 -91.000 HIS 16 0.900 -3.328 6.846 -4.421 -99.200 -91.000 PHE 19 1.000 6.138 9.565 -8.419 -99.200 -91.000 PHE 20 1.000 -2.262 15.874 -5.871 -99.200 -91.000 PHE 25 1.000 -2.501 11.049 -5.706 -99.200 -91.000 TRP 41 1.040 -3.118 -5.899 -1.805 -99.200 -91.000 TRP6 41 1.020 -1.766 -5.046 -3.542 -99.200 -91.000 TYR 44 0.840 -15.978 -11.634 -8.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A2 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.59 2ys2A2 GLY 1 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.60 2ys2A2 SER 2 H -0.00 0.06 0.07 -0.55 8.46 8.04 2ys2A2 SER 2 HA -0.00 0.07 0.54 -0.75 4.49 4.35 2ys2A2 SER 2 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 2ys2A2 SER 2 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 2ys2A2 SER 3 H -0.00 0.19 0.21 -0.55 8.46 8.31 2ys2A2 SER 3 HA -0.00 0.16 0.90 -0.75 4.49 4.79 2ys2A2 SER 3 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 2ys2A2 SER 3 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.86 2ys2A2 GLY 4 H -0.00 0.12 0.10 -0.55 8.43 8.10 2ys2A2 GLY 4 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2ys2A2 GLY 4 HA3 0.00 -0.00 0.36 -0.51 4.01 3.85 2ys2A2 SER 5 H -0.00 0.14 0.30 -0.55 8.46 8.36 2ys2A2 SER 5 HA -0.00 0.12 0.95 -0.75 4.49 4.80 2ys2A2 SER 5 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.97 2ys2A2 SER 5 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 2ys2A2 SER 6 H -0.01 0.07 0.14 -0.55 8.46 8.12 2ys2A2 SER 6 HA -0.00 -0.04 0.35 -0.75 4.49 4.04 2ys2A2 SER 6 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 2ys2A2 SER 6 HB3 -0.02 0.04 0.06 -0.04 3.93 3.96 2ys2A2 GLY 7 H 0.00 -0.00 0.13 -0.55 8.43 8.02 2ys2A2 GLY 7 HA2 -0.01 0.12 0.42 -0.51 4.01 4.03 2ys2A2 GLY 7 HA3 -0.00 -0.06 0.43 -0.51 4.01 3.87 2ys2A2 ASN 8 H -0.01 0.04 0.13 -0.55 8.53 8.15 2ys2A2 ASN 8 HA -0.03 0.13 0.46 -0.75 4.76 4.56 2ys2A2 ASN 8 HB2 -0.00 -0.06 0.11 -0.04 2.88 2.89 2ys2A2 ASN 8 HB3 -0.01 0.08 0.04 -0.04 2.79 2.86 2ys2A2 ASN 8 HD21 0.00 -0.03 0.06 -0.04 7.03 7.03 2ys2A2 ASN 8 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2ys2A2 PRO 9 HA -0.24 0.09 0.44 -0.51 4.44 4.22 2ys2A2 PRO 9 HB2 -0.13 -0.07 0.02 -0.04 2.28 2.06 2ys2A2 PRO 9 HB3 -0.13 0.10 0.11 -0.04 2.02 2.05 2ys2A2 PRO 9 HG2 -0.05 -0.05 0.16 -0.04 2.03 2.05 2ys2A2 PRO 9 HG3 -0.07 0.08 0.11 -0.04 2.03 2.11 2ys2A2 PRO 9 HD2 -0.04 0.05 0.24 -0.04 3.68 3.90 2ys2A2 PRO 9 HD3 -0.05 0.22 0.21 -0.04 3.65 3.99 2ys2A2 HIS 10 H -0.69 0.19 0.11 -0.55 8.41 7.48 2ys2A2 HIS 10 HA 0.02 0.08 0.53 -0.75 4.63 4.52 2ys2A2 HIS 10 HB2 0.01 0.08 0.19 -0.04 3.26 3.50 2ys2A2 HIS 10 HB3 0.01 0.02 0.09 -0.04 3.20 3.27 2ys2A2 HIS 10 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 2ys2A2 HIS 10 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 2ys2A2 LEU 11 H -0.00 0.22 -0.90 -0.55 8.37 7.14 2ys2A2 LEU 11 HA 0.12 0.14 0.44 -0.75 4.35 4.30 2ys2A2 LEU 11 HB2 -0.08 -0.03 -0.01 -0.04 1.64 1.48 2ys2A2 LEU 11 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.56 2ys2A2 LEU 11 HG -0.27 0.06 -0.26 -0.04 1.64 1.12 2ys2A2 LEU 11 HD13 -0.23 -0.00 -0.02 -0.04 0.93 0.63 2ys2A2 LEU 11 HD23 -0.22 -0.01 -0.05 -0.04 0.89 0.57 2ys2A2 LEU 12 H 0.09 0.07 -0.02 -0.55 8.37 7.96 2ys2A2 LEU 12 HA 0.38 0.04 0.34 -0.75 4.35 4.35 2ys2A2 LEU 12 HB2 0.11 -0.08 0.13 -0.04 1.64 1.76 2ys2A2 LEU 12 HB3 0.14 0.01 -0.00 -0.04 1.64 1.75 2ys2A2 LEU 12 HG 0.04 -0.03 0.09 -0.04 1.64 1.70 2ys2A2 LEU 12 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 2ys2A2 LEU 12 HD23 0.07 0.01 0.00 -0.04 0.89 0.93 2ys2A2 VAL 13 H 0.14 -0.03 -0.14 -0.55 8.24 7.66 2ys2A2 VAL 13 HA 0.07 -0.11 0.35 -0.75 4.13 3.69 2ys2A2 VAL 13 HB 0.05 0.09 0.02 -0.04 2.12 2.24 2ys2A2 VAL 13 HG13 0.06 -0.02 0.04 -0.04 0.97 1.01 2ys2A2 VAL 13 HG23 0.12 0.02 -0.07 -0.04 0.95 0.98 2ys2A2 LYS 14 H -0.02 -0.07 0.21 -0.55 8.42 7.99 2ys2A2 LYS 14 HA -0.15 0.21 0.51 -0.75 4.32 4.13 2ys2A2 LYS 14 HB2 -0.14 -0.15 0.14 -0.04 1.87 1.68 2ys2A2 LYS 14 HB3 -0.29 0.01 0.26 -0.04 1.79 1.73 2ys2A2 LYS 14 HG2 -0.42 0.18 0.19 -0.04 1.46 1.37 2ys2A2 LYS 14 HG3 -0.18 -0.03 0.15 -0.04 1.46 1.37 2ys2A2 LYS 14 HD2 -0.13 -0.11 0.04 -0.04 1.69 1.45 2ys2A2 LYS 14 HD3 -0.22 0.14 -0.03 -0.04 1.68 1.54 2ys2A2 LYS 14 HE2 -0.12 -0.02 -0.01 -0.04 2.99 2.81 2ys2A2 LYS 14 HE3 -0.18 0.01 0.05 -0.04 2.99 2.82 2ys2A2 TYR 15 H -0.24 0.32 0.29 -0.55 8.29 8.11 2ys2A2 TYR 15 HA -0.17 0.05 0.47 -0.75 4.56 4.15 2ys2A2 TYR 15 HB2 -0.09 -0.05 0.16 -0.04 3.06 3.04 2ys2A2 TYR 15 HB3 -0.06 0.30 -0.36 -0.04 2.98 2.81 2ys2A2 TYR 15 HD2 -0.08 0.07 -0.10 -0.04 7.15 7.00 2ys2A2 TYR 15 HE2 0.05 0.00 -0.12 -0.04 6.85 6.75 2ys2A2 HIS 16 H -0.06 0.25 0.20 -0.55 8.41 8.25 2ys2A2 HIS 16 HA -0.53 0.04 1.00 -0.75 4.63 4.38 2ys2A2 HIS 16 HB2 -0.32 0.11 0.21 -0.04 3.26 3.21 2ys2A2 HIS 16 HB3 -0.51 -0.07 0.05 -0.04 3.20 2.62 2ys2A2 HIS 16 HD2 -0.25 0.06 -0.04 -0.04 6.97 6.70 2ys2A2 HIS 16 HE1 -0.31 0.10 -0.17 -0.04 7.75 7.32 2ys2A2 SER 17 H -0.40 0.14 0.12 -0.55 8.46 7.77 2ys2A2 SER 17 HA -0.05 0.19 0.55 -0.75 4.49 4.41 2ys2A2 SER 17 HB2 -0.02 0.05 0.22 -0.04 3.95 4.16 2ys2A2 SER 17 HB3 -0.18 0.05 0.09 -0.04 3.93 3.85 2ys2A2 GLY 18 H -0.15 0.44 -0.77 -0.55 8.43 7.41 2ys2A2 GLY 18 HA2 0.03 0.17 0.44 -0.51 4.01 4.13 2ys2A2 GLY 18 HA3 0.04 -0.14 0.27 -0.51 4.01 3.67 2ys2A2 PHE 19 H 0.37 0.16 0.16 -0.55 8.34 8.48 2ys2A2 PHE 19 HA 0.24 0.25 0.91 -0.75 4.62 5.27 2ys2A2 PHE 19 HB2 0.08 0.01 -0.01 -0.04 3.15 3.19 2ys2A2 PHE 19 HB3 0.10 0.03 0.05 -0.04 3.06 3.19 2ys2A2 PHE 19 HD2 0.08 -0.02 -0.00 -0.04 7.28 7.29 2ys2A2 PHE 19 HE2 0.06 0.02 -0.04 -0.04 7.38 7.38 2ys2A2 PHE 19 HZ 0.06 0.02 -0.04 -0.04 7.32 7.32 2ys2A2 PHE 20 H 0.35 0.18 0.10 -0.55 8.34 8.42 2ys2A2 PHE 20 HA -0.26 0.19 0.65 -0.75 4.62 4.44 2ys2A2 PHE 20 HB2 -0.50 0.01 0.02 -0.04 3.15 2.63 2ys2A2 PHE 20 HB3 -0.18 -0.01 0.16 -0.04 3.06 2.99 2ys2A2 PHE 20 HD2 -1.28 -0.05 -0.21 -0.04 7.28 5.70 2ys2A2 PHE 20 HE2 -0.30 0.06 -0.21 -0.04 7.38 6.89 2ys2A2 PHE 20 HZ -0.17 0.27 -0.23 -0.04 7.32 7.14 2ys2A2 VAL 21 H -0.26 0.64 0.25 -0.55 8.24 8.32 2ys2A2 VAL 21 HA -0.12 0.10 0.96 -0.75 4.13 4.31 2ys2A2 VAL 21 HB -0.06 0.07 -0.00 -0.04 2.12 2.08 2ys2A2 VAL 21 HG13 -0.06 -0.04 -0.02 -0.04 0.97 0.80 2ys2A2 VAL 21 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.63 2ys2A2 ASP 22 H -0.13 0.14 0.15 -0.55 8.40 8.01 2ys2A2 ASP 22 HA -0.11 0.02 0.33 -0.75 4.63 4.12 2ys2A2 ASP 22 HB2 -0.13 0.21 -0.29 -0.04 2.71 2.46 2ys2A2 ASP 22 HB3 -0.11 0.03 0.24 -0.04 2.70 2.81 2ys2A2 GLY 23 H -0.25 0.04 -0.15 -0.55 8.43 7.53 2ys2A2 GLY 23 HA2 -0.08 -0.02 0.22 -0.51 4.01 3.62 2ys2A2 GLY 23 HA3 -0.10 0.05 0.34 -0.51 4.01 3.78 2ys2A2 LYS 24 H -0.99 0.14 -0.79 -0.55 8.42 6.23 2ys2A2 LYS 24 HA -0.49 0.12 0.49 -0.75 4.32 3.69 2ys2A2 LYS 24 HB2 -0.24 0.10 -0.17 -0.04 1.87 1.53 2ys2A2 LYS 24 HB3 -0.14 0.02 -0.11 -0.04 1.79 1.51 2ys2A2 LYS 24 HG2 -0.06 -0.09 0.03 -0.04 1.46 1.30 2ys2A2 LYS 24 HG3 -0.12 0.10 -0.22 -0.04 1.46 1.19 2ys2A2 LYS 24 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 2ys2A2 LYS 24 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.58 2ys2A2 LYS 24 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 2ys2A2 LYS 24 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2ys2A2 PHE 25 H 0.02 0.47 -0.03 -0.55 8.34 8.25 2ys2A2 PHE 25 HA -0.00 0.21 0.58 -0.75 4.62 4.65 2ys2A2 PHE 25 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 2ys2A2 PHE 25 HB3 -0.03 -0.42 0.08 -0.04 3.06 2.65 2ys2A2 PHE 25 HD2 0.02 0.04 -0.32 -0.04 7.28 6.98 2ys2A2 PHE 25 HE2 -0.15 0.11 -0.07 -0.04 7.38 7.23 2ys2A2 PHE 25 HZ -0.26 0.16 0.04 -0.04 7.32 7.23 2ys2A2 LEU 26 H 0.28 0.05 0.20 -0.55 8.37 8.35 2ys2A2 LEU 26 HA 0.06 0.29 0.90 -0.75 4.35 4.85 2ys2A2 LEU 26 HB2 0.15 -0.15 0.13 -0.04 1.64 1.73 2ys2A2 LEU 26 HB3 0.08 0.06 0.15 -0.04 1.64 1.88 2ys2A2 LEU 26 HG 0.12 0.24 -0.03 -0.04 1.64 1.93 2ys2A2 LEU 26 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 2ys2A2 LEU 26 HD23 -0.01 0.08 -0.19 -0.04 0.89 0.74 2ys2A2 CYS 27 H 0.09 -0.13 0.09 -0.55 8.50 7.99 2ys2A2 CYS 27 HA 0.01 0.32 0.69 -0.75 4.58 4.84 2ys2A2 CYS 27 HB2 -0.09 0.04 -0.09 -0.04 2.97 2.80 2ys2A2 CYS 27 HB3 -0.05 0.14 -0.75 -0.04 2.97 2.28 2ys2A2 CYS 28 H -0.01 -0.05 0.01 -0.55 8.50 7.90 2ys2A2 CYS 28 HA -0.01 0.35 0.82 -0.75 4.58 4.98 2ys2A2 CYS 28 HB2 0.00 0.09 0.15 -0.04 2.97 3.17 2ys2A2 CYS 28 HB3 -0.04 0.05 -0.00 -0.04 2.97 2.94 2ys2A2 GLN 29 H 0.06 0.01 -0.50 -0.55 8.47 7.50 2ys2A2 GLN 29 HA 0.06 0.27 0.07 -0.75 4.36 4.01 2ys2A2 GLN 29 HB2 0.02 0.11 -0.24 -0.04 2.15 2.00 2ys2A2 GLN 29 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 2ys2A2 GLN 29 HG2 0.02 -0.02 -0.35 -0.04 2.40 2.00 2ys2A2 GLN 29 HG3 0.01 0.01 -0.11 -0.04 2.39 2.26 2ys2A2 GLN 29 HE21 0.00 -0.05 0.00 -0.04 6.97 6.88 2ys2A2 GLN 29 HE22 -0.00 0.07 0.04 -0.04 7.69 7.75 2ys2A2 GLN 30 H 0.16 -0.23 -0.83 -0.55 8.47 7.02 2ys2A2 GLN 30 HA 0.10 0.13 0.54 -0.75 4.36 4.38 2ys2A2 GLN 30 HB2 0.21 -0.11 -0.03 -0.04 2.15 2.18 2ys2A2 GLN 30 HB3 0.18 -0.01 -0.06 -0.04 2.02 2.09 2ys2A2 GLN 30 HG2 0.06 0.03 0.02 -0.04 2.40 2.47 2ys2A2 GLN 30 HG3 0.05 0.11 -0.04 -0.04 2.39 2.47 2ys2A2 GLN 30 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2ys2A2 GLN 30 HE22 0.01 0.11 -0.01 -0.04 7.69 7.76 2ys2A2 SER 31 H 0.10 0.16 0.19 -0.55 8.46 8.36 2ys2A2 SER 31 HA 0.13 0.20 0.59 -0.75 4.49 4.65 2ys2A2 SER 31 HB2 0.05 0.06 0.14 -0.04 3.95 4.16 2ys2A2 SER 31 HB3 0.06 -0.06 0.08 -0.04 3.93 3.97 2ys2A2 CYS 32 H 0.12 0.02 -0.07 -0.55 8.50 8.02 2ys2A2 CYS 32 HA 0.03 0.06 0.44 -0.75 4.58 4.36 2ys2A2 CYS 32 HB2 0.08 -0.01 0.07 -0.04 2.97 3.08 2ys2A2 CYS 32 HB3 0.04 0.00 -0.16 -0.04 2.97 2.82 2ys2A2 LYS 33 H -0.16 0.24 0.21 -0.55 8.42 8.15 2ys2A2 LYS 33 HA -0.65 0.07 0.28 -0.75 4.32 3.27 2ys2A2 LYS 33 HB2 -0.71 0.07 0.12 -0.04 1.87 1.30 2ys2A2 LYS 33 HB3 -0.34 -0.00 -0.01 -0.04 1.79 1.40 2ys2A2 LYS 33 HG2 -1.68 -0.02 0.01 -0.04 1.46 -0.27 2ys2A2 LYS 33 HG3 -0.95 0.00 -0.01 -0.04 1.46 0.47 2ys2A2 LYS 33 HD2 -0.22 0.03 -0.15 -0.04 1.69 1.31 2ys2A2 LYS 33 HD3 -0.29 -0.02 -0.00 -0.04 1.68 1.33 2ys2A2 LYS 33 HE2 -0.19 -0.00 -0.02 -0.04 2.99 2.73 2ys2A2 LYS 33 HE3 -0.22 -0.01 -0.07 -0.04 2.99 2.66 2ys2A2 ALA 34 H -0.06 0.03 -0.31 -0.55 8.40 7.51 2ys2A2 ALA 34 HA 0.02 0.20 0.61 -0.75 4.34 4.41 2ys2A2 ALA 34 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 2ys2A2 ALA 35 H 0.13 0.32 -0.82 -0.55 8.40 7.48 2ys2A2 ALA 35 HA 0.06 0.11 0.56 -0.75 4.34 4.32 2ys2A2 ALA 35 HB3 0.11 -0.03 -0.02 -0.04 1.41 1.43 2ys2A2 PRO 36 HA -0.06 0.03 0.37 -0.51 4.44 4.27 2ys2A2 PRO 36 HB2 -0.11 0.11 -0.11 -0.04 2.28 2.12 2ys2A2 PRO 36 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 2ys2A2 PRO 36 HG2 -0.04 0.03 0.03 -0.04 2.03 2.00 2ys2A2 PRO 36 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2ys2A2 PRO 36 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 2ys2A2 PRO 36 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 2ys2A2 GLY 37 H -0.27 0.11 0.04 -0.55 8.43 7.76 2ys2A2 GLY 37 HA2 -1.65 -0.10 0.10 -0.51 4.01 1.85 2ys2A2 GLY 37 HA3 -0.55 -0.04 0.29 -0.51 4.01 3.19 2ys2A2 CYS 38 H -0.80 -0.01 0.15 -0.55 8.50 7.29 2ys2A2 CYS 38 HA -0.19 0.11 0.35 -0.75 4.58 4.09 2ys2A2 CYS 38 HB2 -0.13 0.05 0.02 -0.04 2.97 2.87 2ys2A2 CYS 38 HB3 -0.08 -0.01 0.12 -0.04 2.97 2.96 2ys2A2 THR 39 H -0.48 0.03 -0.32 -0.55 8.28 6.96 2ys2A2 THR 39 HA -0.27 0.02 0.50 -0.75 4.39 3.89 2ys2A2 THR 39 HB -0.37 0.02 -0.03 -0.04 4.32 3.91 2ys2A2 THR 39 HG23 -0.30 -0.04 0.03 -0.04 1.22 0.88 2ys2A2 LEU 40 H -0.26 0.19 0.23 -0.55 8.37 7.98 2ys2A2 LEU 40 HA -0.69 0.14 0.94 -0.75 4.35 3.98 2ys2A2 LEU 40 HB2 -0.23 0.12 -0.13 -0.04 1.64 1.36 2ys2A2 LEU 40 HB3 -0.15 -0.05 0.03 -0.04 1.64 1.44 2ys2A2 LEU 40 HG -0.26 0.01 0.06 -0.04 1.64 1.41 2ys2A2 LEU 40 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.73 2ys2A2 LEU 40 HD23 -0.08 -0.04 -0.09 -0.04 0.89 0.64 2ys2A2 TRP 41 H -0.90 0.18 0.10 -0.55 7.97 6.81 2ys2A2 TRP 41 HA 0.01 0.02 0.42 -0.75 4.62 4.31 2ys2A2 TRP 41 HB2 0.01 -0.03 0.08 -0.04 3.23 3.25 2ys2A2 TRP 41 HB3 0.01 0.00 0.02 -0.04 3.23 3.22 2ys2A2 TRP 41 HD1 0.01 -0.07 0.04 -0.04 7.22 7.16 2ys2A2 TRP 41 HE1 0.02 0.29 0.13 -0.04 10.20 10.60 2ys2A2 TRP 41 HE3 0.02 -0.02 -0.11 -0.04 7.59 7.45 2ys2A2 TRP 41 HZ2 0.06 0.35 0.03 -0.04 7.44 7.84 2ys2A2 TRP 41 HZ3 0.07 -0.04 -0.09 -0.04 7.13 7.03 2ys2A2 TRP 41 HH2 0.15 -0.04 -0.05 -0.04 7.19 7.22 2ys2A2 GLU 42 H 0.23 0.21 0.23 -0.55 8.60 8.72 2ys2A2 GLU 42 HA 0.12 0.07 0.88 -0.75 4.29 4.61 2ys2A2 GLU 42 HB2 0.07 0.03 0.10 -0.04 2.09 2.25 2ys2A2 GLU 42 HB3 0.07 -0.05 -0.04 -0.04 1.99 1.92 2ys2A2 GLU 42 HG2 0.04 -0.07 -0.03 -0.04 2.34 2.24 2ys2A2 GLU 42 HG3 0.03 0.16 -0.59 -0.04 2.34 1.90 2ys2A2 ALA 43 H 0.11 0.05 0.14 -0.55 8.40 8.17 2ys2A2 ALA 43 HA 0.09 0.27 0.89 -0.75 4.34 4.83 2ys2A2 ALA 43 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2ys2A2 TYR 44 H 0.14 0.00 0.16 -0.55 8.29 8.04 2ys2A2 TYR 44 HA 0.02 0.03 0.32 -0.75 4.56 4.16 2ys2A2 TYR 44 HB2 0.02 -0.06 -0.17 -0.04 3.06 2.81 2ys2A2 TYR 44 HB3 0.02 0.21 0.06 -0.04 2.98 3.23 2ys2A2 TYR 44 HD2 0.01 -0.00 0.06 -0.04 7.15 7.18 2ys2A2 TYR 44 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.80 2ys2A2 SER 45 H 0.00 -0.07 -0.16 -0.55 8.46 7.68 2ys2A2 SER 45 HA -0.04 0.22 0.67 -0.75 4.49 4.59 2ys2A2 SER 45 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.91 2ys2A2 SER 45 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 2ys2A2 GLY 46 H -0.07 -0.02 0.07 -0.55 8.43 7.87 2ys2A2 GLY 46 HA2 -0.11 0.24 0.77 -0.51 4.01 4.40 2ys2A2 GLY 46 HA3 -0.06 0.05 0.27 -0.51 4.01 3.76 2ys2A2 PRO 47 HA -0.06 -0.00 0.44 -0.51 4.44 4.31 2ys2A2 PRO 47 HB2 -0.02 0.05 -0.08 -0.04 2.28 2.19 2ys2A2 PRO 47 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 2ys2A2 PRO 47 HG2 -0.03 0.05 0.07 -0.04 2.03 2.09 2ys2A2 PRO 47 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 2ys2A2 PRO 47 HD2 -0.05 0.10 0.21 -0.04 3.68 3.90 2ys2A2 PRO 47 HD3 -0.07 0.17 0.17 -0.04 3.65 3.88 2ys2A2 SER 48 H -0.01 -0.00 0.18 -0.55 8.46 8.08 2ys2A2 SER 48 HA -0.00 0.28 0.91 -0.75 4.49 4.92 2ys2A2 SER 48 HB2 0.01 0.08 -0.04 -0.04 3.95 3.96 2ys2A2 SER 48 HB3 0.02 -0.12 0.16 -0.04 3.93 3.94 2ys2A2 SER 49 H 0.01 0.02 0.17 -0.55 8.46 8.12 2ys2A2 SER 49 HA 0.01 0.02 0.33 -0.75 4.49 4.10 2ys2A2 SER 49 HB2 0.00 0.14 -0.30 -0.04 3.95 3.75 2ys2A2 SER 49 HB3 0.00 0.05 0.22 -0.04 3.93 4.16 2ys2A2 GLY 50 H 0.01 -0.06 -0.32 -0.55 8.43 7.52 2ys2A2 GLY 50 HA2 0.01 0.29 0.71 -0.51 4.01 4.51 2ys2A2 GLY 50 HA3 0.01 0.05 0.07 -0.51 4.01 3.63