============================================================================= 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 3.118 -2.194 7.276 -99.200 -91.000 TYR 15 0.840 1.985 0.661 -4.986 -99.200 -91.000 HIS 16 0.900 -2.730 7.069 -4.385 -99.200 -91.000 PHE 19 1.000 6.257 9.142 -9.436 -99.200 -91.000 PHE 20 1.000 -1.157 16.341 -5.852 -99.200 -91.000 PHE 25 1.000 -2.709 11.350 -5.527 -99.200 -91.000 TRP 41 1.040 -5.553 -4.531 0.749 -99.200 -91.000 TRP6 41 1.020 -7.621 -5.627 0.452 -99.200 -91.000 TYR 44 0.840 -6.622 -12.700 -13.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A3 GLY 1 HA2 0.00 -0.07 0.22 -0.51 4.01 3.65 2ys2A3 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2ys2A3 SER 2 H 0.00 0.17 0.10 -0.55 8.46 8.18 2ys2A3 SER 2 HA 0.00 0.17 0.88 -0.75 4.49 4.79 2ys2A3 SER 2 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 2ys2A3 SER 2 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 2ys2A3 SER 3 H 0.00 0.13 0.13 -0.55 8.46 8.18 2ys2A3 SER 3 HA 0.00 0.01 0.34 -0.75 4.49 4.09 2ys2A3 SER 3 HB2 0.00 0.11 -0.18 -0.04 3.95 3.85 2ys2A3 SER 3 HB3 0.00 0.04 0.25 -0.04 3.93 4.18 2ys2A3 GLY 4 H 0.00 -0.05 -0.33 -0.55 8.43 7.50 2ys2A3 GLY 4 HA2 0.01 0.15 0.28 -0.51 4.01 3.94 2ys2A3 GLY 4 HA3 0.01 -0.05 0.24 -0.51 4.01 3.69 2ys2A3 SER 5 H 0.01 0.17 0.03 -0.55 8.46 8.12 2ys2A3 SER 5 HA 0.01 0.05 0.51 -0.75 4.49 4.31 2ys2A3 SER 5 HB2 0.01 0.14 -0.32 -0.04 3.95 3.73 2ys2A3 SER 5 HB3 0.01 -0.04 -0.05 -0.04 3.93 3.80 2ys2A3 SER 6 H 0.01 0.14 0.08 -0.55 8.46 8.15 2ys2A3 SER 6 HA 0.01 -0.01 0.50 -0.75 4.49 4.24 2ys2A3 SER 6 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 2ys2A3 SER 6 HB3 0.01 0.12 0.01 -0.04 3.93 4.02 2ys2A3 GLY 7 H 0.01 0.05 0.15 -0.55 8.43 8.10 2ys2A3 GLY 7 HA2 0.03 0.18 0.64 -0.51 4.01 4.35 2ys2A3 GLY 7 HA3 0.02 -0.05 0.40 -0.51 4.01 3.88 2ys2A3 ASN 8 H 0.03 0.19 0.13 -0.55 8.53 8.33 2ys2A3 ASN 8 HA 0.02 0.09 0.41 -0.75 4.76 4.53 2ys2A3 ASN 8 HB2 0.03 0.20 0.05 -0.04 2.88 3.12 2ys2A3 ASN 8 HB3 0.06 -0.09 -0.20 -0.04 2.79 2.52 2ys2A3 ASN 8 HD21 0.02 0.00 -0.01 -0.04 7.03 7.01 2ys2A3 ASN 8 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 2ys2A3 PRO 9 HA -0.06 -0.01 0.50 -0.51 4.44 4.36 2ys2A3 PRO 9 HB2 -0.00 0.15 0.06 -0.04 2.28 2.45 2ys2A3 PRO 9 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.08 2ys2A3 PRO 9 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 2ys2A3 PRO 9 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2ys2A3 PRO 9 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 2ys2A3 PRO 9 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 2ys2A3 HIS 10 H -0.14 0.09 0.24 -0.55 8.41 8.05 2ys2A3 HIS 10 HA -0.01 0.04 0.33 -0.75 4.63 4.23 2ys2A3 HIS 10 HB2 0.02 0.03 0.01 -0.04 3.26 3.28 2ys2A3 HIS 10 HB3 0.00 -0.13 0.04 -0.04 3.20 3.07 2ys2A3 HIS 10 HD2 0.01 0.00 0.00 -0.04 6.97 6.94 2ys2A3 HIS 10 HE1 0.00 0.00 0.05 -0.04 7.75 7.76 2ys2A3 LEU 11 H 0.05 0.05 0.18 -0.55 8.37 8.10 2ys2A3 LEU 11 HA -0.02 0.27 0.81 -0.75 4.35 4.65 2ys2A3 LEU 11 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 2ys2A3 LEU 11 HB3 -0.00 0.05 0.07 -0.04 1.64 1.71 2ys2A3 LEU 11 HG -0.01 0.01 -0.06 -0.04 1.64 1.53 2ys2A3 LEU 11 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 2ys2A3 LEU 11 HD23 -0.02 0.00 0.06 -0.04 0.89 0.89 2ys2A3 LEU 12 H 0.03 -0.03 0.03 -0.55 8.37 7.86 2ys2A3 LEU 12 HA 0.07 0.26 0.73 -0.75 4.35 4.66 2ys2A3 LEU 12 HB2 -0.02 0.05 0.18 -0.04 1.64 1.81 2ys2A3 LEU 12 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.63 2ys2A3 LEU 12 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 2ys2A3 LEU 12 HD13 -0.12 0.01 0.05 -0.04 0.93 0.83 2ys2A3 LEU 12 HD23 -0.07 -0.02 0.05 -0.04 0.89 0.81 2ys2A3 VAL 13 H 0.10 0.30 -0.78 -0.55 8.24 7.31 2ys2A3 VAL 13 HA 0.30 0.11 0.90 -0.75 4.13 4.68 2ys2A3 VAL 13 HB 0.20 -0.10 -0.15 -0.04 2.12 2.03 2ys2A3 VAL 13 HG13 0.07 0.03 -0.16 -0.04 0.97 0.87 2ys2A3 VAL 13 HG23 0.13 -0.01 -0.01 -0.04 0.95 1.01 2ys2A3 LYS 14 H 0.36 0.03 0.06 -0.55 8.42 8.32 2ys2A3 LYS 14 HA 0.10 0.30 0.28 -0.75 4.32 4.25 2ys2A3 LYS 14 HB2 -0.17 0.31 -0.15 -0.04 1.87 1.81 2ys2A3 LYS 14 HB3 -0.24 -0.16 0.08 -0.04 1.79 1.43 2ys2A3 LYS 14 HG2 0.07 -0.04 0.05 -0.04 1.46 1.50 2ys2A3 LYS 14 HG3 -0.02 -0.04 -0.10 -0.04 1.46 1.26 2ys2A3 LYS 14 HD2 -0.09 -0.17 -0.04 -0.04 1.69 1.34 2ys2A3 LYS 14 HD3 -0.20 0.30 -0.15 -0.04 1.68 1.59 2ys2A3 LYS 14 HE2 -0.17 0.02 -0.07 -0.04 2.99 2.73 2ys2A3 LYS 14 HE3 -0.23 -0.03 0.00 -0.04 2.99 2.70 2ys2A3 TYR 15 H 0.13 0.46 0.21 -0.55 8.29 8.55 2ys2A3 TYR 15 HA -0.13 0.10 0.68 -0.75 4.56 4.46 2ys2A3 TYR 15 HB2 -0.02 -0.07 0.12 -0.04 3.06 3.05 2ys2A3 TYR 15 HB3 -0.01 0.25 -0.20 -0.04 2.98 2.98 2ys2A3 TYR 15 HD2 -0.02 0.05 -0.02 -0.04 7.15 7.11 2ys2A3 TYR 15 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 2ys2A3 HIS 16 H -0.01 0.24 0.14 -0.55 8.41 8.24 2ys2A3 HIS 16 HA -0.38 0.00 0.83 -0.75 4.63 4.33 2ys2A3 HIS 16 HB2 -0.09 0.09 0.20 -0.04 3.26 3.41 2ys2A3 HIS 16 HB3 -0.17 -0.05 0.03 -0.04 3.20 2.97 2ys2A3 HIS 16 HD2 -0.14 0.05 -0.09 -0.04 6.97 6.74 2ys2A3 HIS 16 HE1 -0.50 0.02 -0.07 -0.04 7.75 7.15 2ys2A3 SER 17 H -0.40 0.15 0.13 -0.55 8.46 7.79 2ys2A3 SER 17 HA -0.32 0.19 0.54 -0.75 4.49 4.15 2ys2A3 SER 17 HB2 -0.13 0.04 0.20 -0.04 3.95 4.02 2ys2A3 SER 17 HB3 -0.42 0.06 0.10 -0.04 3.93 3.63 2ys2A3 GLY 18 H -0.19 0.46 -0.76 -0.55 8.43 7.39 2ys2A3 GLY 18 HA2 -0.37 0.19 0.50 -0.51 4.01 3.82 2ys2A3 GLY 18 HA3 -0.11 -0.19 0.34 -0.51 4.01 3.54 2ys2A3 PHE 19 H 0.04 0.15 0.21 -0.55 8.34 8.18 2ys2A3 PHE 19 HA 0.13 0.26 0.97 -0.75 4.62 5.23 2ys2A3 PHE 19 HB2 0.03 0.00 -0.01 -0.04 3.15 3.14 2ys2A3 PHE 19 HB3 0.05 0.04 0.05 -0.04 3.06 3.16 2ys2A3 PHE 19 HD2 0.05 0.00 -0.00 -0.04 7.28 7.29 2ys2A3 PHE 19 HE2 0.05 0.03 -0.04 -0.04 7.38 7.38 2ys2A3 PHE 19 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 2ys2A3 PHE 20 H 0.29 0.19 0.13 -0.55 8.34 8.39 2ys2A3 PHE 20 HA -0.29 0.22 0.80 -0.75 4.62 4.59 2ys2A3 PHE 20 HB2 -0.59 -0.00 0.00 -0.04 3.15 2.52 2ys2A3 PHE 20 HB3 -0.17 -0.01 0.19 -0.04 3.06 3.03 2ys2A3 PHE 20 HD2 -0.95 -0.03 -0.20 -0.04 7.28 6.05 2ys2A3 PHE 20 HE2 -0.23 0.07 -0.22 -0.04 7.38 6.95 2ys2A3 PHE 20 HZ -0.14 0.10 -0.24 -0.04 7.32 6.99 2ys2A3 VAL 21 H -0.35 0.55 0.28 -0.55 8.24 8.17 2ys2A3 VAL 21 HA -0.22 0.09 0.93 -0.75 4.13 4.17 2ys2A3 VAL 21 HB -0.09 0.05 -0.01 -0.04 2.12 2.03 2ys2A3 VAL 21 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 2ys2A3 VAL 21 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.60 2ys2A3 ASP 22 H -0.21 0.13 0.15 -0.55 8.40 7.93 2ys2A3 ASP 22 HA -0.14 0.02 0.33 -0.75 4.63 4.08 2ys2A3 ASP 22 HB2 -0.12 -0.07 -0.30 -0.04 2.71 2.17 2ys2A3 ASP 22 HB3 -0.17 0.20 0.32 -0.04 2.70 3.02 2ys2A3 GLY 23 H -0.39 0.01 -0.07 -0.55 8.43 7.43 2ys2A3 GLY 23 HA2 -0.05 -0.02 0.24 -0.51 4.01 3.66 2ys2A3 GLY 23 HA3 -0.08 0.07 0.37 -0.51 4.01 3.85 2ys2A3 LYS 24 H -1.36 0.07 -0.54 -0.55 8.42 6.03 2ys2A3 LYS 24 HA -0.09 0.09 0.33 -0.75 4.32 3.89 2ys2A3 LYS 24 HB2 -0.03 0.03 0.13 -0.04 1.87 1.96 2ys2A3 LYS 24 HB3 -0.11 0.18 -0.21 -0.04 1.79 1.60 2ys2A3 LYS 24 HG2 -0.23 0.07 -0.21 -0.04 1.46 1.05 2ys2A3 LYS 24 HG3 -0.15 0.14 -0.25 -0.04 1.46 1.16 2ys2A3 LYS 24 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.59 2ys2A3 LYS 24 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.53 2ys2A3 LYS 24 HE2 -0.09 0.02 0.02 -0.04 2.99 2.90 2ys2A3 LYS 24 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2ys2A3 PHE 25 H 0.14 0.23 0.10 -0.55 8.34 8.26 2ys2A3 PHE 25 HA -0.01 0.24 0.76 -0.75 4.62 4.86 2ys2A3 PHE 25 HB2 -0.03 -0.15 0.11 -0.04 3.15 3.04 2ys2A3 PHE 25 HB3 -0.08 -0.28 0.14 -0.04 3.06 2.79 2ys2A3 PHE 25 HD2 -0.05 -0.02 -0.16 -0.04 7.28 7.00 2ys2A3 PHE 25 HE2 -0.12 0.12 -0.00 -0.04 7.38 7.34 2ys2A3 PHE 25 HZ -0.19 0.22 0.07 -0.04 7.32 7.38 2ys2A3 LEU 26 H 0.17 -0.01 0.26 -0.55 8.37 8.25 2ys2A3 LEU 26 HA 0.03 0.32 0.94 -0.75 4.35 4.88 2ys2A3 LEU 26 HB2 0.06 -0.13 0.14 -0.04 1.64 1.67 2ys2A3 LEU 26 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 2ys2A3 LEU 26 HG 0.04 0.18 -0.01 -0.04 1.64 1.80 2ys2A3 LEU 26 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 2ys2A3 LEU 26 HD23 -0.03 0.08 -0.13 -0.04 0.89 0.77 2ys2A3 CYS 27 H 0.06 -0.15 0.16 -0.55 8.50 8.02 2ys2A3 CYS 27 HA -0.02 0.26 0.52 -0.75 4.58 4.58 2ys2A3 CYS 27 HB2 -0.08 0.04 -0.14 -0.04 2.97 2.74 2ys2A3 CYS 27 HB3 -0.09 0.29 -0.65 -0.04 2.97 2.48 2ys2A3 CYS 28 H 0.01 -0.18 -0.04 -0.55 8.50 7.74 2ys2A3 CYS 28 HA -0.02 0.32 0.83 -0.75 4.58 4.96 2ys2A3 CYS 28 HB2 -0.03 0.06 -0.05 -0.04 2.97 2.92 2ys2A3 CYS 28 HB3 -0.05 0.04 -0.01 -0.04 2.97 2.90 2ys2A3 GLN 29 H 0.09 -0.27 -0.30 -0.55 8.47 7.44 2ys2A3 GLN 29 HA 0.09 0.22 0.18 -0.75 4.36 4.09 2ys2A3 GLN 29 HB2 0.02 0.19 -0.13 -0.04 2.15 2.19 2ys2A3 GLN 29 HB3 0.02 0.01 0.14 -0.04 2.02 2.16 2ys2A3 GLN 29 HG2 0.03 -0.15 -0.44 -0.04 2.40 1.79 2ys2A3 GLN 29 HG3 0.01 0.02 -0.19 -0.04 2.39 2.19 2ys2A3 GLN 29 HE21 0.01 0.10 0.12 -0.04 6.97 7.16 2ys2A3 GLN 29 HE22 -0.01 -0.03 0.08 -0.04 7.69 7.70 2ys2A3 GLN 30 H 0.16 -0.16 -0.19 -0.55 8.47 7.73 2ys2A3 GLN 30 HA 0.06 0.21 0.51 -0.75 4.36 4.38 2ys2A3 GLN 30 HB2 0.10 -0.03 -0.02 -0.04 2.15 2.16 2ys2A3 GLN 30 HB3 0.09 -0.13 0.08 -0.04 2.02 2.03 2ys2A3 GLN 30 HG2 0.02 0.10 -0.05 -0.04 2.40 2.43 2ys2A3 GLN 30 HG3 -0.01 -0.07 -0.12 -0.04 2.39 2.15 2ys2A3 GLN 30 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.82 2ys2A3 GLN 30 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 2ys2A3 SER 31 H 0.08 0.03 0.14 -0.55 8.46 8.16 2ys2A3 SER 31 HA 0.09 0.27 0.80 -0.75 4.49 4.89 2ys2A3 SER 31 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 2ys2A3 SER 31 HB3 0.05 -0.10 0.13 -0.04 3.93 3.97 2ys2A3 CYS 32 H 0.08 -0.01 0.10 -0.55 8.50 8.12 2ys2A3 CYS 32 HA 0.07 0.05 0.38 -0.75 4.58 4.34 2ys2A3 CYS 32 HB2 0.07 -0.02 0.04 -0.04 2.97 3.02 2ys2A3 CYS 32 HB3 0.06 -0.02 -0.15 -0.04 2.97 2.82 2ys2A3 LYS 33 H 0.05 0.12 0.15 -0.55 8.42 8.18 2ys2A3 LYS 33 HA 0.01 0.15 0.42 -0.75 4.32 4.14 2ys2A3 LYS 33 HB2 -0.05 -0.07 0.14 -0.04 1.87 1.85 2ys2A3 LYS 33 HB3 -0.25 0.02 -0.02 -0.04 1.79 1.50 2ys2A3 LYS 33 HG2 -0.14 0.05 -0.04 -0.04 1.46 1.29 2ys2A3 LYS 33 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 2ys2A3 LYS 33 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 2ys2A3 LYS 33 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.53 2ys2A3 LYS 33 HE2 -0.73 -0.01 -0.04 -0.04 2.99 2.17 2ys2A3 LYS 33 HE3 -0.19 -0.01 -0.04 -0.04 2.99 2.72 2ys2A3 ALA 34 H 0.04 0.05 -0.07 -0.55 8.40 7.87 2ys2A3 ALA 34 HA 0.07 0.19 0.51 -0.75 4.34 4.36 2ys2A3 ALA 34 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2ys2A3 ALA 35 H 0.19 0.34 -1.10 -0.55 8.40 7.28 2ys2A3 ALA 35 HA 0.05 0.03 0.30 -0.75 4.34 3.96 2ys2A3 ALA 35 HB3 0.03 0.07 -0.06 -0.04 1.41 1.41 2ys2A3 PRO 36 HA -0.06 0.10 0.33 -0.51 4.44 4.29 2ys2A3 PRO 36 HB2 -0.12 0.06 -0.16 -0.04 2.28 2.02 2ys2A3 PRO 36 HB3 -0.05 0.05 0.04 -0.04 2.02 2.01 2ys2A3 PRO 36 HG2 -0.08 0.02 -0.07 -0.04 2.03 1.85 2ys2A3 PRO 36 HG3 -0.04 0.05 0.01 -0.04 2.03 2.00 2ys2A3 PRO 36 HD2 -0.01 0.02 0.14 -0.04 3.68 3.80 2ys2A3 PRO 36 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 2ys2A3 GLY 37 H -0.21 0.16 -0.07 -0.55 8.43 7.76 2ys2A3 GLY 37 HA2 -1.10 -0.04 0.00 -0.51 4.01 2.36 2ys2A3 GLY 37 HA3 -0.33 0.06 -0.13 -0.51 4.01 3.10 2ys2A3 CYS 38 H -0.76 0.18 0.18 -0.55 8.50 7.56 2ys2A3 CYS 38 HA -0.20 0.04 0.25 -0.75 4.58 3.92 2ys2A3 CYS 38 HB2 -0.12 0.06 -0.01 -0.04 2.97 2.86 2ys2A3 CYS 38 HB3 -0.09 0.00 0.09 -0.04 2.97 2.92 2ys2A3 THR 39 H -0.33 0.11 -0.26 -0.55 8.28 7.25 2ys2A3 THR 39 HA -0.15 0.03 0.52 -0.75 4.39 4.04 2ys2A3 THR 39 HB -0.34 0.10 0.27 -0.04 4.32 4.31 2ys2A3 THR 39 HG23 0.04 0.06 0.01 -0.04 1.22 1.30 2ys2A3 LEU 40 H -0.22 0.34 0.33 -0.55 8.37 8.28 2ys2A3 LEU 40 HA -0.46 0.05 0.33 -0.75 4.35 3.51 2ys2A3 LEU 40 HB2 -0.34 0.02 0.15 -0.04 1.64 1.42 2ys2A3 LEU 40 HB3 -0.86 -0.14 0.14 -0.04 1.64 0.74 2ys2A3 LEU 40 HG -0.47 -0.02 0.05 -0.04 1.64 1.16 2ys2A3 LEU 40 HD13 -0.80 -0.02 0.03 -0.04 0.93 0.10 2ys2A3 LEU 40 HD23 -0.26 0.04 0.03 -0.04 0.89 0.65 2ys2A3 TRP 41 H -1.33 0.10 0.10 -0.55 7.97 6.29 2ys2A3 TRP 41 HA 0.03 0.28 0.67 -0.75 4.62 4.85 2ys2A3 TRP 41 HB2 0.01 0.02 0.18 -0.04 3.23 3.40 2ys2A3 TRP 41 HB3 0.02 0.02 -0.11 -0.04 3.23 3.12 2ys2A3 TRP 41 HD1 0.02 -0.16 0.10 -0.04 7.22 7.13 2ys2A3 TRP 41 HE1 0.00 -0.00 0.05 -0.04 10.20 10.21 2ys2A3 TRP 41 HE3 0.00 0.05 -0.56 -0.04 7.59 7.04 2ys2A3 TRP 41 HZ2 -0.00 0.00 0.01 -0.04 7.44 7.41 2ys2A3 TRP 41 HZ3 -0.00 -0.01 -0.06 -0.04 7.13 7.01 2ys2A3 TRP 41 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 2ys2A3 GLU 42 H -0.01 0.07 -0.65 -0.55 8.60 7.46 2ys2A3 GLU 42 HA 0.31 0.09 0.51 -0.75 4.29 4.45 2ys2A3 GLU 42 HB2 0.06 0.01 0.05 -0.04 2.09 2.17 2ys2A3 GLU 42 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.91 2ys2A3 GLU 42 HG2 -0.06 -0.03 -0.11 -0.04 2.34 2.10 2ys2A3 GLU 42 HG3 0.03 0.02 -0.28 -0.04 2.34 2.07 2ys2A3 ALA 43 H 0.11 0.17 0.16 -0.55 8.40 8.30 2ys2A3 ALA 43 HA 0.11 0.17 0.73 -0.75 4.34 4.60 2ys2A3 ALA 43 HB3 0.09 0.04 -0.08 -0.04 1.41 1.42 2ys2A3 TYR 44 H 0.19 0.18 0.08 -0.55 8.29 8.19 2ys2A3 TYR 44 HA 0.02 -0.02 0.48 -0.75 4.56 4.29 2ys2A3 TYR 44 HB2 0.02 -0.01 0.13 -0.04 3.06 3.15 2ys2A3 TYR 44 HB3 0.02 0.04 0.20 -0.04 2.98 3.20 2ys2A3 TYR 44 HD2 0.01 -0.06 -0.04 -0.04 7.15 7.02 2ys2A3 TYR 44 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 2ys2A3 SER 45 H -0.18 0.07 0.33 -0.55 8.46 8.13 2ys2A3 SER 45 HA -0.04 0.22 0.94 -0.75 4.49 4.85 2ys2A3 SER 45 HB2 -0.03 -0.01 -0.00 -0.04 3.95 3.87 2ys2A3 SER 45 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 2ys2A3 GLY 46 H -0.20 -0.02 0.18 -0.55 8.43 7.85 2ys2A3 GLY 46 HA2 -0.11 0.13 0.40 -0.51 4.01 3.92 2ys2A3 GLY 46 HA3 -0.15 -0.03 0.33 -0.51 4.01 3.65 2ys2A3 PRO 47 HA -0.03 0.16 0.46 -0.51 4.44 4.51 2ys2A3 PRO 47 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.29 2ys2A3 PRO 47 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2ys2A3 PRO 47 HG2 -0.03 -0.06 0.11 -0.04 2.03 2.01 2ys2A3 PRO 47 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 2ys2A3 PRO 47 HD2 -0.07 0.06 0.19 -0.04 3.68 3.83 2ys2A3 PRO 47 HD3 -0.05 0.19 0.19 -0.04 3.65 3.94 2ys2A3 SER 48 H -0.05 0.13 -0.10 -0.55 8.46 7.90 2ys2A3 SER 48 HA 0.05 0.22 0.74 -0.75 4.49 4.74 2ys2A3 SER 48 HB2 0.02 0.03 -0.12 -0.04 3.95 3.84 2ys2A3 SER 48 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2ys2A3 SER 49 H -0.14 0.13 -0.30 -0.55 8.46 7.60 2ys2A3 SER 49 HA -0.02 0.23 0.85 -0.75 4.49 4.78 2ys2A3 SER 49 HB2 -0.05 0.08 0.02 -0.04 3.95 3.95 2ys2A3 SER 49 HB3 -0.10 -0.09 -0.01 -0.04 3.93 3.69 2ys2A3 GLY 50 H -0.05 -0.02 -0.06 -0.55 8.43 7.75 2ys2A3 GLY 50 HA2 0.31 0.07 0.11 -0.51 4.01 4.00 2ys2A3 GLY 50 HA3 0.10 0.28 0.57 -0.51 4.01 4.45