============================================================================= 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 -5.657 3.968 7.715 -99.200 -91.000 TYR 15 0.840 0.953 -0.030 -4.231 -99.200 -91.000 HIS 16 0.900 -3.169 6.824 -4.532 -99.200 -91.000 PHE 19 1.000 6.109 9.625 -9.312 -99.200 -91.000 PHE 20 1.000 -1.905 15.964 -5.753 -99.200 -91.000 PHE 25 1.000 -2.212 10.913 -5.673 -99.200 -91.000 TRP 41 1.040 -9.994 -6.585 -2.466 -99.200 -91.000 TRP6 41 1.020 -8.324 -6.769 -0.809 -99.200 -91.000 TYR 44 0.840 -17.647 -11.122 -9.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A4 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2ys2A4 GLY 1 HA3 0.00 -0.08 0.23 -0.51 4.01 3.65 2ys2A4 SER 2 H 0.00 0.21 0.14 -0.55 8.46 8.26 2ys2A4 SER 2 HA 0.00 0.13 0.52 -0.75 4.49 4.39 2ys2A4 SER 2 HB2 0.00 0.11 -0.28 -0.04 3.95 3.74 2ys2A4 SER 2 HB3 0.00 -0.01 -0.14 -0.04 3.93 3.74 2ys2A4 SER 3 H 0.00 0.16 0.13 -0.55 8.46 8.21 2ys2A4 SER 3 HA 0.00 0.10 0.68 -0.75 4.49 4.52 2ys2A4 SER 3 HB2 0.00 0.03 0.10 -0.04 3.95 4.05 2ys2A4 SER 3 HB3 0.00 0.01 0.19 -0.04 3.93 4.09 2ys2A4 GLY 4 H 0.00 0.20 0.14 -0.55 8.43 8.23 2ys2A4 GLY 4 HA2 0.00 0.18 0.72 -0.51 4.01 4.41 2ys2A4 GLY 4 HA3 0.00 0.03 0.37 -0.51 4.01 3.91 2ys2A4 SER 5 H 0.01 0.24 -0.56 -0.55 8.46 7.59 2ys2A4 SER 5 HA 0.01 0.07 0.54 -0.75 4.49 4.35 2ys2A4 SER 5 HB2 0.01 -0.09 -0.14 -0.04 3.95 3.68 2ys2A4 SER 5 HB3 0.01 0.03 -0.10 -0.04 3.93 3.82 2ys2A4 SER 6 H 0.01 0.16 0.09 -0.55 8.46 8.17 2ys2A4 SER 6 HA 0.01 0.16 0.84 -0.75 4.49 4.74 2ys2A4 SER 6 HB2 0.01 0.02 -0.01 -0.04 3.95 3.93 2ys2A4 SER 6 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2ys2A4 GLY 7 H 0.01 0.13 0.12 -0.55 8.43 8.14 2ys2A4 GLY 7 HA2 0.02 -0.00 0.41 -0.51 4.01 3.93 2ys2A4 GLY 7 HA3 0.02 0.04 0.37 -0.51 4.01 3.93 2ys2A4 ASN 8 H 0.02 0.09 0.29 -0.55 8.53 8.39 2ys2A4 ASN 8 HA 0.04 0.06 0.35 -0.75 4.76 4.45 2ys2A4 ASN 8 HB2 0.02 0.01 0.17 -0.04 2.88 3.03 2ys2A4 ASN 8 HB3 0.09 -0.17 0.11 -0.04 2.79 2.78 2ys2A4 ASN 8 HD21 -0.15 -0.06 0.07 -0.04 7.03 6.85 2ys2A4 ASN 8 HD22 -0.05 0.01 0.06 -0.04 7.74 7.71 2ys2A4 PRO 9 HA 0.03 0.14 0.41 -0.51 4.44 4.51 2ys2A4 PRO 9 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 2ys2A4 PRO 9 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2ys2A4 PRO 9 HG2 0.19 -0.01 0.04 -0.04 2.03 2.21 2ys2A4 PRO 9 HG3 0.07 0.04 0.07 -0.04 2.03 2.18 2ys2A4 PRO 9 HD2 0.15 0.05 0.24 -0.04 3.68 4.08 2ys2A4 PRO 9 HD3 0.07 0.16 0.18 -0.04 3.65 4.02 2ys2A4 HIS 10 H 0.30 -0.00 -0.39 -0.55 8.41 7.77 2ys2A4 HIS 10 HA -0.01 0.04 0.45 -0.75 4.63 4.35 2ys2A4 HIS 10 HB2 -0.01 0.02 0.02 -0.04 3.26 3.26 2ys2A4 HIS 10 HB3 -0.02 -0.08 -0.09 -0.04 3.20 2.96 2ys2A4 HIS 10 HD2 -0.04 0.00 -0.03 -0.04 6.97 6.85 2ys2A4 HIS 10 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2ys2A4 LEU 11 H 0.01 0.07 0.18 -0.55 8.37 8.08 2ys2A4 LEU 11 HA 0.04 0.24 0.68 -0.75 4.35 4.55 2ys2A4 LEU 11 HB2 0.01 0.07 0.08 -0.04 1.64 1.76 2ys2A4 LEU 11 HB3 0.00 -0.07 0.14 -0.04 1.64 1.67 2ys2A4 LEU 11 HG 0.04 0.01 -0.20 -0.04 1.64 1.46 2ys2A4 LEU 11 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 2ys2A4 LEU 11 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2ys2A4 LEU 12 H 0.03 0.00 -0.00 -0.55 8.37 7.85 2ys2A4 LEU 12 HA 0.04 0.29 0.83 -0.75 4.35 4.76 2ys2A4 LEU 12 HB2 -0.13 0.03 0.18 -0.04 1.64 1.67 2ys2A4 LEU 12 HB3 0.00 0.04 0.02 -0.04 1.64 1.67 2ys2A4 LEU 12 HG -0.04 -0.05 0.01 -0.04 1.64 1.52 2ys2A4 LEU 12 HD13 -0.18 0.01 0.02 -0.04 0.93 0.74 2ys2A4 LEU 12 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.81 2ys2A4 VAL 13 H 0.06 0.20 -0.61 -0.55 8.24 7.34 2ys2A4 VAL 13 HA -0.01 -0.07 0.32 -0.75 4.13 3.62 2ys2A4 VAL 13 HB 0.04 0.01 -0.02 -0.04 2.12 2.11 2ys2A4 VAL 13 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 2ys2A4 VAL 13 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 2ys2A4 LYS 14 H -0.08 0.04 0.22 -0.55 8.42 8.05 2ys2A4 LYS 14 HA 0.00 0.25 0.89 -0.75 4.32 4.71 2ys2A4 LYS 14 HB2 -0.19 -0.11 0.14 -0.04 1.87 1.67 2ys2A4 LYS 14 HB3 -0.24 -0.11 0.18 -0.04 1.79 1.58 2ys2A4 LYS 14 HG2 -0.13 0.25 -0.11 -0.04 1.46 1.43 2ys2A4 LYS 14 HG3 -0.21 0.03 0.05 -0.04 1.46 1.29 2ys2A4 LYS 14 HD2 -0.18 -0.07 -0.05 -0.04 1.69 1.35 2ys2A4 LYS 14 HD3 -0.06 0.07 -0.04 -0.04 1.68 1.61 2ys2A4 LYS 14 HE2 -0.31 0.16 -0.00 -0.04 2.99 2.79 2ys2A4 LYS 14 HE3 -0.46 -0.07 0.07 -0.04 2.99 2.50 2ys2A4 TYR 15 H -0.25 0.19 0.19 -0.55 8.29 7.87 2ys2A4 TYR 15 HA -0.10 0.21 0.85 -0.75 4.56 4.77 2ys2A4 TYR 15 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 2ys2A4 TYR 15 HB3 -0.04 0.07 -0.19 -0.04 2.98 2.78 2ys2A4 TYR 15 HD2 -0.02 0.09 -0.24 -0.04 7.15 6.94 2ys2A4 TYR 15 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.71 2ys2A4 HIS 16 H 0.16 0.25 0.19 -0.55 8.41 8.47 2ys2A4 HIS 16 HA -0.26 0.05 0.99 -0.75 4.63 4.65 2ys2A4 HIS 16 HB2 -0.08 0.09 0.18 -0.04 3.26 3.41 2ys2A4 HIS 16 HB3 -0.21 -0.03 0.05 -0.04 3.20 2.96 2ys2A4 HIS 16 HD2 -0.23 0.08 -0.07 -0.04 6.97 6.70 2ys2A4 HIS 16 HE1 -0.35 0.11 -0.18 -0.04 7.75 7.29 2ys2A4 SER 17 H -0.07 0.13 0.13 -0.55 8.46 8.11 2ys2A4 SER 17 HA 0.12 0.21 0.68 -0.75 4.49 4.75 2ys2A4 SER 17 HB2 0.05 0.06 0.18 -0.04 3.95 4.20 2ys2A4 SER 17 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 2ys2A4 GLY 18 H 0.02 0.28 -0.61 -0.55 8.43 7.57 2ys2A4 GLY 18 HA2 -0.35 0.19 0.51 -0.51 4.01 3.85 2ys2A4 GLY 18 HA3 -0.03 -0.16 0.34 -0.51 4.01 3.66 2ys2A4 PHE 19 H -0.06 0.11 0.15 -0.55 8.34 8.00 2ys2A4 PHE 19 HA 0.20 0.26 0.84 -0.75 4.62 5.17 2ys2A4 PHE 19 HB2 0.05 0.02 0.00 -0.04 3.15 3.17 2ys2A4 PHE 19 HB3 0.06 -0.01 0.13 -0.04 3.06 3.20 2ys2A4 PHE 19 HD2 0.07 0.03 -0.02 -0.04 7.28 7.31 2ys2A4 PHE 19 HE2 0.05 0.03 -0.04 -0.04 7.38 7.39 2ys2A4 PHE 19 HZ 0.04 0.03 -0.04 -0.04 7.32 7.31 2ys2A4 PHE 20 H 0.24 0.21 0.11 -0.55 8.34 8.35 2ys2A4 PHE 20 HA -0.43 0.20 0.86 -0.75 4.62 4.49 2ys2A4 PHE 20 HB2 -0.84 0.02 -0.09 -0.04 3.15 2.21 2ys2A4 PHE 20 HB3 -0.25 0.01 0.13 -0.04 3.06 2.90 2ys2A4 PHE 20 HD2 -1.06 0.00 -0.21 -0.04 7.28 5.97 2ys2A4 PHE 20 HE2 -0.16 -0.00 -0.24 -0.04 7.38 6.94 2ys2A4 PHE 20 HZ -0.10 0.11 -0.36 -0.04 7.32 6.93 2ys2A4 VAL 21 H -0.45 0.81 0.23 -0.55 8.24 8.28 2ys2A4 VAL 21 HA -0.18 0.11 0.89 -0.75 4.13 4.20 2ys2A4 VAL 21 HB -0.10 0.07 -0.05 -0.04 2.12 2.00 2ys2A4 VAL 21 HG13 -0.07 0.02 -0.03 -0.04 0.97 0.84 2ys2A4 VAL 21 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 2ys2A4 ASP 22 H -0.15 0.15 0.13 -0.55 8.40 7.98 2ys2A4 ASP 22 HA -0.11 0.03 0.32 -0.75 4.63 4.11 2ys2A4 ASP 22 HB2 -0.14 0.20 -0.03 -0.04 2.71 2.69 2ys2A4 ASP 22 HB3 -0.09 0.02 0.14 -0.04 2.70 2.73 2ys2A4 GLY 23 H -0.27 0.02 -0.25 -0.55 8.43 7.38 2ys2A4 GLY 23 HA2 -0.03 -0.04 0.17 -0.51 4.01 3.60 2ys2A4 GLY 23 HA3 -0.05 0.06 0.31 -0.51 4.01 3.82 2ys2A4 LYS 24 H -1.22 0.18 -0.53 -0.55 8.42 6.30 2ys2A4 LYS 24 HA -0.20 0.02 0.43 -0.75 4.32 3.82 2ys2A4 LYS 24 HB2 -0.07 -0.06 -0.22 -0.04 1.87 1.48 2ys2A4 LYS 24 HB3 -0.12 0.13 -0.21 -0.04 1.79 1.55 2ys2A4 LYS 24 HG2 -0.22 0.19 -0.14 -0.04 1.46 1.24 2ys2A4 LYS 24 HG3 -0.18 -0.00 -0.20 -0.04 1.46 1.04 2ys2A4 LYS 24 HD2 -0.07 -0.08 -0.07 -0.04 1.69 1.43 2ys2A4 LYS 24 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.48 2ys2A4 LYS 24 HE2 -0.07 0.09 -0.07 -0.04 2.99 2.89 2ys2A4 LYS 24 HE3 -0.07 -0.05 -0.01 -0.04 2.99 2.82 2ys2A4 PHE 25 H 0.15 0.61 0.09 -0.55 8.34 8.64 2ys2A4 PHE 25 HA -0.02 0.27 0.74 -0.75 4.62 4.86 2ys2A4 PHE 25 HB2 -0.02 -0.09 0.12 -0.04 3.15 3.12 2ys2A4 PHE 25 HB3 -0.05 -0.33 0.12 -0.04 3.06 2.77 2ys2A4 PHE 25 HD2 0.02 0.08 -0.12 -0.04 7.28 7.22 2ys2A4 PHE 25 HE2 -0.07 0.15 -0.11 -0.04 7.38 7.31 2ys2A4 PHE 25 HZ -0.15 0.12 -0.01 -0.04 7.32 7.24 2ys2A4 LEU 26 H 0.24 0.17 0.26 -0.55 8.37 8.49 2ys2A4 LEU 26 HA 0.04 0.30 0.90 -0.75 4.35 4.83 2ys2A4 LEU 26 HB2 0.07 -0.16 0.14 -0.04 1.64 1.65 2ys2A4 LEU 26 HB3 0.04 0.07 0.07 -0.04 1.64 1.78 2ys2A4 LEU 26 HG 0.01 0.13 -0.11 -0.04 1.64 1.63 2ys2A4 LEU 26 HD13 0.05 0.07 -0.18 -0.04 0.93 0.83 2ys2A4 LEU 26 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 2ys2A4 CYS 27 H 0.11 -0.09 0.12 -0.55 8.50 8.10 2ys2A4 CYS 27 HA 0.01 0.25 0.52 -0.75 4.58 4.61 2ys2A4 CYS 27 HB2 -0.01 0.07 -0.08 -0.04 2.97 2.92 2ys2A4 CYS 27 HB3 -0.01 0.17 -0.43 -0.04 2.97 2.66 2ys2A4 CYS 28 H 0.03 -0.05 -0.06 -0.55 8.50 7.88 2ys2A4 CYS 28 HA 0.01 0.35 0.79 -0.75 4.58 4.98 2ys2A4 CYS 28 HB2 0.01 0.10 0.13 -0.04 2.97 3.18 2ys2A4 CYS 28 HB3 -0.00 0.05 -0.02 -0.04 2.97 2.95 2ys2A4 GLN 29 H 0.06 0.06 -0.69 -0.55 8.47 7.35 2ys2A4 GLN 29 HA 0.06 0.35 0.09 -0.75 4.36 4.10 2ys2A4 GLN 29 HB2 0.03 0.03 -0.35 -0.04 2.15 1.82 2ys2A4 GLN 29 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 2ys2A4 GLN 29 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 2ys2A4 GLN 29 HG3 0.01 0.07 -0.00 -0.04 2.39 2.43 2ys2A4 GLN 29 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 2ys2A4 GLN 29 HE22 0.02 0.35 0.06 -0.04 7.69 8.08 2ys2A4 GLN 30 H 0.16 -0.18 -0.57 -0.55 8.47 7.33 2ys2A4 GLN 30 HA 0.10 0.22 0.74 -0.75 4.36 4.66 2ys2A4 GLN 30 HB2 0.10 -0.15 0.03 -0.04 2.15 2.08 2ys2A4 GLN 30 HB3 0.16 -0.03 -0.05 -0.04 2.02 2.06 2ys2A4 GLN 30 HG2 0.06 0.03 0.01 -0.04 2.40 2.45 2ys2A4 GLN 30 HG3 0.05 0.27 -0.06 -0.04 2.39 2.61 2ys2A4 GLN 30 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 2ys2A4 GLN 30 HE22 0.00 0.17 -0.02 -0.04 7.69 7.81 2ys2A4 SER 31 H 0.10 0.25 0.12 -0.55 8.46 8.39 2ys2A4 SER 31 HA 0.16 0.16 0.77 -0.75 4.49 4.82 2ys2A4 SER 31 HB2 0.06 -0.03 0.22 -0.04 3.95 4.16 2ys2A4 SER 31 HB3 0.07 0.02 0.29 -0.04 3.93 4.27 2ys2A4 CYS 32 H 0.35 0.31 -0.61 -0.55 8.50 8.00 2ys2A4 CYS 32 HA 0.10 0.17 0.72 -0.75 4.58 4.82 2ys2A4 CYS 32 HB2 0.10 0.04 -0.29 -0.04 2.97 2.78 2ys2A4 CYS 32 HB3 0.13 -0.06 -0.03 -0.04 2.97 2.96 2ys2A4 LYS 33 H -0.06 0.24 -0.00 -0.55 8.42 8.05 2ys2A4 LYS 33 HA -0.70 0.04 0.28 -0.75 4.32 3.19 2ys2A4 LYS 33 HB2 -0.32 0.02 0.08 -0.04 1.87 1.61 2ys2A4 LYS 33 HB3 -0.14 0.01 0.01 -0.04 1.79 1.63 2ys2A4 LYS 33 HG2 -0.19 0.04 -0.08 -0.04 1.46 1.18 2ys2A4 LYS 33 HG3 -0.53 -0.02 0.04 -0.04 1.46 0.91 2ys2A4 LYS 33 HD2 -0.16 -0.00 -0.01 -0.04 1.69 1.48 2ys2A4 LYS 33 HD3 -0.11 0.02 -0.04 -0.04 1.68 1.51 2ys2A4 LYS 33 HE2 -0.14 0.01 -0.00 -0.04 2.99 2.81 2ys2A4 LYS 33 HE3 -0.18 -0.01 -0.00 -0.04 2.99 2.75 2ys2A4 ALA 34 H 0.01 -0.00 -0.62 -0.55 8.40 7.25 2ys2A4 ALA 34 HA 0.06 0.23 0.84 -0.75 4.34 4.72 2ys2A4 ALA 34 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 2ys2A4 ALA 35 H 0.18 0.55 -0.28 -0.55 8.40 8.31 2ys2A4 ALA 35 HA 0.08 0.05 0.35 -0.75 4.34 4.06 2ys2A4 ALA 35 HB3 0.08 0.00 0.00 -0.04 1.41 1.46 2ys2A4 PRO 36 HA -0.05 0.03 0.41 -0.51 4.44 4.32 2ys2A4 PRO 36 HB2 -0.08 0.10 -0.07 -0.04 2.28 2.19 2ys2A4 PRO 36 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 2ys2A4 PRO 36 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2ys2A4 PRO 36 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2ys2A4 PRO 36 HD2 0.04 0.03 0.16 -0.04 3.68 3.87 2ys2A4 PRO 36 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 2ys2A4 GLY 37 H -0.21 0.13 0.10 -0.55 8.43 7.89 2ys2A4 GLY 37 HA2 -1.07 -0.04 0.17 -0.51 4.01 2.57 2ys2A4 GLY 37 HA3 -0.41 -0.06 0.26 -0.51 4.01 3.30 2ys2A4 CYS 38 H -0.61 0.02 0.17 -0.55 8.50 7.52 2ys2A4 CYS 38 HA -0.14 0.17 0.42 -0.75 4.58 4.29 2ys2A4 CYS 38 HB2 -0.08 0.09 0.00 -0.04 2.97 2.95 2ys2A4 CYS 38 HB3 -0.04 0.00 0.11 -0.04 2.97 3.00 2ys2A4 THR 39 H -0.40 0.04 -0.13 -0.55 8.28 7.25 2ys2A4 THR 39 HA -0.17 0.04 0.33 -0.75 4.39 3.83 2ys2A4 THR 39 HB -0.29 0.02 0.01 -0.04 4.32 4.02 2ys2A4 THR 39 HG23 -0.86 0.03 0.05 -0.04 1.22 0.40 2ys2A4 LEU 40 H -0.23 0.13 -0.59 -0.55 8.37 7.13 2ys2A4 LEU 40 HA -0.20 -0.10 0.30 -0.75 4.35 3.60 2ys2A4 LEU 40 HB2 -0.37 -0.05 0.08 -0.04 1.64 1.25 2ys2A4 LEU 40 HB3 -0.24 0.00 0.09 -0.04 1.64 1.45 2ys2A4 LEU 40 HG -0.14 0.11 -0.09 -0.04 1.64 1.48 2ys2A4 LEU 40 HD13 -0.17 0.01 -0.32 -0.04 0.93 0.41 2ys2A4 LEU 40 HD23 -0.15 -0.06 -0.12 -0.04 0.89 0.51 2ys2A4 TRP 41 H -0.38 -0.00 0.18 -0.55 7.97 7.22 2ys2A4 TRP 41 HA -0.02 0.25 0.81 -0.75 4.62 4.90 2ys2A4 TRP 41 HB2 0.00 -0.03 0.11 -0.04 3.23 3.27 2ys2A4 TRP 41 HB3 -0.01 0.03 0.08 -0.04 3.23 3.29 2ys2A4 TRP 41 HD1 -0.00 -0.05 -0.50 -0.04 7.22 6.63 2ys2A4 TRP 41 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.05 2ys2A4 TRP 41 HE3 -0.01 0.03 0.01 -0.04 7.59 7.59 2ys2A4 TRP 41 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.36 2ys2A4 TRP 41 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.10 2ys2A4 TRP 41 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 2ys2A4 GLU 42 H 0.31 0.21 0.15 -0.55 8.60 8.72 2ys2A4 GLU 42 HA 0.13 0.10 0.79 -0.75 4.29 4.56 2ys2A4 GLU 42 HB2 0.09 -0.02 0.03 -0.04 2.09 2.15 2ys2A4 GLU 42 HB3 0.07 0.03 -0.03 -0.04 1.99 2.02 2ys2A4 GLU 42 HG2 -0.03 0.08 -0.11 -0.04 2.34 2.24 2ys2A4 GLU 42 HG3 0.01 0.05 -0.54 -0.04 2.34 1.81 2ys2A4 ALA 43 H 0.18 0.15 0.12 -0.55 8.40 8.30 2ys2A4 ALA 43 HA 0.14 0.13 0.80 -0.75 4.34 4.66 2ys2A4 ALA 43 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 2ys2A4 TYR 44 H 0.07 0.13 0.18 -0.55 8.29 8.11 2ys2A4 TYR 44 HA 0.03 0.14 0.72 -0.75 4.56 4.70 2ys2A4 TYR 44 HB2 0.02 0.03 -0.03 -0.04 3.06 3.04 2ys2A4 TYR 44 HB3 0.02 0.03 0.02 -0.04 2.98 3.01 2ys2A4 TYR 44 HD2 0.02 0.05 -0.07 -0.04 7.15 7.11 2ys2A4 TYR 44 HE2 0.00 0.03 0.03 -0.04 6.85 6.87 2ys2A4 SER 45 H 0.11 0.18 0.11 -0.55 8.46 8.31 2ys2A4 SER 45 HA -0.07 0.14 0.94 -0.75 4.49 4.75 2ys2A4 SER 45 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 2ys2A4 SER 45 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 2ys2A4 GLY 46 H 0.00 0.19 0.04 -0.55 8.43 8.12 2ys2A4 GLY 46 HA2 0.05 0.01 0.34 -0.51 4.01 3.89 2ys2A4 GLY 46 HA3 0.08 0.21 0.76 -0.51 4.01 4.55 2ys2A4 PRO 47 HA 0.09 0.07 0.47 -0.51 4.44 4.57 2ys2A4 PRO 47 HB2 0.03 -0.07 0.02 -0.04 2.28 2.22 2ys2A4 PRO 47 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 2ys2A4 PRO 47 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 2ys2A4 PRO 47 HG3 0.03 0.07 0.10 -0.04 2.03 2.18 2ys2A4 PRO 47 HD2 0.04 0.14 0.24 -0.04 3.68 4.07 2ys2A4 PRO 47 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 2ys2A4 SER 48 H 0.08 0.17 0.10 -0.55 8.46 8.27 2ys2A4 SER 48 HA -0.00 0.19 0.69 -0.75 4.49 4.62 2ys2A4 SER 48 HB2 -0.02 0.04 0.06 -0.04 3.95 4.00 2ys2A4 SER 48 HB3 -0.00 0.01 0.15 -0.04 3.93 4.05 2ys2A4 SER 49 H 0.02 0.16 -0.60 -0.55 8.46 7.50 2ys2A4 SER 49 HA 0.01 0.09 0.38 -0.75 4.49 4.21 2ys2A4 SER 49 HB2 0.01 -0.05 0.05 -0.04 3.95 3.91 2ys2A4 SER 49 HB3 0.01 0.05 -0.02 -0.04 3.93 3.92 2ys2A4 GLY 50 H 0.00 0.07 -0.17 -0.55 8.43 7.78 2ys2A4 GLY 50 HA2 -0.01 0.06 0.05 -0.51 4.01 3.60 2ys2A4 GLY 50 HA3 -0.01 0.28 0.71 -0.51 4.01 4.48