============================================================================= 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 5.112 -0.926 5.101 -99.200 -91.000 TYR 15 0.840 1.753 -0.340 -4.472 -99.200 -91.000 HIS 16 0.900 -2.605 6.755 -4.621 -99.200 -91.000 PHE 19 1.000 6.316 9.676 -10.375 -99.200 -91.000 PHE 20 1.000 -1.688 15.279 -5.571 -99.200 -91.000 PHE 25 1.000 -2.506 10.748 -5.620 -99.200 -91.000 TRP 41 1.040 -6.569 -7.471 -3.912 -99.200 -91.000 TRP6 41 1.020 -7.753 -8.993 -2.553 -99.200 -91.000 TYR 44 0.840 -18.320 -5.102 -5.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A17 GLY 1 HA2 0.00 -0.10 0.19 -0.51 4.01 3.59 2ys2A17 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 2ys2A17 SER 2 H 0.00 0.04 0.03 -0.55 8.46 7.99 2ys2A17 SER 2 HA 0.00 0.04 0.39 -0.75 4.49 4.16 2ys2A17 SER 2 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2ys2A17 SER 2 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2ys2A17 SER 3 H 0.00 0.07 0.13 -0.55 8.46 8.12 2ys2A17 SER 3 HA 0.00 0.01 0.39 -0.75 4.49 4.13 2ys2A17 SER 3 HB2 0.00 -0.00 0.21 -0.04 3.95 4.12 2ys2A17 SER 3 HB3 0.00 -0.00 0.07 -0.04 3.93 3.96 2ys2A17 GLY 4 H 0.00 0.12 0.20 -0.55 8.43 8.21 2ys2A17 GLY 4 HA2 0.00 -0.09 0.40 -0.51 4.01 3.81 2ys2A17 GLY 4 HA3 0.00 0.11 0.48 -0.51 4.01 4.09 2ys2A17 SER 5 H 0.00 0.08 0.08 -0.55 8.46 8.08 2ys2A17 SER 5 HA 0.00 0.10 0.47 -0.75 4.49 4.31 2ys2A17 SER 5 HB2 0.00 0.01 -0.00 -0.04 3.95 3.92 2ys2A17 SER 5 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 2ys2A17 SER 6 H 0.00 0.26 0.16 -0.55 8.46 8.33 2ys2A17 SER 6 HA 0.00 0.07 0.70 -0.75 4.49 4.50 2ys2A17 SER 6 HB2 0.00 0.00 0.20 -0.04 3.95 4.11 2ys2A17 SER 6 HB3 0.00 0.06 0.12 -0.04 3.93 4.07 2ys2A17 GLY 7 H 0.01 0.20 0.02 -0.55 8.43 8.11 2ys2A17 GLY 7 HA2 0.01 0.10 0.38 -0.51 4.01 3.98 2ys2A17 GLY 7 HA3 0.01 -0.06 0.34 -0.51 4.01 3.79 2ys2A17 ASN 8 H 0.02 0.09 0.03 -0.55 8.53 8.12 2ys2A17 ASN 8 HA 0.02 0.29 0.87 -0.75 4.76 5.19 2ys2A17 ASN 8 HB2 0.02 0.03 -0.01 -0.04 2.88 2.88 2ys2A17 ASN 8 HB3 0.03 -0.05 0.17 -0.04 2.79 2.90 2ys2A17 ASN 8 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 2ys2A17 ASN 8 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 2ys2A17 PRO 9 HA -0.01 -0.00 0.43 -0.51 4.44 4.34 2ys2A17 PRO 9 HB2 -0.05 0.06 -0.01 -0.04 2.28 2.23 2ys2A17 PRO 9 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 2ys2A17 PRO 9 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2ys2A17 PRO 9 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.99 2ys2A17 PRO 9 HD2 0.01 0.18 0.12 -0.04 3.68 3.95 2ys2A17 PRO 9 HD3 0.01 0.07 -0.52 -0.04 3.65 3.16 2ys2A17 HIS 10 H 0.04 0.11 0.25 -0.55 8.41 8.27 2ys2A17 HIS 10 HA 0.01 0.10 0.50 -0.75 4.63 4.48 2ys2A17 HIS 10 HB2 0.01 -0.02 0.02 -0.04 3.26 3.24 2ys2A17 HIS 10 HB3 0.01 0.06 0.11 -0.04 3.20 3.34 2ys2A17 HIS 10 HD2 0.01 0.03 0.11 -0.04 6.97 7.08 2ys2A17 HIS 10 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.68 2ys2A17 LEU 11 H 0.09 0.25 0.11 -0.55 8.37 8.28 2ys2A17 LEU 11 HA -0.00 0.06 0.69 -0.75 4.35 4.35 2ys2A17 LEU 11 HB2 -0.03 0.08 -0.05 -0.04 1.64 1.59 2ys2A17 LEU 11 HB3 0.00 0.04 -0.06 -0.04 1.64 1.59 2ys2A17 LEU 11 HG 0.03 -0.04 -0.19 -0.04 1.64 1.40 2ys2A17 LEU 11 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2ys2A17 LEU 11 HD23 0.03 0.01 -0.16 -0.04 0.89 0.72 2ys2A17 LEU 12 H 0.08 0.14 0.11 -0.55 8.37 8.16 2ys2A17 LEU 12 HA 0.09 0.03 0.32 -0.75 4.35 4.05 2ys2A17 LEU 12 HB2 0.05 0.26 0.04 -0.04 1.64 1.95 2ys2A17 LEU 12 HB3 0.07 -0.01 0.22 -0.04 1.64 1.88 2ys2A17 LEU 12 HG 0.06 -0.07 -0.10 -0.04 1.64 1.49 2ys2A17 LEU 12 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 2ys2A17 LEU 12 HD23 0.10 0.00 0.02 -0.04 0.89 0.97 2ys2A17 VAL 13 H 0.15 0.03 -0.08 -0.55 8.24 7.79 2ys2A17 VAL 13 HA 0.02 0.19 0.84 -0.75 4.13 4.43 2ys2A17 VAL 13 HB 0.00 0.11 0.01 -0.04 2.12 2.20 2ys2A17 VAL 13 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.86 2ys2A17 VAL 13 HG23 0.15 -0.02 -0.08 -0.04 0.95 0.96 2ys2A17 LYS 14 H -0.05 0.10 0.16 -0.55 8.42 8.07 2ys2A17 LYS 14 HA -0.19 0.13 0.54 -0.75 4.32 4.05 2ys2A17 LYS 14 HB2 -0.14 -0.08 0.13 -0.04 1.87 1.75 2ys2A17 LYS 14 HB3 -0.24 -0.02 0.01 -0.04 1.79 1.49 2ys2A17 LYS 14 HG2 -0.20 0.08 -0.04 -0.04 1.46 1.26 2ys2A17 LYS 14 HG3 -0.20 0.09 0.10 -0.04 1.46 1.41 2ys2A17 LYS 14 HD2 -0.19 0.01 0.02 -0.04 1.69 1.48 2ys2A17 LYS 14 HD3 -0.11 -0.10 0.08 -0.04 1.68 1.51 2ys2A17 LYS 14 HE2 -0.14 -0.04 0.03 -0.04 2.99 2.80 2ys2A17 LYS 14 HE3 -0.19 0.02 0.01 -0.04 2.99 2.79 2ys2A17 TYR 15 H -0.56 0.28 0.23 -0.55 8.29 7.69 2ys2A17 TYR 15 HA -0.15 0.17 0.68 -0.75 4.56 4.50 2ys2A17 TYR 15 HB2 -0.04 -0.05 0.11 -0.04 3.06 3.04 2ys2A17 TYR 15 HB3 -0.05 0.13 -0.17 -0.04 2.98 2.85 2ys2A17 TYR 15 HD2 -0.02 0.06 -0.38 -0.04 7.15 6.76 2ys2A17 TYR 15 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.72 2ys2A17 HIS 16 H 0.19 0.25 0.17 -0.55 8.41 8.47 2ys2A17 HIS 16 HA -0.09 0.05 1.04 -0.75 4.63 4.87 2ys2A17 HIS 16 HB2 -0.06 0.07 0.22 -0.04 3.26 3.45 2ys2A17 HIS 16 HB3 -0.18 0.04 0.13 -0.04 3.20 3.15 2ys2A17 HIS 16 HD2 -0.17 0.06 -0.04 -0.04 6.97 6.78 2ys2A17 HIS 16 HE1 -0.35 0.11 -0.01 -0.04 7.75 7.45 2ys2A17 SER 17 H 0.08 0.15 0.15 -0.55 8.46 8.29 2ys2A17 SER 17 HA 0.09 0.18 0.58 -0.75 4.49 4.58 2ys2A17 SER 17 HB2 0.05 0.05 0.21 -0.04 3.95 4.22 2ys2A17 SER 17 HB3 0.15 0.02 0.09 -0.04 3.93 4.15 2ys2A17 GLY 18 H 0.01 0.27 -0.81 -0.55 8.43 7.36 2ys2A17 GLY 18 HA2 -0.35 0.15 0.50 -0.51 4.01 3.80 2ys2A17 GLY 18 HA3 -0.06 -0.10 0.27 -0.51 4.01 3.61 2ys2A17 PHE 19 H -0.33 0.14 0.13 -0.55 8.34 7.72 2ys2A17 PHE 19 HA 0.18 0.18 0.53 -0.75 4.62 4.75 2ys2A17 PHE 19 HB2 0.07 0.01 0.00 -0.04 3.15 3.19 2ys2A17 PHE 19 HB3 0.09 0.00 0.13 -0.04 3.06 3.25 2ys2A17 PHE 19 HD2 0.06 0.02 0.01 -0.04 7.28 7.33 2ys2A17 PHE 19 HE2 0.04 0.03 -0.01 -0.04 7.38 7.40 2ys2A17 PHE 19 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 2ys2A17 PHE 20 H 0.36 0.18 0.11 -0.55 8.34 8.44 2ys2A17 PHE 20 HA -0.10 0.23 1.08 -0.75 4.62 5.07 2ys2A17 PHE 20 HB2 -0.34 -0.01 -0.06 -0.04 3.15 2.69 2ys2A17 PHE 20 HB3 -0.10 -0.04 0.18 -0.04 3.06 3.06 2ys2A17 PHE 20 HD2 -1.73 -0.07 -0.14 -0.04 7.28 5.30 2ys2A17 PHE 20 HE2 -0.38 0.13 -0.13 -0.04 7.38 6.96 2ys2A17 PHE 20 HZ -0.20 0.08 -0.28 -0.04 7.32 6.88 2ys2A17 VAL 21 H -0.27 0.40 0.14 -0.55 8.24 7.95 2ys2A17 VAL 21 HA -0.09 0.16 0.88 -0.75 4.13 4.33 2ys2A17 VAL 21 HB -0.04 -0.06 0.13 -0.04 2.12 2.10 2ys2A17 VAL 21 HG13 0.03 -0.05 -0.31 -0.04 0.97 0.60 2ys2A17 VAL 21 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.70 2ys2A17 ASP 22 H -0.09 0.14 0.13 -0.55 8.40 8.03 2ys2A17 ASP 22 HA -0.08 0.02 0.32 -0.75 4.63 4.13 2ys2A17 ASP 22 HB2 -0.08 -0.06 -0.11 -0.04 2.71 2.42 2ys2A17 ASP 22 HB3 -0.12 0.15 0.01 -0.04 2.70 2.70 2ys2A17 GLY 23 H -0.16 -0.02 -0.33 -0.55 8.43 7.37 2ys2A17 GLY 23 HA2 -0.07 -0.03 0.20 -0.51 4.01 3.59 2ys2A17 GLY 23 HA3 -0.09 0.02 0.33 -0.51 4.01 3.76 2ys2A17 LYS 24 H -1.03 0.25 -0.33 -0.55 8.42 6.75 2ys2A17 LYS 24 HA -0.53 0.25 0.28 -0.75 4.32 3.57 2ys2A17 LYS 24 HB2 -0.14 -0.18 -0.11 -0.04 1.87 1.39 2ys2A17 LYS 24 HB3 -0.19 0.21 -0.28 -0.04 1.79 1.49 2ys2A17 LYS 24 HG2 -0.21 0.13 -0.22 -0.04 1.46 1.12 2ys2A17 LYS 24 HG3 -0.21 0.00 -0.39 -0.04 1.46 0.82 2ys2A17 LYS 24 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 2ys2A17 LYS 24 HD3 -0.08 -0.01 -0.07 -0.04 1.68 1.48 2ys2A17 LYS 24 HE2 -0.06 0.09 -0.09 -0.04 2.99 2.89 2ys2A17 LYS 24 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2ys2A17 PHE 25 H -0.07 0.07 0.08 -0.55 8.34 7.86 2ys2A17 PHE 25 HA -0.11 0.30 0.95 -0.75 4.62 5.00 2ys2A17 PHE 25 HB2 -0.05 -0.25 0.22 -0.04 3.15 3.04 2ys2A17 PHE 25 HB3 -0.07 -0.33 0.22 -0.04 3.06 2.84 2ys2A17 PHE 25 HD2 0.03 0.09 -0.02 -0.04 7.28 7.34 2ys2A17 PHE 25 HE2 0.00 0.05 -0.02 -0.04 7.38 7.36 2ys2A17 PHE 25 HZ -0.13 0.09 0.03 -0.04 7.32 7.27 2ys2A17 LEU 26 H 0.23 0.36 0.22 -0.55 8.37 8.63 2ys2A17 LEU 26 HA 0.05 0.29 0.84 -0.75 4.35 4.77 2ys2A17 LEU 26 HB2 0.09 -0.13 0.12 -0.04 1.64 1.67 2ys2A17 LEU 26 HB3 0.05 0.07 0.06 -0.04 1.64 1.78 2ys2A17 LEU 26 HG 0.19 -0.05 -0.06 -0.04 1.64 1.67 2ys2A17 LEU 26 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 2ys2A17 LEU 26 HD23 0.05 0.11 -0.39 -0.04 0.89 0.61 2ys2A17 CYS 27 H 0.08 -0.08 0.10 -0.55 8.50 8.05 2ys2A17 CYS 27 HA 0.01 0.30 0.69 -0.75 4.58 4.83 2ys2A17 CYS 27 HB2 0.02 0.05 -0.07 -0.04 2.97 2.93 2ys2A17 CYS 27 HB3 -0.00 0.17 -0.60 -0.04 2.97 2.50 2ys2A17 CYS 28 H 0.04 -0.18 0.03 -0.55 8.50 7.84 2ys2A17 CYS 28 HA 0.03 0.32 0.84 -0.75 4.58 5.02 2ys2A17 CYS 28 HB2 0.06 0.08 -0.03 -0.04 2.97 3.03 2ys2A17 CYS 28 HB3 0.03 0.04 -0.01 -0.04 2.97 2.99 2ys2A17 GLN 29 H 0.14 -0.28 -0.22 -0.55 8.47 7.56 2ys2A17 GLN 29 HA 0.06 0.15 0.31 -0.75 4.36 4.14 2ys2A17 GLN 29 HB2 0.03 0.17 -0.05 -0.04 2.15 2.26 2ys2A17 GLN 29 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2ys2A17 GLN 29 HG2 0.01 -0.00 -0.11 -0.04 2.40 2.25 2ys2A17 GLN 29 HG3 0.03 0.20 -0.18 -0.04 2.39 2.40 2ys2A17 GLN 29 HE21 0.02 0.07 -0.20 -0.04 6.97 6.83 2ys2A17 GLN 29 HE22 0.02 0.06 -0.30 -0.04 7.69 7.44 2ys2A17 GLN 30 H 0.30 -0.08 -0.12 -0.55 8.47 8.02 2ys2A17 GLN 30 HA 0.10 0.14 0.64 -0.75 4.36 4.48 2ys2A17 GLN 30 HB2 0.37 -0.05 0.06 -0.04 2.15 2.49 2ys2A17 GLN 30 HB3 0.20 -0.03 -0.06 -0.04 2.02 2.08 2ys2A17 GLN 30 HG2 0.09 0.07 -0.05 -0.04 2.40 2.46 2ys2A17 GLN 30 HG3 0.11 -0.07 -0.13 -0.04 2.39 2.26 2ys2A17 GLN 30 HE21 0.11 -0.10 -0.07 -0.04 6.97 6.86 2ys2A17 GLN 30 HE22 0.08 0.11 -0.09 -0.04 7.69 7.75 2ys2A17 SER 31 H 0.06 0.16 0.20 -0.55 8.46 8.33 2ys2A17 SER 31 HA 0.01 0.19 0.40 -0.75 4.49 4.33 2ys2A17 SER 31 HB2 0.02 0.02 0.19 -0.04 3.95 4.14 2ys2A17 SER 31 HB3 0.04 -0.09 0.08 -0.04 3.93 3.92 2ys2A17 CYS 32 H 0.09 -0.05 -0.26 -0.55 8.50 7.74 2ys2A17 CYS 32 HA 0.07 0.06 0.38 -0.75 4.58 4.34 2ys2A17 CYS 32 HB2 0.11 0.00 -0.14 -0.04 2.97 2.91 2ys2A17 CYS 32 HB3 0.07 -0.07 -0.03 -0.04 2.97 2.90 2ys2A17 LYS 33 H 0.04 0.03 0.11 -0.55 8.42 8.05 2ys2A17 LYS 33 HA -0.14 0.26 0.80 -0.75 4.32 4.49 2ys2A17 LYS 33 HB2 -0.10 0.07 0.02 -0.04 1.87 1.82 2ys2A17 LYS 33 HB3 -0.13 -0.06 0.10 -0.04 1.79 1.66 2ys2A17 LYS 33 HG2 -0.61 -0.00 -0.08 -0.04 1.46 0.73 2ys2A17 LYS 33 HG3 -1.52 0.03 -0.03 -0.04 1.46 -0.10 2ys2A17 LYS 33 HD2 -0.26 0.01 -0.02 -0.04 1.69 1.37 2ys2A17 LYS 33 HD3 -0.20 -0.02 -0.04 -0.04 1.68 1.39 2ys2A17 LYS 33 HE2 -0.54 0.00 -0.02 -0.04 2.99 2.39 2ys2A17 LYS 33 HE3 -0.19 -0.00 -0.02 -0.04 2.99 2.73 2ys2A17 ALA 34 H 0.00 0.03 0.07 -0.55 8.40 7.96 2ys2A17 ALA 34 HA 0.04 0.19 0.54 -0.75 4.34 4.35 2ys2A17 ALA 34 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2ys2A17 ALA 35 H 0.18 0.25 -1.13 -0.55 8.40 7.16 2ys2A17 ALA 35 HA 0.08 0.09 0.43 -0.75 4.34 4.19 2ys2A17 ALA 35 HB3 0.17 0.01 -0.17 -0.04 1.41 1.38 2ys2A17 PRO 36 HA -0.01 0.05 0.37 -0.51 4.44 4.34 2ys2A17 PRO 36 HB2 -0.05 0.13 -0.09 -0.04 2.28 2.22 2ys2A17 PRO 36 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2ys2A17 PRO 36 HG2 0.00 0.04 -0.03 -0.04 2.03 2.00 2ys2A17 PRO 36 HG3 -0.00 0.03 0.02 -0.04 2.03 2.05 2ys2A17 PRO 36 HD2 0.06 0.03 0.13 -0.04 3.68 3.85 2ys2A17 PRO 36 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 2ys2A17 GLY 37 H -0.13 0.09 0.05 -0.55 8.43 7.90 2ys2A17 GLY 37 HA2 -0.80 -0.04 0.23 -0.51 4.01 2.88 2ys2A17 GLY 37 HA3 -0.35 0.02 0.15 -0.51 4.01 3.32 2ys2A17 CYS 38 H -0.51 0.03 0.13 -0.55 8.50 7.60 2ys2A17 CYS 38 HA -0.08 0.15 0.44 -0.75 4.58 4.34 2ys2A17 CYS 38 HB2 -0.02 0.06 0.02 -0.04 2.97 2.99 2ys2A17 CYS 38 HB3 0.04 0.01 0.08 -0.04 2.97 3.06 2ys2A17 THR 39 H -0.26 0.06 0.06 -0.55 8.28 7.59 2ys2A17 THR 39 HA -0.12 0.04 0.42 -0.75 4.39 3.97 2ys2A17 THR 39 HB -0.57 -0.02 0.28 -0.04 4.32 3.97 2ys2A17 THR 39 HG23 -0.31 0.01 -0.06 -0.04 1.22 0.82 2ys2A17 LEU 40 H -0.06 0.33 0.41 -0.55 8.37 8.50 2ys2A17 LEU 40 HA -0.12 0.01 0.52 -0.75 4.35 4.01 2ys2A17 LEU 40 HB2 -0.20 0.08 -0.18 -0.04 1.64 1.29 2ys2A17 LEU 40 HB3 -0.14 0.09 -0.13 -0.04 1.64 1.42 2ys2A17 LEU 40 HG -0.31 0.15 -0.12 -0.04 1.64 1.31 2ys2A17 LEU 40 HD13 -0.54 -0.01 0.11 -0.04 0.93 0.45 2ys2A17 LEU 40 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.58 2ys2A17 TRP 41 H -0.57 0.16 0.18 -0.55 7.97 7.18 2ys2A17 TRP 41 HA -0.01 0.20 1.00 -0.75 4.62 5.05 2ys2A17 TRP 41 HB2 -0.00 0.07 0.10 -0.04 3.23 3.35 2ys2A17 TRP 41 HB3 -0.02 0.01 0.02 -0.04 3.23 3.20 2ys2A17 TRP 41 HD1 -0.04 -0.02 -0.04 -0.04 7.22 7.08 2ys2A17 TRP 41 HE1 -0.02 0.01 -0.01 -0.04 10.20 10.14 2ys2A17 TRP 41 HE3 -0.01 0.08 -0.33 -0.04 7.59 7.29 2ys2A17 TRP 41 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 2ys2A17 TRP 41 HZ3 -0.02 -0.01 -0.12 -0.04 7.13 6.94 2ys2A17 TRP 41 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.10 2ys2A17 GLU 42 H 0.29 0.20 0.24 -0.55 8.60 8.78 2ys2A17 GLU 42 HA 0.03 0.23 0.86 -0.75 4.29 4.65 2ys2A17 GLU 42 HB2 0.26 -0.01 0.04 -0.04 2.09 2.35 2ys2A17 GLU 42 HB3 0.23 -0.07 0.11 -0.04 1.99 2.22 2ys2A17 GLU 42 HG2 0.12 0.00 -0.06 -0.04 2.34 2.36 2ys2A17 GLU 42 HG3 -0.03 0.17 -0.19 -0.04 2.34 2.25 2ys2A17 ALA 43 H 0.01 0.18 0.09 -0.55 8.40 8.13 2ys2A17 ALA 43 HA 0.10 0.21 0.70 -0.75 4.34 4.60 2ys2A17 ALA 43 HB3 -0.03 0.01 0.14 -0.04 1.41 1.49 2ys2A17 TYR 44 H 0.19 0.20 -0.61 -0.55 8.29 7.52 2ys2A17 TYR 44 HA 0.03 0.18 0.84 -0.75 4.56 4.85 2ys2A17 TYR 44 HB2 0.03 -0.00 0.06 -0.04 3.06 3.11 2ys2A17 TYR 44 HB3 0.02 -0.05 -0.03 -0.04 2.98 2.87 2ys2A17 TYR 44 HD2 0.01 -0.02 -0.05 -0.04 7.15 7.05 2ys2A17 TYR 44 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2ys2A17 SER 45 H 0.12 0.21 0.02 -0.55 8.46 8.26 2ys2A17 SER 45 HA 0.07 0.20 0.76 -0.75 4.49 4.76 2ys2A17 SER 45 HB2 0.04 0.02 0.12 -0.04 3.95 4.10 2ys2A17 SER 45 HB3 0.03 0.02 0.16 -0.04 3.93 4.11 2ys2A17 GLY 46 H 0.12 0.08 -0.57 -0.55 8.43 7.51 2ys2A17 GLY 46 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 2ys2A17 GLY 46 HA3 0.04 0.28 0.79 -0.51 4.01 4.61 2ys2A17 PRO 47 HA 0.03 0.08 0.40 -0.51 4.44 4.44 2ys2A17 PRO 47 HB2 -0.17 0.05 -0.04 -0.04 2.28 2.08 2ys2A17 PRO 47 HB3 -0.36 -0.00 0.07 -0.04 2.02 1.68 2ys2A17 PRO 47 HG2 -0.10 -0.00 0.10 -0.04 2.03 1.99 2ys2A17 PRO 47 HG3 -0.25 0.05 0.06 -0.04 2.03 1.85 2ys2A17 PRO 47 HD2 -0.00 0.16 0.17 -0.04 3.68 3.97 2ys2A17 PRO 47 HD3 0.04 -0.02 0.07 -0.04 3.65 3.71 2ys2A17 SER 48 H -0.03 0.06 -0.07 -0.55 8.46 7.87 2ys2A17 SER 48 HA -0.02 0.12 0.62 -0.75 4.49 4.45 2ys2A17 SER 48 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 2ys2A17 SER 48 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.87 2ys2A17 SER 49 H -0.01 0.07 0.10 -0.55 8.46 8.09 2ys2A17 SER 49 HA 0.00 0.04 0.32 -0.75 4.49 4.10 2ys2A17 SER 49 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.06 2ys2A17 SER 49 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.95 2ys2A17 GLY 50 H 0.01 0.12 0.10 -0.55 8.43 8.11 2ys2A17 GLY 50 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 2ys2A17 GLY 50 HA3 0.00 0.08 0.28 -0.51 4.01 3.86