============================================================================= 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 4.379 0.641 5.296 -99.200 -91.000 TYR 15 0.840 0.993 -0.398 -4.513 -99.200 -91.000 HIS 16 0.900 -2.824 7.019 -4.418 -99.200 -91.000 PHE 19 1.000 6.611 9.587 -9.186 -99.200 -91.000 PHE 20 1.000 -1.525 15.871 -5.990 -99.200 -91.000 PHE 25 1.000 -2.422 11.279 -5.498 -99.200 -91.000 TRP 41 1.040 -6.120 -8.146 -2.088 -99.200 -91.000 TRP6 41 1.020 -7.067 -7.030 -0.238 -99.200 -91.000 TYR 44 0.840 -6.202 -16.564 -10.433 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A16 GLY 1 HA2 -0.00 -0.10 0.19 -0.51 4.01 3.59 2ys2A16 GLY 1 HA3 -0.00 -0.01 0.14 -0.51 4.01 3.62 2ys2A16 SER 2 H -0.00 0.02 0.07 -0.55 8.46 8.01 2ys2A16 SER 2 HA -0.00 -0.02 0.36 -0.75 4.49 4.08 2ys2A16 SER 2 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 2ys2A16 SER 2 HB3 -0.00 0.06 -0.04 -0.04 3.93 3.90 2ys2A16 SER 3 H -0.00 0.10 0.22 -0.55 8.46 8.23 2ys2A16 SER 3 HA -0.00 0.18 0.97 -0.75 4.49 4.88 2ys2A16 SER 3 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 2ys2A16 SER 3 HB3 -0.00 0.14 0.02 -0.04 3.93 4.04 2ys2A16 GLY 4 H -0.00 0.02 0.18 -0.55 8.43 8.08 2ys2A16 GLY 4 HA2 -0.00 0.23 0.92 -0.51 4.01 4.64 2ys2A16 GLY 4 HA3 -0.00 0.01 0.26 -0.51 4.01 3.77 2ys2A16 SER 5 H -0.01 -0.05 0.17 -0.55 8.46 8.02 2ys2A16 SER 5 HA -0.00 -0.00 0.41 -0.75 4.49 4.14 2ys2A16 SER 5 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 2ys2A16 SER 5 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 2ys2A16 SER 6 H -0.00 0.11 0.28 -0.55 8.46 8.31 2ys2A16 SER 6 HA -0.00 0.17 0.95 -0.75 4.49 4.86 2ys2A16 SER 6 HB2 0.00 -0.05 0.08 -0.04 3.95 3.95 2ys2A16 SER 6 HB3 0.00 -0.08 0.09 -0.04 3.93 3.90 2ys2A16 GLY 7 H 0.01 0.10 0.12 -0.55 8.43 8.12 2ys2A16 GLY 7 HA2 0.02 -0.00 0.35 -0.51 4.01 3.87 2ys2A16 GLY 7 HA3 0.02 0.18 0.69 -0.51 4.01 4.38 2ys2A16 ASN 8 H 0.05 0.14 0.04 -0.55 8.53 8.22 2ys2A16 ASN 8 HA 0.11 0.28 0.90 -0.75 4.76 5.29 2ys2A16 ASN 8 HB2 0.25 -0.00 0.03 -0.04 2.88 3.11 2ys2A16 ASN 8 HB3 0.16 0.06 -0.02 -0.04 2.79 2.95 2ys2A16 ASN 8 HD21 0.03 0.03 0.07 -0.04 7.03 7.12 2ys2A16 ASN 8 HD22 0.06 -0.04 0.25 -0.04 7.74 7.97 2ys2A16 PRO 9 HA 0.06 0.08 0.39 -0.51 4.44 4.45 2ys2A16 PRO 9 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 2ys2A16 PRO 9 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2ys2A16 PRO 9 HG2 0.01 0.03 -0.08 -0.04 2.03 1.95 2ys2A16 PRO 9 HG3 0.01 0.06 -0.04 -0.04 2.03 2.02 2ys2A16 PRO 9 HD2 0.00 0.17 0.09 -0.04 3.68 3.91 2ys2A16 PRO 9 HD3 0.03 0.18 -0.46 -0.04 3.65 3.36 2ys2A16 HIS 10 H 0.45 0.04 -0.94 -0.55 8.41 7.40 2ys2A16 HIS 10 HA 0.03 0.23 0.73 -0.75 4.63 4.86 2ys2A16 HIS 10 HB2 0.03 0.02 0.02 -0.04 3.26 3.30 2ys2A16 HIS 10 HB3 0.02 -0.00 -0.10 -0.04 3.20 3.07 2ys2A16 HIS 10 HD2 0.03 0.01 -0.03 -0.04 6.97 6.94 2ys2A16 HIS 10 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2ys2A16 LEU 11 H 0.04 0.19 -0.39 -0.55 8.37 7.67 2ys2A16 LEU 11 HA -0.14 0.05 0.37 -0.75 4.35 3.87 2ys2A16 LEU 11 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 2ys2A16 LEU 11 HB3 -0.00 -0.05 0.11 -0.04 1.64 1.66 2ys2A16 LEU 11 HG -0.01 0.02 -0.34 -0.04 1.64 1.27 2ys2A16 LEU 11 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 2ys2A16 LEU 11 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2ys2A16 LEU 12 H 0.02 0.12 -0.14 -0.55 8.37 7.82 2ys2A16 LEU 12 HA 0.07 0.21 0.92 -0.75 4.35 4.80 2ys2A16 LEU 12 HB2 0.10 -0.03 -0.00 -0.04 1.64 1.68 2ys2A16 LEU 12 HB3 0.04 0.03 -0.04 -0.04 1.64 1.62 2ys2A16 LEU 12 HG 0.03 0.02 0.18 -0.04 1.64 1.83 2ys2A16 LEU 12 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.85 2ys2A16 LEU 12 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 2ys2A16 VAL 13 H 0.13 0.35 0.05 -0.55 8.24 8.22 2ys2A16 VAL 13 HA 0.14 0.06 0.59 -0.75 4.13 4.17 2ys2A16 VAL 13 HB 0.10 0.03 -0.29 -0.04 2.12 1.92 2ys2A16 VAL 13 HG13 0.11 0.03 -0.17 -0.04 0.97 0.90 2ys2A16 VAL 13 HG23 0.07 0.01 0.09 -0.04 0.95 1.08 2ys2A16 LYS 14 H 0.00 0.09 0.17 -0.55 8.42 8.13 2ys2A16 LYS 14 HA -0.30 0.21 0.63 -0.75 4.32 4.11 2ys2A16 LYS 14 HB2 -0.10 -0.12 0.25 -0.04 1.87 1.86 2ys2A16 LYS 14 HB3 -0.22 -0.06 0.18 -0.04 1.79 1.65 2ys2A16 LYS 14 HG2 -0.27 0.41 -0.07 -0.04 1.46 1.48 2ys2A16 LYS 14 HG3 -0.25 -0.20 0.11 -0.04 1.46 1.08 2ys2A16 LYS 14 HD2 -0.13 -0.08 0.03 -0.04 1.69 1.46 2ys2A16 LYS 14 HD3 -0.22 0.03 -0.03 -0.04 1.68 1.42 2ys2A16 LYS 14 HE2 -0.22 -0.02 0.03 -0.04 2.99 2.75 2ys2A16 LYS 14 HE3 -0.04 -0.07 0.10 -0.04 2.99 2.95 2ys2A16 TYR 15 H -0.68 0.29 0.27 -0.55 8.29 7.62 2ys2A16 TYR 15 HA -0.15 0.20 0.91 -0.75 4.56 4.76 2ys2A16 TYR 15 HB2 -0.06 -0.08 0.10 -0.04 3.06 2.99 2ys2A16 TYR 15 HB3 -0.05 0.14 -0.06 -0.04 2.98 2.96 2ys2A16 TYR 15 HD2 -0.05 0.05 -0.34 -0.04 7.15 6.76 2ys2A16 TYR 15 HE2 -0.03 -0.03 -0.10 -0.04 6.85 6.65 2ys2A16 HIS 16 H 0.16 0.25 0.15 -0.55 8.41 8.43 2ys2A16 HIS 16 HA -0.05 0.06 0.99 -0.75 4.63 4.88 2ys2A16 HIS 16 HB2 -0.07 0.08 0.23 -0.04 3.26 3.46 2ys2A16 HIS 16 HB3 -0.12 -0.02 0.10 -0.04 3.20 3.11 2ys2A16 HIS 16 HD2 -0.18 0.04 -0.07 -0.04 6.97 6.72 2ys2A16 HIS 16 HE1 -0.36 -0.00 0.00 -0.04 7.75 7.35 2ys2A16 SER 17 H 0.13 0.18 0.09 -0.55 8.46 8.31 2ys2A16 SER 17 HA 0.07 0.17 0.54 -0.75 4.49 4.52 2ys2A16 SER 17 HB2 0.21 0.00 0.08 -0.04 3.95 4.20 2ys2A16 SER 17 HB3 0.09 0.02 0.18 -0.04 3.93 4.17 2ys2A16 GLY 18 H 0.04 0.46 -0.75 -0.55 8.43 7.63 2ys2A16 GLY 18 HA2 0.08 0.16 0.51 -0.51 4.01 4.25 2ys2A16 GLY 18 HA3 0.13 -0.17 0.35 -0.51 4.01 3.81 2ys2A16 PHE 19 H 0.39 0.14 0.18 -0.55 8.34 8.49 2ys2A16 PHE 19 HA 0.18 0.25 0.82 -0.75 4.62 5.11 2ys2A16 PHE 19 HB2 0.05 0.01 0.04 -0.04 3.15 3.21 2ys2A16 PHE 19 HB3 0.07 0.00 0.09 -0.04 3.06 3.19 2ys2A16 PHE 19 HD2 0.06 -0.03 0.03 -0.04 7.28 7.30 2ys2A16 PHE 19 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 2ys2A16 PHE 19 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 2ys2A16 PHE 20 H 0.33 0.21 0.11 -0.55 8.34 8.43 2ys2A16 PHE 20 HA -0.20 0.18 0.85 -0.75 4.62 4.69 2ys2A16 PHE 20 HB2 -0.53 0.02 -0.03 -0.04 3.15 2.57 2ys2A16 PHE 20 HB3 -0.17 0.01 0.17 -0.04 3.06 3.03 2ys2A16 PHE 20 HD2 -1.54 -0.02 -0.15 -0.04 7.28 5.53 2ys2A16 PHE 20 HE2 -0.31 0.01 -0.18 -0.04 7.38 6.86 2ys2A16 PHE 20 HZ -0.17 0.11 -0.37 -0.04 7.32 6.85 2ys2A16 VAL 21 H -0.30 0.54 0.15 -0.55 8.24 8.08 2ys2A16 VAL 21 HA -0.10 0.12 0.92 -0.75 4.13 4.32 2ys2A16 VAL 21 HB -0.08 0.06 -0.02 -0.04 2.12 2.04 2ys2A16 VAL 21 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 2ys2A16 VAL 21 HG23 -0.00 0.02 -0.30 -0.04 0.95 0.63 2ys2A16 ASP 22 H -0.10 0.13 0.14 -0.55 8.40 8.02 2ys2A16 ASP 22 HA -0.09 0.02 0.32 -0.75 4.63 4.13 2ys2A16 ASP 22 HB2 -0.09 -0.07 -0.25 -0.04 2.71 2.26 2ys2A16 ASP 22 HB3 -0.14 0.20 0.21 -0.04 2.70 2.93 2ys2A16 GLY 23 H -0.17 0.01 -0.17 -0.55 8.43 7.55 2ys2A16 GLY 23 HA2 0.07 -0.03 0.19 -0.51 4.01 3.72 2ys2A16 GLY 23 HA3 -0.04 0.06 0.31 -0.51 4.01 3.83 2ys2A16 LYS 24 H -1.24 0.08 -0.57 -0.55 8.42 6.14 2ys2A16 LYS 24 HA -0.46 -0.01 0.37 -0.75 4.32 3.47 2ys2A16 LYS 24 HB2 -0.12 -0.01 0.04 -0.04 1.87 1.75 2ys2A16 LYS 24 HB3 -0.16 0.20 -0.06 -0.04 1.79 1.73 2ys2A16 LYS 24 HG2 -0.19 0.24 -0.19 -0.04 1.46 1.28 2ys2A16 LYS 24 HG3 -0.25 0.05 -0.08 -0.04 1.46 1.14 2ys2A16 LYS 24 HD2 -0.08 -0.07 -0.04 -0.04 1.69 1.46 2ys2A16 LYS 24 HD3 -0.06 0.03 -0.03 -0.04 1.68 1.57 2ys2A16 LYS 24 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 2ys2A16 LYS 24 HE3 -0.07 0.04 -0.02 -0.04 2.99 2.90 2ys2A16 PHE 25 H -0.01 0.14 0.14 -0.55 8.34 8.06 2ys2A16 PHE 25 HA -0.07 0.21 0.65 -0.75 4.62 4.65 2ys2A16 PHE 25 HB2 -0.01 -0.19 0.20 -0.04 3.15 3.11 2ys2A16 PHE 25 HB3 -0.02 -0.20 0.14 -0.04 3.06 2.93 2ys2A16 PHE 25 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.18 2ys2A16 PHE 25 HE2 -0.04 0.15 0.05 -0.04 7.38 7.50 2ys2A16 PHE 25 HZ -0.17 0.16 0.08 -0.04 7.32 7.34 2ys2A16 LEU 26 H 0.23 0.23 0.28 -0.55 8.37 8.56 2ys2A16 LEU 26 HA 0.05 0.31 0.86 -0.75 4.35 4.82 2ys2A16 LEU 26 HB2 0.16 -0.16 0.20 -0.04 1.64 1.79 2ys2A16 LEU 26 HB3 0.09 0.06 0.03 -0.04 1.64 1.78 2ys2A16 LEU 26 HG 0.07 -0.05 -0.01 -0.04 1.64 1.60 2ys2A16 LEU 26 HD13 0.00 0.04 -0.01 -0.04 0.93 0.91 2ys2A16 LEU 26 HD23 -0.01 0.04 -0.27 -0.04 0.89 0.61 2ys2A16 CYS 27 H 0.16 -0.08 0.10 -0.55 8.50 8.13 2ys2A16 CYS 27 HA 0.07 0.21 0.41 -0.75 4.58 4.52 2ys2A16 CYS 27 HB2 0.07 0.04 -0.12 -0.04 2.97 2.91 2ys2A16 CYS 27 HB3 0.09 0.21 -0.68 -0.04 2.97 2.55 2ys2A16 CYS 28 H 0.09 -0.17 -0.11 -0.55 8.50 7.76 2ys2A16 CYS 28 HA 0.03 0.31 0.83 -0.75 4.58 5.01 2ys2A16 CYS 28 HB2 0.04 0.06 -0.08 -0.04 2.97 2.95 2ys2A16 CYS 28 HB3 0.03 0.04 -0.01 -0.04 2.97 2.98 2ys2A16 GLN 29 H 0.16 -0.26 -0.19 -0.55 8.47 7.63 2ys2A16 GLN 29 HA 0.10 0.17 0.28 -0.75 4.36 4.15 2ys2A16 GLN 29 HB2 0.04 0.19 0.19 -0.04 2.15 2.52 2ys2A16 GLN 29 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 2ys2A16 GLN 29 HG2 0.05 0.03 -0.29 -0.04 2.40 2.15 2ys2A16 GLN 29 HG3 0.04 0.05 -0.70 -0.04 2.39 1.74 2ys2A16 GLN 29 HE21 -0.00 0.15 0.10 -0.04 6.97 7.18 2ys2A16 GLN 29 HE22 -0.00 -0.08 0.01 -0.04 7.69 7.57 2ys2A16 GLN 30 H 0.21 -0.14 -0.04 -0.55 8.47 7.95 2ys2A16 GLN 30 HA 0.08 0.23 0.49 -0.75 4.36 4.41 2ys2A16 GLN 30 HB2 0.17 -0.03 0.06 -0.04 2.15 2.32 2ys2A16 GLN 30 HB3 0.12 -0.07 0.08 -0.04 2.02 2.10 2ys2A16 GLN 30 HG2 0.05 0.07 -0.03 -0.04 2.40 2.45 2ys2A16 GLN 30 HG3 0.06 -0.04 -0.16 -0.04 2.39 2.21 2ys2A16 GLN 30 HE21 0.07 -0.14 -0.03 -0.04 6.97 6.83 2ys2A16 GLN 30 HE22 0.05 0.15 -0.07 -0.04 7.69 7.77 2ys2A16 SER 31 H 0.08 0.15 0.06 -0.55 8.46 8.21 2ys2A16 SER 31 HA 0.09 0.28 0.85 -0.75 4.49 4.95 2ys2A16 SER 31 HB2 0.04 0.05 0.04 -0.04 3.95 4.04 2ys2A16 SER 31 HB3 0.05 -0.02 0.18 -0.04 3.93 4.09 2ys2A16 CYS 32 H 0.20 0.22 -0.43 -0.55 8.50 7.95 2ys2A16 CYS 32 HA 0.09 0.12 0.64 -0.75 4.58 4.68 2ys2A16 CYS 32 HB2 0.11 -0.05 -0.13 -0.04 2.97 2.85 2ys2A16 CYS 32 HB3 0.09 -0.03 -0.22 -0.04 2.97 2.77 2ys2A16 LYS 33 H 0.06 0.19 0.07 -0.55 8.42 8.18 2ys2A16 LYS 33 HA -0.09 0.10 0.44 -0.75 4.32 4.01 2ys2A16 LYS 33 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 2ys2A16 LYS 33 HB3 -0.13 0.06 -0.04 -0.04 1.79 1.64 2ys2A16 LYS 33 HG2 -0.12 -0.00 -0.06 -0.04 1.46 1.24 2ys2A16 LYS 33 HG3 -0.10 0.03 -0.00 -0.04 1.46 1.35 2ys2A16 LYS 33 HD2 -0.36 0.02 -0.02 -0.04 1.69 1.29 2ys2A16 LYS 33 HD3 -1.06 -0.01 -0.01 -0.04 1.68 0.56 2ys2A16 LYS 33 HE2 -0.42 -0.02 -0.09 -0.04 2.99 2.42 2ys2A16 LYS 33 HE3 -0.15 0.02 -0.03 -0.04 2.99 2.78 2ys2A16 ALA 34 H 0.04 0.05 -0.08 -0.55 8.40 7.87 2ys2A16 ALA 34 HA 0.07 0.21 0.60 -0.75 4.34 4.46 2ys2A16 ALA 34 HB3 0.03 -0.00 0.11 -0.04 1.41 1.50 2ys2A16 ALA 35 H 0.18 0.27 -0.99 -0.55 8.40 7.30 2ys2A16 ALA 35 HA 0.07 0.06 0.40 -0.75 4.34 4.13 2ys2A16 ALA 35 HB3 0.12 0.02 -0.01 -0.04 1.41 1.49 2ys2A16 PRO 36 HA -0.03 0.11 0.34 -0.51 4.44 4.34 2ys2A16 PRO 36 HB2 -0.10 0.08 -0.07 -0.04 2.28 2.15 2ys2A16 PRO 36 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 2ys2A16 PRO 36 HG2 -0.04 0.02 -0.11 -0.04 2.03 1.86 2ys2A16 PRO 36 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 2ys2A16 PRO 36 HD2 0.03 0.02 0.14 -0.04 3.68 3.82 2ys2A16 PRO 36 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 2ys2A16 GLY 37 H -0.20 0.15 -0.00 -0.55 8.43 7.83 2ys2A16 GLY 37 HA2 -1.08 -0.04 0.16 -0.51 4.01 2.54 2ys2A16 GLY 37 HA3 -0.39 -0.00 -0.22 -0.51 4.01 2.89 2ys2A16 CYS 38 H -0.56 0.12 0.17 -0.55 8.50 7.69 2ys2A16 CYS 38 HA -0.15 0.04 0.26 -0.75 4.58 3.99 2ys2A16 CYS 38 HB2 -0.07 0.06 -0.00 -0.04 2.97 2.92 2ys2A16 CYS 38 HB3 -0.02 -0.03 0.09 -0.04 2.97 2.97 2ys2A16 THR 39 H -0.31 0.15 -0.23 -0.55 8.28 7.34 2ys2A16 THR 39 HA -0.24 0.17 0.79 -0.75 4.39 4.35 2ys2A16 THR 39 HB -0.35 0.04 0.01 -0.04 4.32 3.98 2ys2A16 THR 39 HG23 -0.09 -0.01 -0.05 -0.04 1.22 1.03 2ys2A16 LEU 40 H -0.31 0.27 0.17 -0.55 8.37 7.95 2ys2A16 LEU 40 HA -0.35 0.05 0.47 -0.75 4.35 3.76 2ys2A16 LEU 40 HB2 -0.45 -0.13 0.11 -0.04 1.64 1.14 2ys2A16 LEU 40 HB3 -0.40 0.15 -0.33 -0.04 1.64 1.02 2ys2A16 LEU 40 HG -0.97 0.29 -0.29 -0.04 1.64 0.62 2ys2A16 LEU 40 HD13 -1.22 -0.02 -0.03 -0.04 0.93 -0.38 2ys2A16 LEU 40 HD23 -0.39 -0.00 -0.04 -0.04 0.89 0.41 2ys2A16 TRP 41 H 0.05 0.07 0.02 -0.55 7.97 7.57 2ys2A16 TRP 41 HA -0.03 0.02 0.30 -0.75 4.62 4.16 2ys2A16 TRP 41 HB2 -0.01 0.02 0.01 -0.04 3.23 3.21 2ys2A16 TRP 41 HB3 -0.02 0.00 0.06 -0.04 3.23 3.23 2ys2A16 TRP 41 HD1 -0.00 -0.06 -0.56 -0.04 7.22 6.55 2ys2A16 TRP 41 HE1 -0.00 -0.01 -0.07 -0.04 10.20 10.08 2ys2A16 TRP 41 HE3 -0.03 -0.00 -0.00 -0.04 7.59 7.51 2ys2A16 TRP 41 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 2ys2A16 TRP 41 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.10 2ys2A16 TRP 41 HH2 -0.02 0.01 0.00 -0.04 7.19 7.14 2ys2A16 GLU 42 H 0.22 0.17 0.10 -0.55 8.60 8.53 2ys2A16 GLU 42 HA 0.12 0.11 0.81 -0.75 4.29 4.58 2ys2A16 GLU 42 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 2ys2A16 GLU 42 HB3 0.04 -0.02 -0.16 -0.04 1.99 1.81 2ys2A16 GLU 42 HG2 -0.11 0.33 -0.35 -0.04 2.34 2.17 2ys2A16 GLU 42 HG3 -0.04 -0.06 -0.04 -0.04 2.34 2.15 2ys2A16 ALA 43 H 0.25 0.16 0.06 -0.55 8.40 8.33 2ys2A16 ALA 43 HA 0.14 0.10 0.53 -0.75 4.34 4.36 2ys2A16 ALA 43 HB3 0.26 0.02 0.07 -0.04 1.41 1.72 2ys2A16 TYR 44 H 0.25 0.10 0.04 -0.55 8.29 8.13 2ys2A16 TYR 44 HA 0.03 0.19 0.93 -0.75 4.56 4.96 2ys2A16 TYR 44 HB2 0.03 -0.06 0.06 -0.04 3.06 3.05 2ys2A16 TYR 44 HB3 0.02 0.07 -0.09 -0.04 2.98 2.94 2ys2A16 TYR 44 HD2 0.02 -0.08 -0.24 -0.04 7.15 6.81 2ys2A16 TYR 44 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2ys2A16 SER 45 H -0.01 0.17 0.09 -0.55 8.46 8.17 2ys2A16 SER 45 HA 0.04 0.12 0.71 -0.75 4.49 4.60 2ys2A16 SER 45 HB2 -0.00 -0.00 0.10 -0.04 3.95 4.00 2ys2A16 SER 45 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 2ys2A16 GLY 46 H 0.03 0.23 0.18 -0.55 8.43 8.31 2ys2A16 GLY 46 HA2 0.03 0.13 0.52 -0.51 4.01 4.17 2ys2A16 GLY 46 HA3 0.04 0.04 0.21 -0.51 4.01 3.79 2ys2A16 PRO 47 HA 0.01 0.07 0.46 -0.51 4.44 4.47 2ys2A16 PRO 47 HB2 0.01 0.04 0.13 -0.04 2.28 2.41 2ys2A16 PRO 47 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2ys2A16 PRO 47 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 2ys2A16 PRO 47 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2ys2A16 PRO 47 HD2 0.02 0.11 0.17 -0.04 3.68 3.95 2ys2A16 PRO 47 HD3 0.02 0.12 0.13 -0.04 3.65 3.88 2ys2A16 SER 48 H 0.00 0.27 0.35 -0.55 8.46 8.54 2ys2A16 SER 48 HA 0.00 0.12 0.71 -0.75 4.49 4.57 2ys2A16 SER 48 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2ys2A16 SER 48 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2ys2A16 SER 49 H -0.00 0.21 0.09 -0.55 8.46 8.21 2ys2A16 SER 49 HA -0.00 0.08 0.67 -0.75 4.49 4.48 2ys2A16 SER 49 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 2ys2A16 SER 49 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 2ys2A16 GLY 50 H -0.01 0.20 0.02 -0.55 8.43 8.09 2ys2A16 GLY 50 HA2 -0.00 0.17 0.38 -0.51 4.01 4.05 2ys2A16 GLY 50 HA3 -0.00 0.07 0.16 -0.51 4.01 3.73