============================================================================= 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 2.888 0.425 8.121 -99.200 -91.000 TYR 15 0.840 1.882 0.489 -4.582 -99.200 -91.000 HIS 16 0.900 -3.059 6.833 -4.304 -99.200 -91.000 PHE 19 1.000 6.082 9.972 -8.688 -99.200 -91.000 PHE 20 1.000 -2.505 15.587 -5.585 -99.200 -91.000 PHE 25 1.000 -2.655 10.863 -5.669 -99.200 -91.000 TRP 41 1.040 -9.157 -5.990 -1.628 -99.200 -91.000 TRP6 41 1.020 -9.061 -7.964 -0.341 -99.200 -91.000 TYR 44 0.840 -6.928 -14.044 -10.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A20 GLY 1 HA2 0.01 -0.01 0.08 -0.51 4.01 3.59 2ys2A20 GLY 1 HA3 0.01 -0.02 0.14 -0.51 4.01 3.63 2ys2A20 SER 2 H 0.02 0.14 0.07 -0.55 8.46 8.14 2ys2A20 SER 2 HA 0.03 0.05 0.40 -0.75 4.49 4.21 2ys2A20 SER 2 HB2 0.02 -0.04 0.19 -0.04 3.95 4.08 2ys2A20 SER 2 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 2ys2A20 SER 3 H 0.02 0.14 0.01 -0.55 8.46 8.08 2ys2A20 SER 3 HA 0.02 0.16 0.86 -0.75 4.49 4.78 2ys2A20 SER 3 HB2 0.02 -0.02 -0.13 -0.04 3.95 3.78 2ys2A20 SER 3 HB3 0.01 0.04 0.01 -0.04 3.93 3.94 2ys2A20 GLY 4 H 0.01 0.09 0.03 -0.55 8.43 8.01 2ys2A20 GLY 4 HA2 -0.00 0.12 0.35 -0.51 4.01 3.97 2ys2A20 GLY 4 HA3 -0.01 -0.04 0.37 -0.51 4.01 3.83 2ys2A20 SER 5 H -0.01 0.18 0.09 -0.55 8.46 8.17 2ys2A20 SER 5 HA -0.01 0.04 0.43 -0.75 4.49 4.21 2ys2A20 SER 5 HB2 -0.01 0.03 -0.00 -0.04 3.95 3.93 2ys2A20 SER 5 HB3 -0.00 0.24 -0.10 -0.04 3.93 4.02 2ys2A20 SER 6 H -0.01 0.14 0.09 -0.55 8.46 8.13 2ys2A20 SER 6 HA -0.02 0.00 0.38 -0.75 4.49 4.10 2ys2A20 SER 6 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.02 2ys2A20 SER 6 HB3 -0.01 0.01 0.17 -0.04 3.93 4.05 2ys2A20 GLY 7 H -0.04 0.16 0.18 -0.55 8.43 8.19 2ys2A20 GLY 7 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 2ys2A20 GLY 7 HA3 -0.02 0.09 0.48 -0.51 4.01 4.05 2ys2A20 ASN 8 H -0.03 0.22 0.15 -0.55 8.53 8.33 2ys2A20 ASN 8 HA -0.03 0.06 0.42 -0.75 4.76 4.46 2ys2A20 ASN 8 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 2ys2A20 ASN 8 HB3 -0.03 -0.06 0.16 -0.04 2.79 2.82 2ys2A20 ASN 8 HD21 -0.03 -0.17 -0.12 -0.04 7.03 6.67 2ys2A20 ASN 8 HD22 -0.02 0.04 -0.15 -0.04 7.74 7.57 2ys2A20 PRO 9 HA -0.11 0.05 0.44 -0.51 4.44 4.31 2ys2A20 PRO 9 HB2 -0.00 0.06 0.06 -0.04 2.28 2.36 2ys2A20 PRO 9 HB3 -0.03 0.01 0.15 -0.04 2.02 2.11 2ys2A20 PRO 9 HG2 -0.01 0.07 0.01 -0.04 2.03 2.06 2ys2A20 PRO 9 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 2ys2A20 PRO 9 HD2 -0.02 0.05 0.21 -0.04 3.68 3.87 2ys2A20 PRO 9 HD3 -0.02 0.16 0.22 -0.04 3.65 3.96 2ys2A20 HIS 10 H -0.13 0.06 0.14 -0.55 8.41 7.93 2ys2A20 HIS 10 HA -0.02 0.02 0.35 -0.75 4.63 4.23 2ys2A20 HIS 10 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 2ys2A20 HIS 10 HB3 -0.02 -0.01 -0.03 -0.04 3.20 3.10 2ys2A20 HIS 10 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 2ys2A20 HIS 10 HE1 -0.00 0.00 0.02 -0.04 7.75 7.73 2ys2A20 LEU 11 H 0.07 0.19 0.15 -0.55 8.37 8.23 2ys2A20 LEU 11 HA 0.02 0.04 0.59 -0.75 4.35 4.24 2ys2A20 LEU 11 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 2ys2A20 LEU 11 HB3 -0.01 0.09 -0.10 -0.04 1.64 1.59 2ys2A20 LEU 11 HG -0.02 -0.06 -0.16 -0.04 1.64 1.36 2ys2A20 LEU 11 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.84 2ys2A20 LEU 11 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.65 2ys2A20 LEU 12 H -0.01 0.17 0.10 -0.55 8.37 8.09 2ys2A20 LEU 12 HA -0.02 0.05 0.29 -0.75 4.35 3.91 2ys2A20 LEU 12 HB2 -0.06 0.06 -0.34 -0.04 1.64 1.26 2ys2A20 LEU 12 HB3 -0.12 -0.02 0.23 -0.04 1.64 1.70 2ys2A20 LEU 12 HG -0.03 0.01 0.04 -0.04 1.64 1.62 2ys2A20 LEU 12 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 2ys2A20 LEU 12 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.77 2ys2A20 VAL 13 H 0.00 -0.00 -0.32 -0.55 8.24 7.37 2ys2A20 VAL 13 HA -0.05 0.13 0.65 -0.75 4.13 4.10 2ys2A20 VAL 13 HB -0.02 -0.03 -0.03 -0.04 2.12 1.99 2ys2A20 VAL 13 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 2ys2A20 VAL 13 HG23 0.08 0.02 -0.09 -0.04 0.95 0.92 2ys2A20 LYS 14 H -0.10 0.10 0.16 -0.55 8.42 8.03 2ys2A20 LYS 14 HA -0.18 0.22 0.43 -0.75 4.32 4.04 2ys2A20 LYS 14 HB2 -0.12 -0.09 0.14 -0.04 1.87 1.76 2ys2A20 LYS 14 HB3 -0.19 0.09 -0.14 -0.04 1.79 1.51 2ys2A20 LYS 14 HG2 -0.19 0.00 0.07 -0.04 1.46 1.30 2ys2A20 LYS 14 HG3 -0.17 -0.03 0.16 -0.04 1.46 1.37 2ys2A20 LYS 14 HD2 -0.08 -0.05 0.03 -0.04 1.69 1.56 2ys2A20 LYS 14 HD3 -0.07 0.13 -0.06 -0.04 1.68 1.64 2ys2A20 LYS 14 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2ys2A20 LYS 14 HE3 -0.16 -0.08 0.04 -0.04 2.99 2.75 2ys2A20 TYR 15 H -0.36 0.27 0.27 -0.55 8.29 7.92 2ys2A20 TYR 15 HA -0.17 0.19 0.90 -0.75 4.56 4.72 2ys2A20 TYR 15 HB2 -0.07 -0.04 0.11 -0.04 3.06 3.02 2ys2A20 TYR 15 HB3 -0.09 0.13 -0.09 -0.04 2.98 2.89 2ys2A20 TYR 15 HD2 -0.07 0.14 -0.29 -0.04 7.15 6.90 2ys2A20 TYR 15 HE2 -0.06 -0.01 -0.14 -0.04 6.85 6.60 2ys2A20 HIS 16 H 0.19 0.24 0.16 -0.55 8.41 8.46 2ys2A20 HIS 16 HA -0.19 0.00 0.90 -0.75 4.63 4.59 2ys2A20 HIS 16 HB2 -0.03 0.10 0.18 -0.04 3.26 3.46 2ys2A20 HIS 16 HB3 -0.18 -0.06 -0.02 -0.04 3.20 2.90 2ys2A20 HIS 16 HD2 -0.14 0.06 -0.08 -0.04 6.97 6.77 2ys2A20 HIS 16 HE1 -0.39 0.14 -0.26 -0.04 7.75 7.20 2ys2A20 SER 17 H -0.06 0.14 0.11 -0.55 8.46 8.11 2ys2A20 SER 17 HA 0.21 0.18 0.55 -0.75 4.49 4.68 2ys2A20 SER 17 HB2 -0.06 0.01 0.10 -0.04 3.95 3.97 2ys2A20 SER 17 HB3 -0.01 0.01 0.18 -0.04 3.93 4.07 2ys2A20 GLY 18 H 0.02 0.41 -0.78 -0.55 8.43 7.53 2ys2A20 GLY 18 HA2 -0.20 0.18 0.43 -0.51 4.01 3.91 2ys2A20 GLY 18 HA3 0.03 -0.11 0.21 -0.51 4.01 3.63 2ys2A20 PHE 19 H 0.15 0.13 0.19 -0.55 8.34 8.25 2ys2A20 PHE 19 HA 0.20 0.28 0.96 -0.75 4.62 5.30 2ys2A20 PHE 19 HB2 0.06 0.00 0.04 -0.04 3.15 3.21 2ys2A20 PHE 19 HB3 0.05 0.00 0.04 -0.04 3.06 3.12 2ys2A20 PHE 19 HD2 0.07 0.00 0.01 -0.04 7.28 7.33 2ys2A20 PHE 19 HE2 0.04 0.02 -0.03 -0.04 7.38 7.37 2ys2A20 PHE 19 HZ 0.03 0.01 -0.04 -0.04 7.32 7.29 2ys2A20 PHE 20 H 0.29 0.20 0.09 -0.55 8.34 8.37 2ys2A20 PHE 20 HA -0.36 0.36 0.97 -0.75 4.62 4.84 2ys2A20 PHE 20 HB2 -1.15 0.02 -0.04 -0.04 3.15 1.94 2ys2A20 PHE 20 HB3 -0.29 -0.02 0.20 -0.04 3.06 2.91 2ys2A20 PHE 20 HD2 -0.88 -0.04 -0.26 -0.04 7.28 6.05 2ys2A20 PHE 20 HE2 -0.17 0.12 -0.31 -0.04 7.38 6.98 2ys2A20 PHE 20 HZ -0.12 0.20 -0.25 -0.04 7.32 7.11 2ys2A20 VAL 21 H -0.22 0.44 0.11 -0.55 8.24 8.03 2ys2A20 VAL 21 HA -0.23 0.14 0.99 -0.75 4.13 4.28 2ys2A20 VAL 21 HB -0.10 0.00 0.02 -0.04 2.12 2.00 2ys2A20 VAL 21 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.75 2ys2A20 VAL 21 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 2ys2A20 ASP 22 H -0.20 0.16 0.16 -0.55 8.40 7.97 2ys2A20 ASP 22 HA -0.14 0.03 0.32 -0.75 4.63 4.08 2ys2A20 ASP 22 HB2 -0.11 -0.07 -0.25 -0.04 2.71 2.24 2ys2A20 ASP 22 HB3 -0.15 0.20 0.18 -0.04 2.70 2.90 2ys2A20 GLY 23 H -0.50 0.01 -0.28 -0.55 8.43 7.11 2ys2A20 GLY 23 HA2 -0.50 -0.02 0.20 -0.51 4.01 3.18 2ys2A20 GLY 23 HA3 -0.18 0.07 0.40 -0.51 4.01 3.79 2ys2A20 LYS 24 H -1.13 0.10 -0.46 -0.55 8.42 6.37 2ys2A20 LYS 24 HA 0.04 0.22 0.40 -0.75 4.32 4.22 2ys2A20 LYS 24 HB2 -0.16 0.04 -0.27 -0.04 1.87 1.45 2ys2A20 LYS 24 HB3 -0.02 0.01 -0.14 -0.04 1.79 1.60 2ys2A20 LYS 24 HG2 0.04 -0.03 0.06 -0.04 1.46 1.49 2ys2A20 LYS 24 HG3 -0.06 0.11 -0.28 -0.04 1.46 1.18 2ys2A20 LYS 24 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.59 2ys2A20 LYS 24 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 2ys2A20 LYS 24 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.86 2ys2A20 LYS 24 HE3 -0.04 0.07 -0.07 -0.04 2.99 2.90 2ys2A20 PHE 25 H 0.29 0.31 -0.07 -0.55 8.34 8.32 2ys2A20 PHE 25 HA 0.19 0.34 0.86 -0.75 4.62 5.25 2ys2A20 PHE 25 HB2 0.09 -0.03 0.08 -0.04 3.15 3.24 2ys2A20 PHE 25 HB3 0.04 -0.43 0.05 -0.04 3.06 2.68 2ys2A20 PHE 25 HD2 0.01 0.06 -0.17 -0.04 7.28 7.14 2ys2A20 PHE 25 HE2 -0.25 -0.04 -0.16 -0.04 7.38 6.89 2ys2A20 PHE 25 HZ -0.36 0.15 0.04 -0.04 7.32 7.11 2ys2A20 LEU 26 H 0.32 0.36 0.31 -0.55 8.37 8.81 2ys2A20 LEU 26 HA 0.10 0.27 0.85 -0.75 4.35 4.82 2ys2A20 LEU 26 HB2 0.15 -0.24 0.22 -0.04 1.64 1.73 2ys2A20 LEU 26 HB3 0.09 0.07 0.19 -0.04 1.64 1.95 2ys2A20 LEU 26 HG 0.11 -0.03 0.01 -0.04 1.64 1.69 2ys2A20 LEU 26 HD13 0.05 0.03 -0.00 -0.04 0.93 0.96 2ys2A20 LEU 26 HD23 0.06 0.01 -0.32 -0.04 0.89 0.61 2ys2A20 CYS 27 H 0.18 -0.09 -0.03 -0.55 8.50 8.02 2ys2A20 CYS 27 HA 0.04 0.35 0.84 -0.75 4.58 5.06 2ys2A20 CYS 27 HB2 0.01 0.04 -0.12 -0.04 2.97 2.87 2ys2A20 CYS 27 HB3 0.03 0.16 -0.60 -0.04 2.97 2.51 2ys2A20 CYS 28 H 0.06 -0.05 0.01 -0.55 8.50 7.97 2ys2A20 CYS 28 HA 0.03 0.34 0.82 -0.75 4.58 5.02 2ys2A20 CYS 28 HB2 0.03 0.08 0.14 -0.04 2.97 3.17 2ys2A20 CYS 28 HB3 0.01 0.06 -0.00 -0.04 2.97 2.99 2ys2A20 GLN 29 H 0.12 0.01 -0.45 -0.55 8.47 7.61 2ys2A20 GLN 29 HA 0.13 0.37 0.24 -0.75 4.36 4.35 2ys2A20 GLN 29 HB2 0.06 0.09 -0.19 -0.04 2.15 2.07 2ys2A20 GLN 29 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 2ys2A20 GLN 29 HG2 0.05 -0.01 -0.32 -0.04 2.40 2.07 2ys2A20 GLN 29 HG3 0.04 0.01 -0.09 -0.04 2.39 2.31 2ys2A20 GLN 29 HE21 0.04 -0.05 0.00 -0.04 6.97 6.93 2ys2A20 GLN 29 HE22 0.05 0.01 0.04 -0.04 7.69 7.74 2ys2A20 GLN 30 H 0.22 -0.20 -0.75 -0.55 8.47 7.19 2ys2A20 GLN 30 HA 0.13 0.11 0.58 -0.75 4.36 4.43 2ys2A20 GLN 30 HB2 0.17 -0.12 0.01 -0.04 2.15 2.16 2ys2A20 GLN 30 HB3 0.20 -0.02 -0.06 -0.04 2.02 2.10 2ys2A20 GLN 30 HG2 0.08 0.05 0.03 -0.04 2.40 2.51 2ys2A20 GLN 30 HG3 0.06 0.00 -0.02 -0.04 2.39 2.39 2ys2A20 GLN 30 HE21 0.07 -0.09 -0.08 -0.04 6.97 6.83 2ys2A20 GLN 30 HE22 0.05 0.12 -0.07 -0.04 7.69 7.76 2ys2A20 SER 31 H 0.13 0.17 0.22 -0.55 8.46 8.43 2ys2A20 SER 31 HA 0.16 0.18 0.42 -0.75 4.49 4.50 2ys2A20 SER 31 HB2 0.08 0.06 0.15 -0.04 3.95 4.20 2ys2A20 SER 31 HB3 0.09 -0.09 0.14 -0.04 3.93 4.03 2ys2A20 CYS 32 H 0.13 -0.01 -0.21 -0.55 8.50 7.87 2ys2A20 CYS 32 HA 0.04 0.04 0.36 -0.75 4.58 4.27 2ys2A20 CYS 32 HB2 0.06 0.03 0.05 -0.04 2.97 3.07 2ys2A20 CYS 32 HB3 0.08 -0.05 -0.07 -0.04 2.97 2.88 2ys2A20 LYS 33 H -0.18 0.13 0.14 -0.55 8.42 7.95 2ys2A20 LYS 33 HA -2.85 0.14 0.37 -0.75 4.32 1.23 2ys2A20 LYS 33 HB2 -0.81 0.02 0.03 -0.04 1.87 1.06 2ys2A20 LYS 33 HB3 -0.39 0.06 0.08 -0.04 1.79 1.49 2ys2A20 LYS 33 HG2 -0.15 -0.09 0.10 -0.04 1.46 1.29 2ys2A20 LYS 33 HG3 -0.20 0.07 -0.14 -0.04 1.46 1.15 2ys2A20 LYS 33 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2ys2A20 LYS 33 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 2ys2A20 LYS 33 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.84 2ys2A20 LYS 33 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.86 2ys2A20 ALA 34 H -0.14 0.03 -0.14 -0.55 8.40 7.61 2ys2A20 ALA 34 HA 0.02 0.25 0.77 -0.75 4.34 4.63 2ys2A20 ALA 34 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 2ys2A20 ALA 35 H 0.13 0.22 -0.79 -0.55 8.40 7.42 2ys2A20 ALA 35 HA 0.06 0.04 0.26 -0.75 4.34 3.94 2ys2A20 ALA 35 HB3 0.10 0.07 -0.08 -0.04 1.41 1.45 2ys2A20 PRO 36 HA -0.00 0.05 0.40 -0.51 4.44 4.37 2ys2A20 PRO 36 HB2 -0.03 0.12 -0.10 -0.04 2.28 2.23 2ys2A20 PRO 36 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2ys2A20 PRO 36 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 2ys2A20 PRO 36 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 2ys2A20 PRO 36 HD2 0.05 0.03 0.14 -0.04 3.68 3.85 2ys2A20 PRO 36 HD3 0.03 0.13 0.13 -0.04 3.65 3.90 2ys2A20 GLY 37 H -0.16 0.14 0.04 -0.55 8.43 7.90 2ys2A20 GLY 37 HA2 -1.39 -0.10 0.06 -0.51 4.01 2.08 2ys2A20 GLY 37 HA3 -0.41 0.07 -0.06 -0.51 4.01 3.10 2ys2A20 CYS 38 H -0.70 -0.01 0.06 -0.55 8.50 7.30 2ys2A20 CYS 38 HA -0.11 0.17 0.47 -0.75 4.58 4.36 2ys2A20 CYS 38 HB2 -0.06 0.06 0.01 -0.04 2.97 2.94 2ys2A20 CYS 38 HB3 -0.03 0.01 0.06 -0.04 2.97 2.97 2ys2A20 THR 39 H -0.37 0.14 -0.00 -0.55 8.28 7.49 2ys2A20 THR 39 HA -0.19 0.10 0.48 -0.75 4.39 4.03 2ys2A20 THR 39 HB -0.80 -0.02 0.26 -0.04 4.32 3.72 2ys2A20 THR 39 HG23 -0.35 0.00 -0.06 -0.04 1.22 0.77 2ys2A20 LEU 40 H -0.07 0.42 0.29 -0.55 8.37 8.46 2ys2A20 LEU 40 HA -0.17 0.11 0.81 -0.75 4.35 4.35 2ys2A20 LEU 40 HB2 0.03 -0.08 0.04 -0.04 1.64 1.59 2ys2A20 LEU 40 HB3 -0.08 0.06 -0.19 -0.04 1.64 1.39 2ys2A20 LEU 40 HG 0.00 0.28 0.03 -0.04 1.64 1.91 2ys2A20 LEU 40 HD13 0.26 -0.01 -0.23 -0.04 0.93 0.91 2ys2A20 LEU 40 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 2ys2A20 TRP 41 H -0.42 0.16 0.11 -0.55 7.97 7.28 2ys2A20 TRP 41 HA -0.01 -0.00 0.36 -0.75 4.62 4.21 2ys2A20 TRP 41 HB2 -0.03 0.11 -0.07 -0.04 3.23 3.20 2ys2A20 TRP 41 HB3 -0.02 -0.01 0.21 -0.04 3.23 3.38 2ys2A20 TRP 41 HD1 -0.04 0.02 -0.08 -0.04 7.22 7.08 2ys2A20 TRP 41 HE1 -0.02 0.01 0.02 -0.04 10.20 10.17 2ys2A20 TRP 41 HE3 -0.00 -0.04 0.06 -0.04 7.59 7.57 2ys2A20 TRP 41 HZ2 -0.01 0.00 0.03 -0.04 7.44 7.42 2ys2A20 TRP 41 HZ3 -0.00 0.02 0.03 -0.04 7.13 7.14 2ys2A20 TRP 41 HH2 -0.01 0.03 0.03 -0.04 7.19 7.21 2ys2A20 GLU 42 H 0.00 0.05 -0.44 -0.55 8.60 7.66 2ys2A20 GLU 42 HA 0.09 0.26 0.85 -0.75 4.29 4.74 2ys2A20 GLU 42 HB2 0.01 0.03 0.11 -0.04 2.09 2.19 2ys2A20 GLU 42 HB3 -0.00 0.10 -0.08 -0.04 1.99 1.97 2ys2A20 GLU 42 HG2 -0.10 -0.05 -0.18 -0.04 2.34 1.97 2ys2A20 GLU 42 HG3 -0.06 -0.10 -0.26 -0.04 2.34 1.88 2ys2A20 ALA 43 H 0.13 0.06 -0.34 -0.55 8.40 7.70 2ys2A20 ALA 43 HA 0.04 0.13 0.50 -0.75 4.34 4.25 2ys2A20 ALA 43 HB3 0.08 -0.00 0.00 -0.04 1.41 1.45 2ys2A20 TYR 44 H 0.23 0.00 -0.05 -0.55 8.29 7.91 2ys2A20 TYR 44 HA 0.03 -0.06 0.35 -0.75 4.56 4.13 2ys2A20 TYR 44 HB2 0.05 -0.06 0.11 -0.04 3.06 3.11 2ys2A20 TYR 44 HB3 0.03 0.03 0.07 -0.04 2.98 3.07 2ys2A20 TYR 44 HD2 0.02 -0.03 -0.07 -0.04 7.15 7.03 2ys2A20 TYR 44 HE2 0.01 -0.05 -0.05 -0.04 6.85 6.71 2ys2A20 SER 45 H -0.34 -0.01 0.18 -0.55 8.46 7.73 2ys2A20 SER 45 HA -0.06 0.13 0.44 -0.75 4.49 4.23 2ys2A20 SER 45 HB2 -0.10 -0.08 0.17 -0.04 3.95 3.90 2ys2A20 SER 45 HB3 -0.11 0.03 0.14 -0.04 3.93 3.95 2ys2A20 GLY 46 H -0.06 0.07 0.11 -0.55 8.43 8.01 2ys2A20 GLY 46 HA2 0.03 0.09 0.40 -0.51 4.01 4.02 2ys2A20 GLY 46 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 2ys2A20 PRO 47 HA 0.07 0.10 0.41 -0.51 4.44 4.52 2ys2A20 PRO 47 HB2 0.06 -0.01 -0.02 -0.04 2.28 2.27 2ys2A20 PRO 47 HB3 0.14 0.04 0.10 -0.04 2.02 2.27 2ys2A20 PRO 47 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 2ys2A20 PRO 47 HG3 0.07 0.05 0.08 -0.04 2.03 2.19 2ys2A20 PRO 47 HD2 0.04 0.08 0.23 -0.04 3.68 3.98 2ys2A20 PRO 47 HD3 0.11 0.21 0.19 -0.04 3.65 4.12 2ys2A20 SER 48 H 0.02 0.15 -0.11 -0.55 8.46 7.97 2ys2A20 SER 48 HA 0.01 0.19 0.88 -0.75 4.49 4.80 2ys2A20 SER 48 HB2 0.01 -0.04 0.06 -0.04 3.95 3.93 2ys2A20 SER 48 HB3 0.01 0.04 -0.07 -0.04 3.93 3.88 2ys2A20 SER 49 H -0.00 0.13 0.10 -0.55 8.46 8.15 2ys2A20 SER 49 HA -0.00 0.01 0.30 -0.75 4.49 4.04 2ys2A20 SER 49 HB2 0.00 -0.05 -0.07 -0.04 3.95 3.79 2ys2A20 SER 49 HB3 -0.00 0.16 0.02 -0.04 3.93 4.07 2ys2A20 GLY 50 H -0.01 0.01 -0.41 -0.55 8.43 7.47 2ys2A20 GLY 50 HA2 -0.03 0.21 0.46 -0.51 4.01 4.14 2ys2A20 GLY 50 HA3 -0.04 0.12 0.01 -0.51 4.01 3.59