============================================================================= 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 -5.508 -0.530 9.708 -99.200 -91.000 TYR 15 0.840 2.028 0.270 -3.794 -99.200 -91.000 HIS 16 0.900 -3.097 7.099 -4.324 -99.200 -91.000 PHE 19 1.000 6.200 9.354 -9.116 -99.200 -91.000 PHE 20 1.000 -1.676 16.178 -5.936 -99.200 -91.000 PHE 25 1.000 -2.739 11.259 -5.613 -99.200 -91.000 TRP 41 1.040 -5.429 -7.237 -1.320 -99.200 -91.000 TRP6 41 1.020 -6.394 -9.376 -1.080 -99.200 -91.000 TYR 44 0.840 -9.151 -9.432 -14.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A13 GLY 1 HA2 -0.00 -0.06 0.17 -0.51 4.01 3.61 2ys2A13 GLY 1 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.64 2ys2A13 SER 2 H -0.00 0.13 0.14 -0.55 8.46 8.18 2ys2A13 SER 2 HA -0.00 0.20 0.86 -0.75 4.49 4.80 2ys2A13 SER 2 HB2 -0.00 0.02 -0.12 -0.04 3.95 3.81 2ys2A13 SER 2 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2ys2A13 SER 3 H -0.00 0.21 0.19 -0.55 8.46 8.31 2ys2A13 SER 3 HA -0.01 0.20 0.83 -0.75 4.49 4.76 2ys2A13 SER 3 HB2 -0.01 0.05 -0.16 -0.04 3.95 3.79 2ys2A13 SER 3 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2ys2A13 GLY 4 H -0.01 0.13 -0.00 -0.55 8.43 8.00 2ys2A13 GLY 4 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 2ys2A13 GLY 4 HA3 -0.01 0.14 0.52 -0.51 4.01 4.15 2ys2A13 SER 5 H -0.01 0.18 0.10 -0.55 8.46 8.18 2ys2A13 SER 5 HA -0.01 0.19 0.97 -0.75 4.49 4.89 2ys2A13 SER 5 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.03 2ys2A13 SER 5 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.92 2ys2A13 SER 6 H -0.01 0.26 0.11 -0.55 8.46 8.27 2ys2A13 SER 6 HA -0.01 0.16 0.91 -0.75 4.49 4.80 2ys2A13 SER 6 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 2ys2A13 SER 6 HB3 -0.01 0.01 -0.12 -0.04 3.93 3.77 2ys2A13 GLY 7 H -0.01 0.20 -0.03 -0.55 8.43 8.04 2ys2A13 GLY 7 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 2ys2A13 GLY 7 HA3 -0.02 0.15 0.79 -0.51 4.01 4.41 2ys2A13 ASN 8 H -0.01 0.20 -0.01 -0.55 8.53 8.16 2ys2A13 ASN 8 HA 0.00 0.26 0.96 -0.75 4.76 5.23 2ys2A13 ASN 8 HB2 -0.00 -0.04 -0.01 -0.04 2.88 2.79 2ys2A13 ASN 8 HB3 0.01 0.10 0.10 -0.04 2.79 2.95 2ys2A13 ASN 8 HD21 -0.03 -0.06 -0.07 -0.04 7.03 6.83 2ys2A13 ASN 8 HD22 -0.03 0.03 -0.10 -0.04 7.74 7.59 2ys2A13 PRO 9 HA 0.00 0.08 0.38 -0.51 4.44 4.39 2ys2A13 PRO 9 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 2ys2A13 PRO 9 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2ys2A13 PRO 9 HG2 0.05 0.06 0.01 -0.04 2.03 2.11 2ys2A13 PRO 9 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 2ys2A13 PRO 9 HD2 0.02 0.14 0.24 -0.04 3.68 4.04 2ys2A13 PRO 9 HD3 0.01 0.16 0.18 -0.04 3.65 3.97 2ys2A13 HIS 10 H 0.08 0.16 -0.47 -0.55 8.41 7.63 2ys2A13 HIS 10 HA -0.01 0.06 0.34 -0.75 4.63 4.26 2ys2A13 HIS 10 HB2 -0.00 0.15 -0.43 -0.04 3.26 2.94 2ys2A13 HIS 10 HB3 -0.00 0.03 -0.29 -0.04 3.20 2.89 2ys2A13 HIS 10 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 2ys2A13 HIS 10 HE1 0.00 0.01 0.06 -0.04 7.75 7.79 2ys2A13 LEU 11 H 0.22 0.12 0.08 -0.55 8.37 8.24 2ys2A13 LEU 11 HA -0.05 0.19 0.67 -0.75 4.35 4.40 2ys2A13 LEU 11 HB2 -0.02 0.04 0.05 -0.04 1.64 1.68 2ys2A13 LEU 11 HB3 -0.02 -0.04 0.16 -0.04 1.64 1.70 2ys2A13 LEU 11 HG -0.04 -0.01 -0.32 -0.04 1.64 1.23 2ys2A13 LEU 11 HD13 -0.16 0.00 0.01 -0.04 0.93 0.75 2ys2A13 LEU 11 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2ys2A13 LEU 12 H -0.49 0.05 0.04 -0.55 8.37 7.43 2ys2A13 LEU 12 HA -0.11 0.07 0.44 -0.75 4.35 4.00 2ys2A13 LEU 12 HB2 -0.26 -0.03 0.16 -0.04 1.64 1.47 2ys2A13 LEU 12 HB3 -0.34 0.04 0.24 -0.04 1.64 1.53 2ys2A13 LEU 12 HG -0.06 0.02 0.04 -0.04 1.64 1.60 2ys2A13 LEU 12 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 2ys2A13 LEU 12 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.72 2ys2A13 VAL 13 H -0.08 0.65 0.26 -0.55 8.24 8.52 2ys2A13 VAL 13 HA -0.04 0.18 0.80 -0.75 4.13 4.31 2ys2A13 VAL 13 HB -0.01 0.04 0.05 -0.04 2.12 2.16 2ys2A13 VAL 13 HG13 0.02 0.01 0.06 -0.04 0.97 1.02 2ys2A13 VAL 13 HG23 -0.01 -0.00 -0.58 -0.04 0.95 0.31 2ys2A13 LYS 14 H -0.07 0.02 -0.07 -0.55 8.42 7.74 2ys2A13 LYS 14 HA -0.12 0.10 0.43 -0.75 4.32 3.97 2ys2A13 LYS 14 HB2 -0.14 -0.09 0.10 -0.04 1.87 1.69 2ys2A13 LYS 14 HB3 -0.27 -0.00 0.14 -0.04 1.79 1.62 2ys2A13 LYS 14 HG2 -0.11 0.34 0.11 -0.04 1.46 1.75 2ys2A13 LYS 14 HG3 -0.09 -0.03 0.09 -0.04 1.46 1.38 2ys2A13 LYS 14 HD2 -0.04 -0.18 0.08 -0.04 1.69 1.51 2ys2A13 LYS 14 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 2ys2A13 LYS 14 HE2 0.28 -0.03 0.04 -0.04 2.99 3.24 2ys2A13 LYS 14 HE3 0.13 0.02 0.02 -0.04 2.99 3.13 2ys2A13 TYR 15 H -0.54 0.25 0.20 -0.55 8.29 7.65 2ys2A13 TYR 15 HA -0.09 0.19 0.77 -0.75 4.56 4.68 2ys2A13 TYR 15 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 2ys2A13 TYR 15 HB3 -0.04 0.13 -0.13 -0.04 2.98 2.91 2ys2A13 TYR 15 HD2 -0.05 0.04 -0.45 -0.04 7.15 6.64 2ys2A13 TYR 15 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 2ys2A13 HIS 16 H 0.16 0.23 0.15 -0.55 8.41 8.40 2ys2A13 HIS 16 HA -0.11 -0.00 0.76 -0.75 4.63 4.52 2ys2A13 HIS 16 HB2 -0.15 0.11 0.17 -0.04 3.26 3.35 2ys2A13 HIS 16 HB3 -0.29 -0.09 -0.01 -0.04 3.20 2.77 2ys2A13 HIS 16 HD2 -0.15 0.07 -0.08 -0.04 6.97 6.76 2ys2A13 HIS 16 HE1 -0.30 0.05 -0.26 -0.04 7.75 7.19 2ys2A13 SER 17 H 0.01 0.13 0.14 -0.55 8.46 8.19 2ys2A13 SER 17 HA 0.05 0.18 0.53 -0.75 4.49 4.49 2ys2A13 SER 17 HB2 0.09 0.03 0.11 -0.04 3.95 4.14 2ys2A13 SER 17 HB3 0.01 -0.01 0.17 -0.04 3.93 4.05 2ys2A13 GLY 18 H -0.10 0.45 -0.77 -0.55 8.43 7.46 2ys2A13 GLY 18 HA2 -0.24 0.18 0.47 -0.51 4.01 3.91 2ys2A13 GLY 18 HA3 -0.02 -0.15 0.28 -0.51 4.01 3.61 2ys2A13 PHE 19 H 0.16 0.15 0.18 -0.55 8.34 8.28 2ys2A13 PHE 19 HA 0.20 0.26 0.95 -0.75 4.62 5.28 2ys2A13 PHE 19 HB2 0.08 0.00 -0.02 -0.04 3.15 3.17 2ys2A13 PHE 19 HB3 0.10 0.03 0.05 -0.04 3.06 3.19 2ys2A13 PHE 19 HD2 0.07 -0.00 -0.01 -0.04 7.28 7.29 2ys2A13 PHE 19 HE2 0.03 0.02 -0.05 -0.04 7.38 7.35 2ys2A13 PHE 19 HZ 0.02 0.02 -0.05 -0.04 7.32 7.27 2ys2A13 PHE 20 H 0.40 0.18 0.11 -0.55 8.34 8.48 2ys2A13 PHE 20 HA -0.09 0.25 0.73 -0.75 4.62 4.75 2ys2A13 PHE 20 HB2 -0.17 -0.01 0.05 -0.04 3.15 2.99 2ys2A13 PHE 20 HB3 -0.07 -0.03 0.20 -0.04 3.06 3.12 2ys2A13 PHE 20 HD2 -0.92 -0.06 -0.20 -0.04 7.28 6.05 2ys2A13 PHE 20 HE2 -0.36 0.09 -0.13 -0.04 7.38 6.94 2ys2A13 PHE 20 HZ -0.19 0.16 -0.32 -0.04 7.32 6.93 2ys2A13 VAL 21 H -0.18 0.52 0.26 -0.55 8.24 8.28 2ys2A13 VAL 21 HA -0.12 0.11 0.96 -0.75 4.13 4.32 2ys2A13 VAL 21 HB -0.04 0.06 -0.02 -0.04 2.12 2.07 2ys2A13 VAL 21 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 2ys2A13 VAL 21 HG23 0.04 0.02 -0.27 -0.04 0.95 0.70 2ys2A13 ASP 22 H -0.14 0.14 0.14 -0.55 8.40 7.99 2ys2A13 ASP 22 HA -0.12 0.02 0.32 -0.75 4.63 4.10 2ys2A13 ASP 22 HB2 -0.13 0.20 -0.28 -0.04 2.71 2.47 2ys2A13 ASP 22 HB3 -0.10 0.03 0.20 -0.04 2.70 2.78 2ys2A13 GLY 23 H -0.30 0.03 -0.17 -0.55 8.43 7.45 2ys2A13 GLY 23 HA2 -0.25 -0.01 0.21 -0.51 4.01 3.45 2ys2A13 GLY 23 HA3 -0.13 0.03 0.33 -0.51 4.01 3.72 2ys2A13 LYS 24 H -1.25 0.11 -0.56 -0.55 8.42 6.16 2ys2A13 LYS 24 HA -0.34 0.14 0.38 -0.75 4.32 3.75 2ys2A13 LYS 24 HB2 -0.22 0.12 -0.25 -0.04 1.87 1.47 2ys2A13 LYS 24 HB3 -0.10 -0.06 -0.06 -0.04 1.79 1.53 2ys2A13 LYS 24 HG2 -0.04 -0.03 0.21 -0.04 1.46 1.56 2ys2A13 LYS 24 HG3 -0.10 0.12 -0.12 -0.04 1.46 1.31 2ys2A13 LYS 24 HD2 -0.00 -0.03 -0.16 -0.04 1.69 1.46 2ys2A13 LYS 24 HD3 0.00 -0.10 -0.03 -0.04 1.68 1.51 2ys2A13 LYS 24 HE2 -0.06 0.06 -0.05 -0.04 2.99 2.90 2ys2A13 LYS 24 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 2ys2A13 PHE 25 H 0.06 0.28 0.02 -0.55 8.34 8.14 2ys2A13 PHE 25 HA 0.08 0.23 0.69 -0.75 4.62 4.86 2ys2A13 PHE 25 HB2 0.05 -0.11 0.09 -0.04 3.15 3.13 2ys2A13 PHE 25 HB3 0.03 -0.37 0.09 -0.04 3.06 2.76 2ys2A13 PHE 25 HD2 0.05 0.04 -0.16 -0.04 7.28 7.17 2ys2A13 PHE 25 HE2 -0.12 0.00 -0.14 -0.04 7.38 7.09 2ys2A13 PHE 25 HZ -0.29 0.15 -0.00 -0.04 7.32 7.13 2ys2A13 LEU 26 H 0.27 0.02 0.23 -0.55 8.37 8.34 2ys2A13 LEU 26 HA 0.08 0.29 0.92 -0.75 4.35 4.88 2ys2A13 LEU 26 HB2 0.13 -0.13 0.12 -0.04 1.64 1.72 2ys2A13 LEU 26 HB3 0.08 0.06 0.14 -0.04 1.64 1.87 2ys2A13 LEU 26 HG 0.12 0.25 -0.01 -0.04 1.64 1.96 2ys2A13 LEU 26 HD13 0.13 -0.03 -0.02 -0.04 0.93 0.97 2ys2A13 LEU 26 HD23 0.01 0.08 -0.19 -0.04 0.89 0.75 2ys2A13 CYS 27 H 0.12 -0.13 0.12 -0.55 8.50 8.05 2ys2A13 CYS 27 HA 0.03 0.29 0.60 -0.75 4.58 4.75 2ys2A13 CYS 27 HB2 0.00 0.05 -0.10 -0.04 2.97 2.89 2ys2A13 CYS 27 HB3 0.00 0.16 -0.53 -0.04 2.97 2.56 2ys2A13 CYS 28 H 0.07 -0.08 -0.05 -0.55 8.50 7.89 2ys2A13 CYS 28 HA 0.03 0.34 0.75 -0.75 4.58 4.94 2ys2A13 CYS 28 HB2 0.04 0.07 0.10 -0.04 2.97 3.15 2ys2A13 CYS 28 HB3 0.01 0.07 -0.07 -0.04 2.97 2.94 2ys2A13 GLN 29 H 0.10 0.01 -0.49 -0.55 8.47 7.54 2ys2A13 GLN 29 HA 0.10 0.25 0.11 -0.75 4.36 4.07 2ys2A13 GLN 29 HB2 0.05 0.04 -0.32 -0.04 2.15 1.87 2ys2A13 GLN 29 HB3 0.04 0.01 0.15 -0.04 2.02 2.17 2ys2A13 GLN 29 HG2 0.03 -0.00 -0.04 -0.04 2.40 2.34 2ys2A13 GLN 29 HG3 0.04 0.12 0.00 -0.04 2.39 2.51 2ys2A13 GLN 29 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2ys2A13 GLN 29 HE22 0.03 0.18 -0.04 -0.04 7.69 7.82 2ys2A13 GLN 30 H 0.27 -0.15 -0.49 -0.55 8.47 7.55 2ys2A13 GLN 30 HA 0.13 0.18 0.82 -0.75 4.36 4.73 2ys2A13 GLN 30 HB2 0.28 -0.11 -0.02 -0.04 2.15 2.26 2ys2A13 GLN 30 HB3 0.22 -0.07 -0.07 -0.04 2.02 2.06 2ys2A13 GLN 30 HG2 0.09 0.08 -0.02 -0.04 2.40 2.52 2ys2A13 GLN 30 HG3 0.10 0.03 -0.08 -0.04 2.39 2.39 2ys2A13 GLN 30 HE21 0.06 0.01 -0.01 -0.04 6.97 6.99 2ys2A13 GLN 30 HE22 0.07 0.01 0.01 -0.04 7.69 7.73 2ys2A13 SER 31 H 0.10 0.17 0.19 -0.55 8.46 8.38 2ys2A13 SER 31 HA 0.10 0.15 0.50 -0.75 4.49 4.48 2ys2A13 SER 31 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 2ys2A13 SER 31 HB3 0.06 -0.08 0.15 -0.04 3.93 4.02 2ys2A13 CYS 32 H 0.12 -0.03 -0.10 -0.55 8.50 7.94 2ys2A13 CYS 32 HA 0.06 0.04 0.30 -0.75 4.58 4.23 2ys2A13 CYS 32 HB2 0.09 0.03 0.07 -0.04 2.97 3.12 2ys2A13 CYS 32 HB3 0.14 -0.04 -0.14 -0.04 2.97 2.89 2ys2A13 LYS 33 H 0.01 0.05 0.15 -0.55 8.42 8.07 2ys2A13 LYS 33 HA -0.27 0.26 0.74 -0.75 4.32 4.29 2ys2A13 LYS 33 HB2 -0.15 0.05 0.07 -0.04 1.87 1.80 2ys2A13 LYS 33 HB3 -0.06 -0.05 0.09 -0.04 1.79 1.73 2ys2A13 LYS 33 HG2 -0.13 0.01 -0.12 -0.04 1.46 1.17 2ys2A13 LYS 33 HG3 -0.43 0.03 0.04 -0.04 1.46 1.06 2ys2A13 LYS 33 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.53 2ys2A13 LYS 33 HD3 -0.12 0.00 -0.02 -0.04 1.68 1.49 2ys2A13 LYS 33 HE2 -0.12 -0.01 -0.01 -0.04 2.99 2.81 2ys2A13 LYS 33 HE3 -0.37 0.01 -0.01 -0.04 2.99 2.57 2ys2A13 ALA 34 H 0.04 0.00 0.03 -0.55 8.40 7.93 2ys2A13 ALA 34 HA 0.09 0.26 0.75 -0.75 4.34 4.68 2ys2A13 ALA 34 HB3 0.04 0.00 0.08 -0.04 1.41 1.50 2ys2A13 ALA 35 H 0.18 0.06 -0.80 -0.55 8.40 7.30 2ys2A13 ALA 35 HA 0.10 0.02 0.20 -0.75 4.34 3.91 2ys2A13 ALA 35 HB3 0.20 0.03 -0.18 -0.04 1.41 1.42 2ys2A13 PRO 36 HA -0.02 0.07 0.40 -0.51 4.44 4.38 2ys2A13 PRO 36 HB2 -0.04 0.10 -0.12 -0.04 2.28 2.17 2ys2A13 PRO 36 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2ys2A13 PRO 36 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 2ys2A13 PRO 36 HG3 0.01 0.04 0.03 -0.04 2.03 2.06 2ys2A13 PRO 36 HD2 0.06 0.03 0.12 -0.04 3.68 3.85 2ys2A13 PRO 36 HD3 0.04 0.12 0.11 -0.04 3.65 3.89 2ys2A13 GLY 37 H -0.13 0.14 0.02 -0.55 8.43 7.91 2ys2A13 GLY 37 HA2 -0.67 -0.07 0.08 -0.51 4.01 2.84 2ys2A13 GLY 37 HA3 -0.27 -0.02 0.16 -0.51 4.01 3.38 2ys2A13 CYS 38 H -0.61 -0.00 0.06 -0.55 8.50 7.40 2ys2A13 CYS 38 HA -0.13 0.14 0.40 -0.75 4.58 4.22 2ys2A13 CYS 38 HB2 -0.08 0.06 -0.01 -0.04 2.97 2.90 2ys2A13 CYS 38 HB3 -0.06 0.01 0.05 -0.04 2.97 2.93 2ys2A13 THR 39 H -0.29 0.03 -0.09 -0.55 8.28 7.38 2ys2A13 THR 39 HA -0.16 0.06 0.54 -0.75 4.39 4.08 2ys2A13 THR 39 HB -0.54 0.03 0.18 -0.04 4.32 3.95 2ys2A13 THR 39 HG23 -0.19 0.00 -0.06 -0.04 1.22 0.94 2ys2A13 LEU 40 H -0.14 0.17 0.24 -0.55 8.37 8.08 2ys2A13 LEU 40 HA -0.08 0.17 0.86 -0.75 4.35 4.54 2ys2A13 LEU 40 HB2 -0.17 0.12 -0.05 -0.04 1.64 1.50 2ys2A13 LEU 40 HB3 -0.21 0.00 -0.03 -0.04 1.64 1.36 2ys2A13 LEU 40 HG -0.63 -0.03 -0.02 -0.04 1.64 0.92 2ys2A13 LEU 40 HD13 -0.12 0.01 0.02 -0.04 0.93 0.79 2ys2A13 LEU 40 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.48 2ys2A13 TRP 41 H -0.14 0.15 0.09 -0.55 7.97 7.52 2ys2A13 TRP 41 HA -0.07 0.14 0.70 -0.75 4.62 4.64 2ys2A13 TRP 41 HB2 -0.04 0.00 0.02 -0.04 3.23 3.18 2ys2A13 TRP 41 HB3 -0.06 0.03 0.04 -0.04 3.23 3.20 2ys2A13 TRP 41 HD1 -0.08 0.01 0.09 -0.04 7.22 7.20 2ys2A13 TRP 41 HE1 -0.05 -0.00 0.03 -0.04 10.20 10.13 2ys2A13 TRP 41 HE3 -0.02 -0.01 -0.05 -0.04 7.59 7.47 2ys2A13 TRP 41 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.39 2ys2A13 TRP 41 HZ3 -0.01 -0.01 0.02 -0.04 7.13 7.09 2ys2A13 TRP 41 HH2 -0.01 0.00 0.02 -0.04 7.19 7.16 2ys2A13 GLU 42 H 0.00 0.36 0.07 -0.55 8.60 8.49 2ys2A13 GLU 42 HA -0.08 0.04 0.67 -0.75 4.29 4.17 2ys2A13 GLU 42 HB2 -0.11 -0.04 -0.01 -0.04 2.09 1.89 2ys2A13 GLU 42 HB3 -0.29 0.03 -0.26 -0.04 1.99 1.43 2ys2A13 GLU 42 HG2 -0.15 -0.00 -0.11 -0.04 2.34 2.04 2ys2A13 GLU 42 HG3 -0.14 0.17 -0.17 -0.04 2.34 2.15 2ys2A13 ALA 43 H 0.05 0.13 0.08 -0.55 8.40 8.11 2ys2A13 ALA 43 HA 0.05 0.07 0.35 -0.75 4.34 4.05 2ys2A13 ALA 43 HB3 0.07 -0.00 0.10 -0.04 1.41 1.53 2ys2A13 TYR 44 H 0.13 0.04 -0.07 -0.55 8.29 7.83 2ys2A13 TYR 44 HA -0.01 -0.02 0.49 -0.75 4.56 4.27 2ys2A13 TYR 44 HB2 -0.02 -0.01 0.07 -0.04 3.06 3.06 2ys2A13 TYR 44 HB3 -0.04 -0.02 0.12 -0.04 2.98 3.00 2ys2A13 TYR 44 HD2 -0.03 -0.05 -0.03 -0.04 7.15 6.99 2ys2A13 TYR 44 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 2ys2A13 SER 45 H -0.13 -0.02 0.25 -0.55 8.46 8.02 2ys2A13 SER 45 HA -0.43 0.23 0.93 -0.75 4.49 4.46 2ys2A13 SER 45 HB2 -0.10 -0.06 0.12 -0.04 3.95 3.87 2ys2A13 SER 45 HB3 -0.14 -0.01 0.00 -0.04 3.93 3.75 2ys2A13 GLY 46 H -0.10 -0.01 0.08 -0.55 8.43 7.86 2ys2A13 GLY 46 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 2ys2A13 GLY 46 HA3 -0.06 0.12 0.44 -0.51 4.01 4.00 2ys2A13 PRO 47 HA 0.04 0.12 0.48 -0.51 4.44 4.57 2ys2A13 PRO 47 HB2 0.05 0.07 -0.00 -0.04 2.28 2.36 2ys2A13 PRO 47 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 2ys2A13 PRO 47 HG2 0.12 -0.00 0.13 -0.04 2.03 2.23 2ys2A13 PRO 47 HG3 0.16 0.06 0.09 -0.04 2.03 2.30 2ys2A13 PRO 47 HD2 0.34 0.20 0.12 -0.04 3.68 4.30 2ys2A13 PRO 47 HD3 0.21 -0.07 0.19 -0.04 3.65 3.94 2ys2A13 SER 48 H 0.08 0.11 -0.04 -0.55 8.46 8.07 2ys2A13 SER 48 HA 0.03 0.15 0.72 -0.75 4.49 4.64 2ys2A13 SER 48 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 2ys2A13 SER 48 HB3 0.04 -0.02 0.10 -0.04 3.93 4.01 2ys2A13 SER 49 H 0.02 0.24 0.07 -0.55 8.46 8.25 2ys2A13 SER 49 HA 0.02 0.07 0.47 -0.75 4.49 4.29 2ys2A13 SER 49 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 2ys2A13 SER 49 HB3 0.01 -0.01 0.22 -0.04 3.93 4.11 2ys2A13 GLY 50 H 0.02 0.30 0.13 -0.55 8.43 8.34 2ys2A13 GLY 50 HA2 0.01 0.05 0.13 -0.51 4.01 3.69 2ys2A13 GLY 50 HA3 0.01 0.15 0.40 -0.51 4.01 4.06