============================================================================= 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 3.471 -5.081 7.145 -99.200 -91.000 TYR 15 0.840 2.199 1.742 -4.477 -99.200 -91.000 HIS 16 0.900 -3.284 7.011 -4.358 -99.200 -91.000 PHE 19 1.000 6.241 9.608 -10.375 -99.200 -91.000 PHE 20 1.000 -1.757 15.637 -6.188 -99.200 -91.000 PHE 25 1.000 -2.661 11.169 -5.815 -99.200 -91.000 TRP 41 1.040 -1.155 -9.403 -3.119 -99.200 -91.000 TRP6 41 1.020 0.610 -9.504 -1.557 -99.200 -91.000 TYR 44 0.840 -12.677 -9.637 -7.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A14 GLY 1 HA2 -0.01 -0.07 0.17 -0.51 4.01 3.59 2ys2A14 GLY 1 HA3 -0.01 0.00 0.19 -0.51 4.01 3.68 2ys2A14 SER 2 H -0.01 0.07 0.09 -0.55 8.46 8.07 2ys2A14 SER 2 HA -0.01 0.10 0.48 -0.75 4.49 4.31 2ys2A14 SER 2 HB2 -0.01 -0.08 0.16 -0.04 3.95 3.99 2ys2A14 SER 2 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.88 2ys2A14 SER 3 H -0.01 -0.00 0.02 -0.55 8.46 7.92 2ys2A14 SER 3 HA -0.01 0.11 0.57 -0.75 4.49 4.41 2ys2A14 SER 3 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2ys2A14 SER 3 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 2ys2A14 GLY 4 H -0.01 0.13 0.13 -0.55 8.43 8.13 2ys2A14 GLY 4 HA2 -0.02 0.19 0.86 -0.51 4.01 4.53 2ys2A14 GLY 4 HA3 -0.02 0.03 0.30 -0.51 4.01 3.81 2ys2A14 SER 5 H -0.02 0.24 0.14 -0.55 8.46 8.27 2ys2A14 SER 5 HA -0.02 0.18 0.93 -0.75 4.49 4.83 2ys2A14 SER 5 HB2 -0.02 0.01 -0.13 -0.04 3.95 3.77 2ys2A14 SER 5 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 2ys2A14 SER 6 H -0.02 0.20 0.14 -0.55 8.46 8.22 2ys2A14 SER 6 HA -0.04 0.18 0.96 -0.75 4.49 4.83 2ys2A14 SER 6 HB2 -0.04 0.01 -0.03 -0.04 3.95 3.85 2ys2A14 SER 6 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 2ys2A14 GLY 7 H -0.04 0.20 0.06 -0.55 8.43 8.11 2ys2A14 GLY 7 HA2 -0.03 0.17 0.76 -0.51 4.01 4.41 2ys2A14 GLY 7 HA3 -0.03 0.02 0.37 -0.51 4.01 3.86 2ys2A14 ASN 8 H -0.03 0.42 -0.10 -0.55 8.53 8.27 2ys2A14 ASN 8 HA -0.04 0.16 0.64 -0.75 4.76 4.76 2ys2A14 ASN 8 HB2 -0.02 0.12 -0.04 -0.04 2.88 2.90 2ys2A14 ASN 8 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 2ys2A14 ASN 8 HD21 -0.00 -0.04 0.06 -0.04 7.03 7.01 2ys2A14 ASN 8 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.65 2ys2A14 PRO 9 HA -0.13 0.09 0.40 -0.51 4.44 4.29 2ys2A14 PRO 9 HB2 -0.48 0.02 0.06 -0.04 2.28 1.85 2ys2A14 PRO 9 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 2ys2A14 PRO 9 HG2 -0.42 0.04 -0.00 -0.04 2.03 1.60 2ys2A14 PRO 9 HG3 -0.15 0.05 0.06 -0.04 2.03 1.94 2ys2A14 PRO 9 HD2 -0.07 0.12 0.22 -0.04 3.68 3.91 2ys2A14 PRO 9 HD3 -0.08 0.15 0.15 -0.04 3.65 3.83 2ys2A14 HIS 10 H -0.06 0.08 -0.68 -0.55 8.41 7.20 2ys2A14 HIS 10 HA 0.01 0.14 0.83 -0.75 4.63 4.85 2ys2A14 HIS 10 HB2 0.03 -0.00 -0.04 -0.04 3.26 3.21 2ys2A14 HIS 10 HB3 0.03 -0.02 -0.13 -0.04 3.20 3.03 2ys2A14 HIS 10 HD2 0.01 0.05 0.01 -0.04 6.97 6.99 2ys2A14 HIS 10 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 2ys2A14 LEU 11 H 0.09 0.07 0.08 -0.55 8.37 8.07 2ys2A14 LEU 11 HA 0.02 0.23 0.92 -0.75 4.35 4.76 2ys2A14 LEU 11 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 2ys2A14 LEU 11 HB3 0.01 0.06 -0.06 -0.04 1.64 1.61 2ys2A14 LEU 11 HG 0.03 0.02 0.02 -0.04 1.64 1.66 2ys2A14 LEU 11 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2ys2A14 LEU 11 HD23 0.04 0.01 0.05 -0.04 0.89 0.94 2ys2A14 LEU 12 H 0.05 0.05 0.09 -0.55 8.37 8.02 2ys2A14 LEU 12 HA 0.03 0.19 0.87 -0.75 4.35 4.68 2ys2A14 LEU 12 HB2 0.02 0.08 -0.05 -0.04 1.64 1.65 2ys2A14 LEU 12 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 2ys2A14 LEU 12 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 2ys2A14 LEU 12 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2ys2A14 LEU 12 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2ys2A14 VAL 13 H 0.04 0.25 -0.04 -0.55 8.24 7.94 2ys2A14 VAL 13 HA -0.00 0.16 0.83 -0.75 4.13 4.36 2ys2A14 VAL 13 HB -0.07 0.03 -0.04 -0.04 2.12 2.00 2ys2A14 VAL 13 HG13 -0.10 -0.00 -0.07 -0.04 0.97 0.75 2ys2A14 VAL 13 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 2ys2A14 LYS 14 H 0.01 0.21 0.13 -0.55 8.42 8.22 2ys2A14 LYS 14 HA 0.07 0.18 0.86 -0.75 4.32 4.68 2ys2A14 LYS 14 HB2 -0.03 -0.06 0.03 -0.04 1.87 1.77 2ys2A14 LYS 14 HB3 -0.03 0.10 0.12 -0.04 1.79 1.94 2ys2A14 LYS 14 HG2 0.03 -0.21 -0.46 -0.04 1.46 0.78 2ys2A14 LYS 14 HG3 0.00 0.09 -0.05 -0.04 1.46 1.47 2ys2A14 LYS 14 HD2 0.04 0.37 0.09 -0.04 1.69 2.15 2ys2A14 LYS 14 HD3 0.08 -0.01 0.03 -0.04 1.68 1.75 2ys2A14 LYS 14 HE2 0.06 0.03 -0.02 -0.04 2.99 3.01 2ys2A14 LYS 14 HE3 0.12 -0.18 0.10 -0.04 2.99 2.98 2ys2A14 TYR 15 H 0.13 0.26 0.16 -0.55 8.29 8.28 2ys2A14 TYR 15 HA -0.14 0.18 0.61 -0.75 4.56 4.45 2ys2A14 TYR 15 HB2 -0.06 0.02 0.11 -0.04 3.06 3.08 2ys2A14 TYR 15 HB3 -0.08 0.06 -0.35 -0.04 2.98 2.56 2ys2A14 TYR 15 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.92 2ys2A14 TYR 15 HE2 -0.10 0.02 -0.13 -0.04 6.85 6.61 2ys2A14 HIS 16 H -0.16 0.25 0.14 -0.55 8.41 8.10 2ys2A14 HIS 16 HA -0.51 0.05 0.96 -0.75 4.63 4.38 2ys2A14 HIS 16 HB2 -0.33 0.08 0.22 -0.04 3.26 3.19 2ys2A14 HIS 16 HB3 -0.53 -0.01 0.09 -0.04 3.20 2.72 2ys2A14 HIS 16 HD2 -0.23 0.04 -0.02 -0.04 6.97 6.72 2ys2A14 HIS 16 HE1 -0.27 0.11 -0.19 -0.04 7.75 7.35 2ys2A14 SER 17 H -0.54 0.17 0.09 -0.55 8.46 7.64 2ys2A14 SER 17 HA -0.41 0.15 0.48 -0.75 4.49 3.95 2ys2A14 SER 17 HB2 -0.30 0.01 0.07 -0.04 3.95 3.68 2ys2A14 SER 17 HB3 -0.20 0.01 0.16 -0.04 3.93 3.87 2ys2A14 GLY 18 H -0.24 0.57 -0.69 -0.55 8.43 7.52 2ys2A14 GLY 18 HA2 -0.19 0.13 0.49 -0.51 4.01 3.93 2ys2A14 GLY 18 HA3 -0.04 -0.12 0.21 -0.51 4.01 3.55 2ys2A14 PHE 19 H 0.09 0.14 0.11 -0.55 8.34 8.13 2ys2A14 PHE 19 HA 0.17 0.17 0.50 -0.75 4.62 4.70 2ys2A14 PHE 19 HB2 0.06 0.01 0.02 -0.04 3.15 3.20 2ys2A14 PHE 19 HB3 0.08 -0.02 0.11 -0.04 3.06 3.19 2ys2A14 PHE 19 HD2 0.06 0.00 0.04 -0.04 7.28 7.34 2ys2A14 PHE 19 HE2 0.04 0.03 -0.01 -0.04 7.38 7.40 2ys2A14 PHE 19 HZ 0.04 0.03 -0.02 -0.04 7.32 7.32 2ys2A14 PHE 20 H 0.37 0.17 0.08 -0.55 8.34 8.41 2ys2A14 PHE 20 HA -0.03 0.30 1.00 -0.75 4.62 5.14 2ys2A14 PHE 20 HB2 -0.20 0.01 -0.12 -0.04 3.15 2.80 2ys2A14 PHE 20 HB3 -0.08 -0.04 0.15 -0.04 3.06 3.05 2ys2A14 PHE 20 HD2 -1.09 -0.07 -0.27 -0.04 7.28 5.81 2ys2A14 PHE 20 HE2 -0.39 0.05 -0.30 -0.04 7.38 6.71 2ys2A14 PHE 20 HZ -0.23 0.20 -0.28 -0.04 7.32 6.97 2ys2A14 VAL 21 H -0.24 0.42 0.10 -0.55 8.24 7.97 2ys2A14 VAL 21 HA -0.17 0.15 0.97 -0.75 4.13 4.32 2ys2A14 VAL 21 HB -0.10 -0.02 0.06 -0.04 2.12 2.02 2ys2A14 VAL 21 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.64 2ys2A14 VAL 21 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.71 2ys2A14 ASP 22 H -0.16 0.15 0.14 -0.55 8.40 7.99 2ys2A14 ASP 22 HA -0.13 0.03 0.33 -0.75 4.63 4.11 2ys2A14 ASP 22 HB2 -0.15 0.16 0.02 -0.04 2.71 2.70 2ys2A14 ASP 22 HB3 -0.10 0.02 0.13 -0.04 2.70 2.71 2ys2A14 GLY 23 H -0.33 0.04 -0.25 -0.55 8.43 7.35 2ys2A14 GLY 23 HA2 -0.19 -0.01 0.18 -0.51 4.01 3.48 2ys2A14 GLY 23 HA3 -0.11 0.03 0.31 -0.51 4.01 3.73 2ys2A14 LYS 24 H -1.09 0.27 -0.70 -0.55 8.42 6.35 2ys2A14 LYS 24 HA -0.24 0.12 0.57 -0.75 4.32 4.02 2ys2A14 LYS 24 HB2 -0.18 0.11 -0.21 -0.04 1.87 1.55 2ys2A14 LYS 24 HB3 -0.21 0.03 -0.07 -0.04 1.79 1.50 2ys2A14 LYS 24 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.35 2ys2A14 LYS 24 HG3 -0.01 -0.24 0.03 -0.04 1.46 1.19 2ys2A14 LYS 24 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.56 2ys2A14 LYS 24 HD3 -0.05 0.04 0.00 -0.04 1.68 1.64 2ys2A14 LYS 24 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.94 2ys2A14 LYS 24 HE3 0.03 0.29 0.16 -0.04 2.99 3.43 2ys2A14 PHE 25 H 0.11 0.09 -0.15 -0.55 8.34 7.84 2ys2A14 PHE 25 HA 0.16 0.30 0.80 -0.75 4.62 5.13 2ys2A14 PHE 25 HB2 0.05 -0.15 -0.01 -0.04 3.15 3.00 2ys2A14 PHE 25 HB3 0.01 -0.36 0.07 -0.04 3.06 2.73 2ys2A14 PHE 25 HD2 0.04 0.18 -0.06 -0.04 7.28 7.40 2ys2A14 PHE 25 HE2 -0.20 0.13 0.03 -0.04 7.38 7.30 2ys2A14 PHE 25 HZ -0.38 0.09 0.07 -0.04 7.32 7.06 2ys2A14 LEU 26 H 0.31 0.41 0.17 -0.55 8.37 8.72 2ys2A14 LEU 26 HA 0.09 0.27 0.84 -0.75 4.35 4.79 2ys2A14 LEU 26 HB2 0.19 -0.13 0.11 -0.04 1.64 1.78 2ys2A14 LEU 26 HB3 0.13 0.06 0.08 -0.04 1.64 1.87 2ys2A14 LEU 26 HG 0.07 0.09 -0.08 -0.04 1.64 1.68 2ys2A14 LEU 26 HD13 0.13 -0.04 -0.35 -0.04 0.93 0.63 2ys2A14 LEU 26 HD23 0.18 -0.00 -0.03 -0.04 0.89 1.00 2ys2A14 CYS 27 H 0.08 -0.04 0.05 -0.55 8.50 8.04 2ys2A14 CYS 27 HA -0.01 0.29 0.65 -0.75 4.58 4.76 2ys2A14 CYS 27 HB2 -0.08 0.04 -0.11 -0.04 2.97 2.77 2ys2A14 CYS 27 HB3 -0.11 0.11 -0.60 -0.04 2.97 2.33 2ys2A14 CYS 28 H 0.01 -0.07 -0.02 -0.55 8.50 7.88 2ys2A14 CYS 28 HA 0.03 0.33 0.73 -0.75 4.58 4.91 2ys2A14 CYS 28 HB2 0.04 0.08 0.13 -0.04 2.97 3.17 2ys2A14 CYS 28 HB3 0.01 0.06 -0.08 -0.04 2.97 2.92 2ys2A14 GLN 29 H 0.12 -0.02 -0.44 -0.55 8.47 7.59 2ys2A14 GLN 29 HA 0.15 0.14 0.27 -0.75 4.36 4.16 2ys2A14 GLN 29 HB2 0.05 0.04 -0.33 -0.04 2.15 1.87 2ys2A14 GLN 29 HB3 0.05 -0.02 0.18 -0.04 2.02 2.19 2ys2A14 GLN 29 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.32 2ys2A14 GLN 29 HG3 0.04 0.27 0.08 -0.04 2.39 2.74 2ys2A14 GLN 29 HE21 0.04 0.04 0.10 -0.04 6.97 7.11 2ys2A14 GLN 29 HE22 0.05 0.25 -0.06 -0.04 7.69 7.89 2ys2A14 GLN 30 H 0.27 -0.15 -0.69 -0.55 8.47 7.36 2ys2A14 GLN 30 HA 0.13 0.12 0.63 -0.75 4.36 4.48 2ys2A14 GLN 30 HB2 0.19 -0.11 0.05 -0.04 2.15 2.23 2ys2A14 GLN 30 HB3 0.19 0.03 0.03 -0.04 2.02 2.23 2ys2A14 GLN 30 HG2 0.08 0.04 0.03 -0.04 2.40 2.51 2ys2A14 GLN 30 HG3 0.08 0.00 -0.00 -0.04 2.39 2.43 2ys2A14 GLN 30 HE21 0.09 -0.06 -0.02 -0.04 6.97 6.94 2ys2A14 GLN 30 HE22 0.07 0.08 -0.01 -0.04 7.69 7.78 2ys2A14 SER 31 H 0.10 0.29 0.24 -0.55 8.46 8.54 2ys2A14 SER 31 HA 0.10 0.15 0.33 -0.75 4.49 4.32 2ys2A14 SER 31 HB2 0.05 0.02 0.07 -0.04 3.95 4.06 2ys2A14 SER 31 HB3 0.04 0.05 0.18 -0.04 3.93 4.16 2ys2A14 CYS 32 H 0.10 -0.03 -0.50 -0.55 8.50 7.53 2ys2A14 CYS 32 HA 0.03 -0.01 0.40 -0.75 4.58 4.25 2ys2A14 CYS 32 HB2 0.09 -0.00 -0.02 -0.04 2.97 3.00 2ys2A14 CYS 32 HB3 0.06 -0.03 -0.20 -0.04 2.97 2.76 2ys2A14 LYS 33 H -0.05 0.11 0.19 -0.55 8.42 8.12 2ys2A14 LYS 33 HA -0.41 0.14 0.42 -0.75 4.32 3.72 2ys2A14 LYS 33 HB2 -0.28 0.06 0.13 -0.04 1.87 1.74 2ys2A14 LYS 33 HB3 -0.13 -0.06 0.11 -0.04 1.79 1.67 2ys2A14 LYS 33 HG2 -0.22 -0.01 -0.02 -0.04 1.46 1.17 2ys2A14 LYS 33 HG3 -0.25 0.00 -0.05 -0.04 1.46 1.13 2ys2A14 LYS 33 HD2 -1.56 0.01 -0.02 -0.04 1.69 0.08 2ys2A14 LYS 33 HD3 -0.92 0.02 -0.02 -0.04 1.68 0.73 2ys2A14 LYS 33 HE2 -0.29 -0.01 -0.01 -0.04 2.99 2.65 2ys2A14 LYS 33 HE3 -0.54 -0.01 -0.02 -0.04 2.99 2.39 2ys2A14 ALA 34 H -0.00 0.04 -0.09 -0.55 8.40 7.80 2ys2A14 ALA 34 HA 0.05 0.17 0.53 -0.75 4.34 4.33 2ys2A14 ALA 34 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 2ys2A14 ALA 35 H 0.15 0.38 -1.04 -0.55 8.40 7.34 2ys2A14 ALA 35 HA 0.09 0.06 0.38 -0.75 4.34 4.11 2ys2A14 ALA 35 HB3 0.13 0.01 -0.03 -0.04 1.41 1.47 2ys2A14 PRO 36 HA -0.01 0.02 0.38 -0.51 4.44 4.32 2ys2A14 PRO 36 HB2 -0.02 0.11 -0.10 -0.04 2.28 2.23 2ys2A14 PRO 36 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2ys2A14 PRO 36 HG2 0.02 0.03 0.05 -0.04 2.03 2.08 2ys2A14 PRO 36 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2ys2A14 PRO 36 HD2 0.07 0.04 0.15 -0.04 3.68 3.90 2ys2A14 PRO 36 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 2ys2A14 GLY 37 H -0.14 0.10 0.05 -0.55 8.43 7.89 2ys2A14 GLY 37 HA2 -0.91 -0.09 0.14 -0.51 4.01 2.64 2ys2A14 GLY 37 HA3 -0.26 -0.06 0.24 -0.51 4.01 3.42 2ys2A14 CYS 38 H -0.57 -0.02 0.14 -0.55 8.50 7.50 2ys2A14 CYS 38 HA -0.07 0.12 0.41 -0.75 4.58 4.28 2ys2A14 CYS 38 HB2 -0.04 0.04 -0.00 -0.04 2.97 2.92 2ys2A14 CYS 38 HB3 -0.01 0.01 0.09 -0.04 2.97 3.02 2ys2A14 THR 39 H -0.24 -0.01 -0.12 -0.55 8.28 7.36 2ys2A14 THR 39 HA -0.05 0.10 0.45 -0.75 4.39 4.14 2ys2A14 THR 39 HB -0.16 -0.10 0.10 -0.04 4.32 4.11 2ys2A14 THR 39 HG23 -0.08 -0.02 -0.05 -0.04 1.22 1.03 2ys2A14 LEU 40 H 0.03 0.19 0.06 -0.55 8.37 8.10 2ys2A14 LEU 40 HA 0.09 0.02 0.51 -0.75 4.35 4.21 2ys2A14 LEU 40 HB2 0.04 0.17 -0.41 -0.04 1.64 1.40 2ys2A14 LEU 40 HB3 0.09 0.06 -0.14 -0.04 1.64 1.61 2ys2A14 LEU 40 HG 0.07 0.01 0.09 -0.04 1.64 1.76 2ys2A14 LEU 40 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 2ys2A14 LEU 40 HD23 0.13 0.03 -0.01 -0.04 0.89 0.99 2ys2A14 TRP 41 H 0.26 0.16 0.08 -0.55 7.97 7.93 2ys2A14 TRP 41 HA 0.01 0.04 0.36 -0.75 4.62 4.27 2ys2A14 TRP 41 HB2 -0.00 0.02 0.14 -0.04 3.23 3.36 2ys2A14 TRP 41 HB3 0.00 -0.05 0.14 -0.04 3.23 3.28 2ys2A14 TRP 41 HD1 -0.01 0.02 -0.45 -0.04 7.22 6.75 2ys2A14 TRP 41 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.12 2ys2A14 TRP 41 HE3 -0.01 0.01 0.01 -0.04 7.59 7.56 2ys2A14 TRP 41 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.39 2ys2A14 TRP 41 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 2ys2A14 TRP 41 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 2ys2A14 GLU 42 H 0.25 0.05 -0.11 -0.55 8.60 8.25 2ys2A14 GLU 42 HA 0.20 0.12 0.72 -0.75 4.29 4.57 2ys2A14 GLU 42 HB2 0.07 -0.02 0.12 -0.04 2.09 2.23 2ys2A14 GLU 42 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 2ys2A14 GLU 42 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.28 2ys2A14 GLU 42 HG3 -0.08 -0.10 -0.01 -0.04 2.34 2.11 2ys2A14 ALA 43 H 0.10 0.25 0.24 -0.55 8.40 8.43 2ys2A14 ALA 43 HA 0.19 0.18 0.91 -0.75 4.34 4.87 2ys2A14 ALA 43 HB3 0.08 0.02 0.01 -0.04 1.41 1.49 2ys2A14 TYR 44 H 0.38 0.20 0.06 -0.55 8.29 8.37 2ys2A14 TYR 44 HA 0.02 0.17 0.53 -0.75 4.56 4.53 2ys2A14 TYR 44 HB2 0.01 -0.00 0.13 -0.04 3.06 3.16 2ys2A14 TYR 44 HB3 0.01 0.02 0.17 -0.04 2.98 3.14 2ys2A14 TYR 44 HD2 0.01 -0.03 -0.02 -0.04 7.15 7.06 2ys2A14 TYR 44 HE2 0.01 0.02 -0.05 -0.04 6.85 6.78 2ys2A14 SER 45 H 0.07 0.30 -0.82 -0.55 8.46 7.46 2ys2A14 SER 45 HA 0.06 -0.03 0.29 -0.75 4.49 4.04 2ys2A14 SER 45 HB2 0.04 -0.02 0.04 -0.04 3.95 3.96 2ys2A14 SER 45 HB3 0.03 0.04 0.13 -0.04 3.93 4.09 2ys2A14 GLY 46 H 0.05 0.09 0.05 -0.55 8.43 8.07 2ys2A14 GLY 46 HA2 0.03 0.04 0.48 -0.51 4.01 4.05 2ys2A14 GLY 46 HA3 0.04 0.08 0.36 -0.51 4.01 3.98 2ys2A14 PRO 47 HA 0.02 0.08 0.47 -0.51 4.44 4.50 2ys2A14 PRO 47 HB2 0.02 0.01 0.17 -0.04 2.28 2.44 2ys2A14 PRO 47 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 2ys2A14 PRO 47 HG2 0.04 0.03 0.16 -0.04 2.03 2.21 2ys2A14 PRO 47 HG3 0.04 0.03 0.11 -0.04 2.03 2.17 2ys2A14 PRO 47 HD2 0.07 0.28 0.18 -0.04 3.68 4.16 2ys2A14 PRO 47 HD3 0.05 0.10 0.15 -0.04 3.65 3.91 2ys2A14 SER 48 H 0.02 0.37 0.37 -0.55 8.46 8.67 2ys2A14 SER 48 HA 0.02 0.15 0.91 -0.75 4.49 4.81 2ys2A14 SER 48 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2ys2A14 SER 48 HB3 0.02 -0.05 -0.07 -0.04 3.93 3.79 2ys2A14 SER 49 H 0.01 0.11 0.15 -0.55 8.46 8.18 2ys2A14 SER 49 HA 0.01 0.14 0.59 -0.75 4.49 4.47 2ys2A14 SER 49 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 2ys2A14 SER 49 HB3 0.01 -0.02 0.09 -0.04 3.93 3.96 2ys2A14 GLY 50 H 0.01 0.13 0.07 -0.55 8.43 8.09 2ys2A14 GLY 50 HA2 0.01 0.09 0.14 -0.51 4.01 3.74 2ys2A14 GLY 50 HA3 0.01 0.03 0.20 -0.51 4.01 3.73