============================================================================= 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 3.951 -1.767 5.959 -99.200 -91.000 TYR 15 0.840 1.624 0.385 -3.665 -99.200 -91.000 HIS 16 0.900 -3.389 6.949 -4.408 -99.200 -91.000 PHE 19 1.000 6.161 10.009 -8.636 -99.200 -91.000 PHE 20 1.000 -1.459 16.527 -5.750 -99.200 -91.000 PHE 25 1.000 -2.600 10.974 -5.434 -99.200 -91.000 TRP 41 1.040 -10.253 -6.223 -3.545 -99.200 -91.000 TRP6 41 1.020 -9.954 -6.324 -1.207 -99.200 -91.000 TYR 44 0.840 -8.104 -12.397 -12.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A7 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 2ys2A7 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.60 2ys2A7 SER 2 H 0.00 0.12 0.02 -0.55 8.46 8.05 2ys2A7 SER 2 HA 0.00 0.21 0.92 -0.75 4.49 4.87 2ys2A7 SER 2 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 2ys2A7 SER 2 HB3 -0.00 -0.03 0.18 -0.04 3.93 4.03 2ys2A7 SER 3 H 0.00 0.25 -0.01 -0.55 8.46 8.16 2ys2A7 SER 3 HA 0.00 0.05 0.56 -0.75 4.49 4.35 2ys2A7 SER 3 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 2ys2A7 SER 3 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2ys2A7 GLY 4 H -0.00 0.20 0.17 -0.55 8.43 8.25 2ys2A7 GLY 4 HA2 -0.00 0.17 0.75 -0.51 4.01 4.42 2ys2A7 GLY 4 HA3 -0.00 -0.06 0.38 -0.51 4.01 3.82 2ys2A7 SER 5 H -0.00 0.06 0.15 -0.55 8.46 8.12 2ys2A7 SER 5 HA -0.00 0.15 0.52 -0.75 4.49 4.40 2ys2A7 SER 5 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2ys2A7 SER 5 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 2ys2A7 SER 6 H -0.01 0.18 0.09 -0.55 8.46 8.18 2ys2A7 SER 6 HA -0.01 0.20 0.85 -0.75 4.49 4.78 2ys2A7 SER 6 HB2 0.00 -0.01 0.14 -0.04 3.95 4.05 2ys2A7 SER 6 HB3 0.00 0.04 -0.04 -0.04 3.93 3.90 2ys2A7 GLY 7 H -0.02 0.03 -0.27 -0.55 8.43 7.62 2ys2A7 GLY 7 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 2ys2A7 GLY 7 HA3 -0.06 0.06 0.32 -0.51 4.01 3.82 2ys2A7 ASN 8 H -0.07 0.06 0.16 -0.55 8.53 8.14 2ys2A7 ASN 8 HA -0.01 0.19 0.72 -0.75 4.76 4.91 2ys2A7 ASN 8 HB2 -0.03 -0.05 0.10 -0.04 2.88 2.86 2ys2A7 ASN 8 HB3 0.00 0.04 -0.10 -0.04 2.79 2.70 2ys2A7 ASN 8 HD21 -0.02 -0.02 0.00 -0.04 7.03 6.96 2ys2A7 ASN 8 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2ys2A7 PRO 9 HA 0.08 0.12 0.38 -0.51 4.44 4.51 2ys2A7 PRO 9 HB2 0.04 -0.02 0.15 -0.04 2.28 2.42 2ys2A7 PRO 9 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 2ys2A7 PRO 9 HG2 0.03 -0.01 0.15 -0.04 2.03 2.16 2ys2A7 PRO 9 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 2ys2A7 PRO 9 HD2 0.01 0.04 0.18 -0.04 3.68 3.88 2ys2A7 PRO 9 HD3 0.01 0.21 0.21 -0.04 3.65 4.04 2ys2A7 HIS 10 H 0.29 0.41 0.24 -0.55 8.41 8.80 2ys2A7 HIS 10 HA 0.01 0.08 0.68 -0.75 4.63 4.65 2ys2A7 HIS 10 HB2 0.02 -0.03 -0.06 -0.04 3.26 3.15 2ys2A7 HIS 10 HB3 0.01 0.02 -0.00 -0.04 3.20 3.19 2ys2A7 HIS 10 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.89 2ys2A7 HIS 10 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2ys2A7 LEU 11 H 0.05 0.25 0.09 -0.55 8.37 8.21 2ys2A7 LEU 11 HA -0.05 0.17 0.67 -0.75 4.35 4.39 2ys2A7 LEU 11 HB2 0.00 0.02 0.05 -0.04 1.64 1.66 2ys2A7 LEU 11 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 2ys2A7 LEU 11 HG 0.02 -0.16 0.09 -0.04 1.64 1.54 2ys2A7 LEU 11 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.63 2ys2A7 LEU 11 HD23 0.01 0.01 0.01 -0.04 0.89 0.89 2ys2A7 LEU 12 H 0.01 0.06 0.03 -0.55 8.37 7.92 2ys2A7 LEU 12 HA -0.02 0.21 0.88 -0.75 4.35 4.67 2ys2A7 LEU 12 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 2ys2A7 LEU 12 HB3 0.03 -0.03 0.18 -0.04 1.64 1.78 2ys2A7 LEU 12 HG 0.02 -0.03 -0.18 -0.04 1.64 1.41 2ys2A7 LEU 12 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 2ys2A7 LEU 12 HD23 0.11 -0.00 0.01 -0.04 0.89 0.96 2ys2A7 VAL 13 H -0.05 0.30 0.00 -0.55 8.24 7.95 2ys2A7 VAL 13 HA -0.03 0.18 0.89 -0.75 4.13 4.41 2ys2A7 VAL 13 HB 0.02 0.00 -0.08 -0.04 2.12 2.03 2ys2A7 VAL 13 HG13 -0.02 0.06 -0.29 -0.04 0.97 0.68 2ys2A7 VAL 13 HG23 0.06 0.01 -0.08 -0.04 0.95 0.90 2ys2A7 LYS 14 H -0.10 0.17 0.09 -0.55 8.42 8.03 2ys2A7 LYS 14 HA -0.35 0.12 0.64 -0.75 4.32 3.98 2ys2A7 LYS 14 HB2 -0.16 -0.03 0.30 -0.04 1.87 1.93 2ys2A7 LYS 14 HB3 -0.26 0.08 0.22 -0.04 1.79 1.78 2ys2A7 LYS 14 HG2 -0.27 0.03 0.02 -0.04 1.46 1.21 2ys2A7 LYS 14 HG3 -0.16 -0.03 0.04 -0.04 1.46 1.28 2ys2A7 LYS 14 HD2 -0.15 -0.01 0.07 -0.04 1.69 1.56 2ys2A7 LYS 14 HD3 -0.23 0.01 0.05 -0.04 1.68 1.47 2ys2A7 LYS 14 HE2 -0.49 0.04 0.01 -0.04 2.99 2.51 2ys2A7 LYS 14 HE3 -0.27 -0.00 0.01 -0.04 2.99 2.68 2ys2A7 TYR 15 H -0.74 0.32 0.17 -0.55 8.29 7.48 2ys2A7 TYR 15 HA -0.18 0.24 0.86 -0.75 4.56 4.72 2ys2A7 TYR 15 HB2 -0.09 -0.03 0.09 -0.04 3.06 2.98 2ys2A7 TYR 15 HB3 -0.09 0.03 -0.09 -0.04 2.98 2.79 2ys2A7 TYR 15 HD2 -0.11 -0.07 -0.45 -0.04 7.15 6.48 2ys2A7 TYR 15 HE2 -0.07 0.00 -0.04 -0.04 6.85 6.69 2ys2A7 HIS 16 H 0.11 0.24 0.12 -0.55 8.41 8.35 2ys2A7 HIS 16 HA -0.11 0.08 0.94 -0.75 4.63 4.79 2ys2A7 HIS 16 HB2 -0.31 0.09 0.16 -0.04 3.26 3.16 2ys2A7 HIS 16 HB3 -0.48 -0.12 -0.01 -0.04 3.20 2.55 2ys2A7 HIS 16 HD2 -0.22 0.05 -0.06 -0.04 6.97 6.69 2ys2A7 HIS 16 HE1 -0.19 0.10 -0.11 -0.04 7.75 7.51 2ys2A7 SER 17 H 0.05 0.19 0.06 -0.55 8.46 8.22 2ys2A7 SER 17 HA -0.03 0.17 0.54 -0.75 4.49 4.41 2ys2A7 SER 17 HB2 0.04 0.05 0.20 -0.04 3.95 4.20 2ys2A7 SER 17 HB3 0.18 0.02 0.08 -0.04 3.93 4.17 2ys2A7 GLY 18 H -0.12 0.46 -0.72 -0.55 8.43 7.51 2ys2A7 GLY 18 HA2 -0.05 0.23 0.59 -0.51 4.01 4.28 2ys2A7 GLY 18 HA3 0.02 -0.25 0.34 -0.51 4.01 3.61 2ys2A7 PHE 19 H 0.23 0.07 0.23 -0.55 8.34 8.32 2ys2A7 PHE 19 HA 0.21 0.25 0.82 -0.75 4.62 5.14 2ys2A7 PHE 19 HB2 0.08 -0.01 -0.04 -0.04 3.15 3.14 2ys2A7 PHE 19 HB3 0.10 0.01 0.02 -0.04 3.06 3.14 2ys2A7 PHE 19 HD2 0.07 -0.05 -0.04 -0.04 7.28 7.23 2ys2A7 PHE 19 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 2ys2A7 PHE 19 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2ys2A7 PHE 20 H 0.47 0.20 0.08 -0.55 8.34 8.55 2ys2A7 PHE 20 HA -0.03 0.29 0.81 -0.75 4.62 4.93 2ys2A7 PHE 20 HB2 -0.12 0.00 -0.04 -0.04 3.15 2.95 2ys2A7 PHE 20 HB3 -0.01 -0.01 0.17 -0.04 3.06 3.18 2ys2A7 PHE 20 HD2 -0.47 -0.00 -0.24 -0.04 7.28 6.52 2ys2A7 PHE 20 HE2 -0.23 0.16 -0.26 -0.04 7.38 7.01 2ys2A7 PHE 20 HZ -0.14 0.10 -0.16 -0.04 7.32 7.08 2ys2A7 VAL 21 H -0.15 0.64 0.13 -0.55 8.24 8.31 2ys2A7 VAL 21 HA -0.20 0.10 0.96 -0.75 4.13 4.24 2ys2A7 VAL 21 HB -0.05 0.06 -0.01 -0.04 2.12 2.09 2ys2A7 VAL 21 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.77 2ys2A7 VAL 21 HG23 -0.00 0.02 -0.26 -0.04 0.95 0.68 2ys2A7 ASP 22 H -0.22 0.14 0.13 -0.55 8.40 7.91 2ys2A7 ASP 22 HA -0.15 0.02 0.32 -0.75 4.63 4.06 2ys2A7 ASP 22 HB2 -0.10 -0.07 -0.27 -0.04 2.71 2.23 2ys2A7 ASP 22 HB3 -0.13 0.19 0.24 -0.04 2.70 2.97 2ys2A7 GLY 23 H -0.54 0.02 -0.15 -0.55 8.43 7.21 2ys2A7 GLY 23 HA2 -0.53 -0.01 0.21 -0.51 4.01 3.16 2ys2A7 GLY 23 HA3 -0.16 0.05 0.34 -0.51 4.01 3.73 2ys2A7 LYS 24 H -1.07 0.05 -0.55 -0.55 8.42 6.30 2ys2A7 LYS 24 HA 0.03 0.13 0.29 -0.75 4.32 4.02 2ys2A7 LYS 24 HB2 -0.07 0.16 -0.24 -0.04 1.87 1.67 2ys2A7 LYS 24 HB3 -0.11 0.09 -0.18 -0.04 1.79 1.55 2ys2A7 LYS 24 HG2 0.05 0.08 -0.29 -0.04 1.46 1.26 2ys2A7 LYS 24 HG3 0.05 -0.14 -0.45 -0.04 1.46 0.87 2ys2A7 LYS 24 HD2 0.03 0.18 0.02 -0.04 1.69 1.88 2ys2A7 LYS 24 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 2ys2A7 LYS 24 HE2 0.03 0.05 -0.02 -0.04 2.99 3.00 2ys2A7 LYS 24 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2ys2A7 PHE 25 H 0.13 0.24 -0.29 -0.55 8.34 7.87 2ys2A7 PHE 25 HA 0.15 0.31 0.63 -0.75 4.62 4.96 2ys2A7 PHE 25 HB2 0.01 -0.11 0.03 -0.04 3.15 3.04 2ys2A7 PHE 25 HB3 0.00 -0.36 0.10 -0.04 3.06 2.76 2ys2A7 PHE 25 HD2 -0.04 0.08 -0.08 -0.04 7.28 7.19 2ys2A7 PHE 25 HE2 -0.18 -0.02 -0.02 -0.04 7.38 7.11 2ys2A7 PHE 25 HZ -0.24 0.14 0.10 -0.04 7.32 7.28 2ys2A7 LEU 26 H 0.30 0.03 0.31 -0.55 8.37 8.47 2ys2A7 LEU 26 HA 0.10 0.31 0.93 -0.75 4.35 4.94 2ys2A7 LEU 26 HB2 0.18 -0.33 0.23 -0.04 1.64 1.67 2ys2A7 LEU 26 HB3 0.11 0.09 0.05 -0.04 1.64 1.85 2ys2A7 LEU 26 HG 0.07 0.10 -0.01 -0.04 1.64 1.76 2ys2A7 LEU 26 HD13 0.13 -0.02 -0.23 -0.04 0.93 0.77 2ys2A7 LEU 26 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.93 2ys2A7 CYS 27 H 0.10 -0.11 0.15 -0.55 8.50 8.09 2ys2A7 CYS 27 HA 0.05 0.25 0.48 -0.75 4.58 4.60 2ys2A7 CYS 27 HB2 0.02 0.09 -0.10 -0.04 2.97 2.95 2ys2A7 CYS 27 HB3 0.02 0.12 -0.41 -0.04 2.97 2.66 2ys2A7 CYS 28 H 0.08 -0.06 -0.09 -0.55 8.50 7.88 2ys2A7 CYS 28 HA 0.05 0.34 0.77 -0.75 4.58 5.00 2ys2A7 CYS 28 HB2 0.07 0.07 0.13 -0.04 2.97 3.20 2ys2A7 CYS 28 HB3 0.04 0.08 -0.04 -0.04 2.97 3.02 2ys2A7 GLN 29 H 0.11 0.06 -0.65 -0.55 8.47 7.44 2ys2A7 GLN 29 HA 0.12 0.38 0.07 -0.75 4.36 4.18 2ys2A7 GLN 29 HB2 0.05 0.03 -0.35 -0.04 2.15 1.85 2ys2A7 GLN 29 HB3 0.05 -0.01 0.16 -0.04 2.02 2.17 2ys2A7 GLN 29 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 2ys2A7 GLN 29 HG3 0.05 0.12 0.02 -0.04 2.39 2.54 2ys2A7 GLN 29 HE21 0.05 -0.04 0.07 -0.04 6.97 7.02 2ys2A7 GLN 29 HE22 0.05 0.32 0.08 -0.04 7.69 8.11 2ys2A7 GLN 30 H 0.25 -0.17 -0.70 -0.55 8.47 7.30 2ys2A7 GLN 30 HA 0.11 0.15 0.71 -0.75 4.36 4.57 2ys2A7 GLN 30 HB2 0.31 -0.12 0.06 -0.04 2.15 2.36 2ys2A7 GLN 30 HB3 0.22 -0.00 0.03 -0.04 2.02 2.23 2ys2A7 GLN 30 HG2 0.10 0.06 0.02 -0.04 2.40 2.53 2ys2A7 GLN 30 HG3 0.12 0.02 -0.01 -0.04 2.39 2.47 2ys2A7 GLN 30 HE21 0.07 -0.00 0.01 -0.04 6.97 7.00 2ys2A7 GLN 30 HE22 0.07 -0.01 0.01 -0.04 7.69 7.72 2ys2A7 SER 31 H 0.07 0.30 0.22 -0.55 8.46 8.50 2ys2A7 SER 31 HA 0.06 0.10 0.42 -0.75 4.49 4.31 2ys2A7 SER 31 HB2 0.04 -0.09 0.14 -0.04 3.95 3.99 2ys2A7 SER 31 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 2ys2A7 CYS 32 H 0.07 -0.03 -0.45 -0.55 8.50 7.53 2ys2A7 CYS 32 HA -0.02 0.03 0.39 -0.75 4.58 4.23 2ys2A7 CYS 32 HB2 0.08 0.00 -0.08 -0.04 2.97 2.94 2ys2A7 CYS 32 HB3 0.03 -0.05 -0.12 -0.04 2.97 2.79 2ys2A7 LYS 33 H -0.14 0.08 0.14 -0.55 8.42 7.95 2ys2A7 LYS 33 HA -0.68 0.19 0.63 -0.75 4.32 3.69 2ys2A7 LYS 33 HB2 -0.28 -0.05 0.15 -0.04 1.87 1.65 2ys2A7 LYS 33 HB3 -0.34 0.02 -0.02 -0.04 1.79 1.41 2ys2A7 LYS 33 HG2 -1.88 -0.00 -0.05 -0.04 1.46 -0.51 2ys2A7 LYS 33 HG3 -0.89 0.08 -0.03 -0.04 1.46 0.58 2ys2A7 LYS 33 HD2 -0.48 -0.00 -0.01 -0.04 1.69 1.16 2ys2A7 LYS 33 HD3 -1.05 -0.01 -0.03 -0.04 1.68 0.55 2ys2A7 LYS 33 HE2 -0.23 -0.03 0.02 -0.04 2.99 2.71 2ys2A7 LYS 33 HE3 -0.18 0.00 -0.00 -0.04 2.99 2.77 2ys2A7 ALA 34 H -0.04 0.04 0.02 -0.55 8.40 7.87 2ys2A7 ALA 34 HA 0.07 0.18 0.54 -0.75 4.34 4.38 2ys2A7 ALA 34 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2ys2A7 ALA 35 H 0.23 0.30 -1.10 -0.55 8.40 7.29 2ys2A7 ALA 35 HA 0.10 0.08 0.42 -0.75 4.34 4.19 2ys2A7 ALA 35 HB3 0.22 0.05 -0.11 -0.04 1.41 1.53 2ys2A7 PRO 36 HA -0.05 0.07 0.40 -0.51 4.44 4.35 2ys2A7 PRO 36 HB2 -0.11 0.08 -0.13 -0.04 2.28 2.07 2ys2A7 PRO 36 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 2ys2A7 PRO 36 HG2 -0.02 0.03 0.00 -0.04 2.03 2.00 2ys2A7 PRO 36 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 2ys2A7 PRO 36 HD2 0.08 0.05 0.15 -0.04 3.68 3.92 2ys2A7 PRO 36 HD3 0.03 0.15 0.15 -0.04 3.65 3.94 2ys2A7 GLY 37 H -0.21 0.17 0.10 -0.55 8.43 7.94 2ys2A7 GLY 37 HA2 -0.91 -0.01 0.03 -0.51 4.01 2.61 2ys2A7 GLY 37 HA3 -0.38 -0.10 -0.10 -0.51 4.01 2.92 2ys2A7 CYS 38 H -0.58 0.14 0.20 -0.55 8.50 7.71 2ys2A7 CYS 38 HA -0.14 0.11 0.29 -0.75 4.58 4.08 2ys2A7 CYS 38 HB2 -0.04 0.08 0.02 -0.04 2.97 2.98 2ys2A7 CYS 38 HB3 -0.00 0.02 0.09 -0.04 2.97 3.04 2ys2A7 THR 39 H -0.31 0.11 -0.50 -0.55 8.28 7.04 2ys2A7 THR 39 HA -0.14 0.05 0.34 -0.75 4.39 3.89 2ys2A7 THR 39 HB -0.34 0.01 0.01 -0.04 4.32 3.96 2ys2A7 THR 39 HG23 -0.17 -0.05 0.01 -0.04 1.22 0.98 2ys2A7 LEU 40 H -0.29 0.41 -0.37 -0.55 8.37 7.57 2ys2A7 LEU 40 HA -0.26 -0.14 0.27 -0.75 4.35 3.47 2ys2A7 LEU 40 HB2 -0.60 -0.11 0.06 -0.04 1.64 0.95 2ys2A7 LEU 40 HB3 -0.34 0.12 0.10 -0.04 1.64 1.48 2ys2A7 LEU 40 HG -0.41 0.26 -0.38 -0.04 1.64 1.07 2ys2A7 LEU 40 HD13 -0.47 -0.04 -0.06 -0.04 0.93 0.32 2ys2A7 LEU 40 HD23 -0.21 -0.05 -0.14 -0.04 0.89 0.45 2ys2A7 TRP 41 H -0.04 -0.04 0.13 -0.55 7.97 7.47 2ys2A7 TRP 41 HA -0.03 0.06 0.40 -0.75 4.62 4.29 2ys2A7 TRP 41 HB2 -0.02 0.01 0.08 -0.04 3.23 3.26 2ys2A7 TRP 41 HB3 -0.05 -0.04 0.15 -0.04 3.23 3.25 2ys2A7 TRP 41 HD1 -0.01 0.02 -0.69 -0.04 7.22 6.50 2ys2A7 TRP 41 HE1 -0.01 -0.02 -0.09 -0.04 10.20 10.03 2ys2A7 TRP 41 HE3 -0.05 0.00 0.03 -0.04 7.59 7.54 2ys2A7 TRP 41 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.35 2ys2A7 TRP 41 HZ3 -0.03 0.00 0.01 -0.04 7.13 7.06 2ys2A7 TRP 41 HH2 -0.02 -0.00 -0.00 -0.04 7.19 7.12 2ys2A7 GLU 42 H 0.25 0.16 0.20 -0.55 8.60 8.65 2ys2A7 GLU 42 HA 0.18 0.13 0.76 -0.75 4.29 4.61 2ys2A7 GLU 42 HB2 0.07 0.01 -0.01 -0.04 2.09 2.11 2ys2A7 GLU 42 HB3 0.06 -0.07 0.05 -0.04 1.99 1.99 2ys2A7 GLU 42 HG2 -0.02 -0.10 -0.00 -0.04 2.34 2.17 2ys2A7 GLU 42 HG3 -0.04 0.44 -0.46 -0.04 2.34 2.23 2ys2A7 ALA 43 H 0.11 0.13 0.09 -0.55 8.40 8.19 2ys2A7 ALA 43 HA 0.12 -0.05 0.33 -0.75 4.34 3.99 2ys2A7 ALA 43 HB3 0.05 0.01 0.06 -0.04 1.41 1.50 2ys2A7 TYR 44 H 0.19 0.02 0.24 -0.55 8.29 8.18 2ys2A7 TYR 44 HA 0.03 0.11 0.55 -0.75 4.56 4.49 2ys2A7 TYR 44 HB2 0.01 0.03 0.19 -0.04 3.06 3.25 2ys2A7 TYR 44 HB3 -0.01 -0.09 0.24 -0.04 2.98 3.08 2ys2A7 TYR 44 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 2ys2A7 TYR 44 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.76 2ys2A7 SER 45 H 0.16 0.18 0.16 -0.55 8.46 8.41 2ys2A7 SER 45 HA -0.08 0.12 0.35 -0.75 4.49 4.13 2ys2A7 SER 45 HB2 -0.12 -0.07 0.16 -0.04 3.95 3.88 2ys2A7 SER 45 HB3 -0.46 0.23 -0.10 -0.04 3.93 3.57 2ys2A7 GLY 46 H -0.02 0.26 0.18 -0.55 8.43 8.30 2ys2A7 GLY 46 HA2 0.02 0.09 0.41 -0.51 4.01 4.02 2ys2A7 GLY 46 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 2ys2A7 PRO 47 HA 0.00 0.08 0.46 -0.51 4.44 4.48 2ys2A7 PRO 47 HB2 0.00 0.03 0.17 -0.04 2.28 2.44 2ys2A7 PRO 47 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 2ys2A7 PRO 47 HG2 0.01 0.04 0.14 -0.04 2.03 2.17 2ys2A7 PRO 47 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 2ys2A7 PRO 47 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 2ys2A7 PRO 47 HD3 0.01 0.12 0.16 -0.04 3.65 3.91 2ys2A7 SER 48 H -0.00 0.38 0.38 -0.55 8.46 8.68 2ys2A7 SER 48 HA -0.00 0.19 0.89 -0.75 4.49 4.81 2ys2A7 SER 48 HB2 -0.00 0.00 -0.23 -0.04 3.95 3.68 2ys2A7 SER 48 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.77 2ys2A7 SER 49 H -0.00 0.19 0.09 -0.55 8.46 8.19 2ys2A7 SER 49 HA -0.00 0.17 0.93 -0.75 4.49 4.83 2ys2A7 SER 49 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.93 2ys2A7 SER 49 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 2ys2A7 GLY 50 H -0.01 0.26 0.02 -0.55 8.43 8.16 2ys2A7 GLY 50 HA2 -0.00 0.06 0.14 -0.51 4.01 3.70 2ys2A7 GLY 50 HA3 -0.00 0.19 0.48 -0.51 4.01 4.17