============================================================================= 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 3.277 2.017 7.055 -99.200 -91.000 TYR 15 0.840 2.366 2.235 -4.152 -99.200 -91.000 HIS 16 0.900 -3.352 7.057 -4.456 -99.200 -91.000 PHE 19 1.000 6.242 10.015 -8.163 -99.200 -91.000 PHE 20 1.000 -1.720 16.416 -6.109 -99.200 -91.000 PHE 25 1.000 -2.598 11.109 -5.756 -99.200 -91.000 TRP 41 1.040 -6.172 -3.081 -9.595 -99.200 -91.000 TRP6 41 1.020 -7.952 -2.149 -10.832 -99.200 -91.000 TYR 44 0.840 -1.133 -11.263 -13.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys2A19 GLY 1 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 2ys2A19 GLY 1 HA3 0.01 -0.11 0.21 -0.51 4.01 3.60 2ys2A19 SER 2 H 0.00 0.10 0.07 -0.55 8.46 8.09 2ys2A19 SER 2 HA 0.00 -0.06 0.29 -0.75 4.49 3.97 2ys2A19 SER 2 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 2ys2A19 SER 2 HB3 0.00 0.16 -0.16 -0.04 3.93 3.89 2ys2A19 SER 3 H 0.01 -0.07 -0.46 -0.55 8.46 7.40 2ys2A19 SER 3 HA 0.00 0.15 0.37 -0.75 4.49 4.25 2ys2A19 SER 3 HB2 0.01 -0.05 0.01 -0.04 3.95 3.87 2ys2A19 SER 3 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 2ys2A19 GLY 4 H 0.00 -0.08 -0.15 -0.55 8.43 7.66 2ys2A19 GLY 4 HA2 0.00 -0.08 0.27 -0.51 4.01 3.69 2ys2A19 GLY 4 HA3 0.00 0.26 0.56 -0.51 4.01 4.32 2ys2A19 SER 5 H 0.00 0.10 0.09 -0.55 8.46 8.11 2ys2A19 SER 5 HA 0.00 0.07 0.36 -0.75 4.49 4.17 2ys2A19 SER 5 HB2 0.00 0.02 0.04 -0.04 3.95 3.98 2ys2A19 SER 5 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2ys2A19 SER 6 H 0.00 0.01 -0.14 -0.55 8.46 7.78 2ys2A19 SER 6 HA -0.00 0.00 0.49 -0.75 4.49 4.23 2ys2A19 SER 6 HB2 -0.00 0.07 -0.00 -0.04 3.95 3.97 2ys2A19 SER 6 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 2ys2A19 GLY 7 H -0.00 0.11 0.12 -0.55 8.43 8.11 2ys2A19 GLY 7 HA2 -0.00 0.23 0.62 -0.51 4.01 4.35 2ys2A19 GLY 7 HA3 -0.00 -0.06 0.37 -0.51 4.01 3.81 2ys2A19 ASN 8 H -0.01 0.11 0.15 -0.55 8.53 8.23 2ys2A19 ASN 8 HA -0.03 0.20 0.85 -0.75 4.76 5.03 2ys2A19 ASN 8 HB2 -0.02 -0.05 0.13 -0.04 2.88 2.89 2ys2A19 ASN 8 HB3 -0.04 0.10 -0.01 -0.04 2.79 2.80 2ys2A19 ASN 8 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 2ys2A19 ASN 8 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2ys2A19 PRO 9 HA 0.02 0.04 0.36 -0.51 4.44 4.35 2ys2A19 PRO 9 HB2 0.10 -0.08 0.14 -0.04 2.28 2.40 2ys2A19 PRO 9 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2ys2A19 PRO 9 HG2 -0.23 0.04 -0.04 -0.04 2.03 1.77 2ys2A19 PRO 9 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 2ys2A19 PRO 9 HD2 -0.07 0.09 0.18 -0.04 3.68 3.84 2ys2A19 PRO 9 HD3 -0.04 0.22 0.18 -0.04 3.65 3.98 2ys2A19 HIS 10 H 0.27 0.11 0.11 -0.55 8.41 8.35 2ys2A19 HIS 10 HA -0.04 -0.01 0.27 -0.75 4.63 4.09 2ys2A19 HIS 10 HB2 -0.03 0.14 -0.18 -0.04 3.26 3.16 2ys2A19 HIS 10 HB3 -0.03 0.04 0.15 -0.04 3.20 3.31 2ys2A19 HIS 10 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.93 2ys2A19 HIS 10 HE1 -0.01 0.01 0.00 -0.04 7.75 7.70 2ys2A19 LEU 11 H 0.01 -0.06 -0.28 -0.55 8.37 7.49 2ys2A19 LEU 11 HA -0.13 0.24 0.75 -0.75 4.35 4.45 2ys2A19 LEU 11 HB2 -0.04 0.25 0.02 -0.04 1.64 1.83 2ys2A19 LEU 11 HB3 -0.03 -0.13 0.08 -0.04 1.64 1.51 2ys2A19 LEU 11 HG -0.09 -0.02 -0.22 -0.04 1.64 1.27 2ys2A19 LEU 11 HD13 -0.09 0.01 0.03 -0.04 0.93 0.84 2ys2A19 LEU 11 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2ys2A19 LEU 12 H -0.03 0.01 -0.00 -0.55 8.37 7.80 2ys2A19 LEU 12 HA -0.04 0.19 0.55 -0.75 4.35 4.30 2ys2A19 LEU 12 HB2 -0.02 -0.05 0.14 -0.04 1.64 1.66 2ys2A19 LEU 12 HB3 -0.02 0.03 0.20 -0.04 1.64 1.82 2ys2A19 LEU 12 HG -0.02 0.06 -0.04 -0.04 1.64 1.60 2ys2A19 LEU 12 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.86 2ys2A19 LEU 12 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2ys2A19 VAL 13 H -0.08 0.49 -0.91 -0.55 8.24 7.19 2ys2A19 VAL 13 HA -0.04 0.11 0.83 -0.75 4.13 4.28 2ys2A19 VAL 13 HB -0.06 0.09 -0.15 -0.04 2.12 1.96 2ys2A19 VAL 13 HG13 -0.08 -0.01 -0.06 -0.04 0.97 0.79 2ys2A19 VAL 13 HG23 -0.11 -0.02 -0.26 -0.04 0.95 0.51 2ys2A19 LYS 14 H -0.02 0.09 0.08 -0.55 8.42 8.02 2ys2A19 LYS 14 HA 0.03 0.11 0.41 -0.75 4.32 4.12 2ys2A19 LYS 14 HB2 -0.06 -0.09 0.13 -0.04 1.87 1.81 2ys2A19 LYS 14 HB3 -0.11 0.09 -0.06 -0.04 1.79 1.67 2ys2A19 LYS 14 HG2 -0.04 0.10 0.22 -0.04 1.46 1.70 2ys2A19 LYS 14 HG3 -0.04 -0.07 0.14 -0.04 1.46 1.46 2ys2A19 LYS 14 HD2 -0.11 0.08 -0.05 -0.04 1.69 1.58 2ys2A19 LYS 14 HD3 -0.08 -0.02 0.10 -0.04 1.68 1.65 2ys2A19 LYS 14 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 2ys2A19 LYS 14 HE3 -0.05 -0.01 0.05 -0.04 2.99 2.94 2ys2A19 TYR 15 H 0.20 0.18 0.26 -0.55 8.29 8.39 2ys2A19 TYR 15 HA -0.21 0.12 0.78 -0.75 4.56 4.49 2ys2A19 TYR 15 HB2 -0.05 -0.06 0.19 -0.04 3.06 3.10 2ys2A19 TYR 15 HB3 -0.05 0.34 -0.08 -0.04 2.98 3.15 2ys2A19 TYR 15 HD2 -0.03 -0.03 0.03 -0.04 7.15 7.07 2ys2A19 TYR 15 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2ys2A19 HIS 16 H -0.22 0.27 0.17 -0.55 8.41 8.08 2ys2A19 HIS 16 HA -0.45 -0.01 0.82 -0.75 4.63 4.23 2ys2A19 HIS 16 HB2 -0.36 0.12 0.19 -0.04 3.26 3.18 2ys2A19 HIS 16 HB3 -0.52 -0.12 0.01 -0.04 3.20 2.54 2ys2A19 HIS 16 HD2 -0.22 0.09 0.01 -0.04 6.97 6.81 2ys2A19 HIS 16 HE1 -0.31 0.11 -0.17 -0.04 7.75 7.34 2ys2A19 SER 17 H -0.38 0.15 0.15 -0.55 8.46 7.84 2ys2A19 SER 17 HA -0.41 0.20 0.54 -0.75 4.49 4.07 2ys2A19 SER 17 HB2 -0.12 0.04 0.11 -0.04 3.95 3.94 2ys2A19 SER 17 HB3 -0.05 -0.03 0.19 -0.04 3.93 4.00 2ys2A19 GLY 18 H -0.15 0.45 -0.77 -0.55 8.43 7.41 2ys2A19 GLY 18 HA2 0.22 0.22 0.58 -0.51 4.01 4.52 2ys2A19 GLY 18 HA3 0.12 -0.20 0.32 -0.51 4.01 3.74 2ys2A19 PHE 19 H 0.33 0.07 0.22 -0.55 8.34 8.41 2ys2A19 PHE 19 HA 0.21 0.24 0.77 -0.75 4.62 5.09 2ys2A19 PHE 19 HB2 0.07 -0.02 -0.05 -0.04 3.15 3.11 2ys2A19 PHE 19 HB3 0.09 0.00 0.04 -0.04 3.06 3.15 2ys2A19 PHE 19 HD2 0.08 -0.13 -0.27 -0.04 7.28 6.91 2ys2A19 PHE 19 HE2 0.07 0.00 -0.03 -0.04 7.38 7.38 2ys2A19 PHE 19 HZ 0.07 0.00 -0.00 -0.04 7.32 7.35 2ys2A19 PHE 20 H 0.35 0.22 0.11 -0.55 8.34 8.46 2ys2A19 PHE 20 HA -0.20 0.29 0.96 -0.75 4.62 4.92 2ys2A19 PHE 20 HB2 -0.44 -0.02 -0.05 -0.04 3.15 2.60 2ys2A19 PHE 20 HB3 -0.13 0.00 0.17 -0.04 3.06 3.07 2ys2A19 PHE 20 HD2 -0.87 -0.02 -0.22 -0.04 7.28 6.13 2ys2A19 PHE 20 HE2 -0.26 0.01 -0.20 -0.04 7.38 6.88 2ys2A19 PHE 20 HZ -0.15 0.13 -0.36 -0.04 7.32 6.91 2ys2A19 VAL 21 H -0.29 0.59 0.22 -0.55 8.24 8.21 2ys2A19 VAL 21 HA -0.12 0.12 0.95 -0.75 4.13 4.32 2ys2A19 VAL 21 HB -0.07 0.04 -0.04 -0.04 2.12 2.01 2ys2A19 VAL 21 HG13 -0.06 0.02 -0.07 -0.04 0.97 0.82 2ys2A19 VAL 21 HG23 0.02 -0.03 -0.27 -0.04 0.95 0.63 2ys2A19 ASP 22 H -0.13 0.15 0.14 -0.55 8.40 8.02 2ys2A19 ASP 22 HA -0.10 0.03 0.32 -0.75 4.63 4.12 2ys2A19 ASP 22 HB2 -0.10 -0.06 -0.25 -0.04 2.71 2.26 2ys2A19 ASP 22 HB3 -0.14 0.17 0.19 -0.04 2.70 2.88 2ys2A19 GLY 23 H -0.28 0.02 -0.19 -0.55 8.43 7.45 2ys2A19 GLY 23 HA2 -0.05 -0.02 0.20 -0.51 4.01 3.62 2ys2A19 GLY 23 HA3 -0.08 0.07 0.34 -0.51 4.01 3.83 2ys2A19 LYS 24 H -1.32 0.12 -0.50 -0.55 8.42 6.16 2ys2A19 LYS 24 HA -0.35 0.04 0.38 -0.75 4.32 3.64 2ys2A19 LYS 24 HB2 -0.23 0.11 -0.30 -0.04 1.87 1.41 2ys2A19 LYS 24 HB3 -0.13 -0.01 -0.08 -0.04 1.79 1.53 2ys2A19 LYS 24 HG2 -0.04 -0.13 0.10 -0.04 1.46 1.36 2ys2A19 LYS 24 HG3 -0.10 0.16 -0.11 -0.04 1.46 1.38 2ys2A19 LYS 24 HD2 -0.02 0.01 -0.14 -0.04 1.69 1.50 2ys2A19 LYS 24 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 2ys2A19 LYS 24 HE2 -0.07 0.05 -0.06 -0.04 2.99 2.87 2ys2A19 LYS 24 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2ys2A19 PHE 25 H 0.02 0.40 0.05 -0.55 8.34 8.26 2ys2A19 PHE 25 HA -0.01 0.32 0.86 -0.75 4.62 5.03 2ys2A19 PHE 25 HB2 -0.03 -0.04 0.14 -0.04 3.15 3.19 2ys2A19 PHE 25 HB3 -0.04 -0.39 0.17 -0.04 3.06 2.77 2ys2A19 PHE 25 HD2 -0.03 0.06 -0.11 -0.04 7.28 7.17 2ys2A19 PHE 25 HE2 -0.14 0.16 -0.13 -0.04 7.38 7.22 2ys2A19 PHE 25 HZ -0.22 0.11 -0.03 -0.04 7.32 7.14 2ys2A19 LEU 26 H 0.28 0.06 0.35 -0.55 8.37 8.51 2ys2A19 LEU 26 HA 0.06 0.30 0.93 -0.75 4.35 4.89 2ys2A19 LEU 26 HB2 0.14 -0.14 0.11 -0.04 1.64 1.72 2ys2A19 LEU 26 HB3 0.07 0.08 0.12 -0.04 1.64 1.86 2ys2A19 LEU 26 HG 0.10 0.09 -0.14 -0.04 1.64 1.65 2ys2A19 LEU 26 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 2ys2A19 LEU 26 HD23 -0.01 0.08 -0.21 -0.04 0.89 0.71 2ys2A19 CYS 27 H 0.11 -0.12 0.20 -0.55 8.50 8.14 2ys2A19 CYS 27 HA 0.06 0.29 0.63 -0.75 4.58 4.79 2ys2A19 CYS 27 HB2 -0.01 0.06 -0.06 -0.04 2.97 2.92 2ys2A19 CYS 27 HB3 0.01 0.12 -0.32 -0.04 2.97 2.74 2ys2A19 CYS 28 H 0.03 -0.08 -0.01 -0.55 8.50 7.89 2ys2A19 CYS 28 HA 0.05 0.34 0.76 -0.75 4.58 4.97 2ys2A19 CYS 28 HB2 0.01 0.10 0.14 -0.04 2.97 3.18 2ys2A19 CYS 28 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.89 2ys2A19 GLN 29 H 0.08 0.05 -0.47 -0.55 8.47 7.58 2ys2A19 GLN 29 HA 0.07 0.27 0.13 -0.75 4.36 4.08 2ys2A19 GLN 29 HB2 0.04 0.03 -0.36 -0.04 2.15 1.82 2ys2A19 GLN 29 HB3 0.03 0.02 0.16 -0.04 2.02 2.19 2ys2A19 GLN 29 HG2 0.02 0.00 -0.05 -0.04 2.40 2.34 2ys2A19 GLN 29 HG3 0.02 0.09 0.01 -0.04 2.39 2.47 2ys2A19 GLN 29 HE21 0.02 0.03 0.04 -0.04 6.97 7.03 2ys2A19 GLN 29 HE22 0.04 0.28 0.02 -0.04 7.69 7.99 2ys2A19 GLN 30 H 0.19 -0.22 -0.63 -0.55 8.47 7.27 2ys2A19 GLN 30 HA 0.11 0.20 0.67 -0.75 4.36 4.59 2ys2A19 GLN 30 HB2 0.15 -0.15 0.01 -0.04 2.15 2.13 2ys2A19 GLN 30 HB3 0.22 -0.03 -0.06 -0.04 2.02 2.12 2ys2A19 GLN 30 HG2 0.07 0.02 0.01 -0.04 2.40 2.46 2ys2A19 GLN 30 HG3 0.06 0.23 -0.03 -0.04 2.39 2.60 2ys2A19 GLN 30 HE21 0.00 0.04 -0.00 -0.04 6.97 6.96 2ys2A19 GLN 30 HE22 -0.00 0.14 -0.04 -0.04 7.69 7.75 2ys2A19 SER 31 H 0.10 0.23 0.10 -0.55 8.46 8.35 2ys2A19 SER 31 HA 0.13 0.16 0.81 -0.75 4.49 4.84 2ys2A19 SER 31 HB2 0.06 0.10 0.21 -0.04 3.95 4.28 2ys2A19 SER 31 HB3 0.04 0.06 0.08 -0.04 3.93 4.07 2ys2A19 CYS 32 H 0.22 0.20 -0.57 -0.55 8.50 7.80 2ys2A19 CYS 32 HA 0.05 0.16 0.76 -0.75 4.58 4.79 2ys2A19 CYS 32 HB2 0.11 -0.04 -0.08 -0.04 2.97 2.92 2ys2A19 CYS 32 HB3 0.07 -0.01 -0.23 -0.04 2.97 2.76 2ys2A19 LYS 33 H -0.06 0.22 0.01 -0.55 8.42 8.04 2ys2A19 LYS 33 HA -0.18 0.07 0.33 -0.75 4.32 3.79 2ys2A19 LYS 33 HB2 -0.24 0.01 0.08 -0.04 1.87 1.68 2ys2A19 LYS 33 HB3 -0.10 0.03 -0.01 -0.04 1.79 1.67 2ys2A19 LYS 33 HG2 -0.14 0.03 0.01 -0.04 1.46 1.32 2ys2A19 LYS 33 HG3 -0.46 -0.02 0.02 -0.04 1.46 0.97 2ys2A19 LYS 33 HD2 -0.20 -0.00 -0.01 -0.04 1.69 1.44 2ys2A19 LYS 33 HD3 -0.11 0.02 -0.03 -0.04 1.68 1.51 2ys2A19 LYS 33 HE2 -0.33 -0.02 -0.01 -0.04 2.99 2.59 2ys2A19 LYS 33 HE3 -0.15 0.01 -0.01 -0.04 2.99 2.80 2ys2A19 ALA 34 H 0.02 0.02 -0.37 -0.55 8.40 7.53 2ys2A19 ALA 34 HA 0.05 0.24 0.74 -0.75 4.34 4.62 2ys2A19 ALA 34 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 2ys2A19 ALA 35 H 0.15 0.32 -0.53 -0.55 8.40 7.80 2ys2A19 ALA 35 HA 0.07 0.16 0.69 -0.75 4.34 4.50 2ys2A19 ALA 35 HB3 0.14 -0.03 -0.02 -0.04 1.41 1.46 2ys2A19 PRO 36 HA -0.05 0.05 0.37 -0.51 4.44 4.30 2ys2A19 PRO 36 HB2 -0.09 0.10 -0.13 -0.04 2.28 2.12 2ys2A19 PRO 36 HB3 -0.04 0.03 0.04 -0.04 2.02 2.00 2ys2A19 PRO 36 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 2ys2A19 PRO 36 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2ys2A19 PRO 36 HD2 0.03 0.04 0.16 -0.04 3.68 3.86 2ys2A19 PRO 36 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 2ys2A19 GLY 37 H -0.18 0.17 0.04 -0.55 8.43 7.91 2ys2A19 GLY 37 HA2 -1.05 -0.11 0.08 -0.51 4.01 2.41 2ys2A19 GLY 37 HA3 -0.33 0.11 -0.10 -0.51 4.01 3.18 2ys2A19 CYS 38 H -0.69 0.01 0.04 -0.55 8.50 7.32 2ys2A19 CYS 38 HA -0.26 0.14 0.36 -0.75 4.58 4.07 2ys2A19 CYS 38 HB2 -0.16 0.04 -0.01 -0.04 2.97 2.80 2ys2A19 CYS 38 HB3 -0.09 0.03 0.08 -0.04 2.97 2.95 2ys2A19 THR 39 H -0.28 0.15 -0.14 -0.55 8.28 7.45 2ys2A19 THR 39 HA -0.22 0.01 0.48 -0.75 4.39 3.91 2ys2A19 THR 39 HB -0.02 0.04 0.26 -0.04 4.32 4.56 2ys2A19 THR 39 HG23 0.20 -0.01 -0.07 -0.04 1.22 1.31 2ys2A19 LEU 40 H -0.71 0.24 0.33 -0.55 8.37 7.68 2ys2A19 LEU 40 HA -0.10 0.18 0.90 -0.75 4.35 4.58 2ys2A19 LEU 40 HB2 -0.18 0.08 -0.04 -0.04 1.64 1.45 2ys2A19 LEU 40 HB3 -0.37 0.10 0.05 -0.04 1.64 1.38 2ys2A19 LEU 40 HG -0.07 -0.04 0.09 -0.04 1.64 1.58 2ys2A19 LEU 40 HD13 -0.11 0.00 -0.02 -0.04 0.93 0.77 2ys2A19 LEU 40 HD23 -0.10 -0.01 -0.28 -0.04 0.89 0.46 2ys2A19 TRP 41 H -0.49 0.03 0.09 -0.55 7.97 7.06 2ys2A19 TRP 41 HA 0.01 0.22 0.70 -0.75 4.62 4.80 2ys2A19 TRP 41 HB2 0.02 0.01 0.21 -0.04 3.23 3.43 2ys2A19 TRP 41 HB3 0.01 0.06 0.09 -0.04 3.23 3.35 2ys2A19 TRP 41 HD1 0.00 0.01 -0.23 -0.04 7.22 6.97 2ys2A19 TRP 41 HE1 -0.02 0.01 -0.01 -0.04 10.20 10.14 2ys2A19 TRP 41 HE3 -0.00 0.01 0.03 -0.04 7.59 7.58 2ys2A19 TRP 41 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.39 2ys2A19 TRP 41 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.11 2ys2A19 TRP 41 HH2 -0.01 0.01 0.01 -0.04 7.19 7.16 2ys2A19 GLU 42 H 0.17 0.35 -0.76 -0.55 8.60 7.81 2ys2A19 GLU 42 HA 0.21 0.13 0.50 -0.75 4.29 4.37 2ys2A19 GLU 42 HB2 0.11 0.03 0.11 -0.04 2.09 2.30 2ys2A19 GLU 42 HB3 0.15 -0.01 -0.09 -0.04 1.99 2.00 2ys2A19 GLU 42 HG2 0.06 0.02 -0.09 -0.04 2.34 2.29 2ys2A19 GLU 42 HG3 0.08 0.05 -0.14 -0.04 2.34 2.29 2ys2A19 ALA 43 H 0.18 0.22 -1.02 -0.55 8.40 7.23 2ys2A19 ALA 43 HA 0.07 0.25 0.80 -0.75 4.34 4.70 2ys2A19 ALA 43 HB3 0.07 0.00 0.05 -0.04 1.41 1.50 2ys2A19 TYR 44 H 0.18 0.19 -0.33 -0.55 8.29 7.78 2ys2A19 TYR 44 HA -0.00 0.08 0.59 -0.75 4.56 4.47 2ys2A19 TYR 44 HB2 -0.05 0.02 0.04 -0.04 3.06 3.03 2ys2A19 TYR 44 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 2ys2A19 TYR 44 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 2ys2A19 TYR 44 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.71 2ys2A19 SER 45 H -0.08 0.31 0.10 -0.55 8.46 8.25 2ys2A19 SER 45 HA -0.21 0.07 0.41 -0.75 4.49 4.01 2ys2A19 SER 45 HB2 -0.09 -0.03 0.19 -0.04 3.95 3.99 2ys2A19 SER 45 HB3 -0.11 0.03 0.02 -0.04 3.93 3.83 2ys2A19 GLY 46 H -0.18 0.12 0.04 -0.55 8.43 7.87 2ys2A19 GLY 46 HA2 -0.28 0.07 0.28 -0.51 4.01 3.58 2ys2A19 GLY 46 HA3 -0.19 0.12 0.53 -0.51 4.01 3.96 2ys2A19 PRO 47 HA 0.02 0.10 0.37 -0.51 4.44 4.42 2ys2A19 PRO 47 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 2ys2A19 PRO 47 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2ys2A19 PRO 47 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 2ys2A19 PRO 47 HG3 0.07 0.04 0.04 -0.04 2.03 2.15 2ys2A19 PRO 47 HD2 0.03 0.13 0.19 -0.04 3.68 4.00 2ys2A19 PRO 47 HD3 0.19 0.13 0.12 -0.04 3.65 4.05 2ys2A19 SER 48 H -0.02 -0.05 -0.75 -0.55 8.46 7.09 2ys2A19 SER 48 HA -0.01 -0.10 0.30 -0.75 4.49 3.93 2ys2A19 SER 48 HB2 -0.03 0.06 -0.01 -0.04 3.95 3.93 2ys2A19 SER 48 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 2ys2A19 SER 49 H -0.00 -0.04 0.17 -0.55 8.46 8.04 2ys2A19 SER 49 HA -0.00 0.04 0.39 -0.75 4.49 4.16 2ys2A19 SER 49 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2ys2A19 SER 49 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 2ys2A19 GLY 50 H -0.00 0.02 0.10 -0.55 8.43 8.00 2ys2A19 GLY 50 HA2 -0.01 0.23 0.43 -0.51 4.01 4.16 2ys2A19 GLY 50 HA3 -0.00 0.02 0.21 -0.51 4.01 3.73