============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 3.136 -7.323 -9.568 -99.200 -91.000 PHE 22 1.000 2.128 -3.121 -2.608 -99.200 -91.000 HIS 27 0.900 -2.966 -7.889 -2.354 -99.200 -91.000 HIS 31 0.900 0.400 0.832 -1.617 -99.200 -91.000 HIS 35 0.900 0.758 6.139 -2.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA17 GLY 1 HA2 0.00 -0.07 0.22 -0.51 4.01 3.66 2ytsA17 GLY 1 HA3 0.00 -0.06 0.13 -0.51 4.01 3.58 2ytsA17 SER 2 H 0.00 0.23 0.14 -0.55 8.46 8.28 2ytsA17 SER 2 HA 0.00 0.02 0.49 -0.75 4.49 4.25 2ytsA17 SER 2 HB2 0.00 -0.11 0.13 -0.04 3.95 3.94 2ytsA17 SER 2 HB3 0.00 0.16 -0.21 -0.04 3.93 3.85 2ytsA17 SER 3 H 0.00 0.07 0.13 -0.55 8.46 8.12 2ytsA17 SER 3 HA 0.00 -0.01 0.35 -0.75 4.49 4.08 2ytsA17 SER 3 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 2ytsA17 SER 3 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 2ytsA17 GLY 4 H 0.00 0.01 0.17 -0.55 8.43 8.07 2ytsA17 GLY 4 HA2 0.00 0.21 0.62 -0.51 4.01 4.33 2ytsA17 GLY 4 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.81 2ytsA17 SER 5 H -0.00 0.19 0.07 -0.55 8.46 8.18 2ytsA17 SER 5 HA -0.00 0.08 0.65 -0.75 4.49 4.46 2ytsA17 SER 5 HB2 0.00 0.09 -0.30 -0.04 3.95 3.70 2ytsA17 SER 5 HB3 -0.00 0.00 0.06 -0.04 3.93 3.95 2ytsA17 SER 6 H -0.00 0.18 0.03 -0.55 8.46 8.12 2ytsA17 SER 6 HA -0.00 0.15 0.83 -0.75 4.49 4.71 2ytsA17 SER 6 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 2ytsA17 SER 6 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 2ytsA17 GLY 7 H -0.00 0.21 0.10 -0.55 8.43 8.19 2ytsA17 GLY 7 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2ytsA17 GLY 7 HA3 -0.01 0.05 0.28 -0.51 4.01 3.83 2ytsA17 THR 8 H -0.01 0.10 0.21 -0.55 8.28 8.03 2ytsA17 THR 8 HA -0.01 0.08 0.41 -0.75 4.39 4.12 2ytsA17 THR 8 HB -0.02 -0.00 0.13 -0.04 4.32 4.38 2ytsA17 THR 8 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2ytsA17 GLY 9 H -0.01 0.02 -0.04 -0.55 8.43 7.85 2ytsA17 GLY 9 HA2 -0.01 0.02 0.19 -0.51 4.01 3.70 2ytsA17 GLY 9 HA3 -0.01 0.17 0.69 -0.51 4.01 4.35 2ytsA17 GLU 10 H -0.01 0.14 0.13 -0.55 8.60 8.31 2ytsA17 GLU 10 HA -0.02 0.01 0.31 -0.75 4.29 3.84 2ytsA17 GLU 10 HB2 -0.01 0.13 -0.42 -0.04 2.09 1.75 2ytsA17 GLU 10 HB3 -0.01 -0.02 0.24 -0.04 1.99 2.15 2ytsA17 GLU 10 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2ytsA17 GLU 10 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 2ytsA17 LYS 11 H -0.02 0.12 -0.12 -0.55 8.42 7.85 2ytsA17 LYS 11 HA -0.02 0.19 0.76 -0.75 4.32 4.50 2ytsA17 LYS 11 HB2 -0.00 -0.06 -0.15 -0.04 1.87 1.61 2ytsA17 LYS 11 HB3 0.01 0.05 0.05 -0.04 1.79 1.86 2ytsA17 LYS 11 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 2ytsA17 LYS 11 HG3 -0.02 0.23 -0.90 -0.04 1.46 0.73 2ytsA17 LYS 11 HD2 -0.02 -0.11 -0.14 -0.04 1.69 1.37 2ytsA17 LYS 11 HD3 -0.04 -0.07 -0.03 -0.04 1.68 1.49 2ytsA17 LYS 11 HE2 -0.02 0.30 0.01 -0.04 2.99 3.23 2ytsA17 LYS 11 HE3 -0.04 -0.11 -0.00 -0.04 2.99 2.80 2ytsA17 PRO 12 HA -0.19 0.08 0.44 -0.51 4.44 4.25 2ytsA17 PRO 12 HB2 -0.79 -0.00 -0.03 -0.04 2.28 1.41 2ytsA17 PRO 12 HB3 -0.22 0.02 0.10 -0.04 2.02 1.87 2ytsA17 PRO 12 HG2 0.04 0.00 0.18 -0.04 2.03 2.21 2ytsA17 PRO 12 HG3 -0.02 0.05 0.15 -0.04 2.03 2.17 2ytsA17 PRO 12 HD2 0.01 0.20 0.31 -0.04 3.68 4.16 2ytsA17 PRO 12 HD3 -0.04 0.14 0.18 -0.04 3.65 3.89 2ytsA17 TYR 13 H 0.04 0.23 0.01 -0.55 8.29 8.02 2ytsA17 TYR 13 HA 0.06 0.21 0.87 -0.75 4.56 4.95 2ytsA17 TYR 13 HB2 0.17 -0.05 -0.15 -0.04 3.06 2.99 2ytsA17 TYR 13 HB3 0.12 -0.04 -0.09 -0.04 2.98 2.93 2ytsA17 TYR 13 HD2 0.05 0.04 -0.29 -0.04 7.15 6.91 2ytsA17 TYR 13 HE2 0.01 0.14 -0.07 -0.04 6.85 6.90 2ytsA17 ILE 14 H 0.20 0.20 0.00 -0.55 8.25 8.10 2ytsA17 ILE 14 HA 0.16 0.25 0.73 -0.75 4.18 4.56 2ytsA17 ILE 14 HB 0.06 -0.01 -0.01 -0.04 1.89 1.88 2ytsA17 ILE 14 HG12 0.03 0.04 -0.02 -0.04 1.49 1.49 2ytsA17 ILE 14 HG13 0.05 -0.10 -1.04 -0.04 1.21 0.07 2ytsA17 ILE 14 HG23 0.03 0.05 -0.20 -0.04 0.93 0.77 2ytsA17 ILE 14 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 2ytsA17 CYS 15 H 0.29 0.43 0.17 -0.55 8.50 8.84 2ytsA17 CYS 15 HA 0.20 0.05 0.37 -0.75 4.58 4.45 2ytsA17 CYS 15 HB2 0.42 0.13 0.19 -0.04 2.97 3.67 2ytsA17 CYS 15 HB3 0.24 -0.39 0.12 -0.04 2.97 2.90 2ytsA17 ASN 16 H 0.10 -0.04 0.24 -0.55 8.53 8.29 2ytsA17 ASN 16 HA 0.04 0.31 0.88 -0.75 4.76 5.24 2ytsA17 ASN 16 HB2 0.04 0.07 -0.00 -0.04 2.88 2.95 2ytsA17 ASN 16 HB3 0.04 -0.06 0.09 -0.04 2.79 2.82 2ytsA17 ASN 16 HD21 0.01 -0.04 -0.08 -0.04 7.03 6.89 2ytsA17 ASN 16 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2ytsA17 GLU 17 H 0.00 -0.14 0.18 -0.55 8.60 8.10 2ytsA17 GLU 17 HA -0.10 0.17 0.47 -0.75 4.29 4.08 2ytsA17 GLU 17 HB2 -0.39 -0.16 0.21 -0.04 2.09 1.71 2ytsA17 GLU 17 HB3 -0.68 0.11 0.00 -0.04 1.99 1.39 2ytsA17 GLU 17 HG2 -0.11 0.07 0.07 -0.04 2.34 2.33 2ytsA17 GLU 17 HG3 -0.05 -0.09 0.08 -0.04 2.34 2.24 2ytsA17 CYS 18 H -0.05 -0.18 -0.05 -0.55 8.50 7.67 2ytsA17 CYS 18 HA -0.02 0.30 0.80 -0.75 4.58 4.91 2ytsA17 CYS 18 HB2 0.13 0.08 -0.08 -0.04 2.97 3.06 2ytsA17 CYS 18 HB3 0.10 0.06 -0.05 -0.04 2.97 3.04 2ytsA17 GLY 19 H 0.12 -0.25 -0.13 -0.55 8.43 7.63 2ytsA17 GLY 19 HA2 0.05 0.25 0.05 -0.51 4.01 3.85 2ytsA17 GLY 19 HA3 0.03 0.27 0.75 -0.51 4.01 4.55 2ytsA17 LYS 20 H 0.12 -0.15 0.10 -0.55 8.42 7.93 2ytsA17 LYS 20 HA -0.15 0.25 0.76 -0.75 4.32 4.43 2ytsA17 LYS 20 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.83 2ytsA17 LYS 20 HB3 -0.45 -0.06 -0.04 -0.04 1.79 1.19 2ytsA17 LYS 20 HG2 -0.42 0.01 -0.01 -0.04 1.46 1.00 2ytsA17 LYS 20 HG3 -0.49 -0.08 0.15 -0.04 1.46 1.00 2ytsA17 LYS 20 HD2 0.06 -0.02 -0.07 -0.04 1.69 1.61 2ytsA17 LYS 20 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 2ytsA17 LYS 20 HE2 -0.06 0.09 -0.06 -0.04 2.99 2.92 2ytsA17 LYS 20 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 2ytsA17 SER 21 H -0.44 0.17 0.17 -0.55 8.46 7.81 2ytsA17 SER 21 HA -0.19 0.27 0.95 -0.75 4.49 4.77 2ytsA17 SER 21 HB2 -0.10 0.08 0.09 -0.04 3.95 3.98 2ytsA17 SER 21 HB3 -0.13 0.02 0.03 -0.04 3.93 3.80 2ytsA17 PHE 22 H 0.07 0.49 0.23 -0.55 8.34 8.58 2ytsA17 PHE 22 HA -0.01 0.16 0.68 -0.75 4.62 4.70 2ytsA17 PHE 22 HB2 0.03 0.02 -0.13 -0.04 3.15 3.02 2ytsA17 PHE 22 HB3 -0.01 -0.17 0.10 -0.04 3.06 2.93 2ytsA17 PHE 22 HD2 0.01 -0.02 -0.22 -0.04 7.28 7.02 2ytsA17 PHE 22 HE2 -0.20 -0.04 -0.11 -0.04 7.38 6.99 2ytsA17 PHE 22 HZ -1.99 -0.01 -0.10 -0.04 7.32 5.19 2ytsA17 ILE 23 H 0.11 0.00 0.20 -0.55 8.25 8.01 2ytsA17 ILE 23 HA 0.17 0.26 1.00 -0.75 4.18 4.85 2ytsA17 ILE 23 HB -0.06 -0.05 0.10 -0.04 1.89 1.84 2ytsA17 ILE 23 HG12 0.02 0.09 -0.04 -0.04 1.49 1.52 2ytsA17 ILE 23 HG13 0.02 -0.09 -0.27 -0.04 1.21 0.82 2ytsA17 ILE 23 HG23 0.03 0.01 0.03 -0.04 0.93 0.95 2ytsA17 ILE 23 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 2ytsA17 GLN 24 H -0.11 -0.05 0.20 -0.55 8.47 7.97 2ytsA17 GLN 24 HA -0.04 0.29 0.90 -0.75 4.36 4.76 2ytsA17 GLN 24 HB2 -0.29 0.01 0.15 -0.04 2.15 1.97 2ytsA17 GLN 24 HB3 -0.05 -0.17 0.06 -0.04 2.02 1.82 2ytsA17 GLN 24 HG2 -0.02 0.04 0.07 -0.04 2.40 2.45 2ytsA17 GLN 24 HG3 -0.07 0.06 -0.09 -0.04 2.39 2.25 2ytsA17 GLN 24 HE21 0.01 0.01 0.03 -0.04 6.97 6.97 2ytsA17 GLN 24 HE22 0.03 0.06 0.01 -0.04 7.69 7.75 2ytsA17 LYS 25 H -0.26 0.24 0.17 -0.55 8.42 8.02 2ytsA17 LYS 25 HA -1.15 0.14 0.43 -0.75 4.32 2.98 2ytsA17 LYS 25 HB2 -0.15 0.10 0.09 -0.04 1.87 1.87 2ytsA17 LYS 25 HB3 -0.12 -0.02 0.14 -0.04 1.79 1.75 2ytsA17 LYS 25 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.41 2ytsA17 LYS 25 HG3 -0.13 -0.06 -0.24 -0.04 1.46 0.99 2ytsA17 LYS 25 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 2ytsA17 LYS 25 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 2ytsA17 LYS 25 HE2 0.28 0.05 -0.01 -0.04 2.99 3.27 2ytsA17 LYS 25 HE3 0.25 -0.01 0.00 -0.04 2.99 3.19 2ytsA17 SER 26 H -0.12 0.11 -0.03 -0.55 8.46 7.88 2ytsA17 SER 26 HA -0.09 0.14 0.38 -0.75 4.49 4.16 2ytsA17 SER 26 HB2 -0.03 0.03 0.10 -0.04 3.95 4.01 2ytsA17 SER 26 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 2ytsA17 HIS 27 H 0.05 0.01 -0.40 -0.55 8.41 7.52 2ytsA17 HIS 27 HA -0.13 0.13 0.32 -0.75 4.63 4.19 2ytsA17 HIS 27 HB2 -0.12 -0.00 0.11 -0.04 3.26 3.21 2ytsA17 HIS 27 HB3 -0.09 0.08 -0.04 -0.04 3.20 3.10 2ytsA17 HIS 27 HD2 -0.05 -0.09 -0.01 -0.04 6.97 6.78 2ytsA17 HIS 27 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 2ytsA17 LEU 28 H -0.35 0.31 -0.28 -0.55 8.37 7.50 2ytsA17 LEU 28 HA -1.22 0.06 0.41 -0.75 4.35 2.84 2ytsA17 LEU 28 HB2 -0.37 -0.02 -0.03 -0.04 1.64 1.18 2ytsA17 LEU 28 HB3 -0.32 0.13 0.11 -0.04 1.64 1.52 2ytsA17 LEU 28 HG -0.08 0.01 -0.33 -0.04 1.64 1.20 2ytsA17 LEU 28 HD13 0.09 -0.02 -0.12 -0.04 0.93 0.84 2ytsA17 LEU 28 HD23 0.11 0.02 -0.10 -0.04 0.89 0.88 2ytsA17 ASN 29 H -0.20 0.58 -0.06 -0.55 8.53 8.30 2ytsA17 ASN 29 HA -0.06 0.03 0.41 -0.75 4.76 4.39 2ytsA17 ASN 29 HB2 -0.09 0.01 0.13 -0.04 2.88 2.89 2ytsA17 ASN 29 HB3 -0.06 0.01 0.01 -0.04 2.79 2.71 2ytsA17 ASN 29 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.96 2ytsA17 ASN 29 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2ytsA17 ARG 30 H -0.14 0.57 -0.30 -0.55 8.46 8.04 2ytsA17 ARG 30 HA -0.08 0.09 0.56 -0.75 4.34 4.16 2ytsA17 ARG 30 HB2 -0.10 -0.06 0.05 -0.04 1.90 1.75 2ytsA17 ARG 30 HB3 -0.14 0.11 0.09 -0.04 1.80 1.81 2ytsA17 ARG 30 HG2 -0.12 0.02 -0.12 -0.04 1.67 1.41 2ytsA17 ARG 30 HG3 -0.09 -0.01 0.15 -0.04 1.67 1.68 2ytsA17 ARG 30 HD2 -0.08 -0.01 0.00 -0.04 3.22 3.08 2ytsA17 ARG 30 HD3 -0.14 -0.05 -0.04 -0.04 3.22 2.94 2ytsA17 HIS 31 H -0.11 0.17 -0.60 -0.55 8.41 7.32 2ytsA17 HIS 31 HA -0.12 0.15 0.78 -0.75 4.63 4.68 2ytsA17 HIS 31 HB2 -0.17 0.01 0.07 -0.04 3.26 3.14 2ytsA17 HIS 31 HB3 -0.53 0.03 0.29 -0.04 3.20 2.94 2ytsA17 HIS 31 HD2 0.11 -0.02 -0.07 -0.04 6.97 6.94 2ytsA17 HIS 31 HE1 0.22 0.04 -0.06 -0.04 7.75 7.91 2ytsA17 ARG 32 H 0.03 0.70 0.16 -0.55 8.46 8.80 2ytsA17 ARG 32 HA 0.13 -0.07 0.35 -0.75 4.34 4.00 2ytsA17 ARG 32 HB2 0.03 0.12 0.07 -0.04 1.90 2.07 2ytsA17 ARG 32 HB3 0.12 -0.00 0.08 -0.04 1.80 1.95 2ytsA17 ARG 32 HG2 0.18 -0.18 0.11 -0.04 1.67 1.74 2ytsA17 ARG 32 HG3 0.17 0.08 0.15 -0.04 1.67 2.04 2ytsA17 ARG 32 HD2 0.00 0.03 -0.24 -0.04 3.22 2.97 2ytsA17 ARG 32 HD3 0.04 0.04 -0.00 -0.04 3.22 3.26 2ytsA17 ARG 33 H -0.12 0.07 -1.04 -0.55 8.46 6.82 2ytsA17 ARG 33 HA -0.06 0.04 0.27 -0.75 4.34 3.84 2ytsA17 ARG 33 HB2 -0.11 0.07 -0.07 -0.04 1.90 1.75 2ytsA17 ARG 33 HB3 -0.07 -0.03 -0.02 -0.04 1.80 1.64 2ytsA17 ARG 33 HG2 -0.06 0.03 -0.02 -0.04 1.67 1.58 2ytsA17 ARG 33 HG3 -0.09 0.05 -0.31 -0.04 1.67 1.28 2ytsA17 ARG 33 HD2 -0.06 0.01 0.04 -0.04 3.22 3.16 2ytsA17 ARG 33 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2ytsA17 ILE 34 H -0.31 0.43 -0.09 -0.55 8.25 7.73 2ytsA17 ILE 34 HA -0.18 0.01 0.35 -0.75 4.18 3.60 2ytsA17 ILE 34 HB -0.26 -0.03 0.08 -0.04 1.89 1.64 2ytsA17 ILE 34 HG12 -1.35 0.13 -0.05 -0.04 1.49 0.18 2ytsA17 ILE 34 HG13 -1.15 0.07 -0.34 -0.04 1.21 -0.26 2ytsA17 ILE 34 HG23 -0.31 -0.03 0.16 -0.04 0.93 0.71 2ytsA17 ILE 34 HD13 -0.48 -0.04 -0.06 -0.04 0.88 0.25 2ytsA17 HIS 35 H -0.51 0.20 -0.83 -0.55 8.41 6.72 2ytsA17 HIS 35 HA -0.04 0.09 0.54 -0.75 4.63 4.47 2ytsA17 HIS 35 HB2 -0.03 0.05 0.19 -0.04 3.26 3.44 2ytsA17 HIS 35 HB3 -0.02 -0.03 0.15 -0.04 3.20 3.26 2ytsA17 HIS 35 HD2 -0.02 0.10 -0.10 -0.04 6.97 6.90 2ytsA17 HIS 35 HE1 0.12 -0.18 -0.02 -0.04 7.75 7.63 2ytsA17 THR 36 H -0.04 0.46 -0.60 -0.55 8.28 7.55 2ytsA17 THR 36 HA 0.01 0.04 0.84 -0.75 4.39 4.53 2ytsA17 THR 36 HB -0.01 -0.16 0.06 -0.04 4.32 4.17 2ytsA17 THR 36 HG23 -0.00 -0.03 -0.25 -0.04 1.22 0.90 2ytsA17 GLY 37 H -0.00 0.05 0.10 -0.55 8.43 8.03 2ytsA17 GLY 37 HA2 -0.00 -0.07 0.41 -0.51 4.01 3.84 2ytsA17 GLY 37 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 2ytsA17 GLU 38 H -0.00 0.07 0.12 -0.55 8.60 8.24 2ytsA17 GLU 38 HA -0.00 -0.02 0.29 -0.75 4.29 3.81 2ytsA17 GLU 38 HB2 -0.01 0.16 -0.19 -0.04 2.09 2.02 2ytsA17 GLU 38 HB3 -0.00 -0.00 0.21 -0.04 1.99 2.15 2ytsA17 GLU 38 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 2ytsA17 GLU 38 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.28 2ytsA17 LYS 39 H 0.00 -0.07 -0.49 -0.55 8.42 7.31 2ytsA17 LYS 39 HA 0.01 0.24 0.89 -0.75 4.32 4.71 2ytsA17 LYS 39 HB2 0.02 0.09 -0.34 -0.04 1.87 1.59 2ytsA17 LYS 39 HB3 0.01 -0.09 -0.08 -0.04 1.79 1.59 2ytsA17 LYS 39 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.32 2ytsA17 LYS 39 HG3 0.02 0.08 -0.01 -0.04 1.46 1.50 2ytsA17 LYS 39 HD2 0.03 0.14 -0.09 -0.04 1.69 1.73 2ytsA17 LYS 39 HD3 0.06 -0.07 -0.16 -0.04 1.68 1.47 2ytsA17 LYS 39 HE2 0.06 -0.05 -0.02 -0.04 2.99 2.94 2ytsA17 LYS 39 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 2ytsA17 PRO 40 HA 0.00 0.03 0.39 -0.51 4.44 4.36 2ytsA17 PRO 40 HB2 0.01 0.02 -0.06 -0.04 2.28 2.20 2ytsA17 PRO 40 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2ytsA17 PRO 40 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2ytsA17 PRO 40 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2ytsA17 PRO 40 HD2 0.02 0.11 0.22 -0.04 3.68 3.98 2ytsA17 PRO 40 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 2ytsA17 SER 41 H 0.00 0.19 0.14 -0.55 8.46 8.25 2ytsA17 SER 41 HA 0.00 0.10 0.59 -0.75 4.49 4.43 2ytsA17 SER 41 HB2 0.00 0.14 -0.21 -0.04 3.95 3.84 2ytsA17 SER 41 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 2ytsA17 GLY 42 H 0.00 0.18 -0.11 -0.55 8.43 7.96 2ytsA17 GLY 42 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2ytsA17 GLY 42 HA3 0.00 0.10 0.48 -0.51 4.01 4.08 2ytsA17 PRO 43 HA 0.00 0.06 0.47 -0.51 4.44 4.46 2ytsA17 PRO 43 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 2ytsA17 PRO 43 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2ytsA17 PRO 43 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 2ytsA17 PRO 43 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2ytsA17 PRO 43 HD2 0.00 0.08 0.00 -0.04 3.68 3.72 2ytsA17 PRO 43 HD3 0.00 0.13 0.11 -0.04 3.65 3.85 2ytsA17 SER 44 H 0.00 0.29 0.30 -0.55 8.46 8.50 2ytsA17 SER 44 HA -0.00 0.15 0.87 -0.75 4.49 4.76 2ytsA17 SER 44 HB2 -0.00 0.00 -0.21 -0.04 3.95 3.70 2ytsA17 SER 44 HB3 -0.00 0.01 -0.05 -0.04 3.93 3.85 2ytsA17 SER 45 H -0.00 0.15 0.13 -0.55 8.46 8.19 2ytsA17 SER 45 HA -0.00 0.17 0.77 -0.75 4.49 4.67 2ytsA17 SER 45 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2ytsA17 SER 45 HB3 -0.00 0.01 0.04 -0.04 3.93 3.94 2ytsA17 GLY 46 H -0.00 0.16 0.04 -0.55 8.43 8.09 2ytsA17 GLY 46 HA2 -0.00 0.09 0.11 -0.51 4.01 3.69 2ytsA17 GLY 46 HA3 -0.00 0.18 0.39 -0.51 4.01 4.07