============================================================================= 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 3.165 -7.711 -9.614 -99.200 -91.000 PHE 22 1.000 1.978 -3.512 -2.110 -99.200 -91.000 HIS 27 0.900 -2.922 -8.192 -2.672 -99.200 -91.000 HIS 31 0.900 0.152 1.170 -1.266 -99.200 -91.000 HIS 35 0.900 1.200 6.157 -2.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytsA2 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.62 2ytsA2 GLY 1 HA3 -0.00 -0.10 0.23 -0.51 4.01 3.63 2ytsA2 SER 2 H -0.00 0.10 0.09 -0.55 8.46 8.10 2ytsA2 SER 2 HA -0.00 -0.01 0.31 -0.75 4.49 4.03 2ytsA2 SER 2 HB2 -0.00 -0.03 -0.09 -0.04 3.95 3.79 2ytsA2 SER 2 HB3 -0.00 0.17 0.07 -0.04 3.93 4.13 2ytsA2 SER 3 H -0.00 0.07 -0.20 -0.55 8.46 7.79 2ytsA2 SER 3 HA -0.00 0.20 0.77 -0.75 4.49 4.70 2ytsA2 SER 3 HB2 -0.00 0.21 -0.25 -0.04 3.95 3.87 2ytsA2 SER 3 HB3 -0.00 -0.05 -0.12 -0.04 3.93 3.72 2ytsA2 GLY 4 H -0.00 0.21 0.07 -0.55 8.43 8.17 2ytsA2 GLY 4 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 2ytsA2 GLY 4 HA3 -0.00 0.15 0.95 -0.51 4.01 4.60 2ytsA2 SER 5 H -0.00 0.20 0.10 -0.55 8.46 8.21 2ytsA2 SER 5 HA -0.00 0.05 0.28 -0.75 4.49 4.07 2ytsA2 SER 5 HB2 -0.00 -0.03 -0.26 -0.04 3.95 3.62 2ytsA2 SER 5 HB3 -0.00 0.10 0.06 -0.04 3.93 4.05 2ytsA2 SER 6 H -0.00 0.01 -0.24 -0.55 8.46 7.69 2ytsA2 SER 6 HA -0.00 0.17 0.79 -0.75 4.49 4.69 2ytsA2 SER 6 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.88 2ytsA2 SER 6 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 2ytsA2 GLY 7 H -0.01 0.09 0.07 -0.55 8.43 8.03 2ytsA2 GLY 7 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 2ytsA2 GLY 7 HA3 -0.01 0.12 0.42 -0.51 4.01 4.03 2ytsA2 THR 8 H -0.01 0.06 0.12 -0.55 8.28 7.90 2ytsA2 THR 8 HA -0.01 0.07 0.46 -0.75 4.39 4.16 2ytsA2 THR 8 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 2ytsA2 THR 8 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2ytsA2 GLY 9 H -0.01 0.18 0.18 -0.55 8.43 8.24 2ytsA2 GLY 9 HA2 -0.01 0.14 0.90 -0.51 4.01 4.52 2ytsA2 GLY 9 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2ytsA2 GLU 10 H -0.01 0.20 0.00 -0.55 8.60 8.25 2ytsA2 GLU 10 HA -0.01 0.24 0.86 -0.75 4.29 4.62 2ytsA2 GLU 10 HB2 -0.01 -0.02 -0.11 -0.04 2.09 1.91 2ytsA2 GLU 10 HB3 -0.01 -0.00 0.13 -0.04 1.99 2.07 2ytsA2 GLU 10 HG2 -0.01 0.01 0.08 -0.04 2.34 2.37 2ytsA2 GLU 10 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 2ytsA2 LYS 11 H -0.01 0.20 -0.25 -0.55 8.42 7.80 2ytsA2 LYS 11 HA -0.00 0.23 0.88 -0.75 4.32 4.67 2ytsA2 LYS 11 HB2 0.00 -0.03 -0.06 -0.04 1.87 1.74 2ytsA2 LYS 11 HB3 0.04 0.06 0.04 -0.04 1.79 1.89 2ytsA2 LYS 11 HG2 -0.01 0.03 -0.45 -0.04 1.46 1.00 2ytsA2 LYS 11 HG3 -0.02 -0.04 -0.10 -0.04 1.46 1.26 2ytsA2 LYS 11 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.50 2ytsA2 LYS 11 HD3 0.03 0.05 0.07 -0.04 1.68 1.80 2ytsA2 LYS 11 HE2 0.00 0.09 -0.03 -0.04 2.99 3.00 2ytsA2 LYS 11 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2ytsA2 PRO 12 HA -0.16 0.10 0.43 -0.51 4.44 4.30 2ytsA2 PRO 12 HB2 -0.70 0.00 -0.02 -0.04 2.28 1.53 2ytsA2 PRO 12 HB3 -0.18 0.03 0.10 -0.04 2.02 1.93 2ytsA2 PRO 12 HG2 0.12 0.03 0.19 -0.04 2.03 2.33 2ytsA2 PRO 12 HG3 0.02 0.05 0.13 -0.04 2.03 2.20 2ytsA2 PRO 12 HD2 0.05 0.14 0.27 -0.04 3.68 4.10 2ytsA2 PRO 12 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 2ytsA2 TYR 13 H 0.10 0.24 0.02 -0.55 8.29 8.10 2ytsA2 TYR 13 HA 0.07 0.20 0.89 -0.75 4.56 4.96 2ytsA2 TYR 13 HB2 0.16 0.06 -0.06 -0.04 3.06 3.17 2ytsA2 TYR 13 HB3 0.12 -0.03 -0.11 -0.04 2.98 2.93 2ytsA2 TYR 13 HD2 0.05 0.10 -0.14 -0.04 7.15 7.12 2ytsA2 TYR 13 HE2 0.02 0.09 -0.03 -0.04 6.85 6.88 2ytsA2 ILE 14 H 0.16 0.27 0.10 -0.55 8.25 8.23 2ytsA2 ILE 14 HA 0.14 0.25 0.92 -0.75 4.18 4.73 2ytsA2 ILE 14 HB 0.05 0.01 -0.07 -0.04 1.89 1.84 2ytsA2 ILE 14 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 2ytsA2 ILE 14 HG13 0.05 -0.09 -1.03 -0.04 1.21 0.10 2ytsA2 ILE 14 HG23 0.03 0.01 -0.30 -0.04 0.93 0.63 2ytsA2 ILE 14 HD13 0.00 0.05 -0.15 -0.04 0.88 0.74 2ytsA2 CYS 15 H 0.17 0.74 0.28 -0.55 8.50 9.15 2ytsA2 CYS 15 HA 0.17 0.11 0.59 -0.75 4.58 4.70 2ytsA2 CYS 15 HB2 0.30 0.11 0.13 -0.04 2.97 3.47 2ytsA2 CYS 15 HB3 0.20 -0.32 0.33 -0.04 2.97 3.13 2ytsA2 ASN 16 H 0.09 0.24 0.21 -0.55 8.53 8.53 2ytsA2 ASN 16 HA 0.03 0.18 0.49 -0.75 4.76 4.71 2ytsA2 ASN 16 HB2 0.05 -0.02 0.14 -0.04 2.88 3.01 2ytsA2 ASN 16 HB3 0.02 0.05 0.20 -0.04 2.79 3.01 2ytsA2 ASN 16 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 2ytsA2 ASN 16 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 2ytsA2 GLU 17 H 0.06 -0.17 -0.83 -0.55 8.60 7.11 2ytsA2 GLU 17 HA -0.10 0.29 0.89 -0.75 4.29 4.62 2ytsA2 GLU 17 HB2 -0.25 -0.12 0.03 -0.04 2.09 1.70 2ytsA2 GLU 17 HB3 -0.65 0.10 -0.02 -0.04 1.99 1.38 2ytsA2 GLU 17 HG2 0.07 -0.14 -0.21 -0.04 2.34 2.01 2ytsA2 GLU 17 HG3 0.12 0.00 -0.02 -0.04 2.34 2.40 2ytsA2 CYS 18 H 0.04 -0.20 0.05 -0.55 8.50 7.84 2ytsA2 CYS 18 HA -0.03 0.30 0.92 -0.75 4.58 5.02 2ytsA2 CYS 18 HB2 0.13 0.07 -0.04 -0.04 2.97 3.09 2ytsA2 CYS 18 HB3 0.16 0.06 -0.07 -0.04 2.97 3.08 2ytsA2 GLY 19 H 0.08 -0.17 0.22 -0.55 8.43 8.02 2ytsA2 GLY 19 HA2 0.02 0.13 0.31 -0.51 4.01 3.95 2ytsA2 GLY 19 HA3 0.01 0.25 0.94 -0.51 4.01 4.71 2ytsA2 LYS 20 H 0.04 -0.04 0.29 -0.55 8.42 8.15 2ytsA2 LYS 20 HA -0.16 0.28 0.96 -0.75 4.32 4.65 2ytsA2 LYS 20 HB2 -0.09 -0.12 0.09 -0.04 1.87 1.71 2ytsA2 LYS 20 HB3 -0.62 0.09 0.01 -0.04 1.79 1.23 2ytsA2 LYS 20 HG2 -0.11 0.10 -0.02 -0.04 1.46 1.39 2ytsA2 LYS 20 HG3 0.02 -0.03 -0.19 -0.04 1.46 1.21 2ytsA2 LYS 20 HD2 0.08 0.04 -0.04 -0.04 1.69 1.73 2ytsA2 LYS 20 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.51 2ytsA2 LYS 20 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2ytsA2 LYS 20 HE3 -0.32 0.02 0.04 -0.04 2.99 2.69 2ytsA2 SER 21 H -0.41 0.20 0.20 -0.55 8.46 7.90 2ytsA2 SER 21 HA -0.11 0.28 1.10 -0.75 4.49 5.00 2ytsA2 SER 21 HB2 -0.06 0.05 0.08 -0.04 3.95 3.98 2ytsA2 SER 21 HB3 -0.10 0.01 -0.03 -0.04 3.93 3.76 2ytsA2 PHE 22 H 0.14 0.69 0.28 -0.55 8.34 8.90 2ytsA2 PHE 22 HA 0.04 0.16 0.74 -0.75 4.62 4.81 2ytsA2 PHE 22 HB2 0.05 0.01 -0.14 -0.04 3.15 3.04 2ytsA2 PHE 22 HB3 0.07 -0.16 0.08 -0.04 3.06 3.01 2ytsA2 PHE 22 HD2 -0.02 -0.03 -0.19 -0.04 7.28 7.00 2ytsA2 PHE 22 HE2 -0.19 -0.02 -0.11 -0.04 7.38 7.01 2ytsA2 PHE 22 HZ -0.75 0.01 -0.08 -0.04 7.32 6.46 2ytsA2 ILE 23 H 0.27 0.11 0.19 -0.55 8.25 8.26 2ytsA2 ILE 23 HA 0.23 0.23 0.88 -0.75 4.18 4.76 2ytsA2 ILE 23 HB 0.10 0.04 0.09 -0.04 1.89 2.08 2ytsA2 ILE 23 HG12 0.17 -0.00 0.11 -0.04 1.49 1.72 2ytsA2 ILE 23 HG13 0.15 -0.05 0.01 -0.04 1.21 1.27 2ytsA2 ILE 23 HG23 0.08 0.03 -0.06 -0.04 0.93 0.94 2ytsA2 ILE 23 HD13 0.09 0.02 0.00 -0.04 0.88 0.95 2ytsA2 GLN 24 H 0.12 -0.00 0.10 -0.55 8.47 8.14 2ytsA2 GLN 24 HA -0.23 0.27 0.95 -0.75 4.36 4.59 2ytsA2 GLN 24 HB2 -0.33 0.12 0.05 -0.04 2.15 1.95 2ytsA2 GLN 24 HB3 -0.72 -0.10 0.16 -0.04 2.02 1.31 2ytsA2 GLN 24 HG2 -0.60 0.08 0.04 -0.04 2.40 1.87 2ytsA2 GLN 24 HG3 -0.36 -0.32 -0.02 -0.04 2.39 1.65 2ytsA2 GLN 24 HE21 -0.24 0.00 0.02 -0.04 6.97 6.71 2ytsA2 GLN 24 HE22 -0.10 0.08 0.02 -0.04 7.69 7.64 2ytsA2 LYS 25 H -0.55 0.28 0.14 -0.55 8.42 7.73 2ytsA2 LYS 25 HA -1.30 0.11 0.31 -0.75 4.32 2.68 2ytsA2 LYS 25 HB2 -0.26 0.09 0.11 -0.04 1.87 1.76 2ytsA2 LYS 25 HB3 -0.20 -0.02 0.10 -0.04 1.79 1.63 2ytsA2 LYS 25 HG2 -0.07 -0.01 -0.16 -0.04 1.46 1.18 2ytsA2 LYS 25 HG3 0.14 0.03 0.04 -0.04 1.46 1.62 2ytsA2 LYS 25 HD2 0.10 0.04 -0.01 -0.04 1.69 1.79 2ytsA2 LYS 25 HD3 0.13 0.02 0.01 -0.04 1.68 1.80 2ytsA2 LYS 25 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2ytsA2 LYS 25 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.81 2ytsA2 SER 26 H -0.28 0.08 -0.20 -0.55 8.46 7.50 2ytsA2 SER 26 HA -0.12 0.14 0.39 -0.75 4.49 4.14 2ytsA2 SER 26 HB2 -0.10 0.09 -0.04 -0.04 3.95 3.87 2ytsA2 SER 26 HB3 -0.13 0.06 0.06 -0.04 3.93 3.87 2ytsA2 HIS 27 H -0.30 0.03 -0.18 -0.55 8.41 7.42 2ytsA2 HIS 27 HA -0.18 0.08 0.31 -0.75 4.63 4.09 2ytsA2 HIS 27 HB2 -0.17 0.08 0.14 -0.04 3.26 3.27 2ytsA2 HIS 27 HB3 -0.26 0.06 0.00 -0.04 3.20 2.95 2ytsA2 HIS 27 HD2 -0.07 0.02 0.01 -0.04 6.97 6.89 2ytsA2 HIS 27 HE1 0.01 0.05 0.03 -0.04 7.75 7.80 2ytsA2 LEU 28 H -0.28 0.31 -0.54 -0.55 8.37 7.32 2ytsA2 LEU 28 HA -0.76 0.04 0.44 -0.75 4.35 3.32 2ytsA2 LEU 28 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.42 2ytsA2 LEU 28 HB3 -0.12 0.15 0.08 -0.04 1.64 1.71 2ytsA2 LEU 28 HG 0.03 0.06 -0.42 -0.04 1.64 1.27 2ytsA2 LEU 28 HD13 0.15 -0.03 -0.21 -0.04 0.93 0.79 2ytsA2 LEU 28 HD23 0.20 0.01 -0.10 -0.04 0.89 0.95 2ytsA2 ASN 29 H -0.12 0.50 0.09 -0.55 8.53 8.46 2ytsA2 ASN 29 HA -0.01 0.00 0.35 -0.75 4.76 4.34 2ytsA2 ASN 29 HB2 -0.07 0.03 0.19 -0.04 2.88 2.99 2ytsA2 ASN 29 HB3 -0.03 0.00 0.01 -0.04 2.79 2.73 2ytsA2 ASN 29 HD21 -0.04 0.32 0.14 -0.04 7.03 7.41 2ytsA2 ASN 29 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 2ytsA2 ARG 30 H -0.10 0.47 -0.70 -0.55 8.46 7.57 2ytsA2 ARG 30 HA -0.05 0.12 0.64 -0.75 4.34 4.30 2ytsA2 ARG 30 HB2 -0.05 0.04 0.01 -0.04 1.90 1.86 2ytsA2 ARG 30 HB3 -0.04 -0.02 -0.06 -0.04 1.80 1.65 2ytsA2 ARG 30 HG2 -0.04 0.02 -0.08 -0.04 1.67 1.54 2ytsA2 ARG 30 HG3 -0.05 0.03 -0.15 -0.04 1.67 1.46 2ytsA2 ARG 30 HD2 -0.02 -0.07 -0.11 -0.04 3.22 2.97 2ytsA2 ARG 30 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.04 2ytsA2 HIS 31 H -0.10 0.59 0.11 -0.55 8.41 8.46 2ytsA2 HIS 31 HA -0.13 0.02 0.40 -0.75 4.63 4.16 2ytsA2 HIS 31 HB2 -0.28 -0.01 0.16 -0.04 3.26 3.09 2ytsA2 HIS 31 HB3 -0.43 0.06 0.29 -0.04 3.20 3.08 2ytsA2 HIS 31 HD2 0.05 -0.01 -0.18 -0.04 6.97 6.77 2ytsA2 HIS 31 HE1 0.12 0.04 -0.05 -0.04 7.75 7.81 2ytsA2 ARG 32 H 0.01 0.58 -0.27 -0.55 8.46 8.23 2ytsA2 ARG 32 HA -0.11 -0.08 0.33 -0.75 4.34 3.73 2ytsA2 ARG 32 HB2 0.01 0.22 -0.05 -0.04 1.90 2.05 2ytsA2 ARG 32 HB3 0.06 -0.06 0.03 -0.04 1.80 1.79 2ytsA2 ARG 32 HG2 0.21 -0.10 0.02 -0.04 1.67 1.76 2ytsA2 ARG 32 HG3 0.18 0.04 0.02 -0.04 1.67 1.86 2ytsA2 ARG 32 HD2 0.09 -0.09 -0.11 -0.04 3.22 3.07 2ytsA2 ARG 32 HD3 0.04 0.08 -0.05 -0.04 3.22 3.24 2ytsA2 ARG 33 H -0.13 0.56 -0.76 -0.55 8.46 7.58 2ytsA2 ARG 33 HA -0.07 0.03 0.30 -0.75 4.34 3.84 2ytsA2 ARG 33 HB2 -0.07 -0.07 0.08 -0.04 1.90 1.80 2ytsA2 ARG 33 HB3 -0.08 0.12 0.18 -0.04 1.80 1.98 2ytsA2 ARG 33 HG2 -0.13 0.11 0.04 -0.04 1.67 1.65 2ytsA2 ARG 33 HG3 -0.15 0.03 -0.26 -0.04 1.67 1.24 2ytsA2 ARG 33 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 2ytsA2 ARG 33 HD3 -0.07 -0.08 -0.06 -0.04 3.22 2.97 2ytsA2 ILE 34 H -0.38 0.55 -0.44 -0.55 8.25 7.43 2ytsA2 ILE 34 HA -0.15 0.04 0.42 -0.75 4.18 3.74 2ytsA2 ILE 34 HB -0.21 -0.04 0.02 -0.04 1.89 1.63 2ytsA2 ILE 34 HG12 -1.16 0.14 0.04 -0.04 1.49 0.47 2ytsA2 ILE 34 HG13 -0.95 0.02 -0.26 -0.04 1.21 -0.02 2ytsA2 ILE 34 HG23 -0.28 0.02 0.05 -0.04 0.93 0.68 2ytsA2 ILE 34 HD13 -0.54 -0.04 -0.05 -0.04 0.88 0.21 2ytsA2 HIS 35 H -0.41 0.26 -0.11 -0.55 8.41 7.61 2ytsA2 HIS 35 HA -0.02 0.09 0.54 -0.75 4.63 4.48 2ytsA2 HIS 35 HB2 -0.00 -0.08 0.20 -0.04 3.26 3.34 2ytsA2 HIS 35 HB3 0.01 0.00 0.01 -0.04 3.20 3.18 2ytsA2 HIS 35 HD2 0.10 -0.06 0.02 -0.04 6.97 6.98 2ytsA2 HIS 35 HE1 0.09 0.02 -0.11 -0.04 7.75 7.71 2ytsA2 THR 36 H 0.08 0.20 0.04 -0.55 8.28 8.06 2ytsA2 THR 36 HA 0.04 -0.03 0.31 -0.75 4.39 3.96 2ytsA2 THR 36 HB 0.02 -0.01 0.01 -0.04 4.32 4.30 2ytsA2 THR 36 HG23 0.05 -0.04 0.02 -0.04 1.22 1.21 2ytsA2 GLY 37 H 0.02 0.20 0.18 -0.55 8.43 8.28 2ytsA2 GLY 37 HA2 -0.00 -0.01 0.41 -0.51 4.01 3.91 2ytsA2 GLY 37 HA3 -0.00 0.04 0.34 -0.51 4.01 3.87 2ytsA2 GLU 38 H 0.00 0.14 0.12 -0.55 8.60 8.32 2ytsA2 GLU 38 HA 0.00 -0.08 0.40 -0.75 4.29 3.86 2ytsA2 GLU 38 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2ytsA2 GLU 38 HB3 0.00 -0.04 0.16 -0.04 1.99 2.07 2ytsA2 GLU 38 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 2ytsA2 GLU 38 HG3 0.01 0.17 -0.08 -0.04 2.34 2.40 2ytsA2 LYS 39 H 0.00 -0.00 0.20 -0.55 8.42 8.07 2ytsA2 LYS 39 HA 0.01 0.08 0.42 -0.75 4.32 4.07 2ytsA2 LYS 39 HB2 0.00 -0.10 0.09 -0.04 1.87 1.83 2ytsA2 LYS 39 HB3 0.00 0.02 0.18 -0.04 1.79 1.95 2ytsA2 LYS 39 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 2ytsA2 LYS 39 HG3 0.00 0.04 -0.05 -0.04 1.46 1.41 2ytsA2 LYS 39 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2ytsA2 LYS 39 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2ytsA2 LYS 39 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2ytsA2 LYS 39 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2ytsA2 PRO 40 HA 0.01 0.20 0.46 -0.51 4.44 4.59 2ytsA2 PRO 40 HB2 0.00 -0.08 0.03 -0.04 2.28 2.19 2ytsA2 PRO 40 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 2ytsA2 PRO 40 HG2 0.00 -0.06 0.13 -0.04 2.03 2.07 2ytsA2 PRO 40 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2ytsA2 PRO 40 HD2 0.01 0.04 0.27 -0.04 3.68 3.95 2ytsA2 PRO 40 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 2ytsA2 SER 41 H 0.00 0.07 -0.16 -0.55 8.46 7.83 2ytsA2 SER 41 HA 0.00 0.00 0.25 -0.75 4.49 3.99 2ytsA2 SER 41 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 2ytsA2 SER 41 HB3 0.00 -0.01 -0.16 -0.04 3.93 3.72 2ytsA2 GLY 42 H 0.00 -0.08 -0.55 -0.55 8.43 7.25 2ytsA2 GLY 42 HA2 0.00 0.23 0.58 -0.51 4.01 4.31 2ytsA2 GLY 42 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 2ytsA2 PRO 43 HA 0.00 0.12 0.39 -0.51 4.44 4.44 2ytsA2 PRO 43 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2ytsA2 PRO 43 HB3 0.00 0.05 0.12 -0.04 2.02 2.14 2ytsA2 PRO 43 HG2 0.00 0.02 0.02 -0.04 2.03 2.02 2ytsA2 PRO 43 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2ytsA2 PRO 43 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2ytsA2 PRO 43 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 2ytsA2 SER 44 H 0.00 0.07 -0.57 -0.55 8.46 7.42 2ytsA2 SER 44 HA 0.00 0.27 0.80 -0.75 4.49 4.80 2ytsA2 SER 44 HB2 0.00 -0.01 0.15 -0.04 3.95 4.04 2ytsA2 SER 44 HB3 0.00 0.04 -0.11 -0.04 3.93 3.82 2ytsA2 SER 45 H 0.00 0.35 -0.32 -0.55 8.46 7.95 2ytsA2 SER 45 HA 0.00 0.11 0.55 -0.75 4.49 4.41 2ytsA2 SER 45 HB2 0.00 0.13 0.11 -0.04 3.95 4.14 2ytsA2 SER 45 HB3 0.00 -0.00 0.21 -0.04 3.93 4.11 2ytsA2 GLY 46 H 0.00 0.35 -0.75 -0.55 8.43 7.48 2ytsA2 GLY 46 HA2 0.00 0.05 0.10 -0.51 4.01 3.65 2ytsA2 GLY 46 HA3 0.00 0.21 0.57 -0.51 4.01 4.29