============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 -8.964 4.524 -6.605 -99.200 -91.000 PHE 22 1.000 -2.420 3.325 -0.905 -99.200 -91.000 HIS 31 0.900 2.233 4.368 -1.101 -99.200 -91.000 HIS 35 0.900 6.421 4.755 -4.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytjA12 GLY 1 HA2 0.00 -0.04 0.18 -0.51 4.01 3.64 2ytjA12 GLY 1 HA3 0.00 -0.06 0.14 -0.51 4.01 3.58 2ytjA12 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.08 2ytjA12 SER 2 HA 0.00 0.08 0.34 -0.75 4.49 4.16 2ytjA12 SER 2 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 2ytjA12 SER 2 HB3 0.00 -0.00 0.16 -0.04 3.93 4.05 2ytjA12 SER 3 H 0.00 -0.04 -0.43 -0.55 8.46 7.45 2ytjA12 SER 3 HA 0.00 -0.07 0.22 -0.75 4.49 3.89 2ytjA12 SER 3 HB2 0.00 0.32 -0.28 -0.04 3.95 3.95 2ytjA12 SER 3 HB3 0.00 -0.08 0.17 -0.04 3.93 3.98 2ytjA12 GLY 4 H 0.00 -0.10 -0.44 -0.55 8.43 7.35 2ytjA12 GLY 4 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 2ytjA12 GLY 4 HA3 0.00 0.02 0.43 -0.51 4.01 3.95 2ytjA12 SER 5 H 0.00 0.11 0.10 -0.55 8.46 8.13 2ytjA12 SER 5 HA 0.00 0.17 0.98 -0.75 4.49 4.89 2ytjA12 SER 5 HB2 0.00 -0.08 0.15 -0.04 3.95 3.98 2ytjA12 SER 5 HB3 -0.00 0.10 0.08 -0.04 3.93 4.08 2ytjA12 SER 6 H 0.00 0.19 0.03 -0.55 8.46 8.14 2ytjA12 SER 6 HA 0.00 0.02 0.29 -0.75 4.49 4.05 2ytjA12 SER 6 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2ytjA12 SER 6 HB3 0.00 -0.07 0.08 -0.04 3.93 3.90 2ytjA12 GLY 7 H 0.00 0.04 0.09 -0.55 8.43 8.01 2ytjA12 GLY 7 HA2 -0.00 0.02 0.30 -0.51 4.01 3.82 2ytjA12 GLY 7 HA3 -0.00 0.18 0.66 -0.51 4.01 4.33 2ytjA12 THR 8 H -0.00 0.15 0.11 -0.55 8.28 8.00 2ytjA12 THR 8 HA -0.00 0.16 1.01 -0.75 4.39 4.80 2ytjA12 THR 8 HB -0.00 0.00 0.18 -0.04 4.32 4.46 2ytjA12 THR 8 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2ytjA12 GLY 9 H -0.00 0.15 0.08 -0.55 8.43 8.10 2ytjA12 GLY 9 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2ytjA12 GLY 9 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 2ytjA12 GLU 10 H -0.01 0.18 0.10 -0.55 8.60 8.33 2ytjA12 GLU 10 HA -0.01 0.16 0.77 -0.75 4.29 4.46 2ytjA12 GLU 10 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2ytjA12 GLU 10 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 2ytjA12 GLU 10 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 2ytjA12 GLU 10 HG3 -0.01 0.17 -0.15 -0.04 2.34 2.30 2ytjA12 LYS 11 H -0.02 0.23 0.07 -0.55 8.42 8.15 2ytjA12 LYS 11 HA -0.01 0.23 0.95 -0.75 4.32 4.73 2ytjA12 LYS 11 HB2 0.02 -0.01 -0.06 -0.04 1.87 1.77 2ytjA12 LYS 11 HB3 0.04 0.07 0.07 -0.04 1.79 1.93 2ytjA12 LYS 11 HG2 -0.00 -0.09 -0.54 -0.04 1.46 0.79 2ytjA12 LYS 11 HG3 0.01 0.01 -0.12 -0.04 1.46 1.32 2ytjA12 LYS 11 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 2ytjA12 LYS 11 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 2ytjA12 LYS 11 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 2ytjA12 LYS 11 HE3 0.00 0.17 0.14 -0.04 2.99 3.26 2ytjA12 PRO 12 HA -0.27 0.08 0.45 -0.51 4.44 4.18 2ytjA12 PRO 12 HB2 -0.84 -0.01 0.02 -0.04 2.28 1.41 2ytjA12 PRO 12 HB3 -0.21 0.00 0.13 -0.04 2.02 1.91 2ytjA12 PRO 12 HG2 0.15 0.13 0.22 -0.04 2.03 2.49 2ytjA12 PRO 12 HG3 0.04 0.01 0.19 -0.04 2.03 2.23 2ytjA12 PRO 12 HD2 0.03 0.19 0.31 -0.04 3.68 4.17 2ytjA12 PRO 12 HD3 -0.02 0.14 0.22 -0.04 3.65 3.95 2ytjA12 TYR 13 H 0.05 0.29 -0.07 -0.55 8.29 8.00 2ytjA12 TYR 13 HA 0.02 0.18 0.76 -0.75 4.56 4.77 2ytjA12 TYR 13 HB2 0.09 -0.09 -0.20 -0.04 3.06 2.82 2ytjA12 TYR 13 HB3 0.01 -0.01 -0.09 -0.04 2.98 2.85 2ytjA12 TYR 13 HD2 0.03 0.06 -0.21 -0.04 7.15 6.98 2ytjA12 TYR 13 HE2 0.01 0.11 0.04 -0.04 6.85 6.97 2ytjA12 ILE 14 H 0.12 0.25 0.09 -0.55 8.25 8.16 2ytjA12 ILE 14 HA 0.18 0.26 0.94 -0.75 4.18 4.80 2ytjA12 ILE 14 HB 0.05 -0.03 -0.00 -0.04 1.89 1.86 2ytjA12 ILE 14 HG12 0.06 0.06 -0.07 -0.04 1.49 1.50 2ytjA12 ILE 14 HG13 0.05 -0.13 -0.76 -0.04 1.21 0.33 2ytjA12 ILE 14 HG23 0.06 0.00 -0.29 -0.04 0.93 0.66 2ytjA12 ILE 14 HD13 0.02 0.02 -0.13 -0.04 0.88 0.75 2ytjA12 CYS 15 H 0.18 0.46 0.09 -0.55 8.50 8.68 2ytjA12 CYS 15 HA 0.03 0.13 0.59 -0.75 4.58 4.58 2ytjA12 CYS 15 HB2 0.15 0.07 0.08 -0.04 2.97 3.24 2ytjA12 CYS 15 HB3 0.21 -0.22 0.29 -0.04 2.97 3.20 2ytjA12 ALA 16 H 0.01 0.44 0.20 -0.55 8.40 8.51 2ytjA12 ALA 16 HA 0.02 0.09 0.20 -0.75 4.34 3.89 2ytjA12 ALA 16 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2ytjA12 GLU 17 H -0.08 -0.03 -0.37 -0.55 8.60 7.57 2ytjA12 GLU 17 HA -0.07 0.06 0.30 -0.75 4.29 3.83 2ytjA12 GLU 17 HB2 -0.52 -0.15 0.05 -0.04 2.09 1.43 2ytjA12 GLU 17 HB3 -0.60 0.09 -0.04 -0.04 1.99 1.40 2ytjA12 GLU 17 HG2 -0.17 -0.06 0.04 -0.04 2.34 2.11 2ytjA12 GLU 17 HG3 -0.43 0.02 0.03 -0.04 2.34 1.92 2ytjA12 CYS 18 H 0.02 -0.04 -0.12 -0.55 8.50 7.82 2ytjA12 CYS 18 HA 0.12 0.21 0.85 -0.75 4.58 5.01 2ytjA12 CYS 18 HB2 0.18 0.04 -0.06 -0.04 2.97 3.08 2ytjA12 CYS 18 HB3 0.35 0.01 -0.01 -0.04 2.97 3.28 2ytjA12 GLY 19 H 0.11 0.10 0.17 -0.55 8.43 8.26 2ytjA12 GLY 19 HA2 0.05 -0.01 0.11 -0.51 4.01 3.66 2ytjA12 GLY 19 HA3 0.05 0.24 0.91 -0.51 4.01 4.70 2ytjA12 LYS 20 H 0.12 -0.01 0.20 -0.55 8.42 8.18 2ytjA12 LYS 20 HA 0.00 0.29 0.85 -0.75 4.32 4.70 2ytjA12 LYS 20 HB2 0.15 -0.10 0.09 -0.04 1.87 1.97 2ytjA12 LYS 20 HB3 -0.09 0.03 -0.00 -0.04 1.79 1.69 2ytjA12 LYS 20 HG2 -0.10 0.05 0.02 -0.04 1.46 1.39 2ytjA12 LYS 20 HG3 0.05 0.04 -0.18 -0.04 1.46 1.33 2ytjA12 LYS 20 HD2 -0.12 -0.06 -0.03 -0.04 1.69 1.43 2ytjA12 LYS 20 HD3 -0.22 0.02 -0.03 -0.04 1.68 1.41 2ytjA12 LYS 20 HE2 0.04 0.04 -0.05 -0.04 2.99 2.98 2ytjA12 LYS 20 HE3 0.22 0.00 -0.06 -0.04 2.99 3.10 2ytjA12 ALA 21 H -0.14 0.23 0.15 -0.55 8.40 8.08 2ytjA12 ALA 21 HA 0.14 0.25 1.09 -0.75 4.34 5.07 2ytjA12 ALA 21 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 2ytjA12 PHE 22 H 0.35 0.57 0.17 -0.55 8.34 8.88 2ytjA12 PHE 22 HA 0.01 0.22 0.88 -0.75 4.62 4.97 2ytjA12 PHE 22 HB2 0.04 0.00 -0.21 -0.04 3.15 2.94 2ytjA12 PHE 22 HB3 -0.01 -0.13 -0.14 -0.04 3.06 2.74 2ytjA12 PHE 22 HD2 -0.03 -0.07 -0.41 -0.04 7.28 6.73 2ytjA12 PHE 22 HE2 -0.21 0.01 -0.07 -0.04 7.38 7.07 2ytjA12 PHE 22 HZ -0.96 0.02 -0.03 -0.04 7.32 6.31 2ytjA12 THR 23 H 0.19 0.06 0.09 -0.55 8.28 8.07 2ytjA12 THR 23 HA 0.18 0.25 0.91 -0.75 4.39 4.98 2ytjA12 THR 23 HB 0.08 -0.09 0.15 -0.04 4.32 4.42 2ytjA12 THR 23 HG23 0.07 0.01 -0.05 -0.04 1.22 1.22 2ytjA12 ILE 24 H 0.10 0.06 0.12 -0.55 8.25 7.98 2ytjA12 ILE 24 HA 0.03 0.24 0.81 -0.75 4.18 4.50 2ytjA12 ILE 24 HB 0.00 -0.16 0.20 -0.04 1.89 1.90 2ytjA12 ILE 24 HG12 0.04 0.11 -0.02 -0.04 1.49 1.58 2ytjA12 ILE 24 HG13 0.05 -0.07 0.06 -0.04 1.21 1.21 2ytjA12 ILE 24 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.89 2ytjA12 ILE 24 HD13 0.02 0.03 0.04 -0.04 0.88 0.93 2ytjA12 ARG 25 H -0.41 0.31 0.13 -0.55 8.46 7.93 2ytjA12 ARG 25 HA -1.22 0.09 0.23 -0.75 4.34 2.69 2ytjA12 ARG 25 HB2 -0.70 0.11 0.11 -0.04 1.90 1.38 2ytjA12 ARG 25 HB3 -0.25 -0.04 0.12 -0.04 1.80 1.58 2ytjA12 ARG 25 HG2 -0.17 -0.01 -0.21 -0.04 1.67 1.24 2ytjA12 ARG 25 HG3 -0.28 -0.02 -0.04 -0.04 1.67 1.29 2ytjA12 ARG 25 HD2 0.02 0.05 0.01 -0.04 3.22 3.25 2ytjA12 ARG 25 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.15 2ytjA12 SER 26 H -0.16 0.08 -0.38 -0.55 8.46 7.45 2ytjA12 SER 26 HA -0.11 0.10 0.45 -0.75 4.49 4.18 2ytjA12 SER 26 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.89 2ytjA12 SER 26 HB3 -0.04 0.07 -0.01 -0.04 3.93 3.90 2ytjA12 ASN 27 H -0.05 0.09 -0.06 -0.55 8.53 7.97 2ytjA12 ASN 27 HA 0.05 0.06 0.33 -0.75 4.76 4.44 2ytjA12 ASN 27 HB2 0.07 -0.05 0.19 -0.04 2.88 3.05 2ytjA12 ASN 27 HB3 0.18 -0.04 0.08 -0.04 2.79 2.97 2ytjA12 ASN 27 HD21 0.08 -0.09 0.09 -0.04 7.03 7.07 2ytjA12 ASN 27 HD22 0.07 0.08 0.05 -0.04 7.74 7.90 2ytjA12 LEU 28 H -0.22 0.29 -1.00 -0.55 8.37 6.90 2ytjA12 LEU 28 HA -1.58 0.09 0.60 -0.75 4.35 2.71 2ytjA12 LEU 28 HB2 -0.58 -0.08 -0.15 -0.04 1.64 0.78 2ytjA12 LEU 28 HB3 -0.37 0.32 0.05 -0.04 1.64 1.60 2ytjA12 LEU 28 HG -0.28 0.01 -0.33 -0.04 1.64 1.00 2ytjA12 LEU 28 HD13 -0.57 -0.04 -0.10 -0.04 0.93 0.18 2ytjA12 LEU 28 HD23 -0.08 0.00 -0.16 -0.04 0.89 0.61 2ytjA12 ILE 29 H -0.19 0.38 0.15 -0.55 8.25 8.05 2ytjA12 ILE 29 HA -0.11 0.02 0.42 -0.75 4.18 3.76 2ytjA12 ILE 29 HB -0.07 0.04 0.20 -0.04 1.89 2.01 2ytjA12 ILE 29 HG12 -0.14 0.19 0.17 -0.04 1.49 1.67 2ytjA12 ILE 29 HG13 -0.08 -0.03 0.01 -0.04 1.21 1.08 2ytjA12 ILE 29 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.77 2ytjA12 ILE 29 HD13 -0.10 -0.02 -0.01 -0.04 0.88 0.71 2ytjA12 LYS 30 H -0.05 0.45 -0.12 -0.55 8.42 8.15 2ytjA12 LYS 30 HA -0.01 0.06 0.33 -0.75 4.32 3.94 2ytjA12 LYS 30 HB2 0.01 -0.02 0.04 -0.04 1.87 1.85 2ytjA12 LYS 30 HB3 0.05 0.07 -0.09 -0.04 1.79 1.78 2ytjA12 LYS 30 HG2 0.02 0.03 0.12 -0.04 1.46 1.58 2ytjA12 LYS 30 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2ytjA12 LYS 30 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 2ytjA12 LYS 30 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 2ytjA12 LYS 30 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2ytjA12 LYS 30 HE3 0.08 0.03 -0.13 -0.04 2.99 2.93 2ytjA12 HIS 31 H -0.01 0.18 -1.02 -0.55 8.41 7.01 2ytjA12 HIS 31 HA 0.06 0.15 0.76 -0.75 4.63 4.84 2ytjA12 HIS 31 HB2 0.24 0.03 0.06 -0.04 3.26 3.54 2ytjA12 HIS 31 HB3 -0.36 0.14 0.23 -0.04 3.20 3.16 2ytjA12 HIS 31 HD2 -0.08 -0.04 -0.02 -0.04 6.97 6.79 2ytjA12 HIS 31 HE1 0.21 0.04 -0.06 -0.04 7.75 7.90 2ytjA12 GLN 32 H -0.02 0.68 0.22 -0.55 8.47 8.81 2ytjA12 GLN 32 HA -0.02 -0.04 0.34 -0.75 4.36 3.89 2ytjA12 GLN 32 HB2 -0.06 0.09 0.11 -0.04 2.15 2.25 2ytjA12 GLN 32 HB3 -0.06 -0.00 0.05 -0.04 2.02 1.97 2ytjA12 GLN 32 HG2 -0.03 -0.10 0.07 -0.04 2.40 2.30 2ytjA12 GLN 32 HG3 -0.08 0.13 0.03 -0.04 2.39 2.42 2ytjA12 GLN 32 HE21 -0.09 0.03 -0.07 -0.04 6.97 6.79 2ytjA12 GLN 32 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.56 2ytjA12 LYS 33 H -0.05 0.27 -0.93 -0.55 8.42 7.15 2ytjA12 LYS 33 HA -0.02 0.01 0.37 -0.75 4.32 3.92 2ytjA12 LYS 33 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 2ytjA12 LYS 33 HB3 -0.03 0.08 0.02 -0.04 1.79 1.82 2ytjA12 LYS 33 HG2 -0.03 0.15 -0.08 -0.04 1.46 1.46 2ytjA12 LYS 33 HG3 -0.04 -0.01 -0.17 -0.04 1.46 1.20 2ytjA12 LYS 33 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.54 2ytjA12 LYS 33 HD3 -0.00 0.01 0.12 -0.04 1.68 1.77 2ytjA12 LYS 33 HE2 0.00 -0.08 0.05 -0.04 2.99 2.91 2ytjA12 LYS 33 HE3 0.00 0.06 0.10 -0.04 2.99 3.11 2ytjA12 ILE 34 H -0.11 0.67 -0.05 -0.55 8.25 8.21 2ytjA12 ILE 34 HA -0.09 0.03 0.33 -0.75 4.18 3.70 2ytjA12 ILE 34 HB -0.18 -0.01 0.06 -0.04 1.89 1.71 2ytjA12 ILE 34 HG12 -0.43 0.17 -0.06 -0.04 1.49 1.14 2ytjA12 ILE 34 HG13 -0.75 0.05 -0.36 -0.04 1.21 0.11 2ytjA12 ILE 34 HG23 -0.10 -0.03 0.13 -0.04 0.93 0.89 2ytjA12 ILE 34 HD13 -0.28 -0.03 -0.07 -0.04 0.88 0.46 2ytjA12 HIS 35 H 0.01 0.34 -0.58 -0.55 8.41 7.64 2ytjA12 HIS 35 HA -0.05 0.08 0.50 -0.75 4.63 4.41 2ytjA12 HIS 35 HB2 -0.07 0.18 0.14 -0.04 3.26 3.48 2ytjA12 HIS 35 HB3 -0.03 -0.05 0.04 -0.04 3.20 3.11 2ytjA12 HIS 35 HD2 -0.01 0.05 -0.05 -0.04 6.97 6.92 2ytjA12 HIS 35 HE1 0.04 -0.06 -0.07 -0.04 7.75 7.61 2ytjA12 THR 36 H 0.03 0.32 0.02 -0.55 8.28 8.10 2ytjA12 THR 36 HA 0.02 0.06 0.55 -0.75 4.39 4.26 2ytjA12 THR 36 HB -0.01 0.03 0.15 -0.04 4.32 4.46 2ytjA12 THR 36 HG23 -0.00 0.05 0.10 -0.04 1.22 1.32 2ytjA12 LYS 37 H -0.02 0.47 -0.26 -0.55 8.42 8.05 2ytjA12 LYS 37 HA -0.01 0.13 0.53 -0.75 4.32 4.21 2ytjA12 LYS 37 HB2 -0.03 0.04 0.06 -0.04 1.87 1.89 2ytjA12 LYS 37 HB3 -0.02 -0.03 0.19 -0.04 1.79 1.89 2ytjA12 LYS 37 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.31 2ytjA12 LYS 37 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.30 2ytjA12 LYS 37 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2ytjA12 LYS 37 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.70 2ytjA12 LYS 37 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2ytjA12 LYS 37 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2ytjA12 GLN 38 H -0.01 0.31 -0.82 -0.55 8.47 7.41 2ytjA12 GLN 38 HA -0.02 0.15 0.84 -0.75 4.36 4.58 2ytjA12 GLN 38 HB2 -0.01 0.16 -0.01 -0.04 2.15 2.25 2ytjA12 GLN 38 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 2ytjA12 GLN 38 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.28 2ytjA12 GLN 38 HG3 -0.02 -0.00 0.03 -0.04 2.39 2.36 2ytjA12 GLN 38 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.84 2ytjA12 GLN 38 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 2ytjA12 LYS 39 H -0.00 0.17 0.10 -0.55 8.42 8.14 2ytjA12 LYS 39 HA -0.00 0.15 0.69 -0.75 4.32 4.41 2ytjA12 LYS 39 HB2 -0.00 -0.09 0.01 -0.04 1.87 1.76 2ytjA12 LYS 39 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 2ytjA12 LYS 39 HG2 -0.00 0.15 0.17 -0.04 1.46 1.73 2ytjA12 LYS 39 HG3 -0.00 -0.23 -0.07 -0.04 1.46 1.12 2ytjA12 LYS 39 HD2 0.00 0.36 -0.17 -0.04 1.69 1.84 2ytjA12 LYS 39 HD3 0.00 -0.11 -0.01 -0.04 1.68 1.52 2ytjA12 LYS 39 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 2ytjA12 LYS 39 HE3 0.01 0.12 0.08 -0.04 2.99 3.15 2ytjA12 PRO 40 HA -0.00 0.13 0.41 -0.51 4.44 4.47 2ytjA12 PRO 40 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 2ytjA12 PRO 40 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 2ytjA12 PRO 40 HG2 -0.00 -0.09 0.11 -0.04 2.03 2.02 2ytjA12 PRO 40 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2ytjA12 PRO 40 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2ytjA12 PRO 40 HD3 -0.00 0.26 0.23 -0.04 3.65 4.09 2ytjA12 SER 41 H -0.00 0.10 -0.07 -0.55 8.46 7.94 2ytjA12 SER 41 HA -0.00 0.27 0.79 -0.75 4.49 4.79 2ytjA12 SER 41 HB2 -0.00 -0.02 -0.12 -0.04 3.95 3.77 2ytjA12 SER 41 HB3 -0.00 -0.03 0.15 -0.04 3.93 4.00 2ytjA12 GLY 42 H -0.00 0.21 -0.29 -0.55 8.43 7.80 2ytjA12 GLY 42 HA2 -0.00 0.15 0.81 -0.51 4.01 4.46 2ytjA12 GLY 42 HA3 -0.00 -0.00 0.28 -0.51 4.01 3.77 2ytjA12 PRO 43 HA -0.00 0.09 0.37 -0.51 4.44 4.39 2ytjA12 PRO 43 HB2 -0.00 -0.06 0.07 -0.04 2.28 2.25 2ytjA12 PRO 43 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2ytjA12 PRO 43 HG2 -0.00 0.01 -0.17 -0.04 2.03 1.83 2ytjA12 PRO 43 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 2ytjA12 PRO 43 HD2 0.00 0.08 0.13 -0.04 3.68 3.85 2ytjA12 PRO 43 HD3 -0.00 0.14 0.15 -0.04 3.65 3.90 2ytjA12 SER 44 H -0.00 0.08 0.15 -0.55 8.46 8.13 2ytjA12 SER 44 HA -0.00 0.16 0.50 -0.75 4.49 4.39 2ytjA12 SER 44 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 2ytjA12 SER 44 HB3 -0.01 0.00 0.08 -0.04 3.93 3.97 2ytjA12 SER 45 H -0.00 0.13 0.04 -0.55 8.46 8.08 2ytjA12 SER 45 HA -0.00 0.11 0.39 -0.75 4.49 4.24 2ytjA12 SER 45 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 2ytjA12 SER 45 HB3 -0.01 0.16 -0.07 -0.04 3.93 3.97 2ytjA12 GLY 46 H -0.00 0.12 0.01 -0.55 8.43 8.01 2ytjA12 GLY 46 HA2 -0.00 0.09 0.15 -0.51 4.01 3.73 2ytjA12 GLY 46 HA3 -0.00 0.07 0.19 -0.51 4.01 3.75