============================================================================= 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 6.628 5.851 -5.886 -99.200 -91.000 PHE 22 1.000 3.787 3.232 3.155 -99.200 -91.000 HIS 31 0.900 0.507 -0.016 5.269 -99.200 -91.000 HIS 35 0.900 -4.360 -2.178 3.200 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytrA12 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2ytrA12 GLY 1 HA3 -0.00 -0.07 0.22 -0.51 4.01 3.65 2ytrA12 SER 2 H -0.00 0.20 0.14 -0.55 8.46 8.25 2ytrA12 SER 2 HA -0.00 0.15 0.69 -0.75 4.49 4.58 2ytrA12 SER 2 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.82 2ytrA12 SER 2 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.82 2ytrA12 SER 3 H -0.00 0.23 0.08 -0.55 8.46 8.23 2ytrA12 SER 3 HA -0.00 0.04 0.53 -0.75 4.49 4.31 2ytrA12 SER 3 HB2 -0.00 0.16 -0.05 -0.04 3.95 4.01 2ytrA12 SER 3 HB3 -0.00 -0.02 -0.05 -0.04 3.93 3.81 2ytrA12 GLY 4 H -0.01 0.25 0.16 -0.55 8.43 8.28 2ytrA12 GLY 4 HA2 -0.00 0.13 0.57 -0.51 4.01 4.20 2ytrA12 GLY 4 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 2ytrA12 SER 5 H -0.00 0.17 0.15 -0.55 8.46 8.23 2ytrA12 SER 5 HA -0.01 0.16 0.88 -0.75 4.49 4.77 2ytrA12 SER 5 HB2 -0.00 0.01 0.04 -0.04 3.95 3.95 2ytrA12 SER 5 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2ytrA12 SER 6 H -0.01 0.12 0.17 -0.55 8.46 8.19 2ytrA12 SER 6 HA -0.01 0.13 0.56 -0.75 4.49 4.41 2ytrA12 SER 6 HB2 -0.01 0.01 0.18 -0.04 3.95 4.08 2ytrA12 SER 6 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 2ytrA12 GLY 7 H -0.01 0.06 0.10 -0.55 8.43 8.04 2ytrA12 GLY 7 HA2 -0.00 0.01 0.23 -0.51 4.01 3.74 2ytrA12 GLY 7 HA3 -0.00 0.25 0.79 -0.51 4.01 4.54 2ytrA12 THR 8 H 0.00 0.22 0.09 -0.55 8.28 8.04 2ytrA12 THR 8 HA 0.00 0.17 0.91 -0.75 4.39 4.72 2ytrA12 THR 8 HB 0.00 0.02 -0.08 -0.04 4.32 4.21 2ytrA12 THR 8 HG23 0.00 -0.01 0.08 -0.04 1.22 1.26 2ytrA12 GLY 9 H 0.01 0.29 0.11 -0.55 8.43 8.29 2ytrA12 GLY 9 HA2 0.02 0.12 0.55 -0.51 4.01 4.18 2ytrA12 GLY 9 HA3 0.02 0.07 0.25 -0.51 4.01 3.84 2ytrA12 GLU 10 H 0.03 0.15 0.13 -0.55 8.60 8.36 2ytrA12 GLU 10 HA 0.05 0.04 0.52 -0.75 4.29 4.14 2ytrA12 GLU 10 HB2 0.08 0.02 0.20 -0.04 2.09 2.35 2ytrA12 GLU 10 HB3 0.08 0.01 0.08 -0.04 1.99 2.12 2ytrA12 GLU 10 HG2 0.03 -0.06 0.12 -0.04 2.34 2.38 2ytrA12 GLU 10 HG3 0.05 0.03 0.08 -0.04 2.34 2.45 2ytrA12 LYS 11 H 0.06 0.17 0.17 -0.55 8.42 8.27 2ytrA12 LYS 11 HA 0.15 0.22 0.82 -0.75 4.32 4.75 2ytrA12 LYS 11 HB2 0.06 -0.12 0.18 -0.04 1.87 1.95 2ytrA12 LYS 11 HB3 0.06 0.17 -0.06 -0.04 1.79 1.91 2ytrA12 LYS 11 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 2ytrA12 LYS 11 HG3 0.03 0.19 0.12 -0.04 1.46 1.76 2ytrA12 LYS 11 HD2 0.03 -0.05 -0.11 -0.04 1.69 1.52 2ytrA12 LYS 11 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2ytrA12 LYS 11 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 2ytrA12 LYS 11 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2ytrA12 PRO 12 HA -0.01 0.13 0.42 -0.51 4.44 4.47 2ytrA12 PRO 12 HB2 -0.24 0.06 -0.02 -0.04 2.28 2.04 2ytrA12 PRO 12 HB3 -0.05 0.04 0.08 -0.04 2.02 2.04 2ytrA12 PRO 12 HG2 -0.05 0.04 -0.08 -0.04 2.03 1.90 2ytrA12 PRO 12 HG3 0.04 0.05 -0.02 -0.04 2.03 2.06 2ytrA12 PRO 12 HD2 0.26 0.32 -0.54 -0.04 3.68 3.68 2ytrA12 PRO 12 HD3 0.09 -0.04 -0.11 -0.04 3.65 3.55 2ytrA12 TYR 13 H 0.35 0.11 -0.52 -0.55 8.29 7.67 2ytrA12 TYR 13 HA 0.03 0.20 0.57 -0.75 4.56 4.60 2ytrA12 TYR 13 HB2 0.05 -0.02 -0.13 -0.04 3.06 2.91 2ytrA12 TYR 13 HB3 -0.00 -0.02 0.06 -0.04 2.98 2.99 2ytrA12 TYR 13 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 2ytrA12 TYR 13 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 2ytrA12 LYS 14 H 0.10 0.22 -0.86 -0.55 8.42 7.32 2ytrA12 LYS 14 HA 0.32 0.15 0.54 -0.75 4.32 4.58 2ytrA12 LYS 14 HB2 0.07 -0.04 -0.32 -0.04 1.87 1.53 2ytrA12 LYS 14 HB3 0.08 0.17 -0.01 -0.04 1.79 1.98 2ytrA12 LYS 14 HG2 0.03 0.03 -0.12 -0.04 1.46 1.35 2ytrA12 LYS 14 HG3 0.04 -0.01 -0.15 -0.04 1.46 1.30 2ytrA12 LYS 14 HD2 0.03 -0.04 -0.52 -0.04 1.69 1.12 2ytrA12 LYS 14 HD3 0.07 -0.05 -0.89 -0.04 1.68 0.77 2ytrA12 LYS 14 HE2 0.02 -0.03 -0.22 -0.04 2.99 2.72 2ytrA12 LYS 14 HE3 0.02 -0.00 -0.15 -0.04 2.99 2.82 2ytrA12 CYS 15 H 0.25 0.42 0.17 -0.55 8.50 8.79 2ytrA12 CYS 15 HA 0.15 0.14 0.61 -0.75 4.58 4.73 2ytrA12 CYS 15 HB2 0.37 0.20 0.25 -0.04 2.97 3.75 2ytrA12 CYS 15 HB3 0.22 -0.49 0.35 -0.04 2.97 3.01 2ytrA12 ASN 16 H 0.05 0.28 0.20 -0.55 8.53 8.51 2ytrA12 ASN 16 HA 0.02 0.12 0.27 -0.75 4.76 4.41 2ytrA12 ASN 16 HB2 -0.00 -0.04 0.11 -0.04 2.88 2.91 2ytrA12 ASN 16 HB3 -0.01 0.05 0.00 -0.04 2.79 2.79 2ytrA12 ASN 16 HD21 0.01 0.04 0.07 -0.04 7.03 7.12 2ytrA12 ASN 16 HD22 -0.01 0.02 0.00 -0.04 7.74 7.71 2ytrA12 GLU 17 H -0.01 -0.11 -0.46 -0.55 8.60 7.47 2ytrA12 GLU 17 HA -0.10 0.16 0.47 -0.75 4.29 4.07 2ytrA12 GLU 17 HB2 -0.50 -0.17 0.11 -0.04 2.09 1.48 2ytrA12 GLU 17 HB3 -0.63 0.10 0.00 -0.04 1.99 1.42 2ytrA12 GLU 17 HG2 -0.19 0.05 -0.02 -0.04 2.34 2.13 2ytrA12 GLU 17 HG3 -0.21 -0.09 0.04 -0.04 2.34 2.04 2ytrA12 CYS 18 H 0.16 -0.12 -0.02 -0.55 8.50 7.97 2ytrA12 CYS 18 HA 0.10 0.25 0.79 -0.75 4.58 4.96 2ytrA12 CYS 18 HB2 0.15 0.05 -0.03 -0.04 2.97 3.10 2ytrA12 CYS 18 HB3 0.33 0.04 0.00 -0.04 2.97 3.29 2ytrA12 GLY 19 H 0.12 -0.19 0.18 -0.55 8.43 7.99 2ytrA12 GLY 19 HA2 0.04 0.14 0.21 -0.51 4.01 3.88 2ytrA12 GLY 19 HA3 0.02 0.23 0.89 -0.51 4.01 4.64 2ytrA12 LYS 20 H 0.04 -0.08 0.22 -0.55 8.42 8.05 2ytrA12 LYS 20 HA -0.22 0.19 0.69 -0.75 4.32 4.23 2ytrA12 LYS 20 HB2 -0.28 -0.01 0.08 -0.04 1.87 1.62 2ytrA12 LYS 20 HB3 -0.52 -0.06 0.13 -0.04 1.79 1.30 2ytrA12 LYS 20 HG2 -0.37 0.05 -0.00 -0.04 1.46 1.10 2ytrA12 LYS 20 HG3 -0.58 0.01 -0.04 -0.04 1.46 0.80 2ytrA12 LYS 20 HD2 -2.73 -0.14 -0.57 -0.04 1.69 -1.79 2ytrA12 LYS 20 HD3 -0.74 0.12 -0.21 -0.04 1.68 0.82 2ytrA12 LYS 20 HE2 -0.49 -0.02 -0.10 -0.04 2.99 2.35 2ytrA12 LYS 20 HE3 -0.91 -0.07 -0.18 -0.04 2.99 1.80 2ytrA12 ALA 21 H -0.24 0.23 0.17 -0.55 8.40 8.01 2ytrA12 ALA 21 HA -0.02 0.04 0.64 -0.75 4.34 4.25 2ytrA12 ALA 21 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 2ytrA12 PHE 22 H 0.26 0.15 0.05 -0.55 8.34 8.25 2ytrA12 PHE 22 HA -0.02 0.24 0.79 -0.75 4.62 4.87 2ytrA12 PHE 22 HB2 0.01 0.09 -0.01 -0.04 3.15 3.20 2ytrA12 PHE 22 HB3 -0.01 -0.22 0.13 -0.04 3.06 2.92 2ytrA12 PHE 22 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.16 2ytrA12 PHE 22 HE2 -0.08 -0.04 0.02 -0.04 7.38 7.24 2ytrA12 PHE 22 HZ -0.92 -0.04 0.03 -0.04 7.32 6.34 2ytrA12 SER 23 H 0.18 0.06 0.16 -0.55 8.46 8.30 2ytrA12 SER 23 HA 0.05 0.30 0.84 -0.75 4.49 4.93 2ytrA12 SER 23 HB2 0.02 0.03 0.08 -0.04 3.95 4.03 2ytrA12 SER 23 HB3 0.03 0.06 -0.04 -0.04 3.93 3.94 2ytrA12 GLN 24 H 0.07 0.03 0.14 -0.55 8.47 8.16 2ytrA12 GLN 24 HA -0.21 0.24 0.61 -0.75 4.36 4.25 2ytrA12 GLN 24 HB2 -0.06 0.21 -0.17 -0.04 2.15 2.09 2ytrA12 GLN 24 HB3 -0.05 -0.14 -0.00 -0.04 2.02 1.79 2ytrA12 GLN 24 HG2 -0.13 -0.32 0.12 -0.04 2.40 2.03 2ytrA12 GLN 24 HG3 -0.15 0.13 0.17 -0.04 2.39 2.51 2ytrA12 GLN 24 HE21 -0.07 -0.11 0.06 -0.04 6.97 6.81 2ytrA12 GLN 24 HE22 -0.04 0.10 0.02 -0.04 7.69 7.73 2ytrA12 THR 25 H -0.31 0.25 0.15 -0.55 8.28 7.82 2ytrA12 THR 25 HA -0.12 0.15 0.43 -0.75 4.39 4.10 2ytrA12 THR 25 HB -0.11 -0.01 0.10 -0.04 4.32 4.26 2ytrA12 THR 25 HG23 0.03 0.02 -0.00 -0.04 1.22 1.23 2ytrA12 SER 26 H -0.10 0.09 -0.10 -0.55 8.46 7.81 2ytrA12 SER 26 HA -0.06 0.10 0.36 -0.75 4.49 4.14 2ytrA12 SER 26 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.86 2ytrA12 SER 26 HB3 -0.03 0.09 -0.01 -0.04 3.93 3.94 2ytrA12 LYS 27 H -0.06 0.03 -0.28 -0.55 8.42 7.56 2ytrA12 LYS 27 HA 0.00 0.09 0.33 -0.75 4.32 3.99 2ytrA12 LYS 27 HB2 0.09 -0.02 0.16 -0.04 1.87 2.05 2ytrA12 LYS 27 HB3 0.28 0.08 0.01 -0.04 1.79 2.12 2ytrA12 LYS 27 HG2 0.02 -0.06 0.03 -0.04 1.46 1.40 2ytrA12 LYS 27 HG3 0.07 -0.07 0.05 -0.04 1.46 1.47 2ytrA12 LYS 27 HD2 0.08 0.04 0.01 -0.04 1.69 1.78 2ytrA12 LYS 27 HD3 0.04 0.04 -0.01 -0.04 1.68 1.70 2ytrA12 LYS 27 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 2ytrA12 LYS 27 HE3 0.15 0.00 0.00 -0.04 2.99 3.10 2ytrA12 LEU 28 H -0.38 0.35 -0.19 -0.55 8.37 7.61 2ytrA12 LEU 28 HA -2.93 0.01 0.37 -0.75 4.35 1.04 2ytrA12 LEU 28 HB2 -0.61 0.12 0.15 -0.04 1.64 1.25 2ytrA12 LEU 28 HB3 -0.30 0.09 0.25 -0.04 1.64 1.64 2ytrA12 LEU 28 HG -0.18 -0.04 -0.37 -0.04 1.64 1.00 2ytrA12 LEU 28 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.69 2ytrA12 LEU 28 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2ytrA12 ALA 29 H -0.20 0.57 -0.05 -0.55 8.40 8.17 2ytrA12 ALA 29 HA -0.05 -0.01 0.40 -0.75 4.34 3.93 2ytrA12 ALA 29 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 2ytrA12 ARG 30 H -0.06 0.57 0.01 -0.55 8.46 8.42 2ytrA12 ARG 30 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 2ytrA12 ARG 30 HB2 -0.01 0.02 0.11 -0.04 1.90 1.99 2ytrA12 ARG 30 HB3 0.04 0.10 0.02 -0.04 1.80 1.91 2ytrA12 ARG 30 HG2 0.03 0.01 -0.00 -0.04 1.67 1.67 2ytrA12 ARG 30 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 2ytrA12 ARG 30 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2ytrA12 ARG 30 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 2ytrA12 HIS 31 H 0.03 0.28 -0.98 -0.55 8.41 7.19 2ytrA12 HIS 31 HA 0.05 0.10 0.73 -0.75 4.63 4.75 2ytrA12 HIS 31 HB2 0.30 -0.04 0.05 -0.04 3.26 3.54 2ytrA12 HIS 31 HB3 0.06 0.22 0.23 -0.04 3.20 3.67 2ytrA12 HIS 31 HD2 0.22 0.01 -0.00 -0.04 6.97 7.16 2ytrA12 HIS 31 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 2ytrA12 GLN 32 H 0.14 0.70 0.34 -0.55 8.47 9.10 2ytrA12 GLN 32 HA 0.15 -0.05 0.39 -0.75 4.36 4.10 2ytrA12 GLN 32 HB2 0.04 0.09 0.15 -0.04 2.15 2.39 2ytrA12 GLN 32 HB3 0.11 -0.05 0.10 -0.04 2.02 2.15 2ytrA12 GLN 32 HG2 0.28 -0.12 0.09 -0.04 2.40 2.61 2ytrA12 GLN 32 HG3 0.11 0.26 0.03 -0.04 2.39 2.75 2ytrA12 GLN 32 HE21 0.03 0.03 -0.01 -0.04 6.97 6.98 2ytrA12 GLN 32 HE22 0.09 -0.13 0.03 -0.04 7.69 7.63 2ytrA12 ARG 33 H -0.05 0.36 -1.12 -0.55 8.46 7.10 2ytrA12 ARG 33 HA -0.02 -0.01 0.33 -0.75 4.34 3.89 2ytrA12 ARG 33 HB2 -0.05 0.12 -0.03 -0.04 1.90 1.89 2ytrA12 ARG 33 HB3 -0.03 -0.06 0.08 -0.04 1.80 1.75 2ytrA12 ARG 33 HG2 -0.02 0.17 -0.25 -0.04 1.67 1.53 2ytrA12 ARG 33 HG3 -0.01 -0.06 -0.03 -0.04 1.67 1.52 2ytrA12 ARG 33 HD2 -0.01 -0.10 -0.16 -0.04 3.22 2.90 2ytrA12 ARG 33 HD3 -0.01 -0.08 -0.34 -0.04 3.22 2.75 2ytrA12 ILE 34 H -0.26 0.66 -0.47 -0.55 8.25 7.64 2ytrA12 ILE 34 HA -0.12 0.09 0.73 -0.75 4.18 4.12 2ytrA12 ILE 34 HB -0.18 -0.04 0.14 -0.04 1.89 1.77 2ytrA12 ILE 34 HG12 -0.41 -0.03 -0.13 -0.04 1.49 0.89 2ytrA12 ILE 34 HG13 -0.43 -0.05 -0.04 -0.04 1.21 0.65 2ytrA12 ILE 34 HG23 -0.26 -0.03 0.07 -0.04 0.93 0.66 2ytrA12 ILE 34 HD13 -1.11 0.04 -0.29 -0.04 0.88 -0.51 2ytrA12 HIS 35 H -0.07 0.67 -0.13 -0.55 8.41 8.33 2ytrA12 HIS 35 HA -0.03 0.17 0.79 -0.75 4.63 4.81 2ytrA12 HIS 35 HB2 -0.02 0.20 0.19 -0.04 3.26 3.59 2ytrA12 HIS 35 HB3 0.00 -0.02 0.09 -0.04 3.20 3.24 2ytrA12 HIS 35 HD2 0.07 -0.04 0.07 -0.04 6.97 7.02 2ytrA12 HIS 35 HE1 0.07 0.05 -0.10 -0.04 7.75 7.73 2ytrA12 THR 36 H 0.01 0.09 -0.18 -0.55 8.28 7.65 2ytrA12 THR 36 HA 0.03 0.14 0.73 -0.75 4.39 4.53 2ytrA12 THR 36 HB 0.02 -0.06 0.03 -0.04 4.32 4.27 2ytrA12 THR 36 HG23 -0.00 0.03 0.01 -0.04 1.22 1.21 2ytrA12 GLY 37 H -0.01 0.05 -0.14 -0.55 8.43 7.78 2ytrA12 GLY 37 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 2ytrA12 GLY 37 HA3 -0.00 0.23 0.75 -0.51 4.01 4.48 2ytrA12 GLU 38 H -0.01 0.05 0.18 -0.55 8.60 8.27 2ytrA12 GLU 38 HA -0.01 0.24 0.95 -0.75 4.29 4.71 2ytrA12 GLU 38 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.10 2ytrA12 GLU 38 HB3 -0.01 0.00 0.06 -0.04 1.99 2.00 2ytrA12 GLU 38 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.27 2ytrA12 GLU 38 HG3 -0.03 -0.05 -0.13 -0.04 2.34 2.09 2ytrA12 LYS 39 H -0.01 0.03 0.19 -0.55 8.42 8.08 2ytrA12 LYS 39 HA -0.00 0.15 0.49 -0.75 4.32 4.21 2ytrA12 LYS 39 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 2ytrA12 LYS 39 HB3 -0.01 0.09 -0.25 -0.04 1.79 1.59 2ytrA12 LYS 39 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.29 2ytrA12 LYS 39 HG3 -0.01 -0.12 -0.07 -0.04 1.46 1.22 2ytrA12 LYS 39 HD2 -0.01 -0.09 -0.30 -0.04 1.69 1.26 2ytrA12 LYS 39 HD3 -0.00 0.11 -0.97 -0.04 1.68 0.77 2ytrA12 LYS 39 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 2ytrA12 LYS 39 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.81 2ytrA12 PRO 40 HA -0.00 0.04 0.50 -0.51 4.44 4.46 2ytrA12 PRO 40 HB2 -0.00 0.05 0.05 -0.04 2.28 2.34 2ytrA12 PRO 40 HB3 -0.00 0.02 0.10 -0.04 2.02 2.11 2ytrA12 PRO 40 HG2 -0.00 0.03 0.16 -0.04 2.03 2.17 2ytrA12 PRO 40 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2ytrA12 PRO 40 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 2ytrA12 PRO 40 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 2ytrA12 SER 41 H -0.00 0.15 0.28 -0.55 8.46 8.33 2ytrA12 SER 41 HA -0.00 0.20 0.90 -0.75 4.49 4.83 2ytrA12 SER 41 HB2 -0.00 -0.04 0.15 -0.04 3.95 4.01 2ytrA12 SER 41 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.87 2ytrA12 GLY 42 H -0.00 0.18 0.17 -0.55 8.43 8.23 2ytrA12 GLY 42 HA2 0.00 0.21 0.84 -0.51 4.01 4.55 2ytrA12 GLY 42 HA3 0.00 0.05 0.24 -0.51 4.01 3.79 2ytrA12 PRO 43 HA 0.00 -0.03 0.47 -0.51 4.44 4.38 2ytrA12 PRO 43 HB2 0.00 0.12 -0.02 -0.04 2.28 2.34 2ytrA12 PRO 43 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2ytrA12 PRO 43 HG2 0.00 0.05 0.14 -0.04 2.03 2.18 2ytrA12 PRO 43 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2ytrA12 PRO 43 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 2ytrA12 PRO 43 HD3 0.00 0.14 0.18 -0.04 3.65 3.94 2ytrA12 SER 44 H 0.00 0.05 0.23 -0.55 8.46 8.20 2ytrA12 SER 44 HA 0.00 0.19 0.72 -0.75 4.49 4.65 2ytrA12 SER 44 HB2 0.00 0.07 0.09 -0.04 3.95 4.07 2ytrA12 SER 44 HB3 0.00 -0.11 0.18 -0.04 3.93 3.96 2ytrA12 SER 45 H 0.00 0.01 0.13 -0.55 8.46 8.06 2ytrA12 SER 45 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 2ytrA12 SER 45 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2ytrA12 SER 45 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2ytrA12 GLY 46 H 0.00 0.09 0.11 -0.55 8.43 8.08 2ytrA12 GLY 46 HA2 0.00 -0.00 0.19 -0.51 4.01 3.69 2ytrA12 GLY 46 HA3 0.00 0.21 0.60 -0.51 4.01 4.31