============================================================================= 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 6.101 5.536 -5.909 -99.200 -91.000 PHE 22 1.000 3.491 3.319 3.087 -99.200 -91.000 HIS 31 0.900 0.422 -0.054 5.417 -99.200 -91.000 HIS 35 0.900 -4.386 -2.314 3.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytrA5 GLY 1 HA2 0.01 -0.08 0.21 -0.51 4.01 3.63 2ytrA5 GLY 1 HA3 0.01 0.11 0.15 -0.51 4.01 3.77 2ytrA5 SER 2 H 0.01 0.13 0.06 -0.55 8.46 8.11 2ytrA5 SER 2 HA 0.03 0.02 0.68 -0.75 4.49 4.46 2ytrA5 SER 2 HB2 0.02 -0.01 0.03 -0.04 3.95 3.96 2ytrA5 SER 2 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 2ytrA5 SER 3 H 0.04 0.09 0.15 -0.55 8.46 8.20 2ytrA5 SER 3 HA 0.01 -0.01 0.31 -0.75 4.49 4.05 2ytrA5 SER 3 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2ytrA5 SER 3 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.82 2ytrA5 GLY 4 H 0.01 0.10 -0.57 -0.55 8.43 7.42 2ytrA5 GLY 4 HA2 -0.00 0.03 0.42 -0.51 4.01 3.94 2ytrA5 GLY 4 HA3 0.00 0.09 0.17 -0.51 4.01 3.76 2ytrA5 SER 5 H -0.01 0.11 0.01 -0.55 8.46 8.02 2ytrA5 SER 5 HA 0.00 0.06 0.40 -0.75 4.49 4.19 2ytrA5 SER 5 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.94 2ytrA5 SER 5 HB3 -0.00 0.11 -0.11 -0.04 3.93 3.89 2ytrA5 SER 6 H 0.00 0.18 0.07 -0.55 8.46 8.17 2ytrA5 SER 6 HA 0.00 0.12 0.84 -0.75 4.49 4.69 2ytrA5 SER 6 HB2 0.00 0.05 0.03 -0.04 3.95 4.00 2ytrA5 SER 6 HB3 0.00 0.04 0.21 -0.04 3.93 4.14 2ytrA5 GLY 7 H -0.00 0.20 -0.03 -0.55 8.43 8.05 2ytrA5 GLY 7 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 2ytrA5 GLY 7 HA3 0.00 -0.06 0.37 -0.51 4.01 3.81 2ytrA5 THR 8 H 0.00 0.00 0.23 -0.55 8.28 7.97 2ytrA5 THR 8 HA 0.01 0.06 0.48 -0.75 4.39 4.18 2ytrA5 THR 8 HB 0.01 -0.05 0.12 -0.04 4.32 4.36 2ytrA5 THR 8 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 2ytrA5 GLY 9 H 0.01 0.12 0.18 -0.55 8.43 8.20 2ytrA5 GLY 9 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 2ytrA5 GLY 9 HA3 0.02 0.22 0.60 -0.51 4.01 4.34 2ytrA5 GLU 10 H 0.04 0.19 0.16 -0.55 8.60 8.44 2ytrA5 GLU 10 HA 0.05 0.13 0.95 -0.75 4.29 4.66 2ytrA5 GLU 10 HB2 0.08 0.02 0.23 -0.04 2.09 2.39 2ytrA5 GLU 10 HB3 0.08 -0.00 0.10 -0.04 1.99 2.12 2ytrA5 GLU 10 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 2ytrA5 GLU 10 HG3 0.03 -0.11 -0.06 -0.04 2.34 2.16 2ytrA5 LYS 11 H 0.06 0.17 0.04 -0.55 8.42 8.13 2ytrA5 LYS 11 HA 0.15 0.29 0.93 -0.75 4.32 4.93 2ytrA5 LYS 11 HB2 0.06 -0.08 0.01 -0.04 1.87 1.82 2ytrA5 LYS 11 HB3 0.06 -0.01 -0.19 -0.04 1.79 1.61 2ytrA5 LYS 11 HG2 0.02 0.00 -0.20 -0.04 1.46 1.24 2ytrA5 LYS 11 HG3 0.04 -0.02 -0.18 -0.04 1.46 1.26 2ytrA5 LYS 11 HD2 0.03 -0.02 -0.18 -0.04 1.69 1.47 2ytrA5 LYS 11 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.53 2ytrA5 LYS 11 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 2ytrA5 LYS 11 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.85 2ytrA5 PRO 12 HA 0.01 0.11 0.40 -0.51 4.44 4.44 2ytrA5 PRO 12 HB2 -0.17 0.03 -0.01 -0.04 2.28 2.10 2ytrA5 PRO 12 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 2ytrA5 PRO 12 HG2 -0.03 0.03 -0.05 -0.04 2.03 1.94 2ytrA5 PRO 12 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 2ytrA5 PRO 12 HD2 0.26 0.32 -0.43 -0.04 3.68 3.79 2ytrA5 PRO 12 HD3 0.09 -0.04 -0.04 -0.04 3.65 3.62 2ytrA5 TYR 13 H 0.38 0.14 -0.49 -0.55 8.29 7.77 2ytrA5 TYR 13 HA 0.04 0.11 0.53 -0.75 4.56 4.49 2ytrA5 TYR 13 HB2 0.07 0.02 -0.04 -0.04 3.06 3.07 2ytrA5 TYR 13 HB3 0.02 -0.01 0.01 -0.04 2.98 2.95 2ytrA5 TYR 13 HD2 0.02 0.03 -0.04 -0.04 7.15 7.12 2ytrA5 TYR 13 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 2ytrA5 LYS 14 H 0.08 0.40 0.17 -0.55 8.42 8.52 2ytrA5 LYS 14 HA 0.30 0.33 0.90 -0.75 4.32 5.10 2ytrA5 LYS 14 HB2 0.05 -0.06 -0.42 -0.04 1.87 1.40 2ytrA5 LYS 14 HB3 0.06 0.08 -0.18 -0.04 1.79 1.71 2ytrA5 LYS 14 HG2 0.02 0.05 -0.11 -0.04 1.46 1.38 2ytrA5 LYS 14 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2ytrA5 LYS 14 HD2 0.03 -0.04 -0.37 -0.04 1.69 1.27 2ytrA5 LYS 14 HD3 0.07 -0.11 -0.95 -0.04 1.68 0.65 2ytrA5 LYS 14 HE2 0.01 -0.02 -0.27 -0.04 2.99 2.68 2ytrA5 LYS 14 HE3 0.01 0.02 -0.15 -0.04 2.99 2.83 2ytrA5 CYS 15 H 0.31 0.50 0.19 -0.55 8.50 8.95 2ytrA5 CYS 15 HA 0.15 0.14 0.58 -0.75 4.58 4.69 2ytrA5 CYS 15 HB2 0.40 0.18 0.21 -0.04 2.97 3.71 2ytrA5 CYS 15 HB3 0.25 -0.31 0.36 -0.04 2.97 3.22 2ytrA5 ASN 16 H 0.06 0.40 0.25 -0.55 8.53 8.69 2ytrA5 ASN 16 HA 0.02 0.08 0.19 -0.75 4.76 4.30 2ytrA5 ASN 16 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2ytrA5 ASN 16 HB3 -0.00 0.05 0.03 -0.04 2.79 2.82 2ytrA5 ASN 16 HD21 0.00 0.01 0.01 -0.04 7.03 7.02 2ytrA5 ASN 16 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2ytrA5 GLU 17 H -0.01 -0.07 -0.55 -0.55 8.60 7.43 2ytrA5 GLU 17 HA -0.12 0.08 0.35 -0.75 4.29 3.84 2ytrA5 GLU 17 HB2 -0.46 -0.13 0.08 -0.04 2.09 1.54 2ytrA5 GLU 17 HB3 -0.80 0.08 0.02 -0.04 1.99 1.26 2ytrA5 GLU 17 HG2 -0.15 0.01 0.03 -0.04 2.34 2.19 2ytrA5 GLU 17 HG3 -0.10 -0.09 0.04 -0.04 2.34 2.15 2ytrA5 CYS 18 H 0.14 -0.04 -0.03 -0.55 8.50 8.03 2ytrA5 CYS 18 HA 0.09 0.23 0.87 -0.75 4.58 5.02 2ytrA5 CYS 18 HB2 0.16 0.04 -0.03 -0.04 2.97 3.10 2ytrA5 CYS 18 HB3 0.37 0.01 -0.02 -0.04 2.97 3.30 2ytrA5 GLY 19 H 0.11 0.06 0.21 -0.55 8.43 8.27 2ytrA5 GLY 19 HA2 0.03 -0.02 0.04 -0.51 4.01 3.56 2ytrA5 GLY 19 HA3 0.02 0.25 0.88 -0.51 4.01 4.64 2ytrA5 LYS 20 H 0.05 -0.02 0.19 -0.55 8.42 8.08 2ytrA5 LYS 20 HA -0.22 0.23 0.86 -0.75 4.32 4.45 2ytrA5 LYS 20 HB2 -0.25 0.01 0.03 -0.04 1.87 1.62 2ytrA5 LYS 20 HB3 -0.49 -0.07 0.14 -0.04 1.79 1.33 2ytrA5 LYS 20 HG2 -0.36 0.05 -0.00 -0.04 1.46 1.11 2ytrA5 LYS 20 HG3 -0.53 0.01 -0.05 -0.04 1.46 0.85 2ytrA5 LYS 20 HD2 -2.65 -0.13 -0.60 -0.04 1.69 -1.73 2ytrA5 LYS 20 HD3 -0.71 0.13 -0.23 -0.04 1.68 0.82 2ytrA5 LYS 20 HE2 -0.53 -0.01 -0.09 -0.04 2.99 2.31 2ytrA5 LYS 20 HE3 -0.85 -0.07 -0.16 -0.04 2.99 1.87 2ytrA5 ALA 21 H -0.23 0.23 0.11 -0.55 8.40 7.96 2ytrA5 ALA 21 HA -0.00 0.07 0.54 -0.75 4.34 4.20 2ytrA5 ALA 21 HB3 -0.05 0.04 0.03 -0.04 1.41 1.39 2ytrA5 PHE 22 H 0.30 0.38 0.14 -0.55 8.34 8.61 2ytrA5 PHE 22 HA -0.01 0.15 0.84 -0.75 4.62 4.85 2ytrA5 PHE 22 HB2 0.02 0.11 0.01 -0.04 3.15 3.25 2ytrA5 PHE 22 HB3 -0.01 -0.17 0.08 -0.04 3.06 2.92 2ytrA5 PHE 22 HD2 -0.00 0.11 0.02 -0.04 7.28 7.37 2ytrA5 PHE 22 HE2 -0.08 -0.09 0.06 -0.04 7.38 7.23 2ytrA5 PHE 22 HZ -0.91 -0.04 0.03 -0.04 7.32 6.37 2ytrA5 SER 23 H 0.14 0.08 0.15 -0.55 8.46 8.29 2ytrA5 SER 23 HA 0.06 0.16 0.53 -0.75 4.49 4.49 2ytrA5 SER 23 HB2 0.04 -0.02 0.09 -0.04 3.95 4.02 2ytrA5 SER 23 HB3 0.04 -0.01 0.08 -0.04 3.93 3.99 2ytrA5 GLN 24 H 0.06 0.02 0.10 -0.55 8.47 8.11 2ytrA5 GLN 24 HA -0.12 0.31 0.94 -0.75 4.36 4.73 2ytrA5 GLN 24 HB2 -0.03 0.17 -0.06 -0.04 2.15 2.18 2ytrA5 GLN 24 HB3 -0.04 -0.12 0.05 -0.04 2.02 1.88 2ytrA5 GLN 24 HG2 -0.07 0.03 0.03 -0.04 2.40 2.35 2ytrA5 GLN 24 HG3 -0.15 -0.23 0.13 -0.04 2.39 2.10 2ytrA5 GLN 24 HE21 -0.06 -0.03 0.04 -0.04 6.97 6.88 2ytrA5 GLN 24 HE22 -0.05 0.06 0.05 -0.04 7.69 7.70 2ytrA5 THR 25 H -0.37 0.25 0.14 -0.55 8.28 7.75 2ytrA5 THR 25 HA -0.25 0.11 0.36 -0.75 4.39 3.85 2ytrA5 THR 25 HB -0.21 -0.03 0.13 -0.04 4.32 4.16 2ytrA5 THR 25 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 2ytrA5 SER 26 H -0.12 0.11 -0.14 -0.55 8.46 7.76 2ytrA5 SER 26 HA -0.08 0.07 0.34 -0.75 4.49 4.07 2ytrA5 SER 26 HB2 -0.06 0.04 0.09 -0.04 3.95 3.98 2ytrA5 SER 26 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.83 2ytrA5 LYS 27 H -0.06 0.07 -0.32 -0.55 8.42 7.56 2ytrA5 LYS 27 HA -0.00 0.05 0.35 -0.75 4.32 3.96 2ytrA5 LYS 27 HB2 0.09 0.15 0.20 -0.04 1.87 2.28 2ytrA5 LYS 27 HB3 0.30 0.03 0.04 -0.04 1.79 2.11 2ytrA5 LYS 27 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 2ytrA5 LYS 27 HG3 0.08 -0.06 0.13 -0.04 1.46 1.57 2ytrA5 LYS 27 HD2 0.12 -0.01 0.09 -0.04 1.69 1.84 2ytrA5 LYS 27 HD3 0.06 0.04 0.04 -0.04 1.68 1.78 2ytrA5 LYS 27 HE2 0.04 0.12 0.04 -0.04 2.99 3.15 2ytrA5 LYS 27 HE3 0.04 -0.11 0.11 -0.04 2.99 2.99 2ytrA5 LEU 28 H -0.35 0.36 -0.14 -0.55 8.37 7.70 2ytrA5 LEU 28 HA -3.04 0.01 0.37 -0.75 4.35 0.94 2ytrA5 LEU 28 HB2 -0.56 0.13 0.07 -0.04 1.64 1.24 2ytrA5 LEU 28 HB3 -0.29 0.17 0.20 -0.04 1.64 1.68 2ytrA5 LEU 28 HG -0.19 0.00 -0.40 -0.04 1.64 1.01 2ytrA5 LEU 28 HD13 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2ytrA5 LEU 28 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 2ytrA5 ALA 29 H -0.21 0.50 -0.07 -0.55 8.40 8.07 2ytrA5 ALA 29 HA -0.07 -0.02 0.39 -0.75 4.34 3.89 2ytrA5 ALA 29 HB3 -0.06 0.01 0.08 -0.04 1.41 1.41 2ytrA5 ARG 30 H -0.08 0.62 0.02 -0.55 8.46 8.46 2ytrA5 ARG 30 HA -0.02 -0.01 0.32 -0.75 4.34 3.87 2ytrA5 ARG 30 HB2 -0.01 -0.05 0.10 -0.04 1.90 1.89 2ytrA5 ARG 30 HB3 0.01 0.15 0.09 -0.04 1.80 2.00 2ytrA5 ARG 30 HG2 0.03 0.04 -0.05 -0.04 1.67 1.64 2ytrA5 ARG 30 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 2ytrA5 ARG 30 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 2ytrA5 ARG 30 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 2ytrA5 HIS 31 H -0.02 0.28 -0.96 -0.55 8.41 7.17 2ytrA5 HIS 31 HA 0.02 0.12 0.77 -0.75 4.63 4.78 2ytrA5 HIS 31 HB2 0.25 -0.04 0.06 -0.04 3.26 3.50 2ytrA5 HIS 31 HB3 -0.07 0.21 0.24 -0.04 3.20 3.53 2ytrA5 HIS 31 HD2 0.18 -0.00 -0.06 -0.04 6.97 7.04 2ytrA5 HIS 31 HE1 0.04 0.02 -0.04 -0.04 7.75 7.73 2ytrA5 GLN 32 H 0.08 0.68 0.34 -0.55 8.47 9.03 2ytrA5 GLN 32 HA 0.15 -0.05 0.40 -0.75 4.36 4.11 2ytrA5 GLN 32 HB2 0.03 0.08 0.15 -0.04 2.15 2.37 2ytrA5 GLN 32 HB3 0.10 -0.04 0.09 -0.04 2.02 2.13 2ytrA5 GLN 32 HG2 0.26 -0.11 0.08 -0.04 2.40 2.59 2ytrA5 GLN 32 HG3 0.07 0.23 -0.00 -0.04 2.39 2.65 2ytrA5 GLN 32 HE21 0.04 0.02 -0.02 -0.04 6.97 6.96 2ytrA5 GLN 32 HE22 0.09 -0.12 0.01 -0.04 7.69 7.63 2ytrA5 ARG 33 H -0.06 0.34 -1.02 -0.55 8.46 7.17 2ytrA5 ARG 33 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 2ytrA5 ARG 33 HB2 -0.05 0.13 -0.03 -0.04 1.90 1.90 2ytrA5 ARG 33 HB3 -0.03 -0.06 0.09 -0.04 1.80 1.76 2ytrA5 ARG 33 HG2 -0.03 0.16 -0.20 -0.04 1.67 1.56 2ytrA5 ARG 33 HG3 -0.02 -0.07 -0.03 -0.04 1.67 1.51 2ytrA5 ARG 33 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2ytrA5 ARG 33 HD3 -0.02 0.02 -0.17 -0.04 3.22 3.01 2ytrA5 ILE 34 H -0.26 0.65 -0.40 -0.55 8.25 7.69 2ytrA5 ILE 34 HA -0.12 0.17 0.75 -0.75 4.18 4.22 2ytrA5 ILE 34 HB -0.19 -0.04 0.15 -0.04 1.89 1.77 2ytrA5 ILE 34 HG12 -0.48 -0.04 -0.34 -0.04 1.49 0.59 2ytrA5 ILE 34 HG13 -0.46 -0.06 -0.03 -0.04 1.21 0.61 2ytrA5 ILE 34 HG23 -0.27 -0.03 0.09 -0.04 0.93 0.68 2ytrA5 ILE 34 HD13 -1.26 -0.07 -0.11 -0.04 0.88 -0.60 2ytrA5 HIS 35 H -0.09 0.62 -0.17 -0.55 8.41 8.21 2ytrA5 HIS 35 HA -0.02 0.12 0.67 -0.75 4.63 4.64 2ytrA5 HIS 35 HB2 -0.01 0.18 0.21 -0.04 3.26 3.60 2ytrA5 HIS 35 HB3 0.00 -0.05 0.23 -0.04 3.20 3.34 2ytrA5 HIS 35 HD2 0.11 -0.06 0.06 -0.04 6.97 7.04 2ytrA5 HIS 35 HE1 0.07 0.05 -0.11 -0.04 7.75 7.72 2ytrA5 THR 36 H -0.00 0.29 -0.71 -0.55 8.28 7.31 2ytrA5 THR 36 HA 0.03 0.08 0.62 -0.75 4.39 4.37 2ytrA5 THR 36 HB 0.03 0.07 -0.16 -0.04 4.32 4.22 2ytrA5 THR 36 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.16 2ytrA5 GLY 37 H 0.01 0.13 0.03 -0.55 8.43 8.06 2ytrA5 GLY 37 HA2 -0.00 0.17 0.46 -0.51 4.01 4.13 2ytrA5 GLY 37 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 2ytrA5 GLU 38 H -0.01 0.66 -0.13 -0.55 8.60 8.58 2ytrA5 GLU 38 HA -0.00 -0.09 0.38 -0.75 4.29 3.82 2ytrA5 GLU 38 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 2ytrA5 GLU 38 HB3 -0.01 0.03 0.13 -0.04 1.99 2.09 2ytrA5 GLU 38 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 2ytrA5 GLU 38 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2ytrA5 LYS 39 H -0.00 0.02 0.21 -0.55 8.42 8.10 2ytrA5 LYS 39 HA -0.00 0.06 0.34 -0.75 4.32 3.97 2ytrA5 LYS 39 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 2ytrA5 LYS 39 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 2ytrA5 LYS 39 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2ytrA5 LYS 39 HG3 -0.00 -0.08 -0.06 -0.04 1.46 1.28 2ytrA5 LYS 39 HD2 -0.00 0.01 -1.13 -0.04 1.69 0.52 2ytrA5 LYS 39 HD3 -0.00 0.00 -0.14 -0.04 1.68 1.50 2ytrA5 LYS 39 HE2 -0.00 -0.06 -0.14 -0.04 2.99 2.75 2ytrA5 LYS 39 HE3 -0.00 -0.00 -0.15 -0.04 2.99 2.80 2ytrA5 PRO 40 HA -0.01 0.08 0.45 -0.51 4.44 4.45 2ytrA5 PRO 40 HB2 -0.00 0.05 0.01 -0.04 2.28 2.29 2ytrA5 PRO 40 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2ytrA5 PRO 40 HG2 -0.00 -0.01 0.16 -0.04 2.03 2.13 2ytrA5 PRO 40 HG3 -0.00 0.02 0.10 -0.04 2.03 2.10 2ytrA5 PRO 40 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 2ytrA5 PRO 40 HD3 -0.00 0.15 0.18 -0.04 3.65 3.93 2ytrA5 SER 41 H -0.01 0.22 0.13 -0.55 8.46 8.26 2ytrA5 SER 41 HA -0.00 0.09 0.90 -0.75 4.49 4.73 2ytrA5 SER 41 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.92 2ytrA5 SER 41 HB3 -0.01 0.01 0.20 -0.04 3.93 4.10 2ytrA5 GLY 42 H -0.00 0.14 0.04 -0.55 8.43 8.06 2ytrA5 GLY 42 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 2ytrA5 GLY 42 HA3 -0.00 0.09 0.50 -0.51 4.01 4.09 2ytrA5 PRO 43 HA -0.00 0.05 0.41 -0.51 4.44 4.38 2ytrA5 PRO 43 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.28 2ytrA5 PRO 43 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 2ytrA5 PRO 43 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.03 2ytrA5 PRO 43 HG3 -0.00 0.01 0.05 -0.04 2.03 2.05 2ytrA5 PRO 43 HD2 -0.00 0.15 0.24 -0.04 3.68 4.03 2ytrA5 PRO 43 HD3 -0.00 0.07 0.17 -0.04 3.65 3.85 2ytrA5 SER 44 H -0.00 0.14 0.16 -0.55 8.46 8.21 2ytrA5 SER 44 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2ytrA5 SER 44 HB2 -0.00 0.05 -0.09 -0.04 3.95 3.87 2ytrA5 SER 44 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.88 2ytrA5 SER 45 H -0.00 0.25 0.16 -0.55 8.46 8.33 2ytrA5 SER 45 HA -0.00 0.18 0.90 -0.75 4.49 4.82 2ytrA5 SER 45 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.94 2ytrA5 SER 45 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2ytrA5 GLY 46 H -0.00 0.14 0.06 -0.55 8.43 8.08 2ytrA5 GLY 46 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 2ytrA5 GLY 46 HA3 0.00 0.15 0.32 -0.51 4.01 3.97