============================================================================= 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 6.554 5.735 -5.751 -99.200 -91.000 PHE 22 1.000 3.845 3.654 3.444 -99.200 -91.000 HIS 31 0.900 0.562 -0.128 5.317 -99.200 -91.000 HIS 35 0.900 -4.432 -2.093 3.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytrA7 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2ytrA7 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.58 2ytrA7 SER 2 H 0.00 0.12 0.07 -0.55 8.46 8.11 2ytrA7 SER 2 HA 0.00 0.18 0.96 -0.75 4.49 4.88 2ytrA7 SER 2 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2ytrA7 SER 2 HB3 -0.00 -0.03 0.14 -0.04 3.93 3.99 2ytrA7 SER 3 H 0.00 0.24 0.16 -0.55 8.46 8.32 2ytrA7 SER 3 HA 0.00 0.19 0.94 -0.75 4.49 4.86 2ytrA7 SER 3 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2ytrA7 SER 3 HB3 0.00 0.02 -0.15 -0.04 3.93 3.76 2ytrA7 GLY 4 H 0.00 0.20 0.17 -0.55 8.43 8.25 2ytrA7 GLY 4 HA2 0.00 0.20 0.99 -0.51 4.01 4.69 2ytrA7 GLY 4 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 2ytrA7 SER 5 H 0.00 0.30 0.06 -0.55 8.46 8.28 2ytrA7 SER 5 HA 0.00 0.16 0.95 -0.75 4.49 4.85 2ytrA7 SER 5 HB2 0.01 0.02 -0.14 -0.04 3.95 3.79 2ytrA7 SER 5 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 2ytrA7 SER 6 H 0.00 0.19 0.06 -0.55 8.46 8.17 2ytrA7 SER 6 HA 0.00 0.03 0.29 -0.75 4.49 4.06 2ytrA7 SER 6 HB2 0.01 0.01 -0.36 -0.04 3.95 3.56 2ytrA7 SER 6 HB3 0.00 0.03 0.19 -0.04 3.93 4.12 2ytrA7 GLY 7 H 0.00 0.01 -0.46 -0.55 8.43 7.43 2ytrA7 GLY 7 HA2 -0.00 0.00 0.20 -0.51 4.01 3.70 2ytrA7 GLY 7 HA3 0.00 0.22 0.90 -0.51 4.01 4.62 2ytrA7 THR 8 H -0.00 0.25 0.05 -0.55 8.28 8.03 2ytrA7 THR 8 HA 0.00 0.10 0.97 -0.75 4.39 4.71 2ytrA7 THR 8 HB -0.00 0.01 0.06 -0.04 4.32 4.34 2ytrA7 THR 8 HG23 -0.00 -0.02 -0.16 -0.04 1.22 0.99 2ytrA7 GLY 9 H 0.01 0.09 -0.03 -0.55 8.43 7.95 2ytrA7 GLY 9 HA2 0.01 -0.05 0.37 -0.51 4.01 3.84 2ytrA7 GLY 9 HA3 0.01 0.12 0.36 -0.51 4.01 3.99 2ytrA7 GLU 10 H 0.03 0.07 0.11 -0.55 8.60 8.26 2ytrA7 GLU 10 HA 0.04 0.07 0.47 -0.75 4.29 4.11 2ytrA7 GLU 10 HB2 0.07 -0.00 0.20 -0.04 2.09 2.32 2ytrA7 GLU 10 HB3 0.08 0.00 0.07 -0.04 1.99 2.10 2ytrA7 GLU 10 HG2 0.03 0.05 0.00 -0.04 2.34 2.38 2ytrA7 GLU 10 HG3 0.03 -0.07 0.11 -0.04 2.34 2.37 2ytrA7 LYS 11 H 0.05 0.18 0.16 -0.55 8.42 8.26 2ytrA7 LYS 11 HA 0.13 0.23 0.89 -0.75 4.32 4.82 2ytrA7 LYS 11 HB2 0.03 -0.18 0.20 -0.04 1.87 1.88 2ytrA7 LYS 11 HB3 0.03 0.14 -0.05 -0.04 1.79 1.87 2ytrA7 LYS 11 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 2ytrA7 LYS 11 HG3 0.02 0.19 0.09 -0.04 1.46 1.73 2ytrA7 LYS 11 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 2ytrA7 LYS 11 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 2ytrA7 LYS 11 HE2 0.00 0.06 0.04 -0.04 2.99 3.06 2ytrA7 LYS 11 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2ytrA7 PRO 12 HA 0.01 0.13 0.44 -0.51 4.44 4.51 2ytrA7 PRO 12 HB2 -0.15 0.05 -0.01 -0.04 2.28 2.13 2ytrA7 PRO 12 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 2ytrA7 PRO 12 HG2 0.10 0.03 -0.06 -0.04 2.03 2.06 2ytrA7 PRO 12 HG3 0.07 0.05 -0.01 -0.04 2.03 2.09 2ytrA7 PRO 12 HD2 0.25 0.30 -0.47 -0.04 3.68 3.72 2ytrA7 PRO 12 HD3 0.09 -0.02 -0.06 -0.04 3.65 3.62 2ytrA7 TYR 13 H 0.38 0.13 -0.50 -0.55 8.29 7.75 2ytrA7 TYR 13 HA 0.05 0.17 0.49 -0.75 4.56 4.52 2ytrA7 TYR 13 HB2 0.09 0.00 -0.12 -0.04 3.06 2.99 2ytrA7 TYR 13 HB3 0.05 -0.04 0.08 -0.04 2.98 3.03 2ytrA7 TYR 13 HD2 0.03 0.01 -0.04 -0.04 7.15 7.10 2ytrA7 TYR 13 HE2 0.01 0.02 -0.03 -0.04 6.85 6.82 2ytrA7 LYS 14 H 0.10 0.27 -0.98 -0.55 8.42 7.26 2ytrA7 LYS 14 HA 0.25 0.21 0.64 -0.75 4.32 4.66 2ytrA7 LYS 14 HB2 0.01 -0.06 -0.47 -0.04 1.87 1.32 2ytrA7 LYS 14 HB3 0.04 0.12 -0.04 -0.04 1.79 1.87 2ytrA7 LYS 14 HG2 0.02 0.02 -0.10 -0.04 1.46 1.35 2ytrA7 LYS 14 HG3 0.04 0.01 -0.09 -0.04 1.46 1.37 2ytrA7 LYS 14 HD2 0.02 -0.05 -0.39 -0.04 1.69 1.23 2ytrA7 LYS 14 HD3 0.04 0.06 -0.72 -0.04 1.68 1.02 2ytrA7 LYS 14 HE2 0.01 0.05 -0.11 -0.04 2.99 2.89 2ytrA7 LYS 14 HE3 -0.01 0.03 -0.20 -0.04 2.99 2.77 2ytrA7 CYS 15 H 0.23 0.46 0.23 -0.55 8.50 8.87 2ytrA7 CYS 15 HA 0.16 0.10 0.50 -0.75 4.58 4.58 2ytrA7 CYS 15 HB2 0.35 0.19 0.26 -0.04 2.97 3.72 2ytrA7 CYS 15 HB3 0.21 -0.47 0.29 -0.04 2.97 2.96 2ytrA7 ASN 16 H 0.05 0.19 0.21 -0.55 8.53 8.43 2ytrA7 ASN 16 HA 0.01 0.17 0.38 -0.75 4.76 4.57 2ytrA7 ASN 16 HB2 0.01 0.04 0.12 -0.04 2.88 3.01 2ytrA7 ASN 16 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.73 2ytrA7 ASN 16 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.02 2ytrA7 ASN 16 HD22 -0.01 0.05 0.26 -0.04 7.74 8.00 2ytrA7 GLU 17 H -0.02 -0.13 -0.35 -0.55 8.60 7.56 2ytrA7 GLU 17 HA -0.11 0.20 0.59 -0.75 4.29 4.21 2ytrA7 GLU 17 HB2 -0.61 -0.16 0.13 -0.04 2.09 1.40 2ytrA7 GLU 17 HB3 -0.71 0.10 -0.01 -0.04 1.99 1.33 2ytrA7 GLU 17 HG2 -0.19 0.06 -0.04 -0.04 2.34 2.13 2ytrA7 GLU 17 HG3 -0.23 -0.08 0.02 -0.04 2.34 2.01 2ytrA7 CYS 18 H 0.12 -0.11 -0.00 -0.55 8.50 7.96 2ytrA7 CYS 18 HA 0.09 0.23 0.69 -0.75 4.58 4.83 2ytrA7 CYS 18 HB2 0.15 0.06 -0.04 -0.04 2.97 3.11 2ytrA7 CYS 18 HB3 0.34 0.05 0.02 -0.04 2.97 3.34 2ytrA7 GLY 19 H 0.11 -0.21 0.10 -0.55 8.43 7.87 2ytrA7 GLY 19 HA2 0.02 0.25 0.23 -0.51 4.01 4.00 2ytrA7 GLY 19 HA3 0.01 0.23 0.88 -0.51 4.01 4.62 2ytrA7 LYS 20 H 0.03 -0.11 0.21 -0.55 8.42 8.00 2ytrA7 LYS 20 HA -0.24 0.20 0.74 -0.75 4.32 4.26 2ytrA7 LYS 20 HB2 -0.18 -0.02 0.08 -0.04 1.87 1.71 2ytrA7 LYS 20 HB3 -0.42 -0.06 0.12 -0.04 1.79 1.39 2ytrA7 LYS 20 HG2 -0.29 0.05 0.01 -0.04 1.46 1.18 2ytrA7 LYS 20 HG3 -0.36 0.01 -0.03 -0.04 1.46 1.04 2ytrA7 LYS 20 HD2 -2.62 -0.13 -0.56 -0.04 1.69 -1.66 2ytrA7 LYS 20 HD3 -0.68 0.05 -0.06 -0.04 1.68 0.95 2ytrA7 LYS 20 HE2 -0.28 0.00 -0.03 -0.04 2.99 2.64 2ytrA7 LYS 20 HE3 -0.26 -0.04 -0.09 -0.04 2.99 2.56 2ytrA7 ALA 21 H -0.30 0.22 0.18 -0.55 8.40 7.95 2ytrA7 ALA 21 HA -0.10 0.05 0.64 -0.75 4.34 4.18 2ytrA7 ALA 21 HB3 -0.09 0.04 0.09 -0.04 1.41 1.40 2ytrA7 PHE 22 H 0.15 0.16 -0.00 -0.55 8.34 8.10 2ytrA7 PHE 22 HA -0.01 0.24 0.84 -0.75 4.62 4.94 2ytrA7 PHE 22 HB2 0.01 0.06 -0.10 -0.04 3.15 3.08 2ytrA7 PHE 22 HB3 -0.02 -0.21 0.10 -0.04 3.06 2.89 2ytrA7 PHE 22 HD2 -0.01 0.08 -0.04 -0.04 7.28 7.27 2ytrA7 PHE 22 HE2 -0.11 -0.05 0.02 -0.04 7.38 7.19 2ytrA7 PHE 22 HZ -0.80 -0.03 -0.01 -0.04 7.32 6.44 2ytrA7 SER 23 H 0.17 -0.02 0.16 -0.55 8.46 8.23 2ytrA7 SER 23 HA 0.04 0.34 0.94 -0.75 4.49 5.05 2ytrA7 SER 23 HB2 0.03 -0.05 0.05 -0.04 3.95 3.93 2ytrA7 SER 23 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2ytrA7 GLN 24 H 0.04 -0.03 0.16 -0.55 8.47 8.10 2ytrA7 GLN 24 HA -0.13 0.28 1.03 -0.75 4.36 4.79 2ytrA7 GLN 24 HB2 -0.02 0.02 0.18 -0.04 2.15 2.28 2ytrA7 GLN 24 HB3 -0.06 -0.15 0.08 -0.04 2.02 1.86 2ytrA7 GLN 24 HG2 -0.05 0.02 0.06 -0.04 2.40 2.39 2ytrA7 GLN 24 HG3 -0.04 0.14 -0.13 -0.04 2.39 2.31 2ytrA7 GLN 24 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 2ytrA7 GLN 24 HE22 -0.01 0.06 0.01 -0.04 7.69 7.70 2ytrA7 THR 25 H -0.26 0.30 0.13 -0.55 8.28 7.90 2ytrA7 THR 25 HA -0.08 0.11 0.33 -0.75 4.39 4.00 2ytrA7 THR 25 HB -0.09 0.01 0.05 -0.04 4.32 4.25 2ytrA7 THR 25 HG23 0.10 0.02 0.03 -0.04 1.22 1.33 2ytrA7 SER 26 H -0.08 0.02 -0.51 -0.55 8.46 7.34 2ytrA7 SER 26 HA -0.05 0.11 0.44 -0.75 4.49 4.23 2ytrA7 SER 26 HB2 -0.04 0.07 0.02 -0.04 3.95 3.97 2ytrA7 SER 26 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 2ytrA7 LYS 27 H -0.08 0.13 -0.05 -0.55 8.42 7.87 2ytrA7 LYS 27 HA -0.08 0.08 0.38 -0.75 4.32 3.94 2ytrA7 LYS 27 HB2 -0.03 -0.03 0.24 -0.04 1.87 2.02 2ytrA7 LYS 27 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.78 2ytrA7 LYS 27 HG2 0.06 0.02 0.06 -0.04 1.46 1.56 2ytrA7 LYS 27 HG3 0.01 0.07 0.06 -0.04 1.46 1.55 2ytrA7 LYS 27 HD2 -0.03 -0.13 0.08 -0.04 1.69 1.57 2ytrA7 LYS 27 HD3 0.00 -0.03 0.07 -0.04 1.68 1.69 2ytrA7 LYS 27 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2ytrA7 LYS 27 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2ytrA7 LEU 28 H -0.32 0.32 -0.27 -0.55 8.37 7.56 2ytrA7 LEU 28 HA -1.82 0.04 0.36 -0.75 4.35 2.17 2ytrA7 LEU 28 HB2 -0.32 0.08 0.08 -0.04 1.64 1.44 2ytrA7 LEU 28 HB3 -0.16 0.08 0.14 -0.04 1.64 1.66 2ytrA7 LEU 28 HG -0.07 -0.03 -0.37 -0.04 1.64 1.13 2ytrA7 LEU 28 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2ytrA7 LEU 28 HD23 0.11 0.04 -0.04 -0.04 0.89 0.95 2ytrA7 ALA 29 H -0.13 0.44 -0.08 -0.55 8.40 8.08 2ytrA7 ALA 29 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 2ytrA7 ALA 29 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 2ytrA7 ARG 30 H -0.07 0.50 -0.03 -0.55 8.46 8.31 2ytrA7 ARG 30 HA -0.03 -0.01 0.31 -0.75 4.34 3.86 2ytrA7 ARG 30 HB2 -0.04 0.05 0.13 -0.04 1.90 2.00 2ytrA7 ARG 30 HB3 -0.03 0.09 -0.01 -0.04 1.80 1.81 2ytrA7 ARG 30 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 2ytrA7 ARG 30 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.58 2ytrA7 ARG 30 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2ytrA7 ARG 30 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 2ytrA7 HIS 31 H -0.04 0.27 -0.94 -0.55 8.41 7.16 2ytrA7 HIS 31 HA -0.03 0.11 0.70 -0.75 4.63 4.65 2ytrA7 HIS 31 HB2 0.04 -0.03 0.07 -0.04 3.26 3.31 2ytrA7 HIS 31 HB3 -0.23 0.23 0.25 -0.04 3.20 3.40 2ytrA7 HIS 31 HD2 0.13 -0.01 0.00 -0.04 6.97 7.05 2ytrA7 HIS 31 HE1 0.06 0.02 -0.03 -0.04 7.75 7.75 2ytrA7 GLN 32 H 0.10 0.65 0.32 -0.55 8.47 8.99 2ytrA7 GLN 32 HA 0.08 -0.06 0.42 -0.75 4.36 4.04 2ytrA7 GLN 32 HB2 0.04 0.10 0.15 -0.04 2.15 2.39 2ytrA7 GLN 32 HB3 0.11 -0.06 0.12 -0.04 2.02 2.14 2ytrA7 GLN 32 HG2 0.29 -0.13 0.10 -0.04 2.40 2.61 2ytrA7 GLN 32 HG3 0.14 0.27 0.00 -0.04 2.39 2.75 2ytrA7 GLN 32 HE21 0.06 0.03 -0.02 -0.04 6.97 7.01 2ytrA7 GLN 32 HE22 0.12 -0.14 0.02 -0.04 7.69 7.66 2ytrA7 ARG 33 H -0.07 0.36 -1.06 -0.55 8.46 7.14 2ytrA7 ARG 33 HA -0.03 -0.06 0.33 -0.75 4.34 3.83 2ytrA7 ARG 33 HB2 -0.06 0.15 -0.05 -0.04 1.90 1.91 2ytrA7 ARG 33 HB3 -0.04 -0.08 0.07 -0.04 1.80 1.71 2ytrA7 ARG 33 HG2 -0.04 0.18 -0.22 -0.04 1.67 1.54 2ytrA7 ARG 33 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.51 2ytrA7 ARG 33 HD2 -0.02 -0.10 -0.17 -0.04 3.22 2.90 2ytrA7 ARG 33 HD3 -0.02 -0.08 -0.33 -0.04 3.22 2.76 2ytrA7 ILE 34 H -0.28 0.58 -0.47 -0.55 8.25 7.53 2ytrA7 ILE 34 HA -0.13 0.19 0.71 -0.75 4.18 4.19 2ytrA7 ILE 34 HB -0.19 -0.03 0.13 -0.04 1.89 1.76 2ytrA7 ILE 34 HG12 -0.53 -0.01 -0.34 -0.04 1.49 0.57 2ytrA7 ILE 34 HG13 -0.46 -0.07 -0.04 -0.04 1.21 0.59 2ytrA7 ILE 34 HG23 -0.27 -0.04 0.07 -0.04 0.93 0.64 2ytrA7 ILE 34 HD13 -1.30 -0.07 -0.11 -0.04 0.88 -0.64 2ytrA7 HIS 35 H -0.11 0.56 -0.06 -0.55 8.41 8.25 2ytrA7 HIS 35 HA -0.03 0.14 0.75 -0.75 4.63 4.74 2ytrA7 HIS 35 HB2 -0.02 0.14 0.20 -0.04 3.26 3.54 2ytrA7 HIS 35 HB3 -0.00 -0.05 0.08 -0.04 3.20 3.18 2ytrA7 HIS 35 HD2 0.06 -0.05 0.08 -0.04 6.97 7.02 2ytrA7 HIS 35 HE1 0.06 0.05 -0.08 -0.04 7.75 7.74 2ytrA7 THR 36 H 0.01 0.12 -0.14 -0.55 8.28 7.73 2ytrA7 THR 36 HA 0.03 0.09 0.58 -0.75 4.39 4.34 2ytrA7 THR 36 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 2ytrA7 THR 36 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 2ytrA7 GLY 37 H 0.01 0.09 0.08 -0.55 8.43 8.06 2ytrA7 GLY 37 HA2 0.00 0.19 0.44 -0.51 4.01 4.13 2ytrA7 GLY 37 HA3 0.00 -0.04 0.39 -0.51 4.01 3.85 2ytrA7 GLU 38 H -0.01 0.52 -0.81 -0.55 8.60 7.76 2ytrA7 GLU 38 HA -0.01 0.11 0.88 -0.75 4.29 4.52 2ytrA7 GLU 38 HB2 -0.01 -0.10 -0.06 -0.04 2.09 1.88 2ytrA7 GLU 38 HB3 -0.02 0.16 0.00 -0.04 1.99 2.09 2ytrA7 GLU 38 HG2 -0.02 0.13 -0.14 -0.04 2.34 2.27 2ytrA7 GLU 38 HG3 -0.01 -0.18 0.16 -0.04 2.34 2.27 2ytrA7 LYS 39 H -0.01 0.07 0.16 -0.55 8.42 8.08 2ytrA7 LYS 39 HA -0.02 0.26 0.86 -0.75 4.32 4.67 2ytrA7 LYS 39 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.82 2ytrA7 LYS 39 HB3 -0.01 0.04 -0.08 -0.04 1.79 1.70 2ytrA7 LYS 39 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.35 2ytrA7 LYS 39 HG3 -0.01 0.07 -0.00 -0.04 1.46 1.48 2ytrA7 LYS 39 HD2 -0.01 -0.01 -0.52 -0.04 1.69 1.11 2ytrA7 LYS 39 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 2ytrA7 LYS 39 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 2ytrA7 LYS 39 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.85 2ytrA7 PRO 40 HA -0.02 0.10 0.43 -0.51 4.44 4.43 2ytrA7 PRO 40 HB2 -0.01 0.03 0.16 -0.04 2.28 2.41 2ytrA7 PRO 40 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2ytrA7 PRO 40 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.12 2ytrA7 PRO 40 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 2ytrA7 PRO 40 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 2ytrA7 PRO 40 HD3 -0.02 0.21 0.21 -0.04 3.65 4.01 2ytrA7 SER 41 H -0.01 0.32 0.35 -0.55 8.46 8.57 2ytrA7 SER 41 HA -0.01 0.13 0.82 -0.75 4.49 4.69 2ytrA7 SER 41 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 2ytrA7 SER 41 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.89 2ytrA7 GLY 42 H -0.00 0.06 0.12 -0.55 8.43 8.06 2ytrA7 GLY 42 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.85 2ytrA7 GLY 42 HA3 -0.01 0.18 0.63 -0.51 4.01 4.30 2ytrA7 PRO 43 HA -0.00 0.08 0.40 -0.51 4.44 4.41 2ytrA7 PRO 43 HB2 -0.00 0.01 0.14 -0.04 2.28 2.39 2ytrA7 PRO 43 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2ytrA7 PRO 43 HG2 -0.00 0.04 0.13 -0.04 2.03 2.16 2ytrA7 PRO 43 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 2ytrA7 PRO 43 HD2 -0.00 0.12 0.17 -0.04 3.68 3.93 2ytrA7 PRO 43 HD3 -0.00 0.08 0.17 -0.04 3.65 3.86 2ytrA7 SER 44 H -0.00 0.38 0.25 -0.55 8.46 8.54 2ytrA7 SER 44 HA -0.00 0.08 0.76 -0.75 4.49 4.58 2ytrA7 SER 44 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.91 2ytrA7 SER 44 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.86 2ytrA7 SER 45 H 0.00 0.16 0.16 -0.55 8.46 8.23 2ytrA7 SER 45 HA 0.00 0.19 0.82 -0.75 4.49 4.75 2ytrA7 SER 45 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2ytrA7 SER 45 HB3 0.00 -0.07 0.03 -0.04 3.93 3.86 2ytrA7 GLY 46 H 0.00 0.13 0.05 -0.55 8.43 8.07 2ytrA7 GLY 46 HA2 0.01 0.13 0.17 -0.51 4.01 3.81 2ytrA7 GLY 46 HA3 0.01 0.03 0.20 -0.51 4.01 3.74