============================================================================= 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 6.074 5.405 -6.140 -99.200 -91.000 PHE 22 1.000 3.410 3.277 2.942 -99.200 -91.000 HIS 31 0.900 0.497 0.086 5.138 -99.200 -91.000 HIS 35 0.900 -4.457 -2.113 3.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytrA9 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.63 2ytrA9 GLY 1 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.63 2ytrA9 SER 2 H -0.00 0.11 0.02 -0.55 8.46 8.04 2ytrA9 SER 2 HA -0.00 0.21 0.69 -0.75 4.49 4.63 2ytrA9 SER 2 HB2 -0.00 0.00 0.17 -0.04 3.95 4.08 2ytrA9 SER 2 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.94 2ytrA9 SER 3 H -0.00 0.36 -0.66 -0.55 8.46 7.61 2ytrA9 SER 3 HA -0.00 0.13 0.91 -0.75 4.49 4.77 2ytrA9 SER 3 HB2 -0.01 0.02 0.00 -0.04 3.95 3.92 2ytrA9 SER 3 HB3 -0.01 0.06 -0.04 -0.04 3.93 3.90 2ytrA9 GLY 4 H -0.00 0.13 0.01 -0.55 8.43 8.02 2ytrA9 GLY 4 HA2 -0.01 0.25 0.82 -0.51 4.01 4.56 2ytrA9 GLY 4 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.78 2ytrA9 SER 5 H -0.00 0.12 0.10 -0.55 8.46 8.13 2ytrA9 SER 5 HA -0.01 0.04 0.42 -0.75 4.49 4.20 2ytrA9 SER 5 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 2ytrA9 SER 5 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2ytrA9 SER 6 H -0.00 0.28 0.34 -0.55 8.46 8.52 2ytrA9 SER 6 HA -0.00 0.07 0.52 -0.75 4.49 4.33 2ytrA9 SER 6 HB2 -0.00 0.07 -0.15 -0.04 3.95 3.83 2ytrA9 SER 6 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.87 2ytrA9 GLY 7 H 0.00 0.28 0.20 -0.55 8.43 8.37 2ytrA9 GLY 7 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2ytrA9 GLY 7 HA3 0.00 0.09 0.54 -0.51 4.01 4.14 2ytrA9 THR 8 H 0.00 -0.01 0.18 -0.55 8.28 7.90 2ytrA9 THR 8 HA 0.01 0.23 0.96 -0.75 4.39 4.83 2ytrA9 THR 8 HB 0.00 0.03 -0.05 -0.04 4.32 4.26 2ytrA9 THR 8 HG23 0.00 -0.03 0.06 -0.04 1.22 1.21 2ytrA9 GLY 9 H 0.01 -0.08 0.16 -0.55 8.43 7.97 2ytrA9 GLY 9 HA2 0.02 0.16 0.54 -0.51 4.01 4.21 2ytrA9 GLY 9 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 2ytrA9 GLU 10 H 0.04 0.17 0.14 -0.55 8.60 8.41 2ytrA9 GLU 10 HA 0.05 0.17 0.92 -0.75 4.29 4.67 2ytrA9 GLU 10 HB2 0.09 -0.00 0.21 -0.04 2.09 2.34 2ytrA9 GLU 10 HB3 0.08 0.01 0.07 -0.04 1.99 2.10 2ytrA9 GLU 10 HG2 0.03 -0.09 -0.11 -0.04 2.34 2.13 2ytrA9 GLU 10 HG3 0.05 -0.00 0.03 -0.04 2.34 2.37 2ytrA9 LYS 11 H 0.06 0.19 -0.02 -0.55 8.42 8.09 2ytrA9 LYS 11 HA 0.16 0.33 0.87 -0.75 4.32 4.93 2ytrA9 LYS 11 HB2 0.06 -0.14 0.07 -0.04 1.87 1.82 2ytrA9 LYS 11 HB3 0.06 0.09 -0.28 -0.04 1.79 1.62 2ytrA9 LYS 11 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 2ytrA9 LYS 11 HG3 0.03 -0.03 -0.19 -0.04 1.46 1.24 2ytrA9 LYS 11 HD2 0.03 -0.02 -0.15 -0.04 1.69 1.51 2ytrA9 LYS 11 HD3 -0.00 0.00 -0.07 -0.04 1.68 1.57 2ytrA9 LYS 11 HE2 0.02 0.03 -0.12 -0.04 2.99 2.88 2ytrA9 LYS 11 HE3 0.01 0.01 -0.12 -0.04 2.99 2.84 2ytrA9 PRO 12 HA 0.00 0.12 0.42 -0.51 4.44 4.47 2ytrA9 PRO 12 HB2 -0.20 0.06 -0.00 -0.04 2.28 2.10 2ytrA9 PRO 12 HB3 -0.04 0.05 0.08 -0.04 2.02 2.06 2ytrA9 PRO 12 HG2 -0.10 0.04 -0.06 -0.04 2.03 1.87 2ytrA9 PRO 12 HG3 0.02 0.06 -0.01 -0.04 2.03 2.07 2ytrA9 PRO 12 HD2 0.27 0.31 -0.46 -0.04 3.68 3.76 2ytrA9 PRO 12 HD3 0.09 -0.02 -0.08 -0.04 3.65 3.60 2ytrA9 TYR 13 H 0.36 0.11 -0.51 -0.55 8.29 7.70 2ytrA9 TYR 13 HA 0.04 0.18 0.53 -0.75 4.56 4.55 2ytrA9 TYR 13 HB2 0.06 0.01 -0.02 -0.04 3.06 3.06 2ytrA9 TYR 13 HB3 0.01 -0.01 0.14 -0.04 2.98 3.08 2ytrA9 TYR 13 HD2 0.02 0.02 -0.02 -0.04 7.15 7.13 2ytrA9 TYR 13 HE2 0.01 0.03 -0.01 -0.04 6.85 6.83 2ytrA9 LYS 14 H 0.10 0.22 -0.96 -0.55 8.42 7.23 2ytrA9 LYS 14 HA 0.30 0.15 0.47 -0.75 4.32 4.48 2ytrA9 LYS 14 HB2 0.04 -0.03 -0.36 -0.04 1.87 1.48 2ytrA9 LYS 14 HB3 0.06 0.10 -0.04 -0.04 1.79 1.86 2ytrA9 LYS 14 HG2 0.02 0.02 -0.13 -0.04 1.46 1.33 2ytrA9 LYS 14 HG3 0.04 -0.01 -0.14 -0.04 1.46 1.32 2ytrA9 LYS 14 HD2 0.03 -0.04 -0.47 -0.04 1.69 1.16 2ytrA9 LYS 14 HD3 0.06 -0.03 -0.83 -0.04 1.68 0.84 2ytrA9 LYS 14 HE2 0.01 0.08 -0.17 -0.04 2.99 2.87 2ytrA9 LYS 14 HE3 0.00 0.02 -0.23 -0.04 2.99 2.74 2ytrA9 CYS 15 H 0.28 0.47 0.23 -0.55 8.50 8.93 2ytrA9 CYS 15 HA 0.16 0.14 0.61 -0.75 4.58 4.74 2ytrA9 CYS 15 HB2 0.38 0.18 0.22 -0.04 2.97 3.71 2ytrA9 CYS 15 HB3 0.22 -0.41 0.34 -0.04 2.97 3.08 2ytrA9 ASN 16 H 0.06 0.27 0.21 -0.55 8.53 8.52 2ytrA9 ASN 16 HA 0.02 0.11 0.25 -0.75 4.76 4.38 2ytrA9 ASN 16 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 2ytrA9 ASN 16 HB3 -0.01 0.05 -0.03 -0.04 2.79 2.76 2ytrA9 ASN 16 HD21 0.01 -0.02 0.07 -0.04 7.03 7.05 2ytrA9 ASN 16 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 2ytrA9 GLU 17 H -0.01 -0.06 -0.35 -0.55 8.60 7.63 2ytrA9 GLU 17 HA -0.11 0.12 0.38 -0.75 4.29 3.93 2ytrA9 GLU 17 HB2 -0.53 -0.18 0.12 -0.04 2.09 1.45 2ytrA9 GLU 17 HB3 -0.70 0.09 0.01 -0.04 1.99 1.36 2ytrA9 GLU 17 HG2 -0.18 0.03 0.02 -0.04 2.34 2.17 2ytrA9 GLU 17 HG3 -0.17 -0.08 0.07 -0.04 2.34 2.12 2ytrA9 CYS 18 H 0.17 -0.10 -0.04 -0.55 8.50 7.98 2ytrA9 CYS 18 HA 0.10 0.21 0.72 -0.75 4.58 4.86 2ytrA9 CYS 18 HB2 0.16 0.05 -0.03 -0.04 2.97 3.11 2ytrA9 CYS 18 HB3 0.36 0.02 0.01 -0.04 2.97 3.32 2ytrA9 GLY 19 H 0.12 -0.13 0.14 -0.55 8.43 8.01 2ytrA9 GLY 19 HA2 0.03 0.11 0.17 -0.51 4.01 3.81 2ytrA9 GLY 19 HA3 0.01 0.22 0.85 -0.51 4.01 4.59 2ytrA9 LYS 20 H 0.02 -0.05 0.22 -0.55 8.42 8.05 2ytrA9 LYS 20 HA -0.24 0.22 0.80 -0.75 4.32 4.34 2ytrA9 LYS 20 HB2 -0.24 -0.00 0.04 -0.04 1.87 1.62 2ytrA9 LYS 20 HB3 -0.75 -0.05 0.07 -0.04 1.79 1.01 2ytrA9 LYS 20 HG2 -0.30 0.05 0.01 -0.04 1.46 1.18 2ytrA9 LYS 20 HG3 -0.40 0.01 -0.05 -0.04 1.46 0.98 2ytrA9 LYS 20 HD2 -2.25 -0.13 -0.58 -0.04 1.69 -1.30 2ytrA9 LYS 20 HD3 -0.63 0.05 -0.08 -0.04 1.68 0.97 2ytrA9 LYS 20 HE2 -0.31 -0.02 -0.08 -0.04 2.99 2.53 2ytrA9 LYS 20 HE3 -0.51 -0.04 -0.12 -0.04 2.99 2.28 2ytrA9 ALA 21 H -0.30 0.22 0.14 -0.55 8.40 7.91 2ytrA9 ALA 21 HA -0.09 0.09 0.68 -0.75 4.34 4.27 2ytrA9 ALA 21 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 2ytrA9 PHE 22 H 0.22 0.22 0.03 -0.55 8.34 8.26 2ytrA9 PHE 22 HA -0.02 0.18 0.87 -0.75 4.62 4.90 2ytrA9 PHE 22 HB2 0.00 0.04 -0.10 -0.04 3.15 3.05 2ytrA9 PHE 22 HB3 -0.01 -0.09 -0.05 -0.04 3.06 2.87 2ytrA9 PHE 22 HD2 -0.01 0.01 -0.16 -0.04 7.28 7.08 2ytrA9 PHE 22 HE2 -0.12 -0.06 0.05 -0.04 7.38 7.21 2ytrA9 PHE 22 HZ -1.13 -0.06 0.02 -0.04 7.32 6.11 2ytrA9 SER 23 H 0.10 0.15 0.11 -0.55 8.46 8.27 2ytrA9 SER 23 HA 0.05 0.09 0.34 -0.75 4.49 4.22 2ytrA9 SER 23 HB2 0.03 0.04 0.13 -0.04 3.95 4.11 2ytrA9 SER 23 HB3 0.04 -0.07 0.11 -0.04 3.93 3.97 2ytrA9 GLN 24 H 0.06 0.05 -0.01 -0.55 8.47 8.01 2ytrA9 GLN 24 HA -0.08 0.32 0.95 -0.75 4.36 4.80 2ytrA9 GLN 24 HB2 -0.02 0.07 -0.04 -0.04 2.15 2.12 2ytrA9 GLN 24 HB3 -0.03 -0.12 0.00 -0.04 2.02 1.83 2ytrA9 GLN 24 HG2 -0.05 0.07 0.04 -0.04 2.40 2.42 2ytrA9 GLN 24 HG3 -0.11 -0.20 0.13 -0.04 2.39 2.17 2ytrA9 GLN 24 HE21 -0.11 -0.05 0.09 -0.04 6.97 6.86 2ytrA9 GLN 24 HE22 -0.07 0.08 0.08 -0.04 7.69 7.74 2ytrA9 THR 25 H -0.27 0.24 0.15 -0.55 8.28 7.85 2ytrA9 THR 25 HA -0.24 0.14 0.38 -0.75 4.39 3.92 2ytrA9 THR 25 HB -0.21 -0.04 0.13 -0.04 4.32 4.17 2ytrA9 THR 25 HG23 -0.11 0.03 -0.02 -0.04 1.22 1.07 2ytrA9 SER 26 H -0.11 0.12 -0.11 -0.55 8.46 7.81 2ytrA9 SER 26 HA -0.07 0.07 0.33 -0.75 4.49 4.06 2ytrA9 SER 26 HB2 -0.04 0.08 -0.01 -0.04 3.95 3.95 2ytrA9 SER 26 HB3 -0.05 0.04 0.09 -0.04 3.93 3.97 2ytrA9 LYS 27 H -0.05 0.11 -0.53 -0.55 8.42 7.40 2ytrA9 LYS 27 HA 0.00 0.07 0.38 -0.75 4.32 4.02 2ytrA9 LYS 27 HB2 0.11 0.17 0.12 -0.04 1.87 2.24 2ytrA9 LYS 27 HB3 0.27 0.03 -0.01 -0.04 1.79 2.04 2ytrA9 LYS 27 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 2ytrA9 LYS 27 HG3 0.08 -0.10 0.07 -0.04 1.46 1.47 2ytrA9 LYS 27 HD2 0.10 0.04 0.02 -0.04 1.69 1.80 2ytrA9 LYS 27 HD3 0.06 0.03 0.00 -0.04 1.68 1.73 2ytrA9 LYS 27 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 2ytrA9 LYS 27 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2ytrA9 LEU 28 H -0.28 0.34 -0.07 -0.55 8.37 7.81 2ytrA9 LEU 28 HA -2.75 0.00 0.37 -0.75 4.35 1.22 2ytrA9 LEU 28 HB2 -0.44 0.08 0.13 -0.04 1.64 1.37 2ytrA9 LEU 28 HB3 -0.26 0.11 0.28 -0.04 1.64 1.73 2ytrA9 LEU 28 HG -0.20 -0.06 -0.37 -0.04 1.64 0.98 2ytrA9 LEU 28 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.69 2ytrA9 LEU 28 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2ytrA9 ALA 29 H -0.20 0.45 -0.09 -0.55 8.40 8.01 2ytrA9 ALA 29 HA -0.07 0.01 0.38 -0.75 4.34 3.91 2ytrA9 ALA 29 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 2ytrA9 ARG 30 H -0.08 0.50 -0.03 -0.55 8.46 8.30 2ytrA9 ARG 30 HA -0.02 -0.01 0.31 -0.75 4.34 3.87 2ytrA9 ARG 30 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 2ytrA9 ARG 30 HB3 0.00 0.12 0.11 -0.04 1.80 1.99 2ytrA9 ARG 30 HG2 0.02 0.02 -0.07 -0.04 1.67 1.61 2ytrA9 ARG 30 HG3 0.00 -0.03 0.07 -0.04 1.67 1.68 2ytrA9 ARG 30 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 2ytrA9 ARG 30 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 2ytrA9 HIS 31 H -0.03 0.27 -0.98 -0.55 8.41 7.12 2ytrA9 HIS 31 HA 0.02 0.09 0.73 -0.75 4.63 4.71 2ytrA9 HIS 31 HB2 0.28 -0.04 0.05 -0.04 3.26 3.51 2ytrA9 HIS 31 HB3 -0.17 0.23 0.23 -0.04 3.20 3.45 2ytrA9 HIS 31 HD2 0.15 0.02 -0.06 -0.04 6.97 7.03 2ytrA9 HIS 31 HE1 0.06 0.02 -0.04 -0.04 7.75 7.75 2ytrA9 GLN 32 H 0.08 0.71 0.33 -0.55 8.47 9.04 2ytrA9 GLN 32 HA 0.15 -0.06 0.40 -0.75 4.36 4.10 2ytrA9 GLN 32 HB2 0.02 0.08 0.14 -0.04 2.15 2.35 2ytrA9 GLN 32 HB3 0.09 -0.03 0.10 -0.04 2.02 2.14 2ytrA9 GLN 32 HG2 0.23 -0.12 0.09 -0.04 2.40 2.57 2ytrA9 GLN 32 HG3 0.03 0.28 0.02 -0.04 2.39 2.68 2ytrA9 GLN 32 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 2ytrA9 GLN 32 HE22 0.08 -0.09 0.02 -0.04 7.69 7.66 2ytrA9 ARG 33 H -0.06 0.34 -1.10 -0.55 8.46 7.09 2ytrA9 ARG 33 HA -0.03 -0.00 0.29 -0.75 4.34 3.85 2ytrA9 ARG 33 HB2 -0.06 0.12 -0.05 -0.04 1.90 1.87 2ytrA9 ARG 33 HB3 -0.03 -0.07 0.07 -0.04 1.80 1.73 2ytrA9 ARG 33 HG2 -0.03 0.17 -0.24 -0.04 1.67 1.53 2ytrA9 ARG 33 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.51 2ytrA9 ARG 33 HD2 -0.02 -0.08 -0.18 -0.04 3.22 2.90 2ytrA9 ARG 33 HD3 -0.02 -0.05 -0.32 -0.04 3.22 2.78 2ytrA9 ILE 34 H -0.26 0.61 -0.50 -0.55 8.25 7.56 2ytrA9 ILE 34 HA -0.13 0.11 0.78 -0.75 4.18 4.19 2ytrA9 ILE 34 HB -0.20 -0.03 0.14 -0.04 1.89 1.76 2ytrA9 ILE 34 HG12 -0.54 -0.04 -0.34 -0.04 1.49 0.53 2ytrA9 ILE 34 HG13 -0.50 -0.05 -0.04 -0.04 1.21 0.58 2ytrA9 ILE 34 HG23 -0.29 -0.03 0.06 -0.04 0.93 0.63 2ytrA9 ILE 34 HD13 -1.25 -0.05 -0.12 -0.04 0.88 -0.59 2ytrA9 HIS 35 H -0.09 0.68 -0.12 -0.55 8.41 8.34 2ytrA9 HIS 35 HA -0.02 0.16 0.73 -0.75 4.63 4.74 2ytrA9 HIS 35 HB2 -0.01 0.15 0.21 -0.04 3.26 3.58 2ytrA9 HIS 35 HB3 0.01 -0.01 0.23 -0.04 3.20 3.39 2ytrA9 HIS 35 HD2 0.13 -0.04 0.06 -0.04 6.97 7.08 2ytrA9 HIS 35 HE1 0.07 0.06 -0.09 -0.04 7.75 7.75 2ytrA9 THR 36 H -0.00 -0.00 -0.63 -0.55 8.28 7.10 2ytrA9 THR 36 HA 0.03 0.21 0.89 -0.75 4.39 4.76 2ytrA9 THR 36 HB 0.02 0.01 -0.12 -0.04 4.32 4.19 2ytrA9 THR 36 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 2ytrA9 GLY 37 H -0.01 -0.03 0.02 -0.55 8.43 7.87 2ytrA9 GLY 37 HA2 -0.01 0.05 0.31 -0.51 4.01 3.86 2ytrA9 GLY 37 HA3 0.00 0.19 0.87 -0.51 4.01 4.56 2ytrA9 GLU 38 H -0.02 0.08 0.19 -0.55 8.60 8.29 2ytrA9 GLU 38 HA -0.01 0.20 0.92 -0.75 4.29 4.64 2ytrA9 GLU 38 HB2 -0.02 0.06 0.08 -0.04 2.09 2.16 2ytrA9 GLU 38 HB3 -0.01 0.05 0.12 -0.04 1.99 2.11 2ytrA9 GLU 38 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 2ytrA9 GLU 38 HG3 -0.01 -0.00 -0.26 -0.04 2.34 2.02 2ytrA9 LYS 39 H -0.01 0.07 0.14 -0.55 8.42 8.07 2ytrA9 LYS 39 HA -0.01 0.11 0.54 -0.75 4.32 4.19 2ytrA9 LYS 39 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 2ytrA9 LYS 39 HB3 -0.01 0.11 0.07 -0.04 1.79 1.92 2ytrA9 LYS 39 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 2ytrA9 LYS 39 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.43 2ytrA9 LYS 39 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.64 2ytrA9 LYS 39 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2ytrA9 LYS 39 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 2ytrA9 LYS 39 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 2ytrA9 PRO 40 HA -0.02 0.10 0.43 -0.51 4.44 4.45 2ytrA9 PRO 40 HB2 -0.01 0.08 0.03 -0.04 2.28 2.34 2ytrA9 PRO 40 HB3 -0.01 0.05 0.13 -0.04 2.02 2.14 2ytrA9 PRO 40 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.98 2ytrA9 PRO 40 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2ytrA9 PRO 40 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2ytrA9 PRO 40 HD3 -0.01 0.18 0.22 -0.04 3.65 3.99 2ytrA9 SER 41 H -0.01 0.16 0.10 -0.55 8.46 8.16 2ytrA9 SER 41 HA -0.01 0.17 0.66 -0.75 4.49 4.55 2ytrA9 SER 41 HB2 -0.00 -0.00 0.18 -0.04 3.95 4.08 2ytrA9 SER 41 HB3 -0.00 -0.01 0.21 -0.04 3.93 4.08 2ytrA9 GLY 42 H -0.01 0.26 -0.76 -0.55 8.43 7.38 2ytrA9 GLY 42 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 2ytrA9 GLY 42 HA3 -0.00 0.10 0.43 -0.51 4.01 4.03 2ytrA9 PRO 43 HA -0.00 0.04 0.44 -0.51 4.44 4.40 2ytrA9 PRO 43 HB2 -0.00 0.00 0.05 -0.04 2.28 2.29 2ytrA9 PRO 43 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2ytrA9 PRO 43 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 2ytrA9 PRO 43 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2ytrA9 PRO 43 HD2 -0.00 0.13 0.17 -0.04 3.68 3.94 2ytrA9 PRO 43 HD3 -0.00 0.13 0.12 -0.04 3.65 3.86 2ytrA9 SER 44 H -0.00 0.20 0.14 -0.55 8.46 8.25 2ytrA9 SER 44 HA -0.00 0.20 0.87 -0.75 4.49 4.81 2ytrA9 SER 44 HB2 -0.00 0.07 -0.10 -0.04 3.95 3.88 2ytrA9 SER 44 HB3 -0.00 -0.00 0.20 -0.04 3.93 4.09 2ytrA9 SER 45 H -0.00 0.26 -0.13 -0.55 8.46 8.04 2ytrA9 SER 45 HA -0.00 0.16 0.86 -0.75 4.49 4.76 2ytrA9 SER 45 HB2 -0.00 0.00 -0.01 -0.04 3.95 3.90 2ytrA9 SER 45 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 2ytrA9 GLY 46 H -0.00 0.26 -0.00 -0.55 8.43 8.15 2ytrA9 GLY 46 HA2 0.00 0.05 0.17 -0.51 4.01 3.72 2ytrA9 GLY 46 HA3 -0.00 0.11 0.25 -0.51 4.01 3.86