============================================================================= 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 6.440 5.626 -6.032 -99.200 -91.000 PHE 22 1.000 3.701 3.180 3.214 -99.200 -91.000 HIS 31 0.900 0.481 0.024 5.315 -99.200 -91.000 HIS 35 0.900 -4.373 -2.144 3.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytrA20 GLY 1 HA2 -0.00 -0.00 0.14 -0.51 4.01 3.64 2ytrA20 GLY 1 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.65 2ytrA20 SER 2 H -0.00 0.11 0.06 -0.55 8.46 8.08 2ytrA20 SER 2 HA -0.00 0.05 0.45 -0.75 4.49 4.23 2ytrA20 SER 2 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 2ytrA20 SER 2 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 2ytrA20 SER 3 H -0.00 0.12 0.16 -0.55 8.46 8.20 2ytrA20 SER 3 HA -0.00 0.21 0.96 -0.75 4.49 4.91 2ytrA20 SER 3 HB2 -0.00 -0.05 0.11 -0.04 3.95 3.97 2ytrA20 SER 3 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.90 2ytrA20 GLY 4 H 0.00 0.24 0.13 -0.55 8.43 8.25 2ytrA20 GLY 4 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2ytrA20 GLY 4 HA3 0.00 0.15 0.81 -0.51 4.01 4.46 2ytrA20 SER 5 H 0.00 0.10 0.13 -0.55 8.46 8.15 2ytrA20 SER 5 HA 0.00 0.03 0.35 -0.75 4.49 4.12 2ytrA20 SER 5 HB2 0.00 -0.05 0.17 -0.04 3.95 4.03 2ytrA20 SER 5 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2ytrA20 SER 6 H 0.00 -0.02 -0.18 -0.55 8.46 7.72 2ytrA20 SER 6 HA 0.00 -0.02 0.25 -0.75 4.49 3.97 2ytrA20 SER 6 HB2 0.00 -0.05 0.03 -0.04 3.95 3.89 2ytrA20 SER 6 HB3 0.00 0.05 -0.17 -0.04 3.93 3.77 2ytrA20 GLY 7 H 0.00 0.11 -0.01 -0.55 8.43 7.98 2ytrA20 GLY 7 HA2 -0.00 0.01 0.29 -0.51 4.01 3.79 2ytrA20 GLY 7 HA3 -0.00 0.22 0.83 -0.51 4.01 4.55 2ytrA20 THR 8 H 0.00 0.18 0.07 -0.55 8.28 7.98 2ytrA20 THR 8 HA -0.00 0.18 0.77 -0.75 4.39 4.58 2ytrA20 THR 8 HB 0.00 0.06 0.02 -0.04 4.32 4.36 2ytrA20 THR 8 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 2ytrA20 GLY 9 H 0.01 0.04 0.07 -0.55 8.43 7.99 2ytrA20 GLY 9 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 2ytrA20 GLY 9 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 2ytrA20 GLU 10 H 0.03 0.08 0.13 -0.55 8.60 8.29 2ytrA20 GLU 10 HA 0.04 0.04 0.55 -0.75 4.29 4.17 2ytrA20 GLU 10 HB2 0.08 0.01 0.22 -0.04 2.09 2.35 2ytrA20 GLU 10 HB3 0.08 0.00 0.08 -0.04 1.99 2.11 2ytrA20 GLU 10 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2ytrA20 GLU 10 HG3 0.03 -0.05 0.12 -0.04 2.34 2.40 2ytrA20 LYS 11 H 0.05 0.17 0.13 -0.55 8.42 8.22 2ytrA20 LYS 11 HA 0.14 0.23 0.86 -0.75 4.32 4.79 2ytrA20 LYS 11 HB2 0.05 -0.15 0.18 -0.04 1.87 1.92 2ytrA20 LYS 11 HB3 0.05 0.19 -0.04 -0.04 1.79 1.95 2ytrA20 LYS 11 HG2 0.01 0.02 -0.04 -0.04 1.46 1.41 2ytrA20 LYS 11 HG3 0.03 0.20 -0.02 -0.04 1.46 1.63 2ytrA20 LYS 11 HD2 0.03 -0.07 -0.12 -0.04 1.69 1.48 2ytrA20 LYS 11 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2ytrA20 LYS 11 HE2 0.02 0.05 -0.00 -0.04 2.99 3.02 2ytrA20 LYS 11 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 2ytrA20 PRO 12 HA -0.01 0.13 0.43 -0.51 4.44 4.48 2ytrA20 PRO 12 HB2 -0.22 0.05 -0.01 -0.04 2.28 2.05 2ytrA20 PRO 12 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 2ytrA20 PRO 12 HG2 0.02 0.03 -0.07 -0.04 2.03 1.97 2ytrA20 PRO 12 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 2ytrA20 PRO 12 HD2 0.25 0.34 -0.51 -0.04 3.68 3.72 2ytrA20 PRO 12 HD3 0.09 -0.04 -0.10 -0.04 3.65 3.56 2ytrA20 TYR 13 H 0.34 0.13 -0.53 -0.55 8.29 7.68 2ytrA20 TYR 13 HA 0.04 0.18 0.56 -0.75 4.56 4.59 2ytrA20 TYR 13 HB2 0.06 0.03 -0.12 -0.04 3.06 3.00 2ytrA20 TYR 13 HB3 0.02 -0.04 0.08 -0.04 2.98 3.00 2ytrA20 TYR 13 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 2ytrA20 TYR 13 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2ytrA20 LYS 14 H 0.10 0.22 -0.83 -0.55 8.42 7.35 2ytrA20 LYS 14 HA 0.30 0.06 0.69 -0.75 4.32 4.62 2ytrA20 LYS 14 HB2 0.02 -0.03 -0.41 -0.04 1.87 1.41 2ytrA20 LYS 14 HB3 0.06 0.22 0.04 -0.04 1.79 2.07 2ytrA20 LYS 14 HG2 0.02 0.01 -0.12 -0.04 1.46 1.33 2ytrA20 LYS 14 HG3 0.04 -0.05 -0.14 -0.04 1.46 1.27 2ytrA20 LYS 14 HD2 0.02 -0.02 -0.45 -0.04 1.69 1.21 2ytrA20 LYS 14 HD3 0.04 0.01 -0.64 -0.04 1.68 1.05 2ytrA20 LYS 14 HE2 -0.00 -0.02 -0.15 -0.04 2.99 2.78 2ytrA20 LYS 14 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 2ytrA20 CYS 15 H 0.38 0.62 0.32 -0.55 8.50 9.26 2ytrA20 CYS 15 HA 0.17 0.04 0.43 -0.75 4.58 4.46 2ytrA20 CYS 15 HB2 0.42 0.17 0.25 -0.04 2.97 3.78 2ytrA20 CYS 15 HB3 0.20 -0.41 0.28 -0.04 2.97 3.01 2ytrA20 ASN 16 H 0.05 0.15 0.24 -0.55 8.53 8.43 2ytrA20 ASN 16 HA 0.02 0.18 0.45 -0.75 4.76 4.65 2ytrA20 ASN 16 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.82 2ytrA20 ASN 16 HB3 -0.00 0.03 0.08 -0.04 2.79 2.86 2ytrA20 ASN 16 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 2ytrA20 ASN 16 HD22 -0.01 0.03 0.03 -0.04 7.74 7.74 2ytrA20 GLU 17 H -0.02 -0.05 -0.12 -0.55 8.60 7.86 2ytrA20 GLU 17 HA -0.10 0.13 0.40 -0.75 4.29 3.96 2ytrA20 GLU 17 HB2 -0.57 -0.15 0.11 -0.04 2.09 1.45 2ytrA20 GLU 17 HB3 -0.66 0.09 0.00 -0.04 1.99 1.39 2ytrA20 GLU 17 HG2 -0.18 0.04 0.04 -0.04 2.34 2.19 2ytrA20 GLU 17 HG3 -0.19 -0.09 0.09 -0.04 2.34 2.11 2ytrA20 CYS 18 H 0.13 -0.12 -0.13 -0.55 8.50 7.83 2ytrA20 CYS 18 HA 0.09 0.24 0.79 -0.75 4.58 4.94 2ytrA20 CYS 18 HB2 0.15 0.06 -0.06 -0.04 2.97 3.08 2ytrA20 CYS 18 HB3 0.35 0.02 -0.03 -0.04 2.97 3.26 2ytrA20 GLY 19 H 0.10 -0.19 0.01 -0.55 8.43 7.81 2ytrA20 GLY 19 HA2 0.02 0.24 0.24 -0.51 4.01 3.99 2ytrA20 GLY 19 HA3 0.01 0.21 0.90 -0.51 4.01 4.62 2ytrA20 LYS 20 H 0.01 -0.02 0.20 -0.55 8.42 8.04 2ytrA20 LYS 20 HA -0.23 0.23 0.89 -0.75 4.32 4.45 2ytrA20 LYS 20 HB2 -0.25 -0.01 0.01 -0.04 1.87 1.58 2ytrA20 LYS 20 HB3 -0.62 -0.08 0.11 -0.04 1.79 1.16 2ytrA20 LYS 20 HG2 -0.32 0.05 0.01 -0.04 1.46 1.16 2ytrA20 LYS 20 HG3 -0.48 -0.01 -0.04 -0.04 1.46 0.89 2ytrA20 LYS 20 HD2 -2.32 -0.15 -0.59 -0.04 1.69 -1.41 2ytrA20 LYS 20 HD3 -0.67 0.10 -0.09 -0.04 1.68 0.98 2ytrA20 LYS 20 HE2 -0.41 -0.04 -0.08 -0.04 2.99 2.42 2ytrA20 LYS 20 HE3 -0.72 -0.05 -0.14 -0.04 2.99 2.04 2ytrA20 ALA 21 H -0.28 0.23 0.15 -0.55 8.40 7.94 2ytrA20 ALA 21 HA -0.07 0.03 0.75 -0.75 4.34 4.30 2ytrA20 ALA 21 HB3 -0.07 0.04 0.07 -0.04 1.41 1.40 2ytrA20 PHE 22 H 0.23 0.15 0.04 -0.55 8.34 8.21 2ytrA20 PHE 22 HA -0.02 0.23 0.85 -0.75 4.62 4.93 2ytrA20 PHE 22 HB2 0.01 0.09 -0.07 -0.04 3.15 3.14 2ytrA20 PHE 22 HB3 -0.01 -0.18 0.07 -0.04 3.06 2.90 2ytrA20 PHE 22 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 2ytrA20 PHE 22 HE2 -0.09 -0.09 0.07 -0.04 7.38 7.24 2ytrA20 PHE 22 HZ -0.99 -0.05 0.03 -0.04 7.32 6.28 2ytrA20 SER 23 H 0.16 0.05 0.15 -0.55 8.46 8.27 2ytrA20 SER 23 HA 0.05 0.27 0.65 -0.75 4.49 4.70 2ytrA20 SER 23 HB2 0.04 -0.10 0.16 -0.04 3.95 4.01 2ytrA20 SER 23 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 2ytrA20 GLN 24 H 0.04 0.00 0.14 -0.55 8.47 8.10 2ytrA20 GLN 24 HA -0.14 0.33 0.88 -0.75 4.36 4.68 2ytrA20 GLN 24 HB2 -0.04 0.10 -0.07 -0.04 2.15 2.09 2ytrA20 GLN 24 HB3 -0.06 -0.16 0.03 -0.04 2.02 1.79 2ytrA20 GLN 24 HG2 -0.11 -0.16 0.13 -0.04 2.40 2.21 2ytrA20 GLN 24 HG3 -0.15 0.13 0.17 -0.04 2.39 2.50 2ytrA20 GLN 24 HE21 -0.07 -0.04 0.05 -0.04 6.97 6.87 2ytrA20 GLN 24 HE22 -0.04 0.06 0.02 -0.04 7.69 7.69 2ytrA20 THR 25 H -0.27 0.23 0.15 -0.55 8.28 7.85 2ytrA20 THR 25 HA -0.12 0.16 0.41 -0.75 4.39 4.08 2ytrA20 THR 25 HB -0.12 -0.02 0.11 -0.04 4.32 4.25 2ytrA20 THR 25 HG23 0.02 0.01 0.00 -0.04 1.22 1.22 2ytrA20 SER 26 H -0.09 0.09 -0.11 -0.55 8.46 7.81 2ytrA20 SER 26 HA -0.06 0.09 0.36 -0.75 4.49 4.12 2ytrA20 SER 26 HB2 -0.05 0.04 0.10 -0.04 3.95 4.00 2ytrA20 SER 26 HB3 -0.04 -0.06 0.05 -0.04 3.93 3.84 2ytrA20 LYS 27 H -0.06 0.03 -0.29 -0.55 8.42 7.54 2ytrA20 LYS 27 HA -0.03 0.08 0.34 -0.75 4.32 3.95 2ytrA20 LYS 27 HB2 0.06 0.05 0.17 -0.04 1.87 2.10 2ytrA20 LYS 27 HB3 0.24 0.08 0.02 -0.04 1.79 2.08 2ytrA20 LYS 27 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 2ytrA20 LYS 27 HG3 0.07 -0.08 0.10 -0.04 1.46 1.51 2ytrA20 LYS 27 HD2 0.06 0.04 0.04 -0.04 1.69 1.78 2ytrA20 LYS 27 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2ytrA20 LYS 27 HE2 0.19 0.00 0.03 -0.04 2.99 3.17 2ytrA20 LYS 27 HE3 0.09 0.06 0.01 -0.04 2.99 3.11 2ytrA20 LEU 28 H -0.34 0.32 -0.23 -0.55 8.37 7.58 2ytrA20 LEU 28 HA -2.77 0.01 0.39 -0.75 4.35 1.23 2ytrA20 LEU 28 HB2 -0.33 0.15 0.17 -0.04 1.64 1.58 2ytrA20 LEU 28 HB3 -0.22 0.13 0.27 -0.04 1.64 1.77 2ytrA20 LEU 28 HG -0.13 -0.03 -0.34 -0.04 1.64 1.09 2ytrA20 LEU 28 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.87 2ytrA20 LEU 28 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 2ytrA20 ALA 29 H -0.19 0.53 -0.02 -0.55 8.40 8.17 2ytrA20 ALA 29 HA -0.05 0.00 0.40 -0.75 4.34 3.94 2ytrA20 ALA 29 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 2ytrA20 ARG 30 H -0.08 0.56 0.02 -0.55 8.46 8.40 2ytrA20 ARG 30 HA -0.02 -0.01 0.31 -0.75 4.34 3.86 2ytrA20 ARG 30 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.91 2ytrA20 ARG 30 HB3 -0.01 0.12 0.06 -0.04 1.80 1.93 2ytrA20 ARG 30 HG2 0.03 0.02 -0.07 -0.04 1.67 1.60 2ytrA20 ARG 30 HG3 -0.00 -0.01 0.09 -0.04 1.67 1.70 2ytrA20 ARG 30 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2ytrA20 ARG 30 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 2ytrA20 HIS 31 H -0.04 0.28 -0.92 -0.55 8.41 7.19 2ytrA20 HIS 31 HA 0.02 0.09 0.72 -0.75 4.63 4.71 2ytrA20 HIS 31 HB2 0.28 -0.04 0.06 -0.04 3.26 3.52 2ytrA20 HIS 31 HB3 -0.12 0.21 0.23 -0.04 3.20 3.48 2ytrA20 HIS 31 HD2 0.23 0.01 -0.05 -0.04 6.97 7.11 2ytrA20 HIS 31 HE1 0.05 0.02 -0.05 -0.04 7.75 7.73 2ytrA20 GLN 32 H 0.09 0.69 0.34 -0.55 8.47 9.04 2ytrA20 GLN 32 HA 0.17 -0.05 0.40 -0.75 4.36 4.12 2ytrA20 GLN 32 HB2 0.04 0.07 0.16 -0.04 2.15 2.37 2ytrA20 GLN 32 HB3 0.11 -0.04 0.10 -0.04 2.02 2.15 2ytrA20 GLN 32 HG2 0.28 -0.12 0.10 -0.04 2.40 2.61 2ytrA20 GLN 32 HG3 0.09 0.28 0.03 -0.04 2.39 2.76 2ytrA20 GLN 32 HE21 0.05 0.02 -0.02 -0.04 6.97 6.97 2ytrA20 GLN 32 HE22 0.10 -0.12 0.02 -0.04 7.69 7.65 2ytrA20 ARG 33 H -0.06 0.34 -1.07 -0.55 8.46 7.12 2ytrA20 ARG 33 HA -0.03 -0.01 0.31 -0.75 4.34 3.86 2ytrA20 ARG 33 HB2 -0.05 0.11 -0.03 -0.04 1.90 1.89 2ytrA20 ARG 33 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.74 2ytrA20 ARG 33 HG2 -0.03 0.18 -0.24 -0.04 1.67 1.54 2ytrA20 ARG 33 HG3 -0.02 -0.08 -0.02 -0.04 1.67 1.50 2ytrA20 ARG 33 HD2 -0.02 -0.07 -0.18 -0.04 3.22 2.91 2ytrA20 ARG 33 HD3 -0.02 -0.09 -0.37 -0.04 3.22 2.70 2ytrA20 ILE 34 H -0.26 0.63 -0.45 -0.55 8.25 7.62 2ytrA20 ILE 34 HA -0.13 0.15 0.75 -0.75 4.18 4.20 2ytrA20 ILE 34 HB -0.19 -0.05 0.15 -0.04 1.89 1.76 2ytrA20 ILE 34 HG12 -0.51 -0.04 -0.24 -0.04 1.49 0.67 2ytrA20 ILE 34 HG13 -0.47 -0.07 -0.03 -0.04 1.21 0.59 2ytrA20 ILE 34 HG23 -0.27 -0.03 0.07 -0.04 0.93 0.66 2ytrA20 ILE 34 HD13 -1.27 -0.04 -0.16 -0.04 0.88 -0.63 2ytrA20 HIS 35 H -0.07 0.67 -0.21 -0.55 8.41 8.25 2ytrA20 HIS 35 HA -0.02 0.15 0.75 -0.75 4.63 4.76 2ytrA20 HIS 35 HB2 -0.01 0.19 0.21 -0.04 3.26 3.61 2ytrA20 HIS 35 HB3 0.01 -0.05 0.23 -0.04 3.20 3.34 2ytrA20 HIS 35 HD2 0.10 -0.04 0.06 -0.04 6.97 7.04 2ytrA20 HIS 35 HE1 0.07 0.05 -0.11 -0.04 7.75 7.71 2ytrA20 THR 36 H -0.00 0.26 -0.55 -0.55 8.28 7.43 2ytrA20 THR 36 HA 0.03 0.10 0.78 -0.75 4.39 4.55 2ytrA20 THR 36 HB 0.02 0.02 -0.15 -0.04 4.32 4.17 2ytrA20 THR 36 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 2ytrA20 GLY 37 H 0.01 0.16 0.08 -0.55 8.43 8.13 2ytrA20 GLY 37 HA2 -0.00 0.16 0.87 -0.51 4.01 4.53 2ytrA20 GLY 37 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 2ytrA20 GLU 38 H -0.00 0.15 0.21 -0.55 8.60 8.40 2ytrA20 GLU 38 HA -0.00 0.20 0.95 -0.75 4.29 4.68 2ytrA20 GLU 38 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.14 2ytrA20 GLU 38 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 2ytrA20 GLU 38 HG2 -0.00 0.04 -0.30 -0.04 2.34 2.04 2ytrA20 GLU 38 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2ytrA20 LYS 39 H -0.00 0.09 0.24 -0.55 8.42 8.19 2ytrA20 LYS 39 HA -0.00 0.26 0.90 -0.75 4.32 4.72 2ytrA20 LYS 39 HB2 -0.00 -0.16 0.10 -0.04 1.87 1.76 2ytrA20 LYS 39 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 2ytrA20 LYS 39 HG2 -0.00 -0.01 0.12 -0.04 1.46 1.53 2ytrA20 LYS 39 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 2ytrA20 LYS 39 HD2 -0.00 0.09 -0.42 -0.04 1.69 1.32 2ytrA20 LYS 39 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.59 2ytrA20 LYS 39 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2ytrA20 LYS 39 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2ytrA20 PRO 40 HA -0.00 0.12 0.39 -0.51 4.44 4.44 2ytrA20 PRO 40 HB2 -0.00 0.03 0.01 -0.04 2.28 2.28 2ytrA20 PRO 40 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2ytrA20 PRO 40 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 2ytrA20 PRO 40 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2ytrA20 PRO 40 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 2ytrA20 PRO 40 HD3 -0.00 0.18 0.19 -0.04 3.65 3.97 2ytrA20 SER 41 H -0.00 -0.06 -0.41 -0.55 8.46 7.44 2ytrA20 SER 41 HA -0.00 -0.00 0.37 -0.75 4.49 4.10 2ytrA20 SER 41 HB2 -0.01 0.00 0.04 -0.04 3.95 3.94 2ytrA20 SER 41 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 2ytrA20 GLY 42 H -0.00 0.04 0.09 -0.55 8.43 8.01 2ytrA20 GLY 42 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.89 2ytrA20 GLY 42 HA3 -0.01 0.24 0.86 -0.51 4.01 4.59 2ytrA20 PRO 43 HA -0.00 0.11 0.43 -0.51 4.44 4.47 2ytrA20 PRO 43 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 2ytrA20 PRO 43 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 2ytrA20 PRO 43 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2ytrA20 PRO 43 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2ytrA20 PRO 43 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 2ytrA20 PRO 43 HD3 -0.00 0.08 0.19 -0.04 3.65 3.87 2ytrA20 SER 44 H -0.01 -0.05 -0.58 -0.55 8.46 7.28 2ytrA20 SER 44 HA -0.00 -0.05 0.30 -0.75 4.49 3.99 2ytrA20 SER 44 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2ytrA20 SER 44 HB3 -0.00 0.07 -0.05 -0.04 3.93 3.91 2ytrA20 SER 45 H 0.00 0.14 0.18 -0.55 8.46 8.23 2ytrA20 SER 45 HA 0.00 0.11 0.74 -0.75 4.49 4.59 2ytrA20 SER 45 HB2 0.00 0.22 -0.10 -0.04 3.95 4.03 2ytrA20 SER 45 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 2ytrA20 GLY 46 H 0.01 0.22 0.04 -0.55 8.43 8.15 2ytrA20 GLY 46 HA2 0.01 0.12 0.27 -0.51 4.01 3.90 2ytrA20 GLY 46 HA3 0.01 0.10 0.19 -0.51 4.01 3.80