============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 18 0.840 -13.107 -0.087 12.903 -99.200 -91.000 PHE 22 1.000 -2.095 -9.404 11.220 -99.200 -91.000 HIS 47 0.900 5.152 -9.994 3.569 -99.200 -91.000 HIS 62 0.900 4.111 -19.232 19.856 -99.200 -91.000 HIS 67 0.900 -2.394 -10.922 25.707 -99.200 -91.000 HIS 77 0.900 4.202 4.035 12.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y7nA20 GLU 7 H -0.00 0.04 -0.08 -0.55 8.60 8.02 1y7nA20 GLU 7 HA -0.00 -0.08 0.13 -0.75 4.29 3.58 1y7nA20 GLU 7 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 1y7nA20 GLU 7 HB3 -0.00 -0.05 -0.03 -0.04 1.99 1.87 1y7nA20 GLU 7 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1y7nA20 GLU 7 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.28 1y7nA20 THR 8 H -0.00 0.21 -0.16 -0.55 8.28 7.78 1y7nA20 THR 8 HA -0.00 0.04 0.29 -0.75 4.39 3.96 1y7nA20 THR 8 HB -0.00 0.01 0.08 -0.04 4.32 4.37 1y7nA20 THR 8 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 1y7nA20 MET 9 H -0.00 0.13 -0.08 -0.55 8.47 7.97 1y7nA20 MET 9 HA -0.01 0.11 0.51 -0.75 4.52 4.38 1y7nA20 MET 9 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.13 1y7nA20 MET 9 HB3 -0.01 -0.04 0.04 -0.04 2.03 1.98 1y7nA20 MET 9 HG2 -0.01 0.06 -0.24 -0.04 2.63 2.39 1y7nA20 MET 9 HG3 -0.01 0.01 -0.01 -0.04 2.56 2.52 1y7nA20 MET 9 HE3 -0.00 0.01 -0.04 -0.04 2.10 2.02 1y7nA20 GLY 10 H -0.02 0.07 -0.26 -0.55 8.43 7.67 1y7nA20 GLY 10 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1y7nA20 GLY 10 HA3 -0.02 0.10 0.33 -0.51 4.01 3.92 1y7nA20 ASN 11 H -0.02 0.14 0.02 -0.55 8.53 8.13 1y7nA20 ASN 11 HA -0.02 0.00 0.40 -0.75 4.76 4.39 1y7nA20 ASN 11 HB2 -0.05 0.15 0.27 -0.04 2.88 3.21 1y7nA20 ASN 11 HB3 -0.05 0.03 0.12 -0.04 2.79 2.84 1y7nA20 ASN 11 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.95 1y7nA20 ASN 11 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 1y7nA20 VAL 12 H -0.01 0.20 0.10 -0.55 8.24 7.97 1y7nA20 VAL 12 HA -0.03 0.42 1.14 -0.75 4.13 4.91 1y7nA20 VAL 12 HB -0.00 -0.00 0.06 -0.04 2.12 2.13 1y7nA20 VAL 12 HG13 0.01 0.00 -0.26 -0.04 0.97 0.67 1y7nA20 VAL 12 HG23 -0.01 -0.05 -0.32 -0.04 0.95 0.52 1y7nA20 THR 13 H 0.00 1.01 0.36 -0.55 8.28 9.10 1y7nA20 THR 13 HA 0.03 0.11 0.93 -0.75 4.39 4.71 1y7nA20 THR 13 HB 0.14 0.06 0.15 -0.04 4.32 4.63 1y7nA20 THR 13 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 1y7nA20 THR 14 H 0.02 0.19 0.12 -0.55 8.28 8.06 1y7nA20 THR 14 HA 0.02 0.17 0.97 -0.75 4.39 4.80 1y7nA20 THR 14 HB 0.02 0.00 0.10 -0.04 4.32 4.40 1y7nA20 THR 14 HG23 0.05 0.02 -0.11 -0.04 1.22 1.15 1y7nA20 VAL 15 H 0.00 0.84 0.42 -0.55 8.24 8.96 1y7nA20 VAL 15 HA -0.03 0.30 0.88 -0.75 4.13 4.52 1y7nA20 VAL 15 HB -0.04 -0.12 -0.01 -0.04 2.12 1.91 1y7nA20 VAL 15 HG13 -0.08 0.00 -0.44 -0.04 0.97 0.41 1y7nA20 VAL 15 HG23 -0.07 0.03 -0.37 -0.04 0.95 0.50 1y7nA20 LEU 16 H -0.05 0.55 0.20 -0.55 8.37 8.52 1y7nA20 LEU 16 HA -0.10 0.49 1.16 -0.75 4.35 5.15 1y7nA20 LEU 16 HB2 -0.13 -0.03 -0.08 -0.04 1.64 1.36 1y7nA20 LEU 16 HB3 -0.09 0.03 0.15 -0.04 1.64 1.69 1y7nA20 LEU 16 HG -0.15 0.03 -0.34 -0.04 1.64 1.14 1y7nA20 LEU 16 HD13 -0.57 0.03 -0.31 -0.04 0.93 0.04 1y7nA20 LEU 16 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 1y7nA20 ILE 17 H -0.05 0.60 0.18 -0.55 8.25 8.44 1y7nA20 ILE 17 HA -0.01 0.15 0.91 -0.75 4.18 4.48 1y7nA20 ILE 17 HB 0.04 -0.01 0.03 -0.04 1.89 1.91 1y7nA20 ILE 17 HG12 0.01 0.00 -0.18 -0.04 1.49 1.28 1y7nA20 ILE 17 HG13 0.15 -0.05 -0.11 -0.04 1.21 1.16 1y7nA20 ILE 17 HG23 0.05 0.01 -0.26 -0.04 0.93 0.69 1y7nA20 ILE 17 HD13 0.06 0.01 -0.27 -0.04 0.88 0.63 1y7nA20 ARG 18 H -0.03 0.24 0.06 -0.55 8.46 8.18 1y7nA20 ARG 18 HA -0.05 0.46 1.13 -0.75 4.34 5.13 1y7nA20 ARG 18 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 1y7nA20 ARG 18 HB3 -0.07 -0.02 -0.02 -0.04 1.80 1.65 1y7nA20 ARG 18 HG2 -0.06 0.00 -0.02 -0.04 1.67 1.55 1y7nA20 ARG 18 HG3 -0.07 -0.01 -0.36 -0.04 1.67 1.19 1y7nA20 ARG 18 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.04 1y7nA20 ARG 18 HD3 -0.05 0.03 -0.05 -0.04 3.22 3.11 1y7nA20 ARG 19 H -0.04 0.66 0.02 -0.55 8.46 8.54 1y7nA20 ARG 19 HA -0.12 0.20 0.90 -0.75 4.34 4.57 1y7nA20 ARG 19 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.73 1y7nA20 ARG 19 HB3 -0.00 -0.08 0.16 -0.04 1.80 1.83 1y7nA20 ARG 19 HG2 0.02 -0.16 -0.23 -0.04 1.67 1.26 1y7nA20 ARG 19 HG3 0.06 0.06 0.03 -0.04 1.67 1.78 1y7nA20 ARG 19 HD2 0.05 -0.17 -0.02 -0.04 3.22 3.04 1y7nA20 ARG 19 HD3 0.04 0.34 0.19 -0.04 3.22 3.75 1y7nA20 PRO 20 HA -0.12 0.05 0.44 -0.51 4.44 4.29 1y7nA20 PRO 20 HB2 -0.28 -0.05 0.12 -0.04 2.28 2.02 1y7nA20 PRO 20 HB3 -0.18 0.03 0.08 -0.04 2.02 1.91 1y7nA20 PRO 20 HG2 -1.42 0.03 0.09 -0.04 2.03 0.69 1y7nA20 PRO 20 HG3 -0.40 0.05 0.04 -0.04 2.03 1.67 1y7nA20 PRO 20 HD2 -0.95 0.09 0.26 -0.04 3.68 3.04 1y7nA20 PRO 20 HD3 -0.42 0.33 0.13 -0.04 3.65 3.65 1y7nA20 ASP 21 H 0.03 0.24 0.05 -0.55 8.40 8.17 1y7nA20 ASP 21 HA 0.04 0.22 0.46 -0.75 4.63 4.60 1y7nA20 ASP 21 HB2 0.05 0.00 0.18 -0.04 2.71 2.90 1y7nA20 ASP 21 HB3 0.06 0.12 -0.22 -0.04 2.70 2.62 1y7nA20 LEU 22 H 0.06 0.16 0.12 -0.55 8.37 8.16 1y7nA20 LEU 22 HA 0.05 0.29 0.29 -0.75 4.35 4.23 1y7nA20 LEU 22 HB2 0.03 -0.07 0.06 -0.04 1.64 1.62 1y7nA20 LEU 22 HB3 0.02 0.06 0.10 -0.04 1.64 1.79 1y7nA20 LEU 22 HG 0.03 -0.10 0.05 -0.04 1.64 1.59 1y7nA20 LEU 22 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1y7nA20 LEU 22 HD23 0.03 0.11 -0.18 -0.04 0.89 0.82 1y7nA20 ARG 23 H 0.09 -0.00 -0.33 -0.55 8.46 7.66 1y7nA20 ARG 23 HA -0.02 0.09 0.45 -0.75 4.34 4.11 1y7nA20 ARG 23 HB2 0.02 -0.02 -0.06 -0.04 1.90 1.80 1y7nA20 ARG 23 HB3 -0.10 0.02 0.02 -0.04 1.80 1.70 1y7nA20 ARG 23 HG2 0.03 -0.07 0.01 -0.04 1.67 1.59 1y7nA20 ARG 23 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 1y7nA20 ARG 23 HD2 -0.03 0.02 0.02 -0.04 3.22 3.18 1y7nA20 ARG 23 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1y7nA20 TYR 24 H 0.24 0.25 -0.43 -0.55 8.29 7.80 1y7nA20 TYR 24 HA -0.00 0.08 0.85 -0.75 4.56 4.73 1y7nA20 TYR 24 HB2 0.00 0.12 0.25 -0.04 3.06 3.39 1y7nA20 TYR 24 HB3 0.01 0.03 0.06 -0.04 2.98 3.04 1y7nA20 TYR 24 HD2 0.00 -0.04 0.03 -0.04 7.15 7.10 1y7nA20 TYR 24 HE2 0.00 0.00 0.00 -0.04 6.85 6.82 1y7nA20 GLN 25 H 0.02 0.13 0.09 -0.55 8.47 8.17 1y7nA20 GLN 25 HA 0.02 0.34 0.95 -0.75 4.36 4.91 1y7nA20 GLN 25 HB2 -0.01 -0.04 0.05 -0.04 2.15 2.10 1y7nA20 GLN 25 HB3 -0.04 -0.12 0.08 -0.04 2.02 1.90 1y7nA20 GLN 25 HG2 -0.01 0.18 -0.04 -0.04 2.40 2.49 1y7nA20 GLN 25 HG3 -0.02 0.07 -0.11 -0.04 2.39 2.29 1y7nA20 GLN 25 HE21 -0.04 0.05 0.04 -0.04 6.97 6.98 1y7nA20 GLN 25 HE22 -0.04 -0.04 0.01 -0.04 7.69 7.58 1y7nA20 LEU 26 H -0.05 0.23 0.13 -0.55 8.37 8.14 1y7nA20 LEU 26 HA 0.08 0.10 0.30 -0.75 4.35 4.07 1y7nA20 LEU 26 HB2 -0.41 -0.10 0.21 -0.04 1.64 1.29 1y7nA20 LEU 26 HB3 -0.24 -0.04 0.04 -0.04 1.64 1.36 1y7nA20 LEU 26 HG -0.39 -0.04 -0.01 -0.04 1.64 1.16 1y7nA20 LEU 26 HD13 0.05 0.09 0.01 -0.04 0.93 1.05 1y7nA20 LEU 26 HD23 -0.15 0.02 -0.03 -0.04 0.89 0.70 1y7nA20 GLY 27 H -0.10 0.20 -0.02 -0.55 8.43 7.97 1y7nA20 GLY 27 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 1y7nA20 GLY 27 HA3 0.07 0.11 0.94 -0.51 4.01 4.62 1y7nA20 PHE 28 H -0.13 0.07 -0.11 -0.55 8.34 7.61 1y7nA20 PHE 28 HA 0.00 0.24 1.02 -0.75 4.62 5.13 1y7nA20 PHE 28 HB2 0.00 0.17 0.04 -0.04 3.15 3.32 1y7nA20 PHE 28 HB3 -0.00 -0.05 -0.11 -0.04 3.06 2.85 1y7nA20 PHE 28 HD2 0.01 -0.01 -0.30 -0.04 7.28 6.93 1y7nA20 PHE 28 HE2 0.02 0.02 -0.13 -0.04 7.38 7.25 1y7nA20 PHE 28 HZ 0.02 0.04 -0.09 -0.04 7.32 7.25 1y7nA20 SER 29 H 0.15 0.53 0.19 -0.55 8.46 8.78 1y7nA20 SER 29 HA -0.05 0.19 0.92 -0.75 4.49 4.79 1y7nA20 SER 29 HB2 0.01 0.04 -0.06 -0.04 3.95 3.90 1y7nA20 SER 29 HB3 0.05 -0.10 0.13 -0.04 3.93 3.97 1y7nA20 VAL 30 H 0.00 0.24 0.12 -0.55 8.24 8.05 1y7nA20 VAL 30 HA 0.14 0.31 1.05 -0.75 4.13 4.88 1y7nA20 VAL 30 HB 0.17 0.02 -0.06 -0.04 2.12 2.21 1y7nA20 VAL 30 HG13 0.13 -0.04 -0.30 -0.04 0.97 0.73 1y7nA20 VAL 30 HG23 0.37 0.01 -0.43 -0.04 0.95 0.85 1y7nA20 GLN 31 H 0.07 0.89 0.26 -0.55 8.47 9.14 1y7nA20 GLN 31 HA 0.05 0.11 0.81 -0.75 4.36 4.58 1y7nA20 GLN 31 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1y7nA20 GLN 31 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 1y7nA20 GLN 31 HG2 0.02 0.04 -0.01 -0.04 2.40 2.41 1y7nA20 GLN 31 HG3 0.03 -0.07 -0.36 -0.04 2.39 1.94 1y7nA20 GLN 31 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1y7nA20 GLN 31 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 1y7nA20 ASN 32 H 0.04 0.19 0.09 -0.55 8.53 8.31 1y7nA20 ASN 32 HA 0.05 -0.02 0.37 -0.75 4.76 4.40 1y7nA20 ASN 32 HB2 -0.03 0.19 -0.25 -0.04 2.88 2.75 1y7nA20 ASN 32 HB3 -0.02 0.07 0.21 -0.04 2.79 3.01 1y7nA20 ASN 32 HD21 -0.07 0.07 -0.08 -0.04 7.03 6.91 1y7nA20 ASN 32 HD22 -0.15 0.01 -0.02 -0.04 7.74 7.54 1y7nA20 GLY 33 H 0.08 -0.01 -0.61 -0.55 8.43 7.34 1y7nA20 GLY 33 HA2 0.09 -0.02 0.25 -0.51 4.01 3.82 1y7nA20 GLY 33 HA3 0.06 0.30 0.83 -0.51 4.01 4.69 1y7nA20 ILE 34 H 0.05 0.50 -0.23 -0.55 8.25 8.02 1y7nA20 ILE 34 HA 0.05 0.29 1.10 -0.75 4.18 4.87 1y7nA20 ILE 34 HB 0.03 0.05 0.08 -0.04 1.89 2.01 1y7nA20 ILE 34 HG12 0.02 0.06 -0.07 -0.04 1.49 1.45 1y7nA20 ILE 34 HG13 0.02 -0.07 -0.18 -0.04 1.21 0.94 1y7nA20 ILE 34 HG23 0.04 0.01 -0.25 -0.04 0.93 0.69 1y7nA20 ILE 34 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 1y7nA20 ILE 35 H 0.06 0.82 0.38 -0.55 8.25 8.97 1y7nA20 ILE 35 HA 0.16 0.09 0.67 -0.75 4.18 4.36 1y7nA20 ILE 35 HB 0.01 -0.03 0.30 -0.04 1.89 2.13 1y7nA20 ILE 35 HG12 -0.13 -0.07 -0.10 -0.04 1.49 1.15 1y7nA20 ILE 35 HG13 0.01 0.07 0.09 -0.04 1.21 1.34 1y7nA20 ILE 35 HG23 0.03 -0.04 -0.34 -0.04 0.93 0.54 1y7nA20 ILE 35 HD13 -0.23 -0.02 -0.07 -0.04 0.88 0.53 1y7nA20 CYS 36 H 0.10 0.78 0.52 -0.55 8.50 9.35 1y7nA20 CYS 36 HA 0.04 0.11 0.64 -0.75 4.58 4.62 1y7nA20 CYS 36 HB2 0.04 0.03 0.04 -0.04 2.97 3.03 1y7nA20 CYS 36 HB3 0.05 0.00 0.06 -0.04 2.97 3.04 1y7nA20 SER 37 H 0.09 0.26 0.24 -0.55 8.46 8.51 1y7nA20 SER 37 HA 0.04 0.21 0.73 -0.75 4.49 4.71 1y7nA20 SER 37 HB2 0.04 -0.10 -0.02 -0.04 3.95 3.83 1y7nA20 SER 37 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 1y7nA20 LEU 38 H 0.04 0.29 0.14 -0.55 8.37 8.29 1y7nA20 LEU 38 HA 0.11 0.10 0.79 -0.75 4.35 4.59 1y7nA20 LEU 38 HB2 0.02 0.01 -0.30 -0.04 1.64 1.33 1y7nA20 LEU 38 HB3 0.01 0.00 -0.04 -0.04 1.64 1.58 1y7nA20 LEU 38 HG 0.02 0.02 -0.38 -0.04 1.64 1.26 1y7nA20 LEU 38 HD13 0.06 -0.06 -0.20 -0.04 0.93 0.69 1y7nA20 LEU 38 HD23 -0.03 0.04 -0.07 -0.04 0.89 0.78 1y7nA20 MET 39 H 0.07 0.36 0.12 -0.55 8.47 8.47 1y7nA20 MET 39 HA 0.02 0.09 0.77 -0.75 4.52 4.65 1y7nA20 MET 39 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 1y7nA20 MET 39 HB3 0.04 -0.15 0.25 -0.04 2.03 2.13 1y7nA20 MET 39 HG2 0.02 -0.01 -0.50 -0.04 2.63 2.10 1y7nA20 MET 39 HG3 0.01 0.04 -0.01 -0.04 2.56 2.57 1y7nA20 MET 39 HE3 0.00 0.03 -0.11 -0.04 2.10 1.98 1y7nA20 ARG 40 H 0.01 0.21 0.21 -0.55 8.46 8.34 1y7nA20 ARG 40 HA 0.01 0.05 0.53 -0.75 4.34 4.18 1y7nA20 ARG 40 HB2 0.01 0.05 0.15 -0.04 1.90 2.06 1y7nA20 ARG 40 HB3 0.01 0.01 0.19 -0.04 1.80 1.97 1y7nA20 ARG 40 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 1y7nA20 ARG 40 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1y7nA20 ARG 40 HD2 0.01 0.01 -0.25 -0.04 3.22 2.95 1y7nA20 ARG 40 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1y7nA20 GLY 41 H 0.01 0.17 0.22 -0.55 8.43 8.29 1y7nA20 GLY 41 HA2 0.01 0.03 0.35 -0.51 4.01 3.90 1y7nA20 GLY 41 HA3 0.01 0.17 0.72 -0.51 4.01 4.40 1y7nA20 GLY 42 H 0.03 0.26 -0.33 -0.55 8.43 7.85 1y7nA20 GLY 42 HA2 0.04 0.18 0.54 -0.51 4.01 4.27 1y7nA20 GLY 42 HA3 0.05 0.00 0.34 -0.51 4.01 3.89 1y7nA20 ILE 43 H 0.08 0.28 0.22 -0.55 8.25 8.27 1y7nA20 ILE 43 HA 0.05 0.12 0.57 -0.75 4.18 4.16 1y7nA20 ILE 43 HB 0.05 -0.05 -0.03 -0.04 1.89 1.82 1y7nA20 ILE 43 HG12 0.12 0.02 0.14 -0.04 1.49 1.73 1y7nA20 ILE 43 HG13 0.10 0.10 0.19 -0.04 1.21 1.56 1y7nA20 ILE 43 HG23 0.06 0.03 0.10 -0.04 0.93 1.07 1y7nA20 ILE 43 HD13 0.10 -0.01 -0.27 -0.04 0.88 0.66 1y7nA20 ALA 44 H 0.11 0.45 0.04 -0.55 8.40 8.46 1y7nA20 ALA 44 HA 0.08 0.05 0.28 -0.75 4.34 3.99 1y7nA20 ALA 44 HB3 0.24 0.02 -0.07 -0.04 1.41 1.56 1y7nA20 GLU 45 H 0.04 0.16 -0.29 -0.55 8.60 7.97 1y7nA20 GLU 45 HA -0.02 0.17 0.37 -0.75 4.29 4.05 1y7nA20 GLU 45 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1y7nA20 GLU 45 HB3 0.01 0.10 0.15 -0.04 1.99 2.21 1y7nA20 GLU 45 HG2 -0.01 0.07 -0.17 -0.04 2.34 2.19 1y7nA20 GLU 45 HG3 -0.01 0.03 0.02 -0.04 2.34 2.33 1y7nA20 ARG 46 H 0.01 0.30 -0.25 -0.55 8.46 7.97 1y7nA20 ARG 46 HA -0.01 0.05 0.41 -0.75 4.34 4.04 1y7nA20 ARG 46 HB2 0.01 0.08 0.16 -0.04 1.90 2.12 1y7nA20 ARG 46 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 1y7nA20 ARG 46 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1y7nA20 ARG 46 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1y7nA20 ARG 46 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 1y7nA20 ARG 46 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 1y7nA20 GLY 47 H -0.01 0.30 -0.33 -0.55 8.43 7.85 1y7nA20 GLY 47 HA2 -0.03 0.21 0.78 -0.51 4.01 4.46 1y7nA20 GLY 47 HA3 -0.02 -0.11 0.27 -0.51 4.01 3.64 1y7nA20 GLY 48 H -0.05 0.29 -0.25 -0.55 8.43 7.88 1y7nA20 GLY 48 HA2 -0.06 0.05 0.20 -0.51 4.01 3.70 1y7nA20 GLY 48 HA3 -0.06 0.15 0.73 -0.51 4.01 4.32 1y7nA20 VAL 49 H -0.10 0.54 0.07 -0.55 8.24 8.19 1y7nA20 VAL 49 HA -0.25 0.05 0.42 -0.75 4.13 3.59 1y7nA20 VAL 49 HB -0.16 -0.03 -0.07 -0.04 2.12 1.81 1y7nA20 VAL 49 HG13 -0.71 -0.02 -0.26 -0.04 0.97 -0.06 1y7nA20 VAL 49 HG23 -0.29 -0.00 -0.10 -0.04 0.95 0.51 1y7nA20 ARG 50 H -0.38 0.19 0.11 -0.55 8.46 7.84 1y7nA20 ARG 50 HA -0.18 0.10 0.79 -0.75 4.34 4.29 1y7nA20 ARG 50 HB2 -1.05 0.01 -0.14 -0.04 1.90 0.68 1y7nA20 ARG 50 HB3 -0.26 0.01 -0.05 -0.04 1.80 1.46 1y7nA20 ARG 50 HG2 -0.30 0.20 -0.33 -0.04 1.67 1.20 1y7nA20 ARG 50 HG3 -0.21 -0.02 -0.13 -0.04 1.67 1.27 1y7nA20 ARG 50 HD2 -0.14 0.25 -0.54 -0.04 3.22 2.74 1y7nA20 ARG 50 HD3 -0.10 0.01 -0.23 -0.04 3.22 2.86 1y7nA20 VAL 51 H -0.10 0.14 0.02 -0.55 8.24 7.75 1y7nA20 VAL 51 HA -0.01 0.06 0.27 -0.75 4.13 3.70 1y7nA20 VAL 51 HB -0.01 -0.00 0.02 -0.04 2.12 2.09 1y7nA20 VAL 51 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 1y7nA20 VAL 51 HG23 0.01 -0.02 -0.33 -0.04 0.95 0.56 1y7nA20 GLY 52 H 0.05 0.75 0.31 -0.55 8.43 9.00 1y7nA20 GLY 52 HA2 0.05 0.01 0.32 -0.51 4.01 3.88 1y7nA20 GLY 52 HA3 0.08 0.12 0.65 -0.51 4.01 4.35 1y7nA20 HIS 53 H 0.12 0.11 0.14 -0.55 8.41 8.24 1y7nA20 HIS 53 HA -0.02 0.24 1.00 -0.75 4.63 5.10 1y7nA20 HIS 53 HB2 -0.06 0.30 0.10 -0.04 3.26 3.56 1y7nA20 HIS 53 HB3 -0.05 -0.10 -0.07 -0.04 3.20 2.94 1y7nA20 HIS 53 HD2 -0.02 0.15 -0.68 -0.04 6.97 6.37 1y7nA20 HIS 53 HE1 -0.03 -0.02 -0.13 -0.04 7.75 7.53 1y7nA20 ARG 54 H -0.03 0.34 0.29 -0.55 8.46 8.51 1y7nA20 ARG 54 HA 0.04 0.26 0.98 -0.75 4.34 4.86 1y7nA20 ARG 54 HB2 0.01 0.04 -0.02 -0.04 1.90 1.89 1y7nA20 ARG 54 HB3 -0.01 -0.17 0.10 -0.04 1.80 1.67 1y7nA20 ARG 54 HG2 0.01 0.01 -0.35 -0.04 1.67 1.31 1y7nA20 ARG 54 HG3 0.03 0.06 -0.13 -0.04 1.67 1.59 1y7nA20 ARG 54 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 1y7nA20 ARG 54 HD3 0.01 0.04 -0.08 -0.04 3.22 3.15 1y7nA20 ILE 55 H 0.05 0.88 0.39 -0.55 8.25 9.01 1y7nA20 ILE 55 HA 0.02 0.20 0.96 -0.75 4.18 4.61 1y7nA20 ILE 55 HB 0.07 -0.02 0.15 -0.04 1.89 2.05 1y7nA20 ILE 55 HG12 -0.03 0.01 -0.06 -0.04 1.49 1.37 1y7nA20 ILE 55 HG13 0.04 0.11 0.05 -0.04 1.21 1.37 1y7nA20 ILE 55 HG23 0.05 -0.03 -0.10 -0.04 0.93 0.81 1y7nA20 ILE 55 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 1y7nA20 ILE 56 H 0.02 0.85 0.45 -0.55 8.25 9.03 1y7nA20 ILE 56 HA 0.02 0.24 1.03 -0.75 4.18 4.71 1y7nA20 ILE 56 HB 0.01 -0.06 0.10 -0.04 1.89 1.90 1y7nA20 ILE 56 HG12 0.01 0.10 -0.18 -0.04 1.49 1.38 1y7nA20 ILE 56 HG13 0.01 -0.02 -0.18 -0.04 1.21 0.99 1y7nA20 ILE 56 HG23 0.00 0.05 -0.18 -0.04 0.93 0.75 1y7nA20 ILE 56 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1y7nA20 GLU 57 H 0.03 0.32 0.27 -0.55 8.60 8.67 1y7nA20 GLU 57 HA 0.03 0.08 1.02 -0.75 4.29 4.67 1y7nA20 GLU 57 HB2 0.02 0.06 -0.34 -0.04 2.09 1.78 1y7nA20 GLU 57 HB3 0.03 -0.07 -0.05 -0.04 1.99 1.85 1y7nA20 GLU 57 HG2 0.03 -0.03 -0.32 -0.04 2.34 1.98 1y7nA20 GLU 57 HG3 0.02 0.04 -0.47 -0.04 2.34 1.89 1y7nA20 ILE 58 H 0.04 0.74 0.37 -0.55 8.25 8.84 1y7nA20 ILE 58 HA 0.06 0.16 0.83 -0.75 4.18 4.48 1y7nA20 ILE 58 HB 0.05 -0.00 0.11 -0.04 1.89 2.01 1y7nA20 ILE 58 HG12 0.09 0.05 -0.04 -0.04 1.49 1.55 1y7nA20 ILE 58 HG13 0.06 -0.14 -0.56 -0.04 1.21 0.52 1y7nA20 ILE 58 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 1y7nA20 ILE 58 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 1y7nA20 ASN 59 H 0.08 0.50 0.10 -0.55 8.53 8.66 1y7nA20 ASN 59 HA 0.11 -0.07 0.46 -0.75 4.76 4.50 1y7nA20 ASN 59 HB2 0.05 -0.02 -0.18 -0.04 2.88 2.70 1y7nA20 ASN 59 HB3 0.03 0.11 -0.12 -0.04 2.79 2.78 1y7nA20 ASN 59 HD21 0.06 -0.02 0.02 -0.04 7.03 7.06 1y7nA20 ASN 59 HD22 0.05 0.03 0.06 -0.04 7.74 7.83 1y7nA20 GLY 60 H 0.03 0.09 -0.85 -0.55 8.43 7.16 1y7nA20 GLY 60 HA2 -0.02 -0.01 0.24 -0.51 4.01 3.70 1y7nA20 GLY 60 HA3 -0.03 0.22 0.81 -0.51 4.01 4.49 1y7nA20 GLN 61 H 0.02 0.48 0.26 -0.55 8.47 8.69 1y7nA20 GLN 61 HA 0.00 0.19 0.92 -0.75 4.36 4.72 1y7nA20 GLN 61 HB2 0.01 0.02 0.02 -0.04 2.15 2.15 1y7nA20 GLN 61 HB3 0.00 0.06 -0.03 -0.04 2.02 2.01 1y7nA20 GLN 61 HG2 0.02 0.16 0.12 -0.04 2.40 2.66 1y7nA20 GLN 61 HG3 0.02 -0.13 -0.06 -0.04 2.39 2.18 1y7nA20 GLN 61 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 1y7nA20 GLN 61 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 1y7nA20 SER 62 H 0.01 0.22 0.13 -0.55 8.46 8.26 1y7nA20 SER 62 HA 0.02 0.17 0.76 -0.75 4.49 4.68 1y7nA20 SER 62 HB2 0.01 0.04 0.12 -0.04 3.95 4.08 1y7nA20 SER 62 HB3 0.01 0.01 0.22 -0.04 3.93 4.13 1y7nA20 VAL 63 H 0.03 0.35 0.20 -0.55 8.24 8.26 1y7nA20 VAL 63 HA 0.02 0.20 0.74 -0.75 4.13 4.34 1y7nA20 VAL 63 HB 0.04 -0.02 0.07 -0.04 2.12 2.16 1y7nA20 VAL 63 HG13 0.03 0.07 -0.12 -0.04 0.97 0.91 1y7nA20 VAL 63 HG23 0.05 0.02 -0.35 -0.04 0.95 0.62 1y7nA20 VAL 64 H 0.02 0.20 -0.21 -0.55 8.24 7.71 1y7nA20 VAL 64 HA 0.03 0.22 0.48 -0.75 4.13 4.10 1y7nA20 VAL 64 HB 0.02 0.06 0.27 -0.04 2.12 2.43 1y7nA20 VAL 64 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.81 1y7nA20 VAL 64 HG23 0.02 0.03 0.08 -0.04 0.95 1.04 1y7nA20 ALA 65 H 0.02 0.07 -0.60 -0.55 8.40 7.34 1y7nA20 ALA 65 HA 0.02 0.20 0.72 -0.75 4.34 4.52 1y7nA20 ALA 65 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1y7nA20 THR 66 H 0.02 0.39 -0.50 -0.55 8.28 7.64 1y7nA20 THR 66 HA 0.01 0.17 0.76 -0.75 4.39 4.58 1y7nA20 THR 66 HB 0.03 0.27 0.18 -0.04 4.32 4.75 1y7nA20 THR 66 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1y7nA20 PRO 67 HA 0.00 0.11 0.46 -0.51 4.44 4.49 1y7nA20 PRO 67 HB2 -0.07 -0.24 0.07 -0.04 2.28 2.00 1y7nA20 PRO 67 HB3 -0.09 0.07 0.12 -0.04 2.02 2.09 1y7nA20 PRO 67 HG2 -0.03 0.05 0.10 -0.04 2.03 2.11 1y7nA20 PRO 67 HG3 -0.02 0.12 0.09 -0.04 2.03 2.18 1y7nA20 PRO 67 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 1y7nA20 PRO 67 HD3 -0.00 0.30 0.19 -0.04 3.65 4.10 1y7nA20 HIS 68 H 0.05 0.22 0.18 -0.55 8.41 8.31 1y7nA20 HIS 68 HA 0.03 0.18 0.28 -0.75 4.63 4.36 1y7nA20 HIS 68 HB2 0.03 -0.24 0.13 -0.04 3.26 3.14 1y7nA20 HIS 68 HB3 0.02 0.17 0.16 -0.04 3.20 3.52 1y7nA20 HIS 68 HD2 0.02 0.08 0.10 -0.04 6.97 7.13 1y7nA20 HIS 68 HE1 0.01 0.06 0.02 -0.04 7.75 7.80 1y7nA20 GLU 69 H -0.52 0.11 -0.18 -0.55 8.60 7.46 1y7nA20 GLU 69 HA 0.03 0.12 0.45 -0.75 4.29 4.13 1y7nA20 GLU 69 HB2 -0.25 0.02 0.09 -0.04 2.09 1.91 1y7nA20 GLU 69 HB3 -0.14 0.01 0.02 -0.04 1.99 1.83 1y7nA20 GLU 69 HG2 0.02 0.00 -0.12 -0.04 2.34 2.21 1y7nA20 GLU 69 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1y7nA20 LYS 70 H -0.06 0.08 -0.34 -0.55 8.42 7.55 1y7nA20 LYS 70 HA 0.04 0.07 0.39 -0.75 4.32 4.06 1y7nA20 LYS 70 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.91 1y7nA20 LYS 70 HB3 0.00 0.06 -0.08 -0.04 1.79 1.72 1y7nA20 LYS 70 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 1y7nA20 LYS 70 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1y7nA20 LYS 70 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 1y7nA20 LYS 70 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1y7nA20 LYS 70 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1y7nA20 LYS 70 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 1y7nA20 ILE 71 H 0.03 0.59 -0.27 -0.55 8.25 8.05 1y7nA20 ILE 71 HA 0.06 0.02 0.29 -0.75 4.18 3.79 1y7nA20 ILE 71 HB 0.08 0.14 0.07 -0.04 1.89 2.14 1y7nA20 ILE 71 HG12 0.05 -0.06 -0.02 -0.04 1.49 1.42 1y7nA20 ILE 71 HG13 0.05 0.24 -0.20 -0.04 1.21 1.26 1y7nA20 ILE 71 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.84 1y7nA20 ILE 71 HD13 0.07 0.03 -0.10 -0.04 0.88 0.85 1y7nA20 VAL 72 H 0.06 0.33 -0.39 -0.55 8.24 7.69 1y7nA20 VAL 72 HA 0.02 0.00 0.33 -0.75 4.13 3.73 1y7nA20 VAL 72 HB 0.03 0.19 0.20 -0.04 2.12 2.50 1y7nA20 VAL 72 HG13 -0.03 -0.02 0.01 -0.04 0.97 0.89 1y7nA20 VAL 72 HG23 0.06 0.03 0.08 -0.04 0.95 1.08 1y7nA20 HIS 73 H 0.12 0.36 -0.30 -0.55 8.41 8.03 1y7nA20 HIS 73 HA -0.01 0.04 0.33 -0.75 4.63 4.23 1y7nA20 HIS 73 HB2 -0.01 0.04 0.10 -0.04 3.26 3.34 1y7nA20 HIS 73 HB3 -0.01 0.06 0.13 -0.04 3.20 3.33 1y7nA20 HIS 73 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1y7nA20 HIS 73 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1y7nA20 ILE 74 H 0.10 0.67 -0.05 -0.55 8.25 8.42 1y7nA20 ILE 74 HA 0.05 0.05 0.41 -0.75 4.18 3.94 1y7nA20 ILE 74 HB 0.05 0.08 0.14 -0.04 1.89 2.12 1y7nA20 ILE 74 HG12 -0.00 -0.02 -0.02 -0.04 1.49 1.40 1y7nA20 ILE 74 HG13 0.01 0.03 0.02 -0.04 1.21 1.22 1y7nA20 ILE 74 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.78 1y7nA20 ILE 74 HD13 0.01 -0.03 -0.22 -0.04 0.88 0.60 1y7nA20 LEU 75 H 0.06 0.64 -0.06 -0.55 8.37 8.46 1y7nA20 LEU 75 HA 0.06 0.01 0.37 -0.75 4.35 4.04 1y7nA20 LEU 75 HB2 -0.00 0.08 0.14 -0.04 1.64 1.82 1y7nA20 LEU 75 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.51 1y7nA20 LEU 75 HG 0.11 0.13 0.05 -0.04 1.64 1.88 1y7nA20 LEU 75 HD13 0.19 -0.04 -0.13 -0.04 0.93 0.91 1y7nA20 LEU 75 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1y7nA20 SER 76 H 0.02 0.46 -0.30 -0.55 8.46 8.09 1y7nA20 SER 76 HA -0.03 -0.06 0.41 -0.75 4.49 4.06 1y7nA20 SER 76 HB2 -0.05 0.03 0.17 -0.04 3.95 4.05 1y7nA20 SER 76 HB3 0.01 0.20 0.20 -0.04 3.93 4.30 1y7nA20 ASN 77 H 0.06 0.33 -0.39 -0.55 8.53 7.99 1y7nA20 ASN 77 HA 0.04 0.05 0.57 -0.75 4.76 4.67 1y7nA20 ASN 77 HB2 0.07 0.08 0.12 -0.04 2.88 3.11 1y7nA20 ASN 77 HB3 0.04 -0.08 0.06 -0.04 2.79 2.77 1y7nA20 ASN 77 HD21 0.10 -0.05 -0.01 -0.04 7.03 7.02 1y7nA20 ASN 77 HD22 0.05 -0.03 0.00 -0.04 7.74 7.72 1y7nA20 ALA 78 H 0.04 0.28 -0.21 -0.55 8.40 7.96 1y7nA20 ALA 78 HA 0.03 0.03 0.56 -0.75 4.34 4.21 1y7nA20 ALA 78 HB3 0.05 -0.02 0.01 -0.04 1.41 1.41 1y7nA20 VAL 79 H 0.03 0.17 0.20 -0.55 8.24 8.08 1y7nA20 VAL 79 HA 0.02 0.14 0.64 -0.75 4.13 4.18 1y7nA20 VAL 79 HB 0.01 0.02 -0.24 -0.04 2.12 1.86 1y7nA20 VAL 79 HG13 0.03 0.02 -0.36 -0.04 0.97 0.61 1y7nA20 VAL 79 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 1y7nA20 GLY 80 H -0.02 0.87 0.30 -0.55 8.43 9.04 1y7nA20 GLY 80 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 1y7nA20 GLY 80 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 1y7nA20 GLU 81 H 0.01 0.12 0.14 -0.55 8.60 8.33 1y7nA20 GLU 81 HA -0.07 0.21 0.91 -0.75 4.29 4.59 1y7nA20 GLU 81 HB2 0.06 -0.01 0.19 -0.04 2.09 2.29 1y7nA20 GLU 81 HB3 -0.18 0.02 -0.02 -0.04 1.99 1.77 1y7nA20 GLU 81 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1y7nA20 GLU 81 HG3 -0.05 0.03 0.00 -0.04 2.34 2.28 1y7nA20 ILE 82 H -0.06 0.89 0.24 -0.55 8.25 8.77 1y7nA20 ILE 82 HA 0.09 0.14 0.85 -0.75 4.18 4.51 1y7nA20 ILE 82 HB 0.02 -0.06 0.11 -0.04 1.89 1.93 1y7nA20 ILE 82 HG12 0.05 0.03 -0.34 -0.04 1.49 1.19 1y7nA20 ILE 82 HG13 0.02 0.10 -0.69 -0.04 1.21 0.60 1y7nA20 ILE 82 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.73 1y7nA20 ILE 82 HD13 0.05 -0.03 -0.42 -0.04 0.88 0.43 1y7nA20 HIS 83 H 0.23 0.17 0.16 -0.55 8.41 8.43 1y7nA20 HIS 83 HA 0.00 0.35 0.89 -0.75 4.63 5.11 1y7nA20 HIS 83 HB2 0.01 -0.08 0.02 -0.04 3.26 3.17 1y7nA20 HIS 83 HB3 0.00 0.03 -0.05 -0.04 3.20 3.14 1y7nA20 HIS 83 HD2 0.01 0.16 -0.01 -0.04 6.97 7.09 1y7nA20 HIS 83 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 1y7nA20 MET 84 H 0.04 0.96 0.42 -0.55 8.47 9.34 1y7nA20 MET 84 HA 0.05 0.19 0.96 -0.75 4.52 4.97 1y7nA20 MET 84 HB2 0.03 -0.02 -0.19 -0.04 2.15 1.93 1y7nA20 MET 84 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 1y7nA20 MET 84 HG2 0.02 0.01 0.04 -0.04 2.63 2.65 1y7nA20 MET 84 HG3 0.06 -0.04 0.21 -0.04 2.56 2.75 1y7nA20 MET 84 HE3 -0.19 -0.00 -0.15 -0.04 2.10 1.71 1y7nA20 LYS 85 H 0.03 0.53 0.38 -0.55 8.42 8.80 1y7nA20 LYS 85 HA 0.02 0.23 1.03 -0.75 4.32 4.85 1y7nA20 LYS 85 HB2 0.02 -0.16 0.09 -0.04 1.87 1.78 1y7nA20 LYS 85 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 1y7nA20 LYS 85 HG2 0.03 -0.05 -0.39 -0.04 1.46 1.01 1y7nA20 LYS 85 HG3 0.02 0.00 -0.17 -0.04 1.46 1.27 1y7nA20 LYS 85 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.51 1y7nA20 LYS 85 HD3 0.04 0.06 -0.23 -0.04 1.68 1.51 1y7nA20 LYS 85 HE2 0.01 0.01 -0.12 -0.04 2.99 2.85 1y7nA20 LYS 85 HE3 0.02 0.04 -0.09 -0.04 2.99 2.92 1y7nA20 THR 86 H 0.03 0.72 0.28 -0.55 8.28 8.75 1y7nA20 THR 86 HA 0.02 0.25 1.18 -0.75 4.39 5.09 1y7nA20 THR 86 HB 0.16 0.00 -0.07 -0.04 4.32 4.37 1y7nA20 THR 86 HG23 -0.02 -0.02 -0.25 -0.04 1.22 0.89 1y7nA20 MET 87 H -0.05 0.68 0.43 -0.55 8.47 8.98 1y7nA20 MET 87 HA -0.14 0.51 1.15 -0.75 4.52 5.29 1y7nA20 MET 87 HB2 -0.06 -0.12 0.15 -0.04 2.15 2.08 1y7nA20 MET 87 HB3 -0.08 0.10 0.23 -0.04 2.03 2.25 1y7nA20 MET 87 HG2 -0.04 0.15 -0.13 -0.04 2.63 2.56 1y7nA20 MET 87 HG3 -0.03 -0.11 -0.21 -0.04 2.56 2.17 1y7nA20 MET 87 HE3 -0.03 0.03 0.01 -0.04 2.10 2.07 1y7nA20 PRO 88 HA -0.47 0.24 0.51 -0.51 4.44 4.21 1y7nA20 PRO 88 HB2 -0.09 -0.00 0.17 -0.04 2.28 2.32 1y7nA20 PRO 88 HB3 -0.12 0.07 0.17 -0.04 2.02 2.10 1y7nA20 PRO 88 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 1y7nA20 PRO 88 HG3 -0.17 0.04 0.08 -0.04 2.03 1.94 1y7nA20 PRO 88 HD2 -0.11 0.02 0.25 -0.04 3.68 3.81 1y7nA20 PRO 88 HD3 -0.15 0.51 0.46 -0.04 3.65 4.43 1y7nA20 ALA 89 H -0.13 0.12 -1.22 -0.55 8.40 6.62 1y7nA20 ALA 89 HA -0.03 -0.06 0.18 -0.75 4.34 3.68 1y7nA20 ALA 89 HB3 0.00 0.04 -0.16 -0.04 1.41 1.25 1y7nA20 ALA 90 H -0.06 0.00 -0.44 -0.55 8.40 7.35 1y7nA20 ALA 90 HA -0.02 0.21 0.43 -0.75 4.34 4.21 1y7nA20 ALA 90 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.37