============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 18 0.900 -5.628 7.215 28.453 -99.200 -91.000 TRP 20 1.040 4.843 12.235 25.839 -99.200 -91.000 TRP6 20 1.020 6.646 13.105 24.591 -99.200 -91.000 HIS 28 0.900 9.117 7.948 11.144 -99.200 -91.000 PHE 36 1.000 5.581 7.060 5.009 -99.200 -91.000 HIS 43 0.900 1.144 5.009 -2.617 -99.200 -91.000 HIS 44 0.900 -3.553 10.918 1.826 -99.200 -91.000 HIS 50 0.900 -6.357 5.290 9.474 -99.200 -91.000 PHE 52 1.000 -1.869 2.112 6.432 -99.200 -91.000 TYR 66 0.840 -13.788 5.766 -4.886 -99.200 -91.000 HIS 77 0.900 -6.181 -7.189 -1.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqmA9 GLY 1 HA2 0.00 -0.09 0.19 -0.51 4.01 3.60 2yqmA9 GLY 1 HA3 0.00 0.01 0.10 -0.51 4.01 3.61 2yqmA9 SER 2 H 0.00 0.07 0.08 -0.55 8.46 8.07 2yqmA9 SER 2 HA 0.00 0.01 0.47 -0.75 4.49 4.21 2yqmA9 SER 2 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2yqmA9 SER 2 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2yqmA9 SER 3 H 0.00 0.12 0.19 -0.55 8.46 8.23 2yqmA9 SER 3 HA 0.00 0.23 0.87 -0.75 4.49 4.83 2yqmA9 SER 3 HB2 0.00 0.10 -0.08 -0.04 3.95 3.93 2yqmA9 SER 3 HB3 0.00 -0.03 0.12 -0.04 3.93 3.98 2yqmA9 GLY 4 H 0.00 0.03 -0.10 -0.55 8.43 7.82 2yqmA9 GLY 4 HA2 0.00 0.25 0.84 -0.51 4.01 4.59 2yqmA9 GLY 4 HA3 0.00 -0.03 0.30 -0.51 4.01 3.77 2yqmA9 SER 5 H 0.00 0.17 0.03 -0.55 8.46 8.12 2yqmA9 SER 5 HA 0.00 0.19 0.80 -0.75 4.49 4.73 2yqmA9 SER 5 HB2 0.00 -0.04 0.16 -0.04 3.95 4.04 2yqmA9 SER 5 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 2yqmA9 SER 6 H 0.00 0.23 -0.06 -0.55 8.46 8.08 2yqmA9 SER 6 HA 0.00 0.18 0.84 -0.75 4.49 4.76 2yqmA9 SER 6 HB2 0.00 0.03 0.15 -0.04 3.95 4.09 2yqmA9 SER 6 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2yqmA9 GLY 7 H 0.00 0.25 -0.38 -0.55 8.43 7.75 2yqmA9 GLY 7 HA2 0.00 -0.03 0.33 -0.51 4.01 3.80 2yqmA9 GLY 7 HA3 0.00 0.17 0.51 -0.51 4.01 4.18 2yqmA9 ILE 8 H 0.00 0.13 0.09 -0.55 8.25 7.93 2yqmA9 ILE 8 HA 0.00 0.07 0.54 -0.75 4.18 4.03 2yqmA9 ILE 8 HB 0.00 0.01 0.16 -0.04 1.89 2.02 2yqmA9 ILE 8 HG12 0.00 0.04 0.02 -0.04 1.49 1.51 2yqmA9 ILE 8 HG13 0.00 -0.05 -0.01 -0.04 1.21 1.11 2yqmA9 ILE 8 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 2yqmA9 ILE 8 HD13 0.00 0.00 0.05 -0.04 0.88 0.89 2yqmA9 LYS 9 H 0.00 0.21 0.07 -0.55 8.42 8.14 2yqmA9 LYS 9 HA 0.00 0.04 0.54 -0.75 4.32 4.15 2yqmA9 LYS 9 HB2 0.00 0.07 -0.41 -0.04 1.87 1.49 2yqmA9 LYS 9 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2yqmA9 LYS 9 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 2yqmA9 LYS 9 HG3 0.00 0.02 0.00 -0.04 1.46 1.44 2yqmA9 LYS 9 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 2yqmA9 LYS 9 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 2yqmA9 LYS 9 HE2 0.00 0.06 0.01 -0.04 2.99 3.03 2yqmA9 LYS 9 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 2yqmA9 GLU 10 H 0.00 0.16 -0.03 -0.55 8.60 8.19 2yqmA9 GLU 10 HA 0.00 0.27 0.90 -0.75 4.29 4.71 2yqmA9 GLU 10 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 2yqmA9 GLU 10 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 2yqmA9 GLU 10 HG2 0.00 -0.04 0.00 -0.04 2.34 2.27 2yqmA9 GLU 10 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 2yqmA9 VAL 11 H 0.00 0.20 -0.16 -0.55 8.24 7.74 2yqmA9 VAL 11 HA 0.00 0.18 0.92 -0.75 4.13 4.47 2yqmA9 VAL 11 HB 0.00 0.02 0.05 -0.04 2.12 2.16 2yqmA9 VAL 11 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2yqmA9 VAL 11 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 2yqmA9 ASN 12 H 0.01 0.19 0.01 -0.55 8.53 8.20 2yqmA9 ASN 12 HA 0.01 0.11 0.62 -0.75 4.76 4.74 2yqmA9 ASN 12 HB2 0.01 0.10 -0.20 -0.04 2.88 2.75 2yqmA9 ASN 12 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 2yqmA9 ASN 12 HD21 0.01 0.06 0.05 -0.04 7.03 7.10 2yqmA9 ASN 12 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2yqmA9 GLN 13 H 0.01 0.22 0.10 -0.55 8.47 8.25 2yqmA9 GLN 13 HA 0.02 0.20 0.97 -0.75 4.36 4.80 2yqmA9 GLN 13 HB2 0.00 -0.07 -0.07 -0.04 2.15 1.98 2yqmA9 GLN 13 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.95 2yqmA9 GLN 13 HG2 0.00 0.06 -0.01 -0.04 2.40 2.41 2yqmA9 GLN 13 HG3 0.02 0.04 0.11 -0.04 2.39 2.52 2yqmA9 GLN 13 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2yqmA9 GLN 13 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 2yqmA9 ALA 14 H 0.04 0.22 0.18 -0.55 8.40 8.29 2yqmA9 ALA 14 HA 0.02 0.20 0.91 -0.75 4.34 4.72 2yqmA9 ALA 14 HB3 0.03 0.01 -0.06 -0.04 1.41 1.36 2yqmA9 LEU 15 H 0.04 0.27 0.15 -0.55 8.37 8.28 2yqmA9 LEU 15 HA 0.18 0.12 0.84 -0.75 4.35 4.73 2yqmA9 LEU 15 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.61 2yqmA9 LEU 15 HB3 -0.03 0.03 -0.20 -0.04 1.64 1.40 2yqmA9 LEU 15 HG 0.02 -0.01 0.10 -0.04 1.64 1.72 2yqmA9 LEU 15 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 2yqmA9 LEU 15 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2yqmA9 LYS 16 H 0.20 0.09 0.06 -0.55 8.42 8.21 2yqmA9 LYS 16 HA 0.05 0.16 0.50 -0.75 4.32 4.27 2yqmA9 LYS 16 HB2 0.04 0.02 -0.35 -0.04 1.87 1.54 2yqmA9 LYS 16 HB3 0.03 -0.01 0.06 -0.04 1.79 1.82 2yqmA9 LYS 16 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 2yqmA9 LYS 16 HG3 0.02 0.00 0.14 -0.04 1.46 1.58 2yqmA9 LYS 16 HD2 0.02 0.12 0.14 -0.04 1.69 1.93 2yqmA9 LYS 16 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2yqmA9 LYS 16 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2yqmA9 LYS 16 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 2yqmA9 GLY 17 H 0.17 0.12 -0.02 -0.55 8.43 8.15 2yqmA9 GLY 17 HA2 0.05 0.09 0.30 -0.51 4.01 3.93 2yqmA9 GLY 17 HA3 0.01 0.07 0.58 -0.51 4.01 4.17 2yqmA9 HIS 18 H -0.10 0.14 0.08 -0.55 8.41 7.99 2yqmA9 HIS 18 HA 0.03 0.05 0.38 -0.75 4.63 4.35 2yqmA9 HIS 18 HB2 0.03 0.14 -0.10 -0.04 3.26 3.29 2yqmA9 HIS 18 HB3 0.04 0.04 0.21 -0.04 3.20 3.45 2yqmA9 HIS 18 HD2 0.03 0.03 0.04 -0.04 6.97 7.02 2yqmA9 HIS 18 HE1 0.01 0.14 0.12 -0.04 7.75 7.98 2yqmA9 ALA 19 H 0.02 0.02 -0.00 -0.55 8.40 7.89 2yqmA9 ALA 19 HA 0.14 0.25 0.81 -0.75 4.34 4.79 2yqmA9 ALA 19 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.26 2yqmA9 TRP 20 H -0.12 0.19 0.12 -0.55 7.97 7.61 2yqmA9 TRP 20 HA 0.01 0.18 0.92 -0.75 4.62 4.98 2yqmA9 TRP 20 HB2 0.01 -0.01 -0.03 -0.04 3.23 3.16 2yqmA9 TRP 20 HB3 0.01 0.06 -0.04 -0.04 3.23 3.22 2yqmA9 TRP 20 HD1 0.01 0.03 0.08 -0.04 7.22 7.30 2yqmA9 TRP 20 HE1 0.00 0.03 0.04 -0.04 10.20 10.23 2yqmA9 TRP 20 HE3 0.00 -0.04 -0.19 -0.04 7.59 7.32 2yqmA9 TRP 20 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 2yqmA9 TRP 20 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.06 2yqmA9 TRP 20 HH2 -0.00 0.01 0.01 -0.04 7.19 7.17 2yqmA9 LEU 21 H 0.10 0.25 0.03 -0.55 8.37 8.21 2yqmA9 LEU 21 HA -0.18 0.15 0.86 -0.75 4.35 4.43 2yqmA9 LEU 21 HB2 -0.04 0.01 0.05 -0.04 1.64 1.62 2yqmA9 LEU 21 HB3 -0.08 0.03 -0.08 -0.04 1.64 1.47 2yqmA9 LEU 21 HG -0.23 -0.02 -0.68 -0.04 1.64 0.67 2yqmA9 LEU 21 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 2yqmA9 LEU 21 HD23 -0.21 0.01 -0.05 -0.04 0.89 0.60 2yqmA9 LYS 22 H 0.10 0.17 0.03 -0.55 8.42 8.16 2yqmA9 LYS 22 HA 0.11 0.04 0.39 -0.75 4.32 4.11 2yqmA9 LYS 22 HB2 0.09 -0.00 0.01 -0.04 1.87 1.93 2yqmA9 LYS 22 HB3 0.19 0.04 0.08 -0.04 1.79 2.05 2yqmA9 LYS 22 HG2 0.15 0.05 0.08 -0.04 1.46 1.70 2yqmA9 LYS 22 HG3 0.05 -0.04 0.17 -0.04 1.46 1.60 2yqmA9 LYS 22 HD2 0.06 -0.06 0.03 -0.04 1.69 1.68 2yqmA9 LYS 22 HD3 0.08 0.02 0.01 -0.04 1.68 1.75 2yqmA9 LYS 22 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 2yqmA9 LYS 22 HE3 0.04 -0.02 0.02 -0.04 2.99 3.00 2yqmA9 ASP 23 H 0.05 0.24 0.16 -0.55 8.40 8.31 2yqmA9 ASP 23 HA 0.03 0.04 0.82 -0.75 4.63 4.77 2yqmA9 ASP 23 HB2 0.02 0.14 0.06 -0.04 2.71 2.89 2yqmA9 ASP 23 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 2yqmA9 ASP 24 H 0.03 0.14 -0.01 -0.55 8.40 8.02 2yqmA9 ASP 24 HA 0.02 0.13 0.45 -0.75 4.63 4.47 2yqmA9 ASP 24 HB2 0.01 0.07 0.04 -0.04 2.71 2.78 2yqmA9 ASP 24 HB3 0.03 0.01 0.07 -0.04 2.70 2.76 2yqmA9 GLU 25 H 0.01 -0.10 -0.20 -0.55 8.60 7.77 2yqmA9 GLU 25 HA -0.02 0.22 0.56 -0.75 4.29 4.31 2yqmA9 GLU 25 HB2 -0.01 -0.10 -0.13 -0.04 2.09 1.81 2yqmA9 GLU 25 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 2yqmA9 GLU 25 HG2 -0.01 0.10 0.17 -0.04 2.34 2.56 2yqmA9 GLU 25 HG3 -0.00 0.00 -0.12 -0.04 2.34 2.17 2yqmA9 ALA 26 H 0.00 0.12 -0.04 -0.55 8.40 7.93 2yqmA9 ALA 26 HA 0.04 0.07 0.46 -0.75 4.34 4.16 2yqmA9 ALA 26 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.24 2yqmA9 THR 27 H 0.12 0.14 0.12 -0.55 8.28 8.11 2yqmA9 THR 27 HA 0.11 0.17 0.70 -0.75 4.39 4.62 2yqmA9 THR 27 HB 0.42 0.04 0.02 -0.04 4.32 4.76 2yqmA9 THR 27 HG23 0.14 0.02 0.06 -0.04 1.22 1.40 2yqmA9 HIS 28 H 0.27 0.08 0.06 -0.55 8.41 8.27 2yqmA9 HIS 28 HA -0.08 0.20 0.78 -0.75 4.63 4.77 2yqmA9 HIS 28 HB2 -0.02 0.04 -0.06 -0.04 3.26 3.19 2yqmA9 HIS 28 HB3 -0.10 -0.09 -0.09 -0.04 3.20 2.88 2yqmA9 HIS 28 HD2 -0.08 -0.06 -0.33 -0.04 6.97 6.46 2yqmA9 HIS 28 HE1 0.01 0.02 -0.06 -0.04 7.75 7.68 2yqmA9 CYS 29 H -0.32 0.20 0.11 -0.55 8.50 7.95 2yqmA9 CYS 29 HA 0.15 0.18 0.38 -0.75 4.58 4.54 2yqmA9 CYS 29 HB2 -0.35 0.21 0.19 -0.04 2.97 2.98 2yqmA9 CYS 29 HB3 -0.04 -0.36 0.16 -0.04 2.97 2.69 2yqmA9 ARG 30 H 0.05 0.23 0.24 -0.55 8.46 8.42 2yqmA9 ARG 30 HA 0.04 0.27 0.84 -0.75 4.34 4.73 2yqmA9 ARG 30 HB2 -0.12 0.05 0.14 -0.04 1.90 1.94 2yqmA9 ARG 30 HB3 -0.15 -0.01 0.20 -0.04 1.80 1.79 2yqmA9 ARG 30 HG2 0.04 -0.00 0.12 -0.04 1.67 1.79 2yqmA9 ARG 30 HG3 0.05 0.02 0.20 -0.04 1.67 1.89 2yqmA9 ARG 30 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 2yqmA9 ARG 30 HD3 0.04 0.02 0.06 -0.04 3.22 3.29 2yqmA9 GLN 31 H 0.13 -0.21 -0.29 -0.55 8.47 7.56 2yqmA9 GLN 31 HA 0.10 0.28 0.71 -0.75 4.36 4.71 2yqmA9 GLN 31 HB2 0.28 0.09 -0.12 -0.04 2.15 2.36 2yqmA9 GLN 31 HB3 0.17 -0.21 0.13 -0.04 2.02 2.07 2yqmA9 GLN 31 HG2 0.01 0.03 -0.18 -0.04 2.40 2.21 2yqmA9 GLN 31 HG3 0.02 0.10 0.03 -0.04 2.39 2.50 2yqmA9 GLN 31 HE21 -0.05 0.04 -0.02 -0.04 6.97 6.90 2yqmA9 GLN 31 HE22 -0.14 -0.09 0.03 -0.04 7.69 7.44 2yqmA9 CYS 32 H 0.08 -0.04 0.13 -0.55 8.50 8.12 2yqmA9 CYS 32 HA 0.01 0.25 0.55 -0.75 4.58 4.63 2yqmA9 CYS 32 HB2 -0.01 0.12 0.02 -0.04 2.97 3.06 2yqmA9 CYS 32 HB3 0.01 -0.01 0.05 -0.04 2.97 2.98 2yqmA9 GLU 33 H 0.01 -0.25 -0.20 -0.55 8.60 7.62 2yqmA9 GLU 33 HA -0.00 0.10 0.22 -0.75 4.29 3.86 2yqmA9 GLU 33 HB2 -0.01 0.02 -0.34 -0.04 2.09 1.71 2yqmA9 GLU 33 HB3 -0.02 0.22 0.20 -0.04 1.99 2.35 2yqmA9 GLU 33 HG2 -0.05 -0.03 0.05 -0.04 2.34 2.27 2yqmA9 GLU 33 HG3 -0.04 0.01 -0.03 -0.04 2.34 2.23 2yqmA9 LYS 34 H -0.12 -0.08 0.03 -0.55 8.42 7.70 2yqmA9 LYS 34 HA -0.01 0.25 0.91 -0.75 4.32 4.72 2yqmA9 LYS 34 HB2 -0.14 -0.15 -0.02 -0.04 1.87 1.52 2yqmA9 LYS 34 HB3 -0.09 0.11 -0.03 -0.04 1.79 1.74 2yqmA9 LYS 34 HG2 -0.03 0.28 -0.44 -0.04 1.46 1.22 2yqmA9 LYS 34 HG3 -0.04 -0.10 -0.23 -0.04 1.46 1.05 2yqmA9 LYS 34 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.54 2yqmA9 LYS 34 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 2yqmA9 LYS 34 HE2 -0.02 0.10 -0.04 -0.04 2.99 2.99 2yqmA9 LYS 34 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.84 2yqmA9 GLU 35 H -0.00 0.17 0.11 -0.55 8.60 8.33 2yqmA9 GLU 35 HA -0.71 0.05 0.44 -0.75 4.29 3.32 2yqmA9 GLU 35 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 2yqmA9 GLU 35 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.95 2yqmA9 GLU 35 HG2 -0.14 0.20 -0.14 -0.04 2.34 2.21 2yqmA9 GLU 35 HG3 -0.18 -0.00 0.05 -0.04 2.34 2.16 2yqmA9 PHE 36 H -0.24 0.25 0.29 -0.55 8.34 8.10 2yqmA9 PHE 36 HA -0.06 0.02 0.58 -0.75 4.62 4.40 2yqmA9 PHE 36 HB2 -0.12 0.05 0.19 -0.04 3.15 3.24 2yqmA9 PHE 36 HB3 -0.07 0.09 0.01 -0.04 3.06 3.05 2yqmA9 PHE 36 HD2 -0.07 0.29 -0.24 -0.04 7.28 7.22 2yqmA9 PHE 36 HE2 -0.00 0.02 -0.55 -0.04 7.38 6.81 2yqmA9 PHE 36 HZ 0.00 -0.15 -0.37 -0.04 7.32 6.76 2yqmA9 SER 37 H 0.10 0.18 0.28 -0.55 8.46 8.47 2yqmA9 SER 37 HA 0.03 0.25 0.88 -0.75 4.49 4.89 2yqmA9 SER 37 HB2 0.01 0.14 -0.01 -0.04 3.95 4.04 2yqmA9 SER 37 HB3 0.02 -0.17 0.07 -0.04 3.93 3.81 2yqmA9 ILE 38 H 0.02 0.15 0.13 -0.55 8.25 8.00 2yqmA9 ILE 38 HA 0.01 0.15 0.38 -0.75 4.18 3.96 2yqmA9 ILE 38 HB 0.01 -0.06 0.12 -0.04 1.89 1.91 2yqmA9 ILE 38 HG12 0.01 -0.05 0.11 -0.04 1.49 1.51 2yqmA9 ILE 38 HG13 0.00 0.04 0.04 -0.04 1.21 1.26 2yqmA9 ILE 38 HG23 0.00 0.02 -0.04 -0.04 0.93 0.87 2yqmA9 ILE 38 HD13 -0.00 0.02 -0.03 -0.04 0.88 0.83 2yqmA9 SER 39 H 0.02 0.04 -0.04 -0.55 8.46 7.94 2yqmA9 SER 39 HA 0.02 0.14 0.43 -0.75 4.49 4.32 2yqmA9 SER 39 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 2yqmA9 SER 39 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2yqmA9 ARG 40 H 0.04 -0.04 -0.56 -0.55 8.46 7.36 2yqmA9 ARG 40 HA 0.08 0.13 0.92 -0.75 4.34 4.72 2yqmA9 ARG 40 HB2 0.04 -0.05 0.11 -0.04 1.90 1.96 2yqmA9 ARG 40 HB3 0.11 0.00 0.19 -0.04 1.80 2.06 2yqmA9 ARG 40 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2yqmA9 ARG 40 HG3 0.08 -0.07 0.08 -0.04 1.67 1.72 2yqmA9 ARG 40 HD2 0.04 0.05 -0.08 -0.04 3.22 3.18 2yqmA9 ARG 40 HD3 0.03 -0.08 -0.23 -0.04 3.22 2.90 2yqmA9 ARG 41 H 0.05 0.16 -0.02 -0.55 8.46 8.10 2yqmA9 ARG 41 HA -0.04 0.21 0.56 -0.75 4.34 4.32 2yqmA9 ARG 41 HB2 -0.17 -0.02 0.02 -0.04 1.90 1.70 2yqmA9 ARG 41 HB3 -0.17 -0.04 0.18 -0.04 1.80 1.72 2yqmA9 ARG 41 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.61 2yqmA9 ARG 41 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 2yqmA9 ARG 41 HD2 -0.07 -0.07 0.03 -0.04 3.22 3.08 2yqmA9 ARG 41 HD3 -0.02 0.14 -0.06 -0.04 3.22 3.24 2yqmA9 LYS 42 H -0.29 0.17 0.16 -0.55 8.42 7.91 2yqmA9 LYS 42 HA -0.14 0.25 0.95 -0.75 4.32 4.63 2yqmA9 LYS 42 HB2 -0.33 -0.01 -0.00 -0.04 1.87 1.49 2yqmA9 LYS 42 HB3 -1.18 -0.00 -0.08 -0.04 1.79 0.49 2yqmA9 LYS 42 HG2 -0.38 -0.01 0.05 -0.04 1.46 1.08 2yqmA9 LYS 42 HG3 -0.22 0.00 0.00 -0.04 1.46 1.20 2yqmA9 LYS 42 HD2 -0.11 -0.00 -0.07 -0.04 1.69 1.47 2yqmA9 LYS 42 HD3 -0.24 -0.01 -0.09 -0.04 1.68 1.30 2yqmA9 LYS 42 HE2 -0.21 0.03 -0.02 -0.04 2.99 2.74 2yqmA9 LYS 42 HE3 -0.57 0.01 -0.04 -0.04 2.99 2.35 2yqmA9 HIS 43 H 0.10 0.58 0.35 -0.55 8.41 8.89 2yqmA9 HIS 43 HA 0.08 0.18 0.91 -0.75 4.63 5.05 2yqmA9 HIS 43 HB2 0.13 -0.03 -0.12 -0.04 3.26 3.20 2yqmA9 HIS 43 HB3 0.08 0.06 -0.04 -0.04 3.20 3.26 2yqmA9 HIS 43 HD2 0.10 -0.08 -0.54 -0.04 6.97 6.41 2yqmA9 HIS 43 HE1 0.01 0.00 -0.07 -0.04 7.75 7.65 2yqmA9 HIS 44 H 0.26 0.19 0.14 -0.55 8.41 8.46 2yqmA9 HIS 44 HA 0.07 0.29 0.99 -0.75 4.63 5.22 2yqmA9 HIS 44 HB2 0.03 -0.02 0.15 -0.04 3.26 3.38 2yqmA9 HIS 44 HB3 0.03 0.08 -0.01 -0.04 3.20 3.26 2yqmA9 HIS 44 HD2 -0.04 -0.12 -0.48 -0.04 6.97 6.28 2yqmA9 HIS 44 HE1 -0.04 0.01 -0.07 -0.04 7.75 7.61 2yqmA9 CYS 45 H 0.14 0.37 0.29 -0.55 8.50 8.76 2yqmA9 CYS 45 HA 0.13 0.22 0.56 -0.75 4.58 4.74 2yqmA9 CYS 45 HB2 0.29 0.15 0.16 -0.04 2.97 3.54 2yqmA9 CYS 45 HB3 0.19 -0.27 0.22 -0.04 2.97 3.07 2yqmA9 ARG 46 H 0.08 0.19 0.19 -0.55 8.46 8.37 2yqmA9 ARG 46 HA 0.12 0.26 0.74 -0.75 4.34 4.70 2yqmA9 ARG 46 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 2yqmA9 ARG 46 HB3 0.14 0.02 0.20 -0.04 1.80 2.12 2yqmA9 ARG 46 HG2 -0.29 -0.01 0.05 -0.04 1.67 1.39 2yqmA9 ARG 46 HG3 0.04 0.06 0.00 -0.04 1.67 1.73 2yqmA9 ARG 46 HD2 0.03 0.07 -0.02 -0.04 3.22 3.27 2yqmA9 ARG 46 HD3 -0.08 -0.08 0.07 -0.04 3.22 3.09 2yqmA9 ASN 47 H 0.11 -0.19 -0.40 -0.55 8.53 7.50 2yqmA9 ASN 47 HA 0.10 0.32 0.89 -0.75 4.76 5.31 2yqmA9 ASN 47 HB2 0.08 0.06 -0.10 -0.04 2.88 2.88 2yqmA9 ASN 47 HB3 0.08 -0.26 0.13 -0.04 2.79 2.71 2yqmA9 ASN 47 HD21 0.04 -0.10 -0.03 -0.04 7.03 6.90 2yqmA9 ASN 47 HD22 0.03 0.09 -0.04 -0.04 7.74 7.77 2yqmA9 CYS 48 H 0.12 -0.04 0.10 -0.55 8.50 8.12 2yqmA9 CYS 48 HA 0.12 0.23 0.53 -0.75 4.58 4.70 2yqmA9 CYS 48 HB2 0.12 0.11 0.00 -0.04 2.97 3.17 2yqmA9 CYS 48 HB3 0.08 0.01 0.03 -0.04 2.97 3.05 2yqmA9 GLY 49 H 0.16 -0.25 -0.20 -0.55 8.43 7.59 2yqmA9 GLY 49 HA2 0.07 0.20 0.33 -0.51 4.01 4.10 2yqmA9 GLY 49 HA3 0.04 0.18 0.43 -0.51 4.01 4.15 2yqmA9 HIS 50 H 0.16 -0.06 0.19 -0.55 8.41 8.16 2yqmA9 HIS 50 HA -0.16 0.29 0.78 -0.75 4.63 4.78 2yqmA9 HIS 50 HB2 0.12 -0.15 -0.07 -0.04 3.26 3.12 2yqmA9 HIS 50 HB3 -0.45 -0.01 0.13 -0.04 3.20 2.83 2yqmA9 HIS 50 HD2 -0.11 -0.03 0.07 -0.04 6.97 6.86 2yqmA9 HIS 50 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74 2yqmA9 ILE 51 H -0.32 0.19 0.19 -0.55 8.25 7.77 2yqmA9 ILE 51 HA -0.18 0.35 1.01 -0.75 4.18 4.60 2yqmA9 ILE 51 HB -0.16 -0.01 0.12 -0.04 1.89 1.80 2yqmA9 ILE 51 HG12 -0.26 -0.04 -0.07 -0.04 1.49 1.09 2yqmA9 ILE 51 HG13 -0.17 0.05 -0.07 -0.04 1.21 0.98 2yqmA9 ILE 51 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.64 2yqmA9 ILE 51 HD13 -0.46 0.03 -0.17 -0.04 0.88 0.24 2yqmA9 PHE 52 H 0.12 0.49 0.35 -0.55 8.34 8.75 2yqmA9 PHE 52 HA 0.22 -0.06 0.74 -0.75 4.62 4.77 2yqmA9 PHE 52 HB2 0.12 0.07 -0.10 -0.04 3.15 3.21 2yqmA9 PHE 52 HB3 0.11 -0.03 0.05 -0.04 3.06 3.15 2yqmA9 PHE 52 HD2 0.08 -0.11 -0.04 -0.04 7.28 7.16 2yqmA9 PHE 52 HE2 0.02 0.01 -0.16 -0.04 7.38 7.21 2yqmA9 PHE 52 HZ -0.08 0.08 -0.03 -0.04 7.32 7.25 2yqmA9 CYS 53 H 0.37 -0.02 0.16 -0.55 8.50 8.46 2yqmA9 CYS 53 HA 0.42 0.54 0.82 -0.75 4.58 5.60 2yqmA9 CYS 53 HB2 0.19 0.05 0.15 -0.04 2.97 3.31 2yqmA9 CYS 53 HB3 0.17 0.08 0.06 -0.04 2.97 3.23 2yqmA9 ASN 54 H 0.22 0.32 0.13 -0.55 8.53 8.65 2yqmA9 ASN 54 HA 0.19 0.17 0.24 -0.75 4.76 4.60 2yqmA9 ASN 54 HB2 0.17 0.02 0.17 -0.04 2.88 3.20 2yqmA9 ASN 54 HB3 0.09 0.02 -0.04 -0.04 2.79 2.82 2yqmA9 ASN 54 HD21 0.11 0.06 0.07 -0.04 7.03 7.22 2yqmA9 ASN 54 HD22 0.09 0.03 0.02 -0.04 7.74 7.83 2yqmA9 THR 55 H 0.09 0.03 -0.34 -0.55 8.28 7.52 2yqmA9 THR 55 HA 0.01 0.20 0.50 -0.75 4.39 4.35 2yqmA9 THR 55 HB 0.03 -0.07 -0.04 -0.04 4.32 4.20 2yqmA9 THR 55 HG23 0.00 0.03 0.03 -0.04 1.22 1.24 2yqmA9 CYS 56 H 0.10 0.19 -0.41 -0.55 8.50 7.83 2yqmA9 CYS 56 HA -0.06 0.22 0.85 -0.75 4.58 4.84 2yqmA9 CYS 56 HB2 0.22 -0.17 0.20 -0.04 2.97 3.18 2yqmA9 CYS 56 HB3 -0.13 -0.01 0.24 -0.04 2.97 3.03 2yqmA9 SER 57 H 0.00 0.25 -0.57 -0.55 8.46 7.60 2yqmA9 SER 57 HA -0.07 0.07 0.57 -0.75 4.49 4.31 2yqmA9 SER 57 HB2 0.01 0.04 -0.06 -0.04 3.95 3.90 2yqmA9 SER 57 HB3 0.16 -0.04 -0.37 -0.04 3.93 3.63 2yqmA9 SER 58 H -0.07 0.05 -0.06 -0.55 8.46 7.83 2yqmA9 SER 58 HA -0.09 0.20 0.76 -0.75 4.49 4.60 2yqmA9 SER 58 HB2 -0.06 -0.01 0.24 -0.04 3.95 4.08 2yqmA9 SER 58 HB3 -0.04 0.14 0.15 -0.04 3.93 4.14 2yqmA9 ASN 59 H -0.14 0.35 -0.58 -0.55 8.53 7.62 2yqmA9 ASN 59 HA -0.26 0.17 0.68 -0.75 4.76 4.60 2yqmA9 ASN 59 HB2 -0.40 -0.10 -0.25 -0.04 2.88 2.08 2yqmA9 ASN 59 HB3 -1.35 0.08 -0.03 -0.04 2.79 1.46 2yqmA9 ASN 59 HD21 -0.16 -0.12 -0.32 -0.04 7.03 6.39 2yqmA9 ASN 59 HD22 -0.12 0.07 -0.20 -0.04 7.74 7.45 2yqmA9 GLU 60 H -0.18 0.22 0.13 -0.55 8.60 8.22 2yqmA9 GLU 60 HA -0.01 0.17 1.05 -0.75 4.29 4.74 2yqmA9 GLU 60 HB2 -0.01 -0.03 -0.10 -0.04 2.09 1.91 2yqmA9 GLU 60 HB3 -0.01 0.11 -0.21 -0.04 1.99 1.84 2yqmA9 GLU 60 HG2 -0.05 0.03 -0.33 -0.04 2.34 1.95 2yqmA9 GLU 60 HG3 -0.07 0.01 -0.53 -0.04 2.34 1.71 2yqmA9 LEU 61 H 0.05 0.41 0.18 -0.55 8.37 8.47 2yqmA9 LEU 61 HA 0.08 0.14 0.63 -0.75 4.35 4.45 2yqmA9 LEU 61 HB2 0.19 -0.05 -0.40 -0.04 1.64 1.34 2yqmA9 LEU 61 HB3 0.06 -0.05 -0.16 -0.04 1.64 1.46 2yqmA9 LEU 61 HG 0.01 0.07 -0.09 -0.04 1.64 1.58 2yqmA9 LEU 61 HD13 -0.06 0.07 0.08 -0.04 0.93 0.97 2yqmA9 LEU 61 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 2yqmA9 ALA 62 H 0.03 0.19 0.07 -0.55 8.40 8.15 2yqmA9 ALA 62 HA 0.05 0.04 0.50 -0.75 4.34 4.17 2yqmA9 ALA 62 HB3 0.03 0.04 0.05 -0.04 1.41 1.48 2yqmA9 LEU 63 H 0.09 0.15 0.15 -0.55 8.37 8.20 2yqmA9 LEU 63 HA 0.05 0.18 0.64 -0.75 4.35 4.47 2yqmA9 LEU 63 HB2 0.17 -0.02 0.14 -0.04 1.64 1.90 2yqmA9 LEU 63 HB3 0.09 -0.11 0.10 -0.04 1.64 1.69 2yqmA9 LEU 63 HG 0.07 -0.01 -0.19 -0.04 1.64 1.47 2yqmA9 LEU 63 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 2yqmA9 LEU 63 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2yqmA9 PRO 64 HA 0.01 0.15 0.36 -0.51 4.44 4.45 2yqmA9 PRO 64 HB2 -0.00 0.03 -0.00 -0.04 2.28 2.26 2yqmA9 PRO 64 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 2yqmA9 PRO 64 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 2yqmA9 PRO 64 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2yqmA9 PRO 64 HD2 0.04 0.03 0.22 -0.04 3.68 3.92 2yqmA9 PRO 64 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 2yqmA9 SER 65 H 0.01 -0.03 -0.35 -0.55 8.46 7.54 2yqmA9 SER 65 HA -0.12 0.11 0.52 -0.75 4.49 4.25 2yqmA9 SER 65 HB2 -0.29 -0.02 0.05 -0.04 3.95 3.64 2yqmA9 SER 65 HB3 -0.28 0.01 0.05 -0.04 3.93 3.67 2yqmA9 TYR 66 H 0.11 -0.03 -0.10 -0.55 8.29 7.72 2yqmA9 TYR 66 HA 0.01 0.18 0.79 -0.75 4.56 4.78 2yqmA9 TYR 66 HB2 0.01 0.00 0.09 -0.04 3.06 3.12 2yqmA9 TYR 66 HB3 0.01 -0.02 0.11 -0.04 2.98 3.03 2yqmA9 TYR 66 HD2 0.02 -0.02 0.04 -0.04 7.15 7.15 2yqmA9 TYR 66 HE2 0.02 0.05 0.03 -0.04 6.85 6.91 2yqmA9 PRO 67 HA 0.05 0.12 0.40 -0.51 4.44 4.50 2yqmA9 PRO 67 HB2 0.04 0.01 -0.02 -0.04 2.28 2.26 2yqmA9 PRO 67 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2yqmA9 PRO 67 HG2 0.08 -0.04 0.12 -0.04 2.03 2.14 2yqmA9 PRO 67 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 2yqmA9 PRO 67 HD2 0.24 0.06 0.24 -0.04 3.68 4.18 2yqmA9 PRO 67 HD3 0.09 0.20 0.21 -0.04 3.65 4.11 2yqmA9 LYS 68 H 0.09 0.08 -0.03 -0.55 8.42 8.00 2yqmA9 LYS 68 HA 0.03 0.24 0.87 -0.75 4.32 4.71 2yqmA9 LYS 68 HB2 0.01 0.09 -0.01 -0.04 1.87 1.93 2yqmA9 LYS 68 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.74 2yqmA9 LYS 68 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 2yqmA9 LYS 68 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 2yqmA9 LYS 68 HD2 -0.00 0.02 -0.05 -0.04 1.69 1.63 2yqmA9 LYS 68 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2yqmA9 LYS 68 HE2 -0.04 -0.06 -0.08 -0.04 2.99 2.77 2yqmA9 LYS 68 HE3 -0.03 0.10 -0.31 -0.04 2.99 2.71 2yqmA9 PRO 69 HA 0.03 0.16 0.31 -0.51 4.44 4.43 2yqmA9 PRO 69 HB2 0.02 -0.00 -0.26 -0.04 2.28 2.00 2yqmA9 PRO 69 HB3 0.03 -0.07 -0.37 -0.04 2.02 1.57 2yqmA9 PRO 69 HG2 0.00 0.02 0.04 -0.04 2.03 2.06 2yqmA9 PRO 69 HG3 0.02 0.05 -0.00 -0.04 2.03 2.05 2yqmA9 PRO 69 HD2 0.01 0.08 0.17 -0.04 3.68 3.91 2yqmA9 PRO 69 HD3 0.02 0.19 0.15 -0.04 3.65 3.97 2yqmA9 VAL 70 H -0.01 0.23 0.26 -0.55 8.24 8.17 2yqmA9 VAL 70 HA -0.07 0.22 0.80 -0.75 4.13 4.32 2yqmA9 VAL 70 HB -0.14 -0.07 0.17 -0.04 2.12 2.04 2yqmA9 VAL 70 HG13 -0.31 0.04 -0.03 -0.04 0.97 0.63 2yqmA9 VAL 70 HG23 -0.10 -0.01 -0.01 -0.04 0.95 0.79 2yqmA9 ARG 71 H -0.07 0.15 0.15 -0.55 8.46 8.14 2yqmA9 ARG 71 HA -0.06 0.18 0.70 -0.75 4.34 4.41 2yqmA9 ARG 71 HB2 -0.09 -0.01 0.08 -0.04 1.90 1.84 2yqmA9 ARG 71 HB3 -0.07 -0.05 0.20 -0.04 1.80 1.83 2yqmA9 ARG 71 HG2 -0.16 -0.10 -0.10 -0.04 1.67 1.27 2yqmA9 ARG 71 HG3 -0.12 0.15 0.05 -0.04 1.67 1.70 2yqmA9 ARG 71 HD2 -0.21 -0.07 0.01 -0.04 3.22 2.91 2yqmA9 ARG 71 HD3 -0.52 -0.05 -0.00 -0.04 3.22 2.61 2yqmA9 VAL 72 H -0.03 0.61 0.40 -0.55 8.24 8.67 2yqmA9 VAL 72 HA 0.04 0.05 0.92 -0.75 4.13 4.39 2yqmA9 VAL 72 HB 0.04 -0.22 0.12 -0.04 2.12 2.03 2yqmA9 VAL 72 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 2yqmA9 VAL 72 HG23 0.07 0.06 -0.25 -0.04 0.95 0.79 2yqmA9 CYS 73 H 0.01 0.01 0.17 -0.55 8.50 8.14 2yqmA9 CYS 73 HA -0.15 0.35 0.87 -0.75 4.58 4.90 2yqmA9 CYS 73 HB2 -0.98 0.11 0.18 -0.04 2.97 2.24 2yqmA9 CYS 73 HB3 -0.07 0.06 0.07 -0.04 2.97 2.99 2yqmA9 ASP 74 H -0.24 0.37 0.02 -0.55 8.40 8.00 2yqmA9 ASP 74 HA -0.03 0.09 0.32 -0.75 4.63 4.25 2yqmA9 ASP 74 HB2 -0.12 0.04 0.08 -0.04 2.71 2.67 2yqmA9 ASP 74 HB3 -0.13 0.04 0.01 -0.04 2.70 2.57 2yqmA9 SER 75 H -0.29 0.09 -0.30 -0.55 8.46 7.41 2yqmA9 SER 75 HA -0.08 0.15 0.35 -0.75 4.49 4.16 2yqmA9 SER 75 HB2 -0.26 -0.08 0.05 -0.04 3.95 3.61 2yqmA9 SER 75 HB3 -0.07 0.06 -0.08 -0.04 3.93 3.80 2yqmA9 CYS 76 H -0.07 0.26 -0.46 -0.55 8.50 7.69 2yqmA9 CYS 76 HA -0.00 0.21 0.73 -0.75 4.58 4.76 2yqmA9 CYS 76 HB2 0.02 -0.03 0.13 -0.04 2.97 3.05 2yqmA9 CYS 76 HB3 0.03 0.07 -0.04 -0.04 2.97 2.99 2yqmA9 HIS 77 H 0.06 0.51 0.00 -0.55 8.41 8.44 2yqmA9 HIS 77 HA -0.02 0.09 0.30 -0.75 4.63 4.24 2yqmA9 HIS 77 HB2 -0.05 -0.00 -0.20 -0.04 3.26 2.97 2yqmA9 HIS 77 HB3 -0.05 -0.02 -0.01 -0.04 3.20 3.08 2yqmA9 HIS 77 HD2 -0.02 -0.04 -0.39 -0.04 6.97 6.48 2yqmA9 HIS 77 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 2yqmA9 THR 78 H 0.05 0.55 -0.03 -0.55 8.28 8.29 2yqmA9 THR 78 HA -0.04 0.08 0.38 -0.75 4.39 4.06 2yqmA9 THR 78 HB -0.01 0.05 0.01 -0.04 4.32 4.32 2yqmA9 THR 78 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2yqmA9 LEU 79 H -0.02 0.08 -0.58 -0.55 8.37 7.30 2yqmA9 LEU 79 HA -0.02 0.12 0.35 -0.75 4.35 4.04 2yqmA9 LEU 79 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 2yqmA9 LEU 79 HB3 -0.02 -0.06 0.19 -0.04 1.64 1.71 2yqmA9 LEU 79 HG -0.01 0.00 -0.32 -0.04 1.64 1.27 2yqmA9 LEU 79 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2yqmA9 LEU 79 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 2yqmA9 LEU 80 H -0.03 0.57 -0.11 -0.55 8.37 8.25 2yqmA9 LEU 80 HA -0.03 0.00 0.29 -0.75 4.35 3.86 2yqmA9 LEU 80 HB2 -0.06 0.12 0.10 -0.04 1.64 1.76 2yqmA9 LEU 80 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 2yqmA9 LEU 80 HG -0.00 -0.06 0.04 -0.04 1.64 1.58 2yqmA9 LEU 80 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 2yqmA9 LEU 80 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 2yqmA9 LEU 81 H -0.11 0.30 -0.55 -0.55 8.37 7.47 2yqmA9 LEU 81 HA -0.09 0.01 0.40 -0.75 4.35 3.92 2yqmA9 LEU 81 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 2yqmA9 LEU 81 HB3 -0.09 -0.06 -0.01 -0.04 1.64 1.43 2yqmA9 LEU 81 HG -0.34 -0.01 0.03 -0.04 1.64 1.28 2yqmA9 LEU 81 HD13 -0.44 -0.06 -0.09 -0.04 0.93 0.30 2yqmA9 LEU 81 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.74 2yqmA9 GLN 82 H -0.05 0.33 -0.55 -0.55 8.47 7.66 2yqmA9 GLN 82 HA -0.03 0.14 0.85 -0.75 4.36 4.57 2yqmA9 GLN 82 HB2 -0.02 0.06 0.19 -0.04 2.15 2.34 2yqmA9 GLN 82 HB3 -0.02 -0.09 0.12 -0.04 2.02 1.98 2yqmA9 GLN 82 HG2 -0.03 0.04 -0.39 -0.04 2.40 1.97 2yqmA9 GLN 82 HG3 -0.03 0.03 -0.03 -0.04 2.39 2.32 2yqmA9 GLN 82 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 2yqmA9 GLN 82 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.57 2yqmA9 ARG 83 H -0.02 0.30 -0.25 -0.55 8.46 7.93 2yqmA9 ARG 83 HA -0.01 0.10 0.92 -0.75 4.34 4.59 2yqmA9 ARG 83 HB2 -0.01 -0.11 0.02 -0.04 1.90 1.76 2yqmA9 ARG 83 HB3 -0.02 0.10 -0.08 -0.04 1.80 1.76 2yqmA9 ARG 83 HG2 -0.02 0.18 0.08 -0.04 1.67 1.87 2yqmA9 ARG 83 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.39 2yqmA9 ARG 83 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.08 2yqmA9 ARG 83 HD3 -0.01 -0.09 0.01 -0.04 3.22 3.09 2yqmA9 CYS 84 H -0.01 0.11 0.11 -0.55 8.50 8.17 2yqmA9 CYS 84 HA -0.01 0.01 0.36 -0.75 4.58 4.18 2yqmA9 CYS 84 HB2 -0.01 -0.05 -0.11 -0.04 2.97 2.76 2yqmA9 CYS 84 HB3 -0.01 0.19 0.19 -0.04 2.97 3.30 2yqmA9 SER 85 H -0.01 0.12 -0.03 -0.55 8.46 8.00 2yqmA9 SER 85 HA -0.01 0.22 0.78 -0.75 4.49 4.72 2yqmA9 SER 85 HB2 -0.01 0.08 -0.41 -0.04 3.95 3.58 2yqmA9 SER 85 HB3 -0.01 0.01 -0.16 -0.04 3.93 3.73 2yqmA9 SER 86 H -0.01 0.05 0.14 -0.55 8.46 8.10 2yqmA9 SER 86 HA -0.00 0.25 0.89 -0.75 4.49 4.88 2yqmA9 SER 86 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2yqmA9 SER 86 HB3 -0.00 0.05 -0.03 -0.04 3.93 3.91 2yqmA9 THR 87 H -0.01 -0.05 0.09 -0.55 8.28 7.77 2yqmA9 THR 87 HA -0.00 0.07 0.42 -0.75 4.39 4.12 2yqmA9 THR 87 HB -0.01 0.02 0.19 -0.04 4.32 4.49 2yqmA9 THR 87 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.11 2yqmA9 ALA 88 H -0.00 0.28 0.23 -0.55 8.40 8.36 2yqmA9 ALA 88 HA -0.01 0.14 0.63 -0.75 4.34 4.35 2yqmA9 ALA 88 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 2yqmA9 SER 89 H -0.01 0.34 -0.28 -0.55 8.46 7.97 2yqmA9 SER 89 HA -0.00 0.25 0.72 -0.75 4.49 4.70 2yqmA9 SER 89 HB2 -0.00 -0.05 -0.18 -0.04 3.95 3.68 2yqmA9 SER 89 HB3 -0.01 0.02 0.00 -0.04 3.93 3.91