============================================================================= 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 5.742 7.884 32.129 -99.200 -91.000 TRP 20 1.040 2.979 12.438 25.037 -99.200 -91.000 TRP6 20 1.020 1.257 13.230 26.441 -99.200 -91.000 HIS 28 0.900 8.260 8.059 11.753 -99.200 -91.000 PHE 36 1.000 5.514 7.074 5.047 -99.200 -91.000 HIS 43 0.900 1.461 5.193 -2.576 -99.200 -91.000 HIS 44 0.900 -4.520 10.220 2.759 -99.200 -91.000 HIS 50 0.900 -5.771 5.426 9.895 -99.200 -91.000 PHE 52 1.000 -1.891 1.891 6.207 -99.200 -91.000 TYR 66 0.840 -13.582 5.937 -4.363 -99.200 -91.000 HIS 77 0.900 -6.450 -7.318 -1.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqmA2 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.61 2yqmA2 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2yqmA2 SER 2 H 0.00 0.10 -0.05 -0.55 8.46 7.97 2yqmA2 SER 2 HA 0.00 0.14 0.64 -0.75 4.49 4.51 2yqmA2 SER 2 HB2 0.00 0.13 -0.05 -0.04 3.95 4.00 2yqmA2 SER 2 HB3 0.00 -0.04 0.04 -0.04 3.93 3.88 2yqmA2 SER 3 H 0.00 0.28 0.09 -0.55 8.46 8.28 2yqmA2 SER 3 HA 0.00 0.17 0.80 -0.75 4.49 4.70 2yqmA2 SER 3 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 2yqmA2 SER 3 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2yqmA2 GLY 4 H 0.00 0.27 0.19 -0.55 8.43 8.34 2yqmA2 GLY 4 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 2yqmA2 GLY 4 HA3 0.00 0.11 0.52 -0.51 4.01 4.14 2yqmA2 SER 5 H 0.00 0.29 0.20 -0.55 8.46 8.41 2yqmA2 SER 5 HA 0.00 0.14 0.61 -0.75 4.49 4.49 2yqmA2 SER 5 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2yqmA2 SER 5 HB3 0.00 0.05 -0.28 -0.04 3.93 3.66 2yqmA2 SER 6 H 0.00 0.18 -0.01 -0.55 8.46 8.09 2yqmA2 SER 6 HA 0.00 0.05 0.54 -0.75 4.49 4.33 2yqmA2 SER 6 HB2 0.00 0.15 0.06 -0.04 3.95 4.12 2yqmA2 SER 6 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83 2yqmA2 GLY 7 H 0.00 0.14 0.09 -0.55 8.43 8.12 2yqmA2 GLY 7 HA2 0.00 0.25 0.82 -0.51 4.01 4.57 2yqmA2 GLY 7 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 2yqmA2 ILE 8 H 0.00 0.09 0.05 -0.55 8.25 7.84 2yqmA2 ILE 8 HA 0.00 0.19 0.98 -0.75 4.18 4.60 2yqmA2 ILE 8 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 2yqmA2 ILE 8 HG12 0.00 0.08 -0.07 -0.04 1.49 1.47 2yqmA2 ILE 8 HG13 0.00 -0.22 -0.19 -0.04 1.21 0.76 2yqmA2 ILE 8 HG23 0.00 0.04 -0.08 -0.04 0.93 0.86 2yqmA2 ILE 8 HD13 0.00 0.01 -0.03 -0.04 0.88 0.83 2yqmA2 LYS 9 H 0.01 0.15 0.16 -0.55 8.42 8.18 2yqmA2 LYS 9 HA 0.01 0.19 0.84 -0.75 4.32 4.60 2yqmA2 LYS 9 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 2yqmA2 LYS 9 HB3 0.01 0.02 -0.06 -0.04 1.79 1.72 2yqmA2 LYS 9 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 2yqmA2 LYS 9 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 2yqmA2 LYS 9 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 2yqmA2 LYS 9 HD3 0.01 0.01 -0.05 -0.04 1.68 1.60 2yqmA2 LYS 9 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 2yqmA2 LYS 9 HE3 0.01 -0.05 -0.28 -0.04 2.99 2.63 2yqmA2 GLU 10 H 0.01 0.29 0.17 -0.55 8.60 8.52 2yqmA2 GLU 10 HA 0.01 0.05 0.40 -0.75 4.29 3.99 2yqmA2 GLU 10 HB2 0.00 0.02 -0.51 -0.04 2.09 1.56 2yqmA2 GLU 10 HB3 0.01 0.12 -0.03 -0.04 1.99 2.05 2yqmA2 GLU 10 HG2 0.00 -0.04 0.10 -0.04 2.34 2.36 2yqmA2 GLU 10 HG3 0.00 -0.00 0.20 -0.04 2.34 2.50 2yqmA2 VAL 11 H 0.01 0.09 0.13 -0.55 8.24 7.92 2yqmA2 VAL 11 HA 0.01 0.02 0.42 -0.75 4.13 3.82 2yqmA2 VAL 11 HB 0.00 -0.01 0.15 -0.04 2.12 2.22 2yqmA2 VAL 11 HG13 0.00 -0.00 -0.02 -0.04 0.97 0.91 2yqmA2 VAL 11 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 2yqmA2 ASN 12 H 0.01 0.17 0.25 -0.55 8.53 8.41 2yqmA2 ASN 12 HA 0.01 0.16 0.69 -0.75 4.76 4.87 2yqmA2 ASN 12 HB2 0.01 0.00 -0.04 -0.04 2.88 2.82 2yqmA2 ASN 12 HB3 0.01 -0.02 0.01 -0.04 2.79 2.75 2yqmA2 ASN 12 HD21 0.01 0.33 -0.43 -0.04 7.03 6.90 2yqmA2 ASN 12 HD22 0.01 -0.08 -0.10 -0.04 7.74 7.52 2yqmA2 GLN 13 H 0.01 0.20 0.11 -0.55 8.47 8.24 2yqmA2 GLN 13 HA 0.01 0.17 0.97 -0.75 4.36 4.75 2yqmA2 GLN 13 HB2 0.01 -0.01 0.06 -0.04 2.15 2.16 2yqmA2 GLN 13 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 2yqmA2 GLN 13 HG2 0.00 0.01 0.03 -0.04 2.40 2.40 2yqmA2 GLN 13 HG3 0.00 0.01 -0.02 -0.04 2.39 2.34 2yqmA2 GLN 13 HE21 0.00 -0.00 -0.08 -0.04 6.97 6.84 2yqmA2 GLN 13 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 2yqmA2 ALA 14 H 0.01 0.31 0.12 -0.55 8.40 8.29 2yqmA2 ALA 14 HA 0.03 0.06 0.44 -0.75 4.34 4.12 2yqmA2 ALA 14 HB3 0.04 -0.00 -0.21 -0.04 1.41 1.20 2yqmA2 LEU 15 H 0.05 0.18 0.05 -0.55 8.37 8.10 2yqmA2 LEU 15 HA 0.00 0.17 0.88 -0.75 4.35 4.65 2yqmA2 LEU 15 HB2 -0.04 -0.01 0.00 -0.04 1.64 1.55 2yqmA2 LEU 15 HB3 -0.01 -0.03 0.13 -0.04 1.64 1.69 2yqmA2 LEU 15 HG -0.09 0.04 -0.37 -0.04 1.64 1.19 2yqmA2 LEU 15 HD13 -0.06 0.03 -0.02 -0.04 0.93 0.84 2yqmA2 LEU 15 HD23 -0.43 -0.01 -0.05 -0.04 0.89 0.35 2yqmA2 LYS 16 H 0.02 0.20 0.09 -0.55 8.42 8.18 2yqmA2 LYS 16 HA 0.03 0.09 0.61 -0.75 4.32 4.29 2yqmA2 LYS 16 HB2 0.03 0.01 -0.01 -0.04 1.87 1.86 2yqmA2 LYS 16 HB3 0.01 0.03 0.05 -0.04 1.79 1.85 2yqmA2 LYS 16 HG2 0.00 0.03 -0.11 -0.04 1.46 1.34 2yqmA2 LYS 16 HG3 0.01 -0.13 0.10 -0.04 1.46 1.39 2yqmA2 LYS 16 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 2yqmA2 LYS 16 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2yqmA2 LYS 16 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 2yqmA2 LYS 16 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 2yqmA2 GLY 17 H -0.06 0.09 0.12 -0.55 8.43 8.04 2yqmA2 GLY 17 HA2 -0.09 -0.01 0.38 -0.51 4.01 3.78 2yqmA2 GLY 17 HA3 -0.03 0.08 0.46 -0.51 4.01 4.01 2yqmA2 HIS 18 H -0.22 0.19 0.14 -0.55 8.41 7.97 2yqmA2 HIS 18 HA -0.14 0.09 0.42 -0.75 4.63 4.25 2yqmA2 HIS 18 HB2 -0.09 0.09 -0.66 -0.04 3.26 2.56 2yqmA2 HIS 18 HB3 -0.12 -0.00 -0.22 -0.04 3.20 2.82 2yqmA2 HIS 18 HD2 -0.04 0.16 0.09 -0.04 6.97 7.14 2yqmA2 HIS 18 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.72 2yqmA2 ALA 19 H -0.33 0.19 0.12 -0.55 8.40 7.83 2yqmA2 ALA 19 HA -0.40 0.13 0.94 -0.75 4.34 4.27 2yqmA2 ALA 19 HB3 -0.15 0.02 0.06 -0.04 1.41 1.29 2yqmA2 TRP 20 H -0.50 0.15 0.14 -0.55 7.97 7.21 2yqmA2 TRP 20 HA 0.04 0.23 0.87 -0.75 4.62 5.01 2yqmA2 TRP 20 HB2 0.02 -0.01 0.06 -0.04 3.23 3.26 2yqmA2 TRP 20 HB3 0.04 0.05 -0.07 -0.04 3.23 3.20 2yqmA2 TRP 20 HD1 0.01 -0.06 -0.41 -0.04 7.22 6.72 2yqmA2 TRP 20 HE1 0.01 -0.02 -0.05 -0.04 10.20 10.10 2yqmA2 TRP 20 HE3 0.02 0.01 -0.07 -0.04 7.59 7.52 2yqmA2 TRP 20 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.40 2yqmA2 TRP 20 HZ3 0.02 0.02 -0.02 -0.04 7.13 7.10 2yqmA2 TRP 20 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2yqmA2 LEU 21 H 0.24 0.16 0.09 -0.55 8.37 8.31 2yqmA2 LEU 21 HA 0.12 0.09 0.60 -0.75 4.35 4.41 2yqmA2 LEU 21 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 2yqmA2 LEU 21 HB3 0.02 0.05 -0.07 -0.04 1.64 1.59 2yqmA2 LEU 21 HG 0.07 -0.02 -0.03 -0.04 1.64 1.62 2yqmA2 LEU 21 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2yqmA2 LEU 21 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 2yqmA2 LYS 22 H 0.14 0.19 0.17 -0.55 8.42 8.37 2yqmA2 LYS 22 HA 0.06 0.03 0.36 -0.75 4.32 4.02 2yqmA2 LYS 22 HB2 0.08 -0.01 0.19 -0.04 1.87 2.09 2yqmA2 LYS 22 HB3 0.07 -0.03 0.01 -0.04 1.79 1.80 2yqmA2 LYS 22 HG2 0.22 0.01 0.01 -0.04 1.46 1.67 2yqmA2 LYS 22 HG3 0.22 0.08 0.09 -0.04 1.46 1.80 2yqmA2 LYS 22 HD2 0.08 -0.03 0.03 -0.04 1.69 1.73 2yqmA2 LYS 22 HD3 0.11 0.01 0.02 -0.04 1.68 1.77 2yqmA2 LYS 22 HE2 0.06 0.00 0.03 -0.04 2.99 3.03 2yqmA2 LYS 22 HE3 0.09 0.05 0.06 -0.04 2.99 3.15 2yqmA2 ASP 23 H -0.07 0.22 0.12 -0.55 8.40 8.13 2yqmA2 ASP 23 HA 0.00 0.05 0.83 -0.75 4.63 4.76 2yqmA2 ASP 23 HB2 -0.07 0.08 0.11 -0.04 2.71 2.78 2yqmA2 ASP 23 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.66 2yqmA2 ASP 24 H 0.01 0.11 -0.07 -0.55 8.40 7.91 2yqmA2 ASP 24 HA -0.02 0.11 0.40 -0.75 4.63 4.37 2yqmA2 ASP 24 HB2 0.02 -0.13 0.16 -0.04 2.71 2.72 2yqmA2 ASP 24 HB3 0.00 0.07 0.02 -0.04 2.70 2.75 2yqmA2 GLU 25 H 0.01 -0.07 -0.02 -0.55 8.60 7.97 2yqmA2 GLU 25 HA -0.02 0.32 0.92 -0.75 4.29 4.75 2yqmA2 GLU 25 HB2 0.00 -0.07 0.03 -0.04 2.09 2.01 2yqmA2 GLU 25 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2yqmA2 GLU 25 HG2 -0.02 0.09 0.06 -0.04 2.34 2.43 2yqmA2 GLU 25 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.20 2yqmA2 ALA 26 H 0.02 0.08 -0.02 -0.55 8.40 7.94 2yqmA2 ALA 26 HA 0.02 0.10 0.45 -0.75 4.34 4.17 2yqmA2 ALA 26 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2yqmA2 THR 27 H 0.08 0.12 0.09 -0.55 8.28 8.02 2yqmA2 THR 27 HA 0.05 0.15 0.59 -0.75 4.39 4.43 2yqmA2 THR 27 HB -0.11 0.05 -0.04 -0.04 4.32 4.18 2yqmA2 THR 27 HG23 -0.02 0.02 0.07 -0.04 1.22 1.25 2yqmA2 HIS 28 H 0.11 0.04 -0.07 -0.55 8.41 7.94 2yqmA2 HIS 28 HA -0.58 0.22 0.93 -0.75 4.63 4.45 2yqmA2 HIS 28 HB2 -0.13 0.02 -0.08 -0.04 3.26 3.04 2yqmA2 HIS 28 HB3 -0.22 -0.03 -0.19 -0.04 3.20 2.71 2yqmA2 HIS 28 HD2 -0.12 -0.08 -0.57 -0.04 6.97 6.16 2yqmA2 HIS 28 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.64 2yqmA2 CYS 29 H -0.60 0.38 0.16 -0.55 8.50 7.89 2yqmA2 CYS 29 HA 0.02 0.13 0.26 -0.75 4.58 4.24 2yqmA2 CYS 29 HB2 -0.17 0.18 0.12 -0.04 2.97 3.06 2yqmA2 CYS 29 HB3 -0.06 -0.29 0.18 -0.04 2.97 2.76 2yqmA2 ARG 30 H -0.22 0.28 0.21 -0.55 8.46 8.18 2yqmA2 ARG 30 HA -0.07 0.23 0.73 -0.75 4.34 4.48 2yqmA2 ARG 30 HB2 -0.48 0.15 0.26 -0.04 1.90 1.79 2yqmA2 ARG 30 HB3 -0.57 -0.07 0.27 -0.04 1.80 1.39 2yqmA2 ARG 30 HG2 -0.05 0.05 0.10 -0.04 1.67 1.72 2yqmA2 ARG 30 HG3 -0.01 0.01 0.11 -0.04 1.67 1.74 2yqmA2 ARG 30 HD2 -0.09 -0.07 0.12 -0.04 3.22 3.13 2yqmA2 ARG 30 HD3 -0.02 0.01 0.09 -0.04 3.22 3.26 2yqmA2 GLN 31 H 0.05 -0.08 -0.62 -0.55 8.47 7.27 2yqmA2 GLN 31 HA 0.09 0.20 0.45 -0.75 4.36 4.36 2yqmA2 GLN 31 HB2 0.38 0.16 -0.16 -0.04 2.15 2.49 2yqmA2 GLN 31 HB3 0.23 -0.18 -0.04 -0.04 2.02 1.99 2yqmA2 GLN 31 HG2 0.07 0.00 -0.15 -0.04 2.40 2.28 2yqmA2 GLN 31 HG3 0.07 0.09 0.06 -0.04 2.39 2.57 2yqmA2 GLN 31 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 2yqmA2 GLN 31 HE22 -0.06 -0.08 0.00 -0.04 7.69 7.51 2yqmA2 CYS 32 H 0.08 -0.07 0.06 -0.55 8.50 8.02 2yqmA2 CYS 32 HA 0.03 0.27 0.62 -0.75 4.58 4.74 2yqmA2 CYS 32 HB2 0.01 -0.13 0.06 -0.04 2.97 2.88 2yqmA2 CYS 32 HB3 0.02 0.11 0.05 -0.04 2.97 3.11 2yqmA2 GLU 33 H -0.01 -0.13 -0.09 -0.55 8.60 7.81 2yqmA2 GLU 33 HA -0.05 0.14 0.24 -0.75 4.29 3.87 2yqmA2 GLU 33 HB2 -0.02 -0.00 -0.36 -0.04 2.09 1.66 2yqmA2 GLU 33 HB3 -0.03 0.18 0.17 -0.04 1.99 2.26 2yqmA2 GLU 33 HG2 -0.12 -0.04 0.08 -0.04 2.34 2.23 2yqmA2 GLU 33 HG3 -0.07 0.01 -0.02 -0.04 2.34 2.22 2yqmA2 LYS 34 H -0.08 -0.13 -0.13 -0.55 8.42 7.53 2yqmA2 LYS 34 HA 0.01 0.27 0.89 -0.75 4.32 4.74 2yqmA2 LYS 34 HB2 -0.04 -0.16 -0.04 -0.04 1.87 1.58 2yqmA2 LYS 34 HB3 -0.03 0.11 -0.05 -0.04 1.79 1.78 2yqmA2 LYS 34 HG2 -0.01 0.15 -0.14 -0.04 1.46 1.42 2yqmA2 LYS 34 HG3 -0.00 -0.01 -0.14 -0.04 1.46 1.28 2yqmA2 LYS 34 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2yqmA2 LYS 34 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2yqmA2 LYS 34 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2yqmA2 LYS 34 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2yqmA2 GLU 35 H 0.04 0.16 0.13 -0.55 8.60 8.38 2yqmA2 GLU 35 HA -0.37 0.06 0.55 -0.75 4.29 3.77 2yqmA2 GLU 35 HB2 0.09 -0.00 0.10 -0.04 2.09 2.23 2yqmA2 GLU 35 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 2yqmA2 GLU 35 HG2 -0.04 0.18 -0.16 -0.04 2.34 2.28 2yqmA2 GLU 35 HG3 -0.22 -0.00 0.06 -0.04 2.34 2.14 2yqmA2 PHE 36 H -0.31 0.23 0.29 -0.55 8.34 7.99 2yqmA2 PHE 36 HA -0.03 0.01 0.48 -0.75 4.62 4.33 2yqmA2 PHE 36 HB2 -0.10 0.02 0.17 -0.04 3.15 3.21 2yqmA2 PHE 36 HB3 -0.05 0.11 0.05 -0.04 3.06 3.13 2yqmA2 PHE 36 HD2 -0.05 0.15 -0.00 -0.04 7.28 7.34 2yqmA2 PHE 36 HE2 -0.01 -0.03 -0.32 -0.04 7.38 6.98 2yqmA2 PHE 36 HZ -0.02 -0.17 -0.36 -0.04 7.32 6.72 2yqmA2 SER 37 H 0.17 0.31 0.24 -0.55 8.46 8.64 2yqmA2 SER 37 HA 0.05 0.26 0.85 -0.75 4.49 4.89 2yqmA2 SER 37 HB2 0.05 -0.18 0.07 -0.04 3.95 3.85 2yqmA2 SER 37 HB3 0.03 -0.08 0.18 -0.04 3.93 4.02 2yqmA2 ILE 38 H 0.02 0.16 0.13 -0.55 8.25 8.01 2yqmA2 ILE 38 HA -0.00 0.14 0.39 -0.75 4.18 3.95 2yqmA2 ILE 38 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 2yqmA2 ILE 38 HG12 0.01 -0.05 0.13 -0.04 1.49 1.53 2yqmA2 ILE 38 HG13 0.00 0.05 0.05 -0.04 1.21 1.27 2yqmA2 ILE 38 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.86 2yqmA2 ILE 38 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.84 2yqmA2 SER 39 H 0.02 0.05 -0.03 -0.55 8.46 7.95 2yqmA2 SER 39 HA 0.01 0.16 0.51 -0.75 4.49 4.42 2yqmA2 SER 39 HB2 0.02 0.04 0.03 -0.04 3.95 4.00 2yqmA2 SER 39 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 2yqmA2 ARG 40 H 0.04 -0.07 -0.48 -0.55 8.46 7.41 2yqmA2 ARG 40 HA 0.07 0.15 0.83 -0.75 4.34 4.65 2yqmA2 ARG 40 HB2 0.08 0.02 0.04 -0.04 1.90 2.00 2yqmA2 ARG 40 HB3 0.12 -0.14 0.23 -0.04 1.80 1.97 2yqmA2 ARG 40 HG2 0.26 0.00 0.07 -0.04 1.67 1.96 2yqmA2 ARG 40 HG3 0.21 0.10 0.04 -0.04 1.67 1.98 2yqmA2 ARG 40 HD2 0.14 -0.19 0.05 -0.04 3.22 3.18 2yqmA2 ARG 40 HD3 0.09 0.06 0.02 -0.04 3.22 3.36 2yqmA2 ARG 41 H -0.02 0.25 -0.20 -0.55 8.46 7.94 2yqmA2 ARG 41 HA -0.18 0.15 0.45 -0.75 4.34 4.01 2yqmA2 ARG 41 HB2 -0.19 -0.03 0.04 -0.04 1.90 1.67 2yqmA2 ARG 41 HB3 -0.26 -0.01 0.16 -0.04 1.80 1.65 2yqmA2 ARG 41 HG2 -0.08 0.11 0.03 -0.04 1.67 1.69 2yqmA2 ARG 41 HG3 -0.06 0.04 0.05 -0.04 1.67 1.65 2yqmA2 ARG 41 HD2 -0.11 -0.03 0.06 -0.04 3.22 3.10 2yqmA2 ARG 41 HD3 -0.06 0.00 0.05 -0.04 3.22 3.18 2yqmA2 LYS 42 H -0.44 0.15 0.19 -0.55 8.42 7.77 2yqmA2 LYS 42 HA -0.50 0.24 1.03 -0.75 4.32 4.33 2yqmA2 LYS 42 HB2 -0.55 -0.01 0.10 -0.04 1.87 1.37 2yqmA2 LYS 42 HB3 -1.73 -0.01 0.00 -0.04 1.79 0.01 2yqmA2 LYS 42 HG2 -0.40 -0.03 0.08 -0.04 1.46 1.07 2yqmA2 LYS 42 HG3 -0.28 0.00 -0.09 -0.04 1.46 1.06 2yqmA2 LYS 42 HD2 -0.11 -0.01 -0.05 -0.04 1.69 1.48 2yqmA2 LYS 42 HD3 -0.18 -0.00 -0.05 -0.04 1.68 1.40 2yqmA2 LYS 42 HE2 -0.02 0.15 0.00 -0.04 2.99 3.08 2yqmA2 LYS 42 HE3 -0.32 -0.03 0.00 -0.04 2.99 2.60 2yqmA2 HIS 43 H -0.00 0.48 0.32 -0.55 8.41 8.67 2yqmA2 HIS 43 HA 0.00 0.23 0.92 -0.75 4.63 5.02 2yqmA2 HIS 43 HB2 0.05 -0.07 -0.14 -0.04 3.26 3.07 2yqmA2 HIS 43 HB3 0.03 0.05 0.03 -0.04 3.20 3.27 2yqmA2 HIS 43 HD2 0.01 -0.12 -0.43 -0.04 6.97 6.39 2yqmA2 HIS 43 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 2yqmA2 HIS 44 H 0.22 0.21 0.15 -0.55 8.41 8.45 2yqmA2 HIS 44 HA 0.10 0.28 1.02 -0.75 4.63 5.27 2yqmA2 HIS 44 HB2 0.03 -0.03 0.05 -0.04 3.26 3.27 2yqmA2 HIS 44 HB3 0.05 0.07 -0.07 -0.04 3.20 3.20 2yqmA2 HIS 44 HD2 -0.03 -0.02 -0.18 -0.04 6.97 6.70 2yqmA2 HIS 44 HE1 -0.02 0.06 -0.12 -0.04 7.75 7.63 2yqmA2 CYS 45 H 0.13 0.33 0.24 -0.55 8.50 8.66 2yqmA2 CYS 45 HA 0.11 0.26 0.68 -0.75 4.58 4.87 2yqmA2 CYS 45 HB2 0.24 0.14 0.13 -0.04 2.97 3.45 2yqmA2 CYS 45 HB3 0.20 -0.28 0.21 -0.04 2.97 3.05 2yqmA2 ARG 46 H 0.07 0.21 0.20 -0.55 8.46 8.39 2yqmA2 ARG 46 HA 0.14 0.26 0.74 -0.75 4.34 4.73 2yqmA2 ARG 46 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.93 2yqmA2 ARG 46 HB3 0.17 0.02 0.20 -0.04 1.80 2.16 2yqmA2 ARG 46 HG2 -0.48 0.00 0.05 -0.04 1.67 1.19 2yqmA2 ARG 46 HG3 0.02 0.06 -0.01 -0.04 1.67 1.70 2yqmA2 ARG 46 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2yqmA2 ARG 46 HD3 -0.13 -0.08 0.07 -0.04 3.22 3.04 2yqmA2 ASN 47 H 0.12 -0.20 -0.40 -0.55 8.53 7.51 2yqmA2 ASN 47 HA 0.11 0.32 0.87 -0.75 4.76 5.31 2yqmA2 ASN 47 HB2 0.08 0.07 -0.10 -0.04 2.88 2.89 2yqmA2 ASN 47 HB3 0.08 -0.25 0.13 -0.04 2.79 2.70 2yqmA2 ASN 47 HD21 0.04 -0.10 -0.03 -0.04 7.03 6.89 2yqmA2 ASN 47 HD22 0.03 0.08 -0.04 -0.04 7.74 7.77 2yqmA2 CYS 48 H 0.12 -0.04 0.11 -0.55 8.50 8.14 2yqmA2 CYS 48 HA 0.13 0.23 0.50 -0.75 4.58 4.69 2yqmA2 CYS 48 HB2 0.17 0.12 0.01 -0.04 2.97 3.23 2yqmA2 CYS 48 HB3 0.09 0.01 0.05 -0.04 2.97 3.08 2yqmA2 GLY 49 H 0.18 -0.25 -0.22 -0.55 8.43 7.61 2yqmA2 GLY 49 HA2 0.19 0.18 0.31 -0.51 4.01 4.18 2yqmA2 GLY 49 HA3 0.12 0.18 0.40 -0.51 4.01 4.20 2yqmA2 HIS 50 H 0.24 -0.11 0.11 -0.55 8.41 8.11 2yqmA2 HIS 50 HA -0.10 0.31 0.88 -0.75 4.63 4.96 2yqmA2 HIS 50 HB2 0.24 -0.16 -0.06 -0.04 3.26 3.23 2yqmA2 HIS 50 HB3 -0.34 0.05 0.09 -0.04 3.20 2.96 2yqmA2 HIS 50 HD2 0.07 0.06 -0.52 -0.04 6.97 6.54 2yqmA2 HIS 50 HE1 -0.01 0.01 0.03 -0.04 7.75 7.73 2yqmA2 ILE 51 H -0.23 0.19 0.18 -0.55 8.25 7.85 2yqmA2 ILE 51 HA -0.21 0.37 0.92 -0.75 4.18 4.50 2yqmA2 ILE 51 HB -0.09 -0.01 0.10 -0.04 1.89 1.85 2yqmA2 ILE 51 HG12 -0.19 -0.04 -0.01 -0.04 1.49 1.21 2yqmA2 ILE 51 HG13 -0.06 0.07 -0.00 -0.04 1.21 1.17 2yqmA2 ILE 51 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 2yqmA2 ILE 51 HD13 -0.37 0.02 -0.15 -0.04 0.88 0.34 2yqmA2 PHE 52 H 0.10 0.48 0.33 -0.55 8.34 8.70 2yqmA2 PHE 52 HA 0.20 -0.07 0.69 -0.75 4.62 4.69 2yqmA2 PHE 52 HB2 0.08 0.08 -0.17 -0.04 3.15 3.10 2yqmA2 PHE 52 HB3 0.09 -0.10 0.07 -0.04 3.06 3.08 2yqmA2 PHE 52 HD2 0.06 -0.05 -0.21 -0.04 7.28 7.04 2yqmA2 PHE 52 HE2 0.04 0.10 -0.12 -0.04 7.38 7.35 2yqmA2 PHE 52 HZ -0.06 0.08 -0.01 -0.04 7.32 7.29 2yqmA2 CYS 53 H 0.39 0.02 0.17 -0.55 8.50 8.54 2yqmA2 CYS 53 HA 0.30 0.48 0.91 -0.75 4.58 5.51 2yqmA2 CYS 53 HB2 0.26 0.07 0.16 -0.04 2.97 3.42 2yqmA2 CYS 53 HB3 0.43 0.04 0.06 -0.04 2.97 3.46 2yqmA2 ASN 54 H 0.21 0.33 0.15 -0.55 8.53 8.68 2yqmA2 ASN 54 HA 0.01 0.17 0.31 -0.75 4.76 4.49 2yqmA2 ASN 54 HB2 0.05 0.09 0.00 -0.04 2.88 2.99 2yqmA2 ASN 54 HB3 0.21 0.09 0.12 -0.04 2.79 3.17 2yqmA2 ASN 54 HD21 0.12 0.09 0.16 -0.04 7.03 7.36 2yqmA2 ASN 54 HD22 0.09 0.01 0.06 -0.04 7.74 7.86 2yqmA2 THR 55 H 0.09 0.06 -0.21 -0.55 8.28 7.67 2yqmA2 THR 55 HA 0.01 0.17 0.34 -0.75 4.39 4.15 2yqmA2 THR 55 HB 0.04 0.00 -0.11 -0.04 4.32 4.21 2yqmA2 THR 55 HG23 0.02 0.03 0.03 -0.04 1.22 1.26 2yqmA2 CYS 56 H 0.09 0.13 -0.57 -0.55 8.50 7.60 2yqmA2 CYS 56 HA -0.03 0.16 0.70 -0.75 4.58 4.65 2yqmA2 CYS 56 HB2 0.20 -0.07 0.17 -0.04 2.97 3.23 2yqmA2 CYS 56 HB3 -0.11 -0.08 0.05 -0.04 2.97 2.79 2yqmA2 SER 57 H -0.00 0.43 -0.15 -0.55 8.46 8.19 2yqmA2 SER 57 HA -0.12 0.32 0.91 -0.75 4.49 4.85 2yqmA2 SER 57 HB2 -0.15 0.04 -0.02 -0.04 3.95 3.78 2yqmA2 SER 57 HB3 0.00 -0.15 -0.19 -0.04 3.93 3.55 2yqmA2 SER 58 H -0.11 0.17 -0.52 -0.55 8.46 7.46 2yqmA2 SER 58 HA -0.11 0.19 0.84 -0.75 4.49 4.66 2yqmA2 SER 58 HB2 -0.06 0.10 -0.03 -0.04 3.95 3.92 2yqmA2 SER 58 HB3 -0.08 -0.01 0.08 -0.04 3.93 3.87 2yqmA2 ASN 59 H -0.15 0.26 -0.27 -0.55 8.53 7.83 2yqmA2 ASN 59 HA -0.21 0.16 0.67 -0.75 4.76 4.61 2yqmA2 ASN 59 HB2 -0.43 -0.08 -0.16 -0.04 2.88 2.17 2yqmA2 ASN 59 HB3 -0.96 0.06 0.05 -0.04 2.79 1.90 2yqmA2 ASN 59 HD21 -0.19 -0.04 -0.18 -0.04 7.03 6.58 2yqmA2 ASN 59 HD22 -0.13 0.06 -0.15 -0.04 7.74 7.47 2yqmA2 GLU 60 H -0.15 0.20 0.14 -0.55 8.60 8.25 2yqmA2 GLU 60 HA -0.03 0.17 1.06 -0.75 4.29 4.74 2yqmA2 GLU 60 HB2 -0.02 -0.04 -0.09 -0.04 2.09 1.91 2yqmA2 GLU 60 HB3 -0.02 0.09 -0.20 -0.04 1.99 1.83 2yqmA2 GLU 60 HG2 -0.06 -0.02 -0.49 -0.04 2.34 1.73 2yqmA2 GLU 60 HG3 -0.07 -0.14 -0.49 -0.04 2.34 1.60 2yqmA2 LEU 61 H 0.03 0.45 0.15 -0.55 8.37 8.45 2yqmA2 LEU 61 HA 0.07 0.10 0.53 -0.75 4.35 4.30 2yqmA2 LEU 61 HB2 0.19 0.02 -0.43 -0.04 1.64 1.38 2yqmA2 LEU 61 HB3 0.06 -0.06 -0.15 -0.04 1.64 1.45 2yqmA2 LEU 61 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2yqmA2 LEU 61 HD13 -0.05 0.03 0.07 -0.04 0.93 0.94 2yqmA2 LEU 61 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 2yqmA2 ALA 62 H 0.03 0.18 0.08 -0.55 8.40 8.15 2yqmA2 ALA 62 HA 0.04 0.05 0.48 -0.75 4.34 4.16 2yqmA2 ALA 62 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2yqmA2 LEU 63 H 0.09 0.16 0.17 -0.55 8.37 8.24 2yqmA2 LEU 63 HA 0.04 0.17 0.68 -0.75 4.35 4.49 2yqmA2 LEU 63 HB2 0.17 -0.01 0.15 -0.04 1.64 1.91 2yqmA2 LEU 63 HB3 0.09 -0.10 0.11 -0.04 1.64 1.70 2yqmA2 LEU 63 HG 0.07 -0.01 -0.17 -0.04 1.64 1.49 2yqmA2 LEU 63 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 2yqmA2 LEU 63 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 2yqmA2 PRO 64 HA 0.01 0.14 0.37 -0.51 4.44 4.45 2yqmA2 PRO 64 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 2yqmA2 PRO 64 HB3 0.00 0.02 0.10 -0.04 2.02 2.11 2yqmA2 PRO 64 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 2yqmA2 PRO 64 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2yqmA2 PRO 64 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 2yqmA2 PRO 64 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 2yqmA2 SER 65 H 0.01 -0.04 -0.33 -0.55 8.46 7.55 2yqmA2 SER 65 HA -0.12 0.12 0.52 -0.75 4.49 4.25 2yqmA2 SER 65 HB2 -0.22 -0.05 0.08 -0.04 3.95 3.72 2yqmA2 SER 65 HB3 -0.32 0.02 0.04 -0.04 3.93 3.64 2yqmA2 TYR 66 H 0.11 -0.04 -0.09 -0.55 8.29 7.72 2yqmA2 TYR 66 HA 0.01 0.18 0.80 -0.75 4.56 4.79 2yqmA2 TYR 66 HB2 0.01 -0.01 0.10 -0.04 3.06 3.13 2yqmA2 TYR 66 HB3 0.01 -0.03 0.12 -0.04 2.98 3.04 2yqmA2 TYR 66 HD2 0.01 -0.02 0.05 -0.04 7.15 7.15 2yqmA2 TYR 66 HE2 0.02 0.07 0.05 -0.04 6.85 6.95 2yqmA2 PRO 67 HA 0.04 0.12 0.40 -0.51 4.44 4.50 2yqmA2 PRO 67 HB2 0.04 0.01 -0.02 -0.04 2.28 2.26 2yqmA2 PRO 67 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 2yqmA2 PRO 67 HG2 0.07 -0.05 0.12 -0.04 2.03 2.14 2yqmA2 PRO 67 HG3 0.06 0.04 0.09 -0.04 2.03 2.19 2yqmA2 PRO 67 HD2 0.24 0.06 0.24 -0.04 3.68 4.18 2yqmA2 PRO 67 HD3 0.09 0.20 0.21 -0.04 3.65 4.11 2yqmA2 LYS 68 H 0.09 0.08 -0.03 -0.55 8.42 8.00 2yqmA2 LYS 68 HA 0.03 0.24 0.88 -0.75 4.32 4.72 2yqmA2 LYS 68 HB2 0.01 0.08 -0.02 -0.04 1.87 1.90 2yqmA2 LYS 68 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 2yqmA2 LYS 68 HG2 0.03 -0.03 0.00 -0.04 1.46 1.42 2yqmA2 LYS 68 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.34 2yqmA2 LYS 68 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.55 2yqmA2 LYS 68 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 2yqmA2 LYS 68 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2yqmA2 LYS 68 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2yqmA2 PRO 69 HA 0.02 0.16 0.27 -0.51 4.44 4.39 2yqmA2 PRO 69 HB2 0.01 -0.01 -0.18 -0.04 2.28 2.06 2yqmA2 PRO 69 HB3 0.02 -0.07 -0.27 -0.04 2.02 1.66 2yqmA2 PRO 69 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 2yqmA2 PRO 69 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 2yqmA2 PRO 69 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 2yqmA2 PRO 69 HD3 0.02 0.19 0.16 -0.04 3.65 3.98 2yqmA2 VAL 70 H -0.03 0.21 0.27 -0.55 8.24 8.14 2yqmA2 VAL 70 HA -0.08 0.20 0.74 -0.75 4.13 4.25 2yqmA2 VAL 70 HB -0.16 -0.07 0.19 -0.04 2.12 2.04 2yqmA2 VAL 70 HG13 -0.35 0.05 -0.02 -0.04 0.97 0.61 2yqmA2 VAL 70 HG23 -0.15 -0.01 -0.01 -0.04 0.95 0.74 2yqmA2 ARG 71 H -0.07 0.15 0.16 -0.55 8.46 8.14 2yqmA2 ARG 71 HA -0.06 0.19 0.71 -0.75 4.34 4.43 2yqmA2 ARG 71 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.88 2yqmA2 ARG 71 HB3 -0.06 -0.04 0.16 -0.04 1.80 1.82 2yqmA2 ARG 71 HG2 -0.13 0.01 -0.07 -0.04 1.67 1.44 2yqmA2 ARG 71 HG3 -0.11 -0.01 -0.06 -0.04 1.67 1.44 2yqmA2 ARG 71 HD2 -0.14 -0.09 0.03 -0.04 3.22 2.98 2yqmA2 ARG 71 HD3 -0.34 -0.04 0.05 -0.04 3.22 2.84 2yqmA2 VAL 72 H -0.05 0.67 0.40 -0.55 8.24 8.71 2yqmA2 VAL 72 HA -0.00 0.05 0.94 -0.75 4.13 4.36 2yqmA2 VAL 72 HB 0.01 -0.21 0.14 -0.04 2.12 2.02 2yqmA2 VAL 72 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.74 2yqmA2 VAL 72 HG23 0.04 0.03 -0.22 -0.04 0.95 0.77 2yqmA2 CYS 73 H -0.07 0.01 0.17 -0.55 8.50 8.06 2yqmA2 CYS 73 HA -0.25 0.45 0.82 -0.75 4.58 4.85 2yqmA2 CYS 73 HB2 -1.25 0.02 0.06 -0.04 2.97 1.75 2yqmA2 CYS 73 HB3 -0.48 0.07 -0.04 -0.04 2.97 2.48 2yqmA2 ASP 74 H -0.27 0.48 0.29 -0.55 8.40 8.36 2yqmA2 ASP 74 HA -0.05 0.08 0.40 -0.75 4.63 4.31 2yqmA2 ASP 74 HB2 -0.11 0.12 0.25 -0.04 2.71 2.93 2yqmA2 ASP 74 HB3 -0.09 0.02 0.02 -0.04 2.70 2.60 2yqmA2 SER 75 H -0.30 0.06 -0.28 -0.55 8.46 7.40 2yqmA2 SER 75 HA -0.06 0.16 0.36 -0.75 4.49 4.20 2yqmA2 SER 75 HB2 -0.24 -0.08 0.06 -0.04 3.95 3.65 2yqmA2 SER 75 HB3 -0.05 0.04 -0.08 -0.04 3.93 3.80 2yqmA2 CYS 76 H -0.10 0.25 -0.44 -0.55 8.50 7.67 2yqmA2 CYS 76 HA -0.01 0.20 0.75 -0.75 4.58 4.77 2yqmA2 CYS 76 HB2 -0.02 -0.02 0.17 -0.04 2.97 3.06 2yqmA2 CYS 76 HB3 0.02 0.06 -0.03 -0.04 2.97 2.98 2yqmA2 HIS 77 H 0.05 0.59 0.08 -0.55 8.41 8.59 2yqmA2 HIS 77 HA -0.03 0.05 0.30 -0.75 4.63 4.19 2yqmA2 HIS 77 HB2 -0.06 0.00 -0.12 -0.04 3.26 3.05 2yqmA2 HIS 77 HB3 -0.05 0.01 0.00 -0.04 3.20 3.12 2yqmA2 HIS 77 HD2 -0.03 0.00 -0.22 -0.04 6.97 6.68 2yqmA2 HIS 77 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2yqmA2 THR 78 H 0.04 0.50 -0.18 -0.55 8.28 8.09 2yqmA2 THR 78 HA -0.03 0.08 0.43 -0.75 4.39 4.12 2yqmA2 THR 78 HB -0.01 0.07 0.02 -0.04 4.32 4.37 2yqmA2 THR 78 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 2yqmA2 LEU 79 H -0.02 0.07 -0.54 -0.55 8.37 7.34 2yqmA2 LEU 79 HA -0.02 0.11 0.35 -0.75 4.35 4.04 2yqmA2 LEU 79 HB2 -0.01 0.14 0.18 -0.04 1.64 1.91 2yqmA2 LEU 79 HB3 -0.02 -0.08 0.28 -0.04 1.64 1.78 2yqmA2 LEU 79 HG -0.01 -0.01 -0.30 -0.04 1.64 1.27 2yqmA2 LEU 79 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2yqmA2 LEU 79 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 2yqmA2 LEU 80 H -0.04 0.68 0.02 -0.55 8.37 8.48 2yqmA2 LEU 80 HA -0.03 0.01 0.34 -0.75 4.35 3.92 2yqmA2 LEU 80 HB2 -0.07 0.07 0.09 -0.04 1.64 1.68 2yqmA2 LEU 80 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 2yqmA2 LEU 80 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 2yqmA2 LEU 80 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.72 2yqmA2 LEU 80 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 2yqmA2 LEU 81 H -0.12 0.39 -0.30 -0.55 8.37 7.79 2yqmA2 LEU 81 HA -0.09 -0.02 0.40 -0.75 4.35 3.88 2yqmA2 LEU 81 HB2 -0.14 0.16 0.15 -0.04 1.64 1.76 2yqmA2 LEU 81 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 2yqmA2 LEU 81 HG -0.31 -0.07 0.08 -0.04 1.64 1.30 2yqmA2 LEU 81 HD13 -0.59 -0.04 -0.02 -0.04 0.93 0.24 2yqmA2 LEU 81 HD23 -0.11 -0.02 0.05 -0.04 0.89 0.77 2yqmA2 GLN 82 H -0.05 0.30 -0.73 -0.55 8.47 7.44 2yqmA2 GLN 82 HA -0.03 0.10 0.82 -0.75 4.36 4.50 2yqmA2 GLN 82 HB2 -0.02 0.10 0.18 -0.04 2.15 2.37 2yqmA2 GLN 82 HB3 -0.02 -0.09 0.20 -0.04 2.02 2.07 2yqmA2 GLN 82 HG2 -0.03 -0.10 -0.26 -0.04 2.40 1.97 2yqmA2 GLN 82 HG3 -0.02 0.01 0.03 -0.04 2.39 2.36 2yqmA2 GLN 82 HE21 -0.01 0.00 0.01 -0.04 6.97 6.93 2yqmA2 GLN 82 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 2yqmA2 ARG 83 H -0.03 0.25 -0.37 -0.55 8.46 7.76 2yqmA2 ARG 83 HA -0.01 0.18 0.90 -0.75 4.34 4.65 2yqmA2 ARG 83 HB2 -0.02 0.11 0.08 -0.04 1.90 2.03 2yqmA2 ARG 83 HB3 -0.02 -0.17 0.04 -0.04 1.80 1.61 2yqmA2 ARG 83 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 2yqmA2 ARG 83 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.52 2yqmA2 ARG 83 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2yqmA2 ARG 83 HD3 -0.01 -0.07 -0.08 -0.04 3.22 3.02 2yqmA2 CYS 84 H -0.02 0.17 0.09 -0.55 8.50 8.19 2yqmA2 CYS 84 HA -0.01 -0.04 0.32 -0.75 4.58 4.09 2yqmA2 CYS 84 HB2 -0.01 0.21 -0.27 -0.04 2.97 2.85 2yqmA2 CYS 84 HB3 -0.01 -0.01 0.16 -0.04 2.97 3.07 2yqmA2 SER 85 H -0.01 0.00 -0.01 -0.55 8.46 7.90 2yqmA2 SER 85 HA -0.01 0.25 0.59 -0.75 4.49 4.57 2yqmA2 SER 85 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.99 2yqmA2 SER 85 HB3 -0.00 -0.15 0.05 -0.04 3.93 3.79 2yqmA2 SER 86 H -0.01 0.04 0.08 -0.55 8.46 8.03 2yqmA2 SER 86 HA -0.00 0.01 0.26 -0.75 4.49 4.00 2yqmA2 SER 86 HB2 -0.00 0.23 0.17 -0.04 3.95 4.30 2yqmA2 SER 86 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.97 2yqmA2 THR 87 H -0.00 0.00 -0.18 -0.55 8.28 7.55 2yqmA2 THR 87 HA -0.00 0.18 0.59 -0.75 4.39 4.41 2yqmA2 THR 87 HB -0.00 0.04 -0.06 -0.04 4.32 4.26 2yqmA2 THR 87 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 2yqmA2 ALA 88 H -0.00 0.31 0.10 -0.55 8.40 8.26 2yqmA2 ALA 88 HA -0.00 0.02 0.43 -0.75 4.34 4.04 2yqmA2 ALA 88 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 2yqmA2 SER 89 H -0.00 0.30 0.19 -0.55 8.46 8.40 2yqmA2 SER 89 HA -0.00 0.17 0.47 -0.75 4.49 4.37 2yqmA2 SER 89 HB2 -0.00 0.00 -0.45 -0.04 3.95 3.46 2yqmA2 SER 89 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88