============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 15 0.900 18.607 -1.077 6.529 -99.200 -91.000 HIS 30 0.900 -7.509 -13.080 -8.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qnkA12 THR 5 H -0.02 0.24 0.09 -0.55 8.28 8.04 1qnkA12 THR 5 HA -0.03 -0.10 0.20 -0.75 4.39 3.71 1qnkA12 THR 5 HB -0.06 -0.02 -0.06 -0.04 4.32 4.14 1qnkA12 THR 5 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 1qnkA12 GLU 6 H -0.03 0.16 -0.00 -0.55 8.60 8.18 1qnkA12 GLU 6 HA -0.02 0.25 1.02 -0.75 4.29 4.80 1qnkA12 GLU 6 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.02 1qnkA12 GLU 6 HB3 -0.01 -0.02 0.21 -0.04 1.99 2.13 1qnkA12 GLU 6 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 1qnkA12 GLU 6 HG3 0.01 0.12 -0.02 -0.04 2.34 2.41 1qnkA12 LEU 7 H -0.10 0.19 -0.07 -0.55 8.37 7.85 1qnkA12 LEU 7 HA -0.03 0.19 0.82 -0.75 4.35 4.57 1qnkA12 LEU 7 HB2 -0.13 0.09 0.04 -0.04 1.64 1.60 1qnkA12 LEU 7 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.50 1qnkA12 LEU 7 HG -0.34 0.03 -0.07 -0.04 1.64 1.22 1qnkA12 LEU 7 HD13 -0.13 0.04 -0.34 -0.04 0.93 0.46 1qnkA12 LEU 7 HD23 -0.92 0.03 -0.11 -0.04 0.89 -0.15 1qnkA12 ARG 8 H 0.03 0.16 0.01 -0.55 8.46 8.11 1qnkA12 ARG 8 HA 0.13 0.21 0.66 -0.75 4.34 4.59 1qnkA12 ARG 8 HB2 0.04 0.09 0.10 -0.04 1.90 2.08 1qnkA12 ARG 8 HB3 0.04 -0.04 0.13 -0.04 1.80 1.89 1qnkA12 ARG 8 HG2 0.04 0.20 -0.55 -0.04 1.67 1.32 1qnkA12 ARG 8 HG3 0.02 -0.02 -0.23 -0.04 1.67 1.40 1qnkA12 ARG 8 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 1qnkA12 ARG 8 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 1qnkA12 CYS 9 H 0.04 0.12 0.09 -0.55 8.50 8.20 1qnkA12 CYS 9 HA 0.05 0.12 0.48 -0.75 4.58 4.48 1qnkA12 CYS 9 HB2 0.02 0.04 0.01 -0.04 2.97 2.99 1qnkA12 CYS 9 HB3 0.02 0.03 0.12 -0.04 2.97 3.10 1qnkA12 GLN 10 H 0.03 0.20 0.16 -0.55 8.47 8.32 1qnkA12 GLN 10 HA 0.03 0.18 0.69 -0.75 4.36 4.50 1qnkA12 GLN 10 HB2 0.04 0.04 0.07 -0.04 2.15 2.26 1qnkA12 GLN 10 HB3 0.02 0.03 0.05 -0.04 2.02 2.09 1qnkA12 GLN 10 HG2 0.02 -0.01 0.19 -0.04 2.40 2.55 1qnkA12 GLN 10 HG3 0.02 0.00 0.04 -0.04 2.39 2.42 1qnkA12 GLN 10 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 1qnkA12 GLN 10 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1qnkA12 CYS 11 H 0.02 0.13 -0.15 -0.55 8.50 7.95 1qnkA12 CYS 11 HA 0.01 0.11 0.76 -0.75 4.58 4.70 1qnkA12 CYS 11 HB2 0.01 -0.06 -0.15 -0.04 2.97 2.73 1qnkA12 CYS 11 HB3 0.01 0.14 0.01 -0.04 2.97 3.08 1qnkA12 LEU 12 H 0.01 0.13 0.12 -0.55 8.37 8.08 1qnkA12 LEU 12 HA 0.01 0.16 0.71 -0.75 4.35 4.48 1qnkA12 LEU 12 HB2 0.01 -0.00 0.03 -0.04 1.64 1.63 1qnkA12 LEU 12 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 1qnkA12 LEU 12 HG 0.01 -0.06 -0.11 -0.04 1.64 1.44 1qnkA12 LEU 12 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1qnkA12 LEU 12 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1qnkA12 GLN 13 H 0.01 0.01 0.04 -0.55 8.47 7.98 1qnkA12 GLN 13 HA 0.00 0.27 0.89 -0.75 4.36 4.77 1qnkA12 GLN 13 HB2 0.00 -0.05 -0.08 -0.04 2.15 1.98 1qnkA12 GLN 13 HB3 0.00 -0.00 -0.05 -0.04 2.02 1.93 1qnkA12 GLN 13 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 1qnkA12 GLN 13 HG3 0.00 -0.05 0.16 -0.04 2.39 2.46 1qnkA12 GLN 13 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.86 1qnkA12 GLN 13 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1qnkA12 THR 14 H 0.00 0.30 0.15 -0.55 8.28 8.19 1qnkA12 THR 14 HA 0.00 0.05 0.30 -0.75 4.39 4.00 1qnkA12 THR 14 HB 0.00 -0.07 -0.71 -0.04 4.32 3.50 1qnkA12 THR 14 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 1qnkA12 LEU 15 H 0.00 0.40 0.10 -0.55 8.37 8.33 1qnkA12 LEU 15 HA 0.00 0.19 0.79 -0.75 4.35 4.58 1qnkA12 LEU 15 HB2 0.01 0.05 0.13 -0.04 1.64 1.78 1qnkA12 LEU 15 HB3 0.00 -0.27 0.13 -0.04 1.64 1.47 1qnkA12 LEU 15 HG 0.00 0.01 -0.08 -0.04 1.64 1.54 1qnkA12 LEU 15 HD13 0.01 -0.07 -0.12 -0.04 0.93 0.71 1qnkA12 LEU 15 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 1qnkA12 GLN 16 H -0.00 0.13 0.15 -0.55 8.47 8.20 1qnkA12 GLN 16 HA -0.00 0.21 0.93 -0.75 4.36 4.74 1qnkA12 GLN 16 HB2 -0.00 0.06 0.02 -0.04 2.15 2.19 1qnkA12 GLN 16 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 1qnkA12 GLN 16 HG2 -0.01 0.04 0.01 -0.04 2.40 2.41 1qnkA12 GLN 16 HG3 -0.01 0.02 -0.15 -0.04 2.39 2.22 1qnkA12 GLN 16 HE21 -0.00 0.04 0.07 -0.04 6.97 7.04 1qnkA12 GLN 16 HE22 -0.00 -0.03 0.13 -0.04 7.69 7.75 1qnkA12 GLY 17 H 0.00 -0.06 -0.08 -0.55 8.43 7.75 1qnkA12 GLY 17 HA2 0.00 0.17 0.63 -0.51 4.01 4.31 1qnkA12 GLY 17 HA3 0.01 0.00 0.21 -0.51 4.01 3.72 1qnkA12 ILE 18 H 0.02 0.11 0.06 -0.55 8.25 7.89 1qnkA12 ILE 18 HA 0.01 0.16 0.70 -0.75 4.18 4.30 1qnkA12 ILE 18 HB 0.02 0.01 0.05 -0.04 1.89 1.94 1qnkA12 ILE 18 HG12 0.01 -0.15 -0.08 -0.04 1.49 1.23 1qnkA12 ILE 18 HG13 0.01 0.04 -0.01 -0.04 1.21 1.21 1qnkA12 ILE 18 HG23 0.05 0.05 -0.03 -0.04 0.93 0.96 1qnkA12 ILE 18 HD13 0.02 0.02 0.04 -0.04 0.88 0.91 1qnkA12 HIS 19 H 0.11 0.10 0.16 -0.55 8.41 8.23 1qnkA12 HIS 19 HA 0.00 0.14 0.42 -0.75 4.63 4.44 1qnkA12 HIS 19 HB2 0.00 0.05 0.18 -0.04 3.26 3.45 1qnkA12 HIS 19 HB3 0.00 -0.12 0.07 -0.04 3.20 3.10 1qnkA12 HIS 19 HD2 0.00 -0.05 0.11 -0.04 6.97 6.99 1qnkA12 HIS 19 HE1 0.00 0.05 0.00 -0.04 7.75 7.76 1qnkA12 LEU 20 H 0.17 0.22 0.19 -0.55 8.37 8.40 1qnkA12 LEU 20 HA 0.02 0.11 0.60 -0.75 4.35 4.33 1qnkA12 LEU 20 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 1qnkA12 LEU 20 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 1qnkA12 LEU 20 HG -0.01 0.09 0.15 -0.04 1.64 1.83 1qnkA12 LEU 20 HD13 0.01 -0.09 0.08 -0.04 0.93 0.89 1qnkA12 LEU 20 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 1qnkA12 LYS 21 H -0.15 -0.13 -0.52 -0.55 8.42 7.06 1qnkA12 LYS 21 HA -0.10 0.32 0.70 -0.75 4.32 4.48 1qnkA12 LYS 21 HB2 -0.29 0.07 0.01 -0.04 1.87 1.62 1qnkA12 LYS 21 HB3 -0.56 -0.13 0.02 -0.04 1.79 1.08 1qnkA12 LYS 21 HG2 -0.16 -0.03 -0.03 -0.04 1.46 1.20 1qnkA12 LYS 21 HG3 -0.10 -0.01 -0.26 -0.04 1.46 1.05 1qnkA12 LYS 21 HD2 -0.06 0.04 0.13 -0.04 1.69 1.76 1qnkA12 LYS 21 HD3 -0.10 0.06 0.05 -0.04 1.68 1.65 1qnkA12 LYS 21 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.85 1qnkA12 LYS 21 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 1qnkA12 ASN 22 H -0.01 0.08 -0.25 -0.55 8.53 7.81 1qnkA12 ASN 22 HA -0.01 0.21 0.74 -0.75 4.76 4.94 1qnkA12 ASN 22 HB2 0.04 -0.02 0.09 -0.04 2.88 2.95 1qnkA12 ASN 22 HB3 0.02 -0.04 -0.10 -0.04 2.79 2.63 1qnkA12 ASN 22 HD21 0.06 -0.06 0.00 -0.04 7.03 6.99 1qnkA12 ASN 22 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1qnkA12 ILE 23 H 0.01 0.16 -0.02 -0.55 8.25 7.85 1qnkA12 ILE 23 HA 0.01 -0.03 0.34 -0.75 4.18 3.74 1qnkA12 ILE 23 HB 0.01 0.01 0.09 -0.04 1.89 1.96 1qnkA12 ILE 23 HG12 0.01 0.03 -0.06 -0.04 1.49 1.42 1qnkA12 ILE 23 HG13 0.01 -0.09 -0.12 -0.04 1.21 0.97 1qnkA12 ILE 23 HG23 0.00 0.01 -0.22 -0.04 0.93 0.68 1qnkA12 ILE 23 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1qnkA12 GLN 24 H 0.00 0.83 0.44 -0.55 8.47 9.19 1qnkA12 GLN 24 HA -0.01 0.25 0.92 -0.75 4.36 4.77 1qnkA12 GLN 24 HB2 -0.00 -0.11 -0.25 -0.04 2.15 1.75 1qnkA12 GLN 24 HB3 -0.00 -0.01 -0.20 -0.04 2.02 1.77 1qnkA12 GLN 24 HG2 -0.01 0.05 0.11 -0.04 2.40 2.51 1qnkA12 GLN 24 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.35 1qnkA12 GLN 24 HE21 -0.00 0.03 -0.09 -0.04 6.97 6.86 1qnkA12 GLN 24 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.56 1qnkA12 SER 25 H 0.00 0.31 0.32 -0.55 8.46 8.54 1qnkA12 SER 25 HA 0.00 0.25 0.69 -0.75 4.49 4.67 1qnkA12 SER 25 HB2 0.00 -0.13 -0.06 -0.04 3.95 3.72 1qnkA12 SER 25 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 1qnkA12 VAL 26 H 0.00 0.31 0.17 -0.55 8.24 8.17 1qnkA12 VAL 26 HA 0.00 0.16 1.16 -0.75 4.13 4.71 1qnkA12 VAL 26 HB 0.00 0.01 0.07 -0.04 2.12 2.17 1qnkA12 VAL 26 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 1qnkA12 VAL 26 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 1qnkA12 LYS 27 H 0.00 1.18 0.32 -0.55 8.42 9.37 1qnkA12 LYS 27 HA 0.00 0.18 1.00 -0.75 4.32 4.75 1qnkA12 LYS 27 HB2 0.00 -0.04 -0.20 -0.04 1.87 1.59 1qnkA12 LYS 27 HB3 0.01 -0.07 0.01 -0.04 1.79 1.69 1qnkA12 LYS 27 HG2 0.01 0.05 0.01 -0.04 1.46 1.48 1qnkA12 LYS 27 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.34 1qnkA12 LYS 27 HD2 0.01 -0.06 -0.57 -0.04 1.69 1.02 1qnkA12 LYS 27 HD3 0.01 -0.00 -0.16 -0.04 1.68 1.48 1qnkA12 LYS 27 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1qnkA12 LYS 27 HE3 0.01 0.06 -0.20 -0.04 2.99 2.82 1qnkA12 VAL 28 H 0.00 0.26 0.13 -0.55 8.24 8.08 1qnkA12 VAL 28 HA 0.00 0.10 0.99 -0.75 4.13 4.48 1qnkA12 VAL 28 HB 0.00 0.04 0.14 -0.04 2.12 2.26 1qnkA12 VAL 28 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 1qnkA12 VAL 28 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1qnkA12 LYS 29 H 0.00 0.31 -0.01 -0.55 8.42 8.17 1qnkA12 LYS 29 HA 0.00 0.16 1.00 -0.75 4.32 4.73 1qnkA12 LYS 29 HB2 0.01 -0.06 -0.10 -0.04 1.87 1.68 1qnkA12 LYS 29 HB3 0.01 0.03 0.21 -0.04 1.79 2.00 1qnkA12 LYS 29 HG2 0.02 0.01 0.06 -0.04 1.46 1.50 1qnkA12 LYS 29 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 1qnkA12 LYS 29 HD2 0.01 0.18 -0.13 -0.04 1.69 1.71 1qnkA12 LYS 29 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1qnkA12 LYS 29 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1qnkA12 LYS 29 HE3 0.03 -0.12 0.05 -0.04 2.99 2.91 1qnkA12 SER 30 H -0.00 0.13 0.01 -0.55 8.46 8.05 1qnkA12 SER 30 HA -0.01 -0.09 0.33 -0.75 4.49 3.97 1qnkA12 SER 30 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 1qnkA12 SER 30 HB3 -0.02 0.21 0.04 -0.04 3.93 4.11 1qnkA12 PRO 31 HA -0.09 0.13 0.55 -0.51 4.44 4.52 1qnkA12 PRO 31 HB2 -0.08 0.13 0.19 -0.04 2.28 2.48 1qnkA12 PRO 31 HB3 -0.05 -0.08 -0.21 -0.04 2.02 1.63 1qnkA12 PRO 31 HG2 -0.04 0.04 -0.10 -0.04 2.03 1.90 1qnkA12 PRO 31 HG3 -0.03 -0.04 -0.29 -0.04 2.03 1.63 1qnkA12 PRO 31 HD2 -0.03 0.08 0.11 -0.04 3.68 3.79 1qnkA12 PRO 31 HD3 -0.02 -0.01 0.06 -0.04 3.65 3.64 1qnkA12 GLY 32 H -0.24 0.75 0.34 -0.55 8.43 8.73 1qnkA12 GLY 32 HA2 -0.41 0.00 0.35 -0.51 4.01 3.45 1qnkA12 GLY 32 HA3 -0.13 0.17 0.61 -0.51 4.01 4.15 1qnkA12 PRO 33 HA -0.02 0.14 0.44 -0.51 4.44 4.50 1qnkA12 PRO 33 HB2 0.09 0.05 0.08 -0.04 2.28 2.46 1qnkA12 PRO 33 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1qnkA12 PRO 33 HG2 0.22 0.05 0.02 -0.04 2.03 2.28 1qnkA12 PRO 33 HG3 0.07 0.04 0.06 -0.04 2.03 2.17 1qnkA12 PRO 33 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 1qnkA12 PRO 33 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1qnkA12 HIS 34 H -0.58 -0.13 -0.64 -0.55 8.41 6.52 1qnkA12 HIS 34 HA 0.00 0.26 0.96 -0.75 4.63 5.09 1qnkA12 HIS 34 HB2 0.00 0.11 -0.31 -0.04 3.26 3.02 1qnkA12 HIS 34 HB3 0.00 0.02 -0.03 -0.04 3.20 3.14 1qnkA12 HIS 34 HD2 0.00 0.37 -0.11 -0.04 6.97 7.19 1qnkA12 HIS 34 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 1qnkA12 CYS 35 H -0.47 0.03 -0.04 -0.55 8.50 7.47 1qnkA12 CYS 35 HA -0.02 0.19 0.91 -0.75 4.58 4.91 1qnkA12 CYS 35 HB2 0.03 -0.04 -0.49 -0.04 2.97 2.43 1qnkA12 CYS 35 HB3 -0.09 0.06 0.09 -0.04 2.97 2.99 1qnkA12 ALA 36 H -0.03 0.21 0.09 -0.55 8.40 8.13 1qnkA12 ALA 36 HA -0.05 0.21 0.67 -0.75 4.34 4.41 1qnkA12 ALA 36 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 1qnkA12 GLN 37 H -0.04 0.09 -0.59 -0.55 8.47 7.38 1qnkA12 GLN 37 HA -0.02 0.19 0.91 -0.75 4.36 4.69 1qnkA12 GLN 37 HB2 -0.01 0.04 -0.03 -0.04 2.15 2.12 1qnkA12 GLN 37 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1qnkA12 GLN 37 HG2 -0.01 0.04 -0.07 -0.04 2.40 2.32 1qnkA12 GLN 37 HG3 -0.01 0.13 -0.69 -0.04 2.39 1.78 1qnkA12 GLN 37 HE21 -0.00 0.05 -0.01 -0.04 6.97 6.97 1qnkA12 GLN 37 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 1qnkA12 THR 38 H -0.01 0.08 0.13 -0.55 8.28 7.93 1qnkA12 THR 38 HA -0.02 0.18 0.50 -0.75 4.39 4.30 1qnkA12 THR 38 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1qnkA12 THR 38 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1qnkA12 GLU 39 H -0.00 0.24 -0.01 -0.55 8.60 8.28 1qnkA12 GLU 39 HA 0.00 0.18 0.79 -0.75 4.29 4.51 1qnkA12 GLU 39 HB2 0.01 0.13 0.22 -0.04 2.09 2.40 1qnkA12 GLU 39 HB3 0.01 -0.05 0.07 -0.04 1.99 1.99 1qnkA12 GLU 39 HG2 -0.00 0.10 -0.78 -0.04 2.34 1.62 1qnkA12 GLU 39 HG3 0.01 -0.28 0.02 -0.04 2.34 2.06 1qnkA12 VAL 40 H 0.00 0.19 0.05 -0.55 8.24 7.93 1qnkA12 VAL 40 HA 0.00 0.11 0.76 -0.75 4.13 4.25 1qnkA12 VAL 40 HB 0.00 0.01 -0.02 -0.04 2.12 2.06 1qnkA12 VAL 40 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 1qnkA12 VAL 40 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.85 1qnkA12 ILE 41 H 0.00 1.11 0.58 -0.55 8.25 9.39 1qnkA12 ILE 41 HA 0.01 0.10 1.00 -0.75 4.18 4.53 1qnkA12 ILE 41 HB 0.01 -0.04 0.00 -0.04 1.89 1.81 1qnkA12 ILE 41 HG12 0.01 0.21 -0.01 -0.04 1.49 1.65 1qnkA12 ILE 41 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.07 1qnkA12 ILE 41 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1qnkA12 ILE 41 HD13 0.01 0.01 -0.49 -0.04 0.88 0.37 1qnkA12 ALA 42 H 0.01 0.22 0.13 -0.55 8.40 8.21 1qnkA12 ALA 42 HA 0.01 0.08 0.87 -0.75 4.34 4.54 1qnkA12 ALA 42 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1qnkA12 THR 43 H 0.00 0.26 0.03 -0.55 8.28 8.02 1qnkA12 THR 43 HA 0.00 0.13 0.80 -0.75 4.39 4.57 1qnkA12 THR 43 HB 0.00 -0.08 0.08 -0.04 4.32 4.28 1qnkA12 THR 43 HG23 0.00 0.06 -0.08 -0.04 1.22 1.17 1qnkA12 LEU 44 H 0.00 1.03 0.33 -0.55 8.37 9.19 1qnkA12 LEU 44 HA 0.00 0.12 0.46 -0.75 4.35 4.18 1qnkA12 LEU 44 HB2 0.01 0.02 -0.44 -0.04 1.64 1.18 1qnkA12 LEU 44 HB3 0.00 -0.34 -0.01 -0.04 1.64 1.25 1qnkA12 LEU 44 HG 0.01 0.03 -0.19 -0.04 1.64 1.45 1qnkA12 LEU 44 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 1qnkA12 LEU 44 HD23 0.01 -0.04 0.01 -0.04 0.89 0.82 1qnkA12 LYS 45 H 0.00 0.72 0.26 -0.55 8.42 8.85 1qnkA12 LYS 45 HA -0.00 0.11 0.47 -0.75 4.32 4.15 1qnkA12 LYS 45 HB2 -0.01 0.13 -0.04 -0.04 1.87 1.91 1qnkA12 LYS 45 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 1qnkA12 LYS 45 HG2 -0.00 -0.03 0.15 -0.04 1.46 1.53 1qnkA12 LYS 45 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1qnkA12 LYS 45 HD2 -0.01 -0.04 -0.14 -0.04 1.69 1.46 1qnkA12 LYS 45 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.66 1qnkA12 LYS 45 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1qnkA12 LYS 45 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1qnkA12 ASN 46 H 0.00 -0.12 -0.52 -0.55 8.53 7.34 1qnkA12 ASN 46 HA 0.00 0.27 0.76 -0.75 4.76 5.03 1qnkA12 ASN 46 HB2 0.00 0.06 0.04 -0.04 2.88 2.95 1qnkA12 ASN 46 HB3 0.00 -0.10 0.03 -0.04 2.79 2.68 1qnkA12 ASN 46 HD21 0.00 -0.10 -0.08 -0.04 7.03 6.81 1qnkA12 ASN 46 HD22 0.00 0.05 -0.12 -0.04 7.74 7.64 1qnkA12 GLY 47 H 0.00 0.33 -0.30 -0.55 8.43 7.92 1qnkA12 GLY 47 HA2 0.00 0.18 0.79 -0.51 4.01 4.47 1qnkA12 GLY 47 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 1qnkA12 GLN 48 H 0.00 -0.12 -0.15 -0.55 8.47 7.66 1qnkA12 GLN 48 HA 0.00 0.24 0.64 -0.75 4.36 4.49 1qnkA12 GLN 48 HB2 0.01 -0.08 0.03 -0.04 2.15 2.07 1qnkA12 GLN 48 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1qnkA12 GLN 48 HG2 0.00 0.05 0.03 -0.04 2.40 2.45 1qnkA12 GLN 48 HG3 0.00 0.04 -0.11 -0.04 2.39 2.28 1qnkA12 GLN 48 HE21 0.00 0.01 0.07 -0.04 6.97 7.01 1qnkA12 GLN 48 HE22 0.00 -0.00 0.02 -0.04 7.69 7.68 1qnkA12 LYS 49 H 0.01 0.28 0.24 -0.55 8.42 8.39 1qnkA12 LYS 49 HA 0.01 0.18 1.00 -0.75 4.32 4.75 1qnkA12 LYS 49 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 1qnkA12 LYS 49 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.72 1qnkA12 LYS 49 HG2 0.00 -0.03 -0.11 -0.04 1.46 1.28 1qnkA12 LYS 49 HG3 0.00 0.25 -0.29 -0.04 1.46 1.38 1qnkA12 LYS 49 HD2 0.00 -0.05 -0.15 -0.04 1.69 1.45 1qnkA12 LYS 49 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.56 1qnkA12 LYS 49 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.87 1qnkA12 LYS 49 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 1qnkA12 ALA 50 H 0.01 0.71 0.27 -0.55 8.40 8.85 1qnkA12 ALA 50 HA 0.01 0.14 0.93 -0.75 4.34 4.66 1qnkA12 ALA 50 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.35 1qnkA12 CYS 51 H 0.01 0.15 0.10 -0.55 8.50 8.20 1qnkA12 CYS 51 HA 0.01 0.13 0.69 -0.75 4.58 4.65 1qnkA12 CYS 51 HB2 0.01 -0.09 0.10 -0.04 2.97 2.95 1qnkA12 CYS 51 HB3 0.00 0.12 0.12 -0.04 2.97 3.18 1qnkA12 LEU 52 H 0.01 0.86 0.36 -0.55 8.37 9.05 1qnkA12 LEU 52 HA 0.00 -0.03 0.94 -0.75 4.35 4.51 1qnkA12 LEU 52 HB2 0.00 0.03 -0.10 -0.04 1.64 1.53 1qnkA12 LEU 52 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.54 1qnkA12 LEU 52 HG 0.01 0.14 -0.32 -0.04 1.64 1.43 1qnkA12 LEU 52 HD13 0.01 0.02 -0.19 -0.04 0.93 0.73 1qnkA12 LEU 52 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1qnkA12 ASN 53 H 0.00 0.24 0.11 -0.55 8.53 8.34 1qnkA12 ASN 53 HA 0.00 0.26 0.84 -0.75 4.76 5.11 1qnkA12 ASN 53 HB2 0.00 0.26 0.03 -0.04 2.88 3.13 1qnkA12 ASN 53 HB3 0.00 -0.09 0.14 -0.04 2.79 2.79 1qnkA12 ASN 53 HD21 -0.00 0.02 -0.23 -0.04 7.03 6.78 1qnkA12 ASN 53 HD22 -0.00 0.09 -0.09 -0.04 7.74 7.69 1qnkA12 PRO 54 HA -0.00 0.13 0.45 -0.51 4.44 4.52 1qnkA12 PRO 54 HB2 -0.00 0.06 0.07 -0.04 2.28 2.37 1qnkA12 PRO 54 HB3 -0.00 -0.00 0.06 -0.04 2.02 2.03 1qnkA12 PRO 54 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1qnkA12 PRO 54 HG3 -0.00 -0.06 -0.13 -0.04 2.03 1.80 1qnkA12 PRO 54 HD2 -0.00 0.12 0.18 -0.04 3.68 3.93 1qnkA12 PRO 54 HD3 0.00 0.34 0.28 -0.04 3.65 4.23 1qnkA12 ALA 55 H -0.00 0.02 -0.66 -0.55 8.40 7.21 1qnkA12 ALA 55 HA -0.00 0.24 0.79 -0.75 4.34 4.61 1qnkA12 ALA 55 HB3 -0.00 0.01 0.06 -0.04 1.41 1.43 1qnkA12 SER 56 H -0.00 0.29 -0.32 -0.55 8.46 7.89 1qnkA12 SER 56 HA -0.00 0.30 1.03 -0.75 4.49 5.07 1qnkA12 SER 56 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 1qnkA12 SER 56 HB3 0.00 0.16 0.17 -0.04 3.93 4.22 1qnkA12 PRO 57 HA 0.00 0.18 0.52 -0.51 4.44 4.62 1qnkA12 PRO 57 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 1qnkA12 PRO 57 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1qnkA12 PRO 57 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1qnkA12 PRO 57 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1qnkA12 PRO 57 HD2 -0.00 0.07 0.29 -0.04 3.68 4.00 1qnkA12 PRO 57 HD3 -0.00 0.28 0.26 -0.04 3.65 4.15 1qnkA12 MET 58 H 0.00 0.22 -0.00 -0.55 8.47 8.14 1qnkA12 MET 58 HA 0.00 0.16 0.54 -0.75 4.52 4.47 1qnkA12 MET 58 HB2 -0.00 0.03 0.16 -0.04 2.15 2.29 1qnkA12 MET 58 HB3 0.00 0.17 0.10 -0.04 2.03 2.26 1qnkA12 MET 58 HG2 0.00 0.04 0.01 -0.04 2.63 2.63 1qnkA12 MET 58 HG3 0.01 -0.05 0.09 -0.04 2.56 2.57 1qnkA12 MET 58 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99 1qnkA12 VAL 59 H 0.00 0.16 -0.42 -0.55 8.24 7.43 1qnkA12 VAL 59 HA 0.01 0.03 0.40 -0.75 4.13 3.81 1qnkA12 VAL 59 HB 0.00 0.21 0.09 -0.04 2.12 2.39 1qnkA12 VAL 59 HG13 0.00 -0.04 -0.20 -0.04 0.97 0.69 1qnkA12 VAL 59 HG23 0.00 0.00 -0.09 -0.04 0.95 0.83 1qnkA12 LYS 60 H 0.00 0.27 -0.80 -0.55 8.42 7.33 1qnkA12 LYS 60 HA 0.00 0.13 0.78 -0.75 4.32 4.48 1qnkA12 LYS 60 HB2 0.00 0.15 0.07 -0.04 1.87 2.05 1qnkA12 LYS 60 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1qnkA12 LYS 60 HG2 0.00 0.14 -0.04 -0.04 1.46 1.53 1qnkA12 LYS 60 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 1qnkA12 LYS 60 HD2 0.00 -0.01 -0.18 -0.04 1.69 1.45 1qnkA12 LYS 60 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 1qnkA12 LYS 60 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1qnkA12 LYS 60 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1qnkA12 LYS 61 H 0.01 0.32 -0.37 -0.55 8.42 7.82 1qnkA12 LYS 61 HA 0.01 0.20 0.92 -0.75 4.32 4.69 1qnkA12 LYS 61 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 1qnkA12 LYS 61 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 1qnkA12 LYS 61 HG2 0.00 0.07 -0.31 -0.04 1.46 1.18 1qnkA12 LYS 61 HG3 0.00 0.15 -0.03 -0.04 1.46 1.54 1qnkA12 LYS 61 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1qnkA12 LYS 61 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1qnkA12 LYS 61 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1qnkA12 LYS 61 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 1qnkA12 ILE 62 H 0.01 0.12 -0.03 -0.55 8.25 7.79 1qnkA12 ILE 62 HA 0.02 0.21 0.69 -0.75 4.18 4.34 1qnkA12 ILE 62 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 1qnkA12 ILE 62 HG12 0.03 0.05 -0.06 -0.04 1.49 1.47 1qnkA12 ILE 62 HG13 0.02 0.03 -0.04 -0.04 1.21 1.17 1qnkA12 ILE 62 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1qnkA12 ILE 62 HD13 0.01 -0.05 -0.14 -0.04 0.88 0.67 1qnkA12 ILE 63 H 0.01 0.03 -0.32 -0.55 8.25 7.41 1qnkA12 ILE 63 HA 0.01 0.22 0.71 -0.75 4.18 4.36 1qnkA12 ILE 63 HB 0.00 0.04 0.09 -0.04 1.89 1.99 1qnkA12 ILE 63 HG12 0.00 -0.00 -0.06 -0.04 1.49 1.39 1qnkA12 ILE 63 HG13 0.01 -0.08 -0.20 -0.04 1.21 0.89 1qnkA12 ILE 63 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 1qnkA12 ILE 63 HD13 0.00 -0.01 -0.00 -0.04 0.88 0.82 1qnkA12 GLU 64 H 0.00 0.16 -0.19 -0.55 8.60 8.03 1qnkA12 GLU 64 HA 0.00 0.08 0.30 -0.75 4.29 3.92 1qnkA12 GLU 64 HB2 0.00 0.06 0.06 -0.04 2.09 2.17 1qnkA12 GLU 64 HB3 0.00 0.03 0.01 -0.04 1.99 1.99 1qnkA12 GLU 64 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1qnkA12 GLU 64 HG3 0.00 -0.14 0.06 -0.04 2.34 2.23 1qnkA12 LYS 65 H 0.01 0.09 -0.70 -0.55 8.42 7.26 1qnkA12 LYS 65 HA 0.00 0.09 0.39 -0.75 4.32 4.05 1qnkA12 LYS 65 HB2 0.01 0.12 0.05 -0.04 1.87 2.02 1qnkA12 LYS 65 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 1qnkA12 LYS 65 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1qnkA12 LYS 65 HG3 0.01 0.10 0.08 -0.04 1.46 1.61 1qnkA12 LYS 65 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1qnkA12 LYS 65 HD3 0.01 0.00 0.00 -0.04 1.68 1.66 1qnkA12 LYS 65 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.91 1qnkA12 LYS 65 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1qnkA12 MET 66 H 0.00 0.12 -0.61 -0.55 8.47 7.44 1qnkA12 MET 66 HA -0.00 0.12 0.37 -0.75 4.52 4.25 1qnkA12 MET 66 HB2 0.00 0.06 0.22 -0.04 2.15 2.40 1qnkA12 MET 66 HB3 0.00 -0.05 -0.09 -0.04 2.03 1.85 1qnkA12 MET 66 HG2 0.00 0.06 -0.01 -0.04 2.63 2.64 1qnkA12 MET 66 HG3 0.00 -0.12 -0.18 -0.04 2.56 2.23 1qnkA12 MET 66 HE3 0.00 0.00 -0.16 -0.04 2.10 1.91 1qnkA12 LEU 67 H 0.00 0.35 -0.32 -0.55 8.37 7.85 1qnkA12 LEU 67 HA 0.00 0.06 0.40 -0.75 4.35 4.05 1qnkA12 LEU 67 HB2 0.00 0.11 0.06 -0.04 1.64 1.77 1qnkA12 LEU 67 HB3 0.00 -0.03 0.05 -0.04 1.64 1.63 1qnkA12 LEU 67 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1qnkA12 LEU 67 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 1qnkA12 LEU 67 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.81 1qnkA12 LYS 68 H 0.00 0.19 -0.80 -0.55 8.42 7.26 1qnkA12 LYS 68 HA -0.00 0.11 0.82 -0.75 4.32 4.50 1qnkA12 LYS 68 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 1qnkA12 LYS 68 HB3 0.00 -0.02 -0.09 -0.04 1.79 1.63 1qnkA12 LYS 68 HG2 0.00 0.03 -0.03 -0.04 1.46 1.42 1qnkA12 LYS 68 HG3 0.00 -0.03 -0.04 -0.04 1.46 1.35 1qnkA12 LYS 68 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1qnkA12 LYS 68 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 1qnkA12 LYS 68 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1qnkA12 LYS 68 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1qnkA12 ASN 69 H -0.00 0.37 -0.00 -0.55 8.53 8.35 1qnkA12 ASN 69 HA -0.01 0.03 0.38 -0.75 4.76 4.41 1qnkA12 ASN 69 HB2 -0.00 0.06 -0.10 -0.04 2.88 2.79 1qnkA12 ASN 69 HB3 -0.00 0.07 0.01 -0.04 2.79 2.82 1qnkA12 ASN 69 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1qnkA12 ASN 69 HD22 -0.01 -0.06 -0.09 -0.04 7.74 7.54 1qnkA12 GLY 70 H -0.00 0.40 0.41 -0.55 8.43 8.69 1qnkA12 GLY 70 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 1qnkA12 GLY 70 HA3 -0.00 -0.11 0.43 -0.51 4.01 3.82 1qnkA12 LYS 71 H -0.01 -0.00 0.11 -0.55 8.42 7.97 1qnkA12 LYS 71 HA -0.01 0.21 0.48 -0.75 4.32 4.25 1qnkA12 LYS 71 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1qnkA12 LYS 71 HB3 -0.01 -0.15 0.13 -0.04 1.79 1.73 1qnkA12 LYS 71 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.35 1qnkA12 LYS 71 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1qnkA12 LYS 71 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1qnkA12 LYS 71 HD3 -0.01 0.11 -0.04 -0.04 1.68 1.70 1qnkA12 LYS 71 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1qnkA12 LYS 71 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1qnkA12 SER 72 H -0.01 0.15 -0.02 -0.55 8.46 8.04 1qnkA12 SER 72 HA -0.01 -0.03 0.32 -0.75 4.49 4.02 1qnkA12 SER 72 HB2 -0.01 -0.08 0.13 -0.04 3.95 3.95 1qnkA12 SER 72 HB3 -0.01 0.23 0.25 -0.04 3.93 4.36 1qnkA12 ASN 73 H -0.01 0.06 0.04 -0.55 8.53 8.08 1qnkA12 ASN 73 HA -0.00 0.05 0.21 -0.75 4.76 4.26 1qnkA12 ASN 73 HB2 -0.00 -0.03 -0.20 -0.04 2.88 2.61 1qnkA12 ASN 73 HB3 -0.00 0.14 0.06 -0.04 2.79 2.94 1qnkA12 ASN 73 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.97 1qnkA12 ASN 73 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72