============================================================================= 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 18.871 -1.229 6.255 -99.200 -91.000 HIS 30 0.900 -7.392 -12.742 -8.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qnkA4 THR 5 H -0.00 0.20 0.05 -0.55 8.28 7.98 1qnkA4 THR 5 HA -0.02 -0.11 0.20 -0.75 4.39 3.70 1qnkA4 THR 5 HB -0.04 -0.04 -0.04 -0.04 4.32 4.16 1qnkA4 THR 5 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 1qnkA4 GLU 6 H -0.02 0.15 -0.01 -0.55 8.60 8.18 1qnkA4 GLU 6 HA 0.01 0.28 1.02 -0.75 4.29 4.85 1qnkA4 GLU 6 HB2 0.00 -0.02 0.00 -0.04 2.09 2.03 1qnkA4 GLU 6 HB3 -0.00 -0.02 0.21 -0.04 1.99 2.13 1qnkA4 GLU 6 HG2 0.01 0.09 -0.04 -0.04 2.34 2.37 1qnkA4 GLU 6 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 1qnkA4 LEU 7 H 0.01 0.23 -0.09 -0.55 8.37 7.98 1qnkA4 LEU 7 HA -0.02 0.18 0.84 -0.75 4.35 4.60 1qnkA4 LEU 7 HB2 -0.31 -0.02 -0.03 -0.04 1.64 1.24 1qnkA4 LEU 7 HB3 -0.20 0.04 0.04 -0.04 1.64 1.48 1qnkA4 LEU 7 HG -0.11 0.02 -0.25 -0.04 1.64 1.26 1qnkA4 LEU 7 HD13 -0.15 -0.02 -0.21 -0.04 0.93 0.51 1qnkA4 LEU 7 HD23 -0.25 0.01 -0.05 -0.04 0.89 0.55 1qnkA4 ARG 8 H 0.06 0.13 0.00 -0.55 8.46 8.10 1qnkA4 ARG 8 HA 0.09 0.27 0.71 -0.75 4.34 4.66 1qnkA4 ARG 8 HB2 0.04 0.12 0.11 -0.04 1.90 2.12 1qnkA4 ARG 8 HB3 0.03 -0.04 0.15 -0.04 1.80 1.91 1qnkA4 ARG 8 HG2 0.04 0.16 -0.77 -0.04 1.67 1.05 1qnkA4 ARG 8 HG3 0.02 0.02 -0.20 -0.04 1.67 1.47 1qnkA4 ARG 8 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1qnkA4 ARG 8 HD3 0.02 0.03 -0.08 -0.04 3.22 3.15 1qnkA4 CYS 9 H 0.04 0.16 0.13 -0.55 8.50 8.27 1qnkA4 CYS 9 HA 0.05 0.21 0.77 -0.75 4.58 4.85 1qnkA4 CYS 9 HB2 0.02 0.06 0.11 -0.04 2.97 3.11 1qnkA4 CYS 9 HB3 0.01 -0.08 0.09 -0.04 2.97 2.96 1qnkA4 GLN 10 H 0.03 0.23 0.13 -0.55 8.47 8.32 1qnkA4 GLN 10 HA 0.02 0.18 0.67 -0.75 4.36 4.48 1qnkA4 GLN 10 HB2 0.04 0.04 0.08 -0.04 2.15 2.26 1qnkA4 GLN 10 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1qnkA4 GLN 10 HG2 0.02 0.01 0.09 -0.04 2.40 2.48 1qnkA4 GLN 10 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 1qnkA4 GLN 10 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 1qnkA4 GLN 10 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 1qnkA4 CYS 11 H 0.02 0.09 -0.34 -0.55 8.50 7.72 1qnkA4 CYS 11 HA 0.01 0.14 0.98 -0.75 4.58 4.96 1qnkA4 CYS 11 HB2 0.01 -0.08 0.07 -0.04 2.97 2.94 1qnkA4 CYS 11 HB3 0.01 0.15 0.02 -0.04 2.97 3.10 1qnkA4 LEU 12 H 0.01 0.13 0.10 -0.55 8.37 8.06 1qnkA4 LEU 12 HA 0.01 0.16 0.65 -0.75 4.35 4.41 1qnkA4 LEU 12 HB2 0.01 -0.02 0.03 -0.04 1.64 1.62 1qnkA4 LEU 12 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 1qnkA4 LEU 12 HG 0.01 -0.03 -0.12 -0.04 1.64 1.45 1qnkA4 LEU 12 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1qnkA4 LEU 12 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1qnkA4 GLN 13 H 0.01 0.03 0.04 -0.55 8.47 8.00 1qnkA4 GLN 13 HA 0.00 0.26 0.80 -0.75 4.36 4.67 1qnkA4 GLN 13 HB2 0.00 -0.02 -0.14 -0.04 2.15 1.95 1qnkA4 GLN 13 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 1qnkA4 GLN 13 HG2 0.00 0.04 0.07 -0.04 2.40 2.47 1qnkA4 GLN 13 HG3 0.00 0.02 0.18 -0.04 2.39 2.55 1qnkA4 GLN 13 HE21 0.00 0.00 0.04 -0.04 6.97 6.98 1qnkA4 GLN 13 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 1qnkA4 THR 14 H 0.00 0.30 0.14 -0.55 8.28 8.18 1qnkA4 THR 14 HA 0.00 0.13 0.20 -0.75 4.39 3.96 1qnkA4 THR 14 HB 0.00 -0.12 -0.60 -0.04 4.32 3.57 1qnkA4 THR 14 HG23 0.00 -0.01 -0.26 -0.04 1.22 0.90 1qnkA4 LEU 15 H 0.00 0.25 0.24 -0.55 8.37 8.31 1qnkA4 LEU 15 HA 0.00 0.21 0.95 -0.75 4.35 4.75 1qnkA4 LEU 15 HB2 0.01 -0.07 0.00 -0.04 1.64 1.54 1qnkA4 LEU 15 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 1qnkA4 LEU 15 HG 0.01 -0.03 -0.42 -0.04 1.64 1.15 1qnkA4 LEU 15 HD13 0.01 -0.05 -0.19 -0.04 0.93 0.67 1qnkA4 LEU 15 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 1qnkA4 GLN 16 H -0.00 0.26 0.01 -0.55 8.47 8.20 1qnkA4 GLN 16 HA -0.00 0.08 0.85 -0.75 4.36 4.53 1qnkA4 GLN 16 HB2 -0.00 0.02 0.02 -0.04 2.15 2.15 1qnkA4 GLN 16 HB3 -0.00 0.05 0.18 -0.04 2.02 2.20 1qnkA4 GLN 16 HG2 -0.01 0.04 0.15 -0.04 2.40 2.55 1qnkA4 GLN 16 HG3 -0.01 -0.06 -0.01 -0.04 2.39 2.27 1qnkA4 GLN 16 HE21 -0.00 -0.08 -0.01 -0.04 6.97 6.84 1qnkA4 GLN 16 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.70 1qnkA4 GLY 17 H -0.00 0.18 -0.31 -0.55 8.43 7.75 1qnkA4 GLY 17 HA2 -0.02 0.18 0.64 -0.51 4.01 4.31 1qnkA4 GLY 17 HA3 -0.01 -0.01 0.29 -0.51 4.01 3.77 1qnkA4 ILE 18 H 0.00 0.15 0.08 -0.55 8.25 7.94 1qnkA4 ILE 18 HA 0.01 0.24 0.90 -0.75 4.18 4.58 1qnkA4 ILE 18 HB 0.02 -0.03 -0.02 -0.04 1.89 1.81 1qnkA4 ILE 18 HG12 0.01 -0.03 -0.42 -0.04 1.49 1.00 1qnkA4 ILE 18 HG13 0.01 0.02 -0.11 -0.04 1.21 1.09 1qnkA4 ILE 18 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1qnkA4 ILE 18 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 1qnkA4 HIS 19 H 0.10 0.14 0.13 -0.55 8.41 8.24 1qnkA4 HIS 19 HA 0.00 0.11 0.44 -0.75 4.63 4.43 1qnkA4 HIS 19 HB2 0.00 0.07 0.18 -0.04 3.26 3.46 1qnkA4 HIS 19 HB3 0.00 -0.10 0.08 -0.04 3.20 3.13 1qnkA4 HIS 19 HD2 0.00 -0.11 0.10 -0.04 6.97 6.91 1qnkA4 HIS 19 HE1 0.00 0.04 0.00 -0.04 7.75 7.75 1qnkA4 LEU 20 H 0.23 0.21 0.21 -0.55 8.37 8.47 1qnkA4 LEU 20 HA 0.05 0.11 0.67 -0.75 4.35 4.42 1qnkA4 LEU 20 HB2 0.05 0.01 0.15 -0.04 1.64 1.81 1qnkA4 LEU 20 HB3 0.08 -0.01 0.14 -0.04 1.64 1.80 1qnkA4 LEU 20 HG 0.03 0.06 0.09 -0.04 1.64 1.78 1qnkA4 LEU 20 HD13 0.02 0.02 0.10 -0.04 0.93 1.02 1qnkA4 LEU 20 HD23 0.02 0.04 -0.07 -0.04 0.89 0.84 1qnkA4 LYS 21 H 0.02 -0.08 -0.58 -0.55 8.42 7.24 1qnkA4 LYS 21 HA -0.05 0.27 0.66 -0.75 4.32 4.44 1qnkA4 LYS 21 HB2 -0.22 0.04 0.03 -0.04 1.87 1.68 1qnkA4 LYS 21 HB3 -0.54 -0.10 0.03 -0.04 1.79 1.13 1qnkA4 LYS 21 HG2 -0.23 -0.02 -0.03 -0.04 1.46 1.13 1qnkA4 LYS 21 HG3 -0.14 0.01 -0.30 -0.04 1.46 0.99 1qnkA4 LYS 21 HD2 -0.07 0.04 0.12 -0.04 1.69 1.74 1qnkA4 LYS 21 HD3 -0.08 0.03 0.09 -0.04 1.68 1.67 1qnkA4 LYS 21 HE2 -0.08 -0.01 -0.00 -0.04 2.99 2.86 1qnkA4 LYS 21 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 1qnkA4 ASN 22 H 0.00 0.08 -0.20 -0.55 8.53 7.87 1qnkA4 ASN 22 HA -0.02 0.21 0.77 -0.75 4.76 4.96 1qnkA4 ASN 22 HB2 0.02 0.05 0.09 -0.04 2.88 2.99 1qnkA4 ASN 22 HB3 0.01 -0.06 -0.09 -0.04 2.79 2.61 1qnkA4 ASN 22 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1qnkA4 ASN 22 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.70 1qnkA4 ILE 23 H 0.02 0.04 -0.03 -0.55 8.25 7.73 1qnkA4 ILE 23 HA 0.01 0.16 0.48 -0.75 4.18 4.07 1qnkA4 ILE 23 HB 0.02 -0.06 0.14 -0.04 1.89 1.95 1qnkA4 ILE 23 HG12 0.01 0.00 -0.00 -0.04 1.49 1.47 1qnkA4 ILE 23 HG13 0.01 -0.07 -0.08 -0.04 1.21 1.04 1qnkA4 ILE 23 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1qnkA4 ILE 23 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.80 1qnkA4 GLN 24 H 0.00 0.68 0.32 -0.55 8.47 8.92 1qnkA4 GLN 24 HA 0.00 0.25 0.91 -0.75 4.36 4.77 1qnkA4 GLN 24 HB2 -0.00 -0.08 -0.32 -0.04 2.15 1.71 1qnkA4 GLN 24 HB3 0.00 -0.01 -0.24 -0.04 2.02 1.73 1qnkA4 GLN 24 HG2 -0.00 0.05 0.11 -0.04 2.40 2.51 1qnkA4 GLN 24 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 1qnkA4 GLN 24 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 1qnkA4 GLN 24 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 1qnkA4 SER 25 H 0.00 0.24 0.27 -0.55 8.46 8.43 1qnkA4 SER 25 HA 0.00 0.27 0.76 -0.75 4.49 4.76 1qnkA4 SER 25 HB2 0.00 -0.06 -0.06 -0.04 3.95 3.80 1qnkA4 SER 25 HB3 0.00 0.08 0.11 -0.04 3.93 4.08 1qnkA4 VAL 26 H 0.00 0.31 0.19 -0.55 8.24 8.20 1qnkA4 VAL 26 HA 0.01 0.10 1.05 -0.75 4.13 4.53 1qnkA4 VAL 26 HB 0.00 0.04 0.05 -0.04 2.12 2.17 1qnkA4 VAL 26 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1qnkA4 VAL 26 HG23 0.01 0.01 -0.23 -0.04 0.95 0.69 1qnkA4 LYS 27 H 0.01 0.59 0.31 -0.55 8.42 8.77 1qnkA4 LYS 27 HA 0.00 0.14 0.99 -0.75 4.32 4.70 1qnkA4 LYS 27 HB2 0.01 -0.01 -0.09 -0.04 1.87 1.74 1qnkA4 LYS 27 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 1qnkA4 LYS 27 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.37 1qnkA4 LYS 27 HG3 0.01 -0.04 -0.24 -0.04 1.46 1.15 1qnkA4 LYS 27 HD2 0.01 -0.13 0.13 -0.04 1.69 1.65 1qnkA4 LYS 27 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 1qnkA4 LYS 27 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.84 1qnkA4 LYS 27 HE3 0.01 0.16 -0.12 -0.04 2.99 3.00 1qnkA4 VAL 28 H 0.00 0.26 0.15 -0.55 8.24 8.10 1qnkA4 VAL 28 HA 0.00 0.10 1.01 -0.75 4.13 4.49 1qnkA4 VAL 28 HB 0.00 0.04 0.11 -0.04 2.12 2.23 1qnkA4 VAL 28 HG13 0.00 0.00 -0.15 -0.04 0.97 0.78 1qnkA4 VAL 28 HG23 0.00 -0.01 -0.12 -0.04 0.95 0.78 1qnkA4 LYS 29 H 0.00 0.33 0.01 -0.55 8.42 8.21 1qnkA4 LYS 29 HA 0.01 0.16 1.00 -0.75 4.32 4.73 1qnkA4 LYS 29 HB2 0.01 -0.04 -0.05 -0.04 1.87 1.75 1qnkA4 LYS 29 HB3 0.01 -0.02 0.26 -0.04 1.79 2.00 1qnkA4 LYS 29 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 1qnkA4 LYS 29 HG3 0.03 -0.05 0.02 -0.04 1.46 1.41 1qnkA4 LYS 29 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 1qnkA4 LYS 29 HD3 0.02 0.19 -0.13 -0.04 1.68 1.72 1qnkA4 LYS 29 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 1qnkA4 LYS 29 HE3 0.07 -0.06 -0.00 -0.04 2.99 2.96 1qnkA4 SER 30 H -0.00 0.12 -0.03 -0.55 8.46 8.00 1qnkA4 SER 30 HA -0.01 -0.10 0.30 -0.75 4.49 3.92 1qnkA4 SER 30 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 1qnkA4 SER 30 HB3 -0.01 -0.07 0.11 -0.04 3.93 3.93 1qnkA4 PRO 31 HA -0.10 0.18 0.60 -0.51 4.44 4.61 1qnkA4 PRO 31 HB2 -0.07 0.07 0.16 -0.04 2.28 2.39 1qnkA4 PRO 31 HB3 -0.06 -0.08 -0.26 -0.04 2.02 1.59 1qnkA4 PRO 31 HG2 -0.04 0.02 -0.07 -0.04 2.03 1.91 1qnkA4 PRO 31 HG3 -0.03 -0.01 -0.23 -0.04 2.03 1.72 1qnkA4 PRO 31 HD2 -0.03 0.06 0.13 -0.04 3.68 3.80 1qnkA4 PRO 31 HD3 -0.02 -0.02 0.07 -0.04 3.65 3.64 1qnkA4 GLY 32 H -0.25 0.88 0.39 -0.55 8.43 8.90 1qnkA4 GLY 32 HA2 -0.37 -0.00 0.36 -0.51 4.01 3.48 1qnkA4 GLY 32 HA3 -0.11 0.16 0.61 -0.51 4.01 4.17 1qnkA4 PRO 33 HA -0.01 0.14 0.44 -0.51 4.44 4.51 1qnkA4 PRO 33 HB2 0.08 0.05 0.08 -0.04 2.28 2.45 1qnkA4 PRO 33 HB3 0.04 0.03 0.10 -0.04 2.02 2.14 1qnkA4 PRO 33 HG2 0.20 0.03 0.01 -0.04 2.03 2.24 1qnkA4 PRO 33 HG3 0.08 0.05 0.06 -0.04 2.03 2.17 1qnkA4 PRO 33 HD2 0.19 0.08 0.16 -0.04 3.68 4.08 1qnkA4 PRO 33 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 1qnkA4 HIS 34 H -0.50 -0.12 -0.63 -0.55 8.41 6.62 1qnkA4 HIS 34 HA 0.00 0.26 0.93 -0.75 4.63 5.07 1qnkA4 HIS 34 HB2 0.00 0.16 -0.46 -0.04 3.26 2.92 1qnkA4 HIS 34 HB3 0.00 -0.06 -0.06 -0.04 3.20 3.04 1qnkA4 HIS 34 HD2 0.00 0.38 -0.04 -0.04 6.97 7.27 1qnkA4 HIS 34 HE1 0.00 0.03 0.00 -0.04 7.75 7.74 1qnkA4 CYS 35 H -0.54 -0.00 -0.03 -0.55 8.50 7.38 1qnkA4 CYS 35 HA -0.04 0.22 0.96 -0.75 4.58 4.98 1qnkA4 CYS 35 HB2 -0.03 0.19 -0.28 -0.04 2.97 2.82 1qnkA4 CYS 35 HB3 -0.08 0.09 0.03 -0.04 2.97 2.97 1qnkA4 ALA 36 H -0.04 0.21 0.07 -0.55 8.40 8.09 1qnkA4 ALA 36 HA -0.06 0.19 0.71 -0.75 4.34 4.42 1qnkA4 ALA 36 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1qnkA4 GLN 37 H -0.05 0.08 -0.60 -0.55 8.47 7.35 1qnkA4 GLN 37 HA -0.02 0.21 0.97 -0.75 4.36 4.77 1qnkA4 GLN 37 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.09 1qnkA4 GLN 37 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1qnkA4 GLN 37 HG2 -0.02 -0.20 -0.54 -0.04 2.40 1.61 1qnkA4 GLN 37 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 1qnkA4 GLN 37 HE21 -0.01 -0.04 -0.13 -0.04 6.97 6.75 1qnkA4 GLN 37 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1qnkA4 THR 38 H -0.01 0.10 0.15 -0.55 8.28 7.96 1qnkA4 THR 38 HA -0.02 0.16 0.47 -0.75 4.39 4.26 1qnkA4 THR 38 HB -0.01 -0.01 0.10 -0.04 4.32 4.37 1qnkA4 THR 38 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.11 1qnkA4 GLU 39 H -0.00 0.14 -0.07 -0.55 8.60 8.12 1qnkA4 GLU 39 HA 0.00 0.17 0.77 -0.75 4.29 4.48 1qnkA4 GLU 39 HB2 0.01 0.36 0.21 -0.04 2.09 2.62 1qnkA4 GLU 39 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 1qnkA4 GLU 39 HG2 0.01 -0.37 0.10 -0.04 2.34 2.05 1qnkA4 GLU 39 HG3 0.00 0.37 -0.04 -0.04 2.34 2.63 1qnkA4 VAL 40 H 0.00 0.20 0.04 -0.55 8.24 7.93 1qnkA4 VAL 40 HA 0.00 0.16 0.81 -0.75 4.13 4.35 1qnkA4 VAL 40 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1qnkA4 VAL 40 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 1qnkA4 VAL 40 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1qnkA4 ILE 41 H 0.01 1.13 0.48 -0.55 8.25 9.32 1qnkA4 ILE 41 HA 0.01 0.06 0.95 -0.75 4.18 4.44 1qnkA4 ILE 41 HB 0.01 0.00 0.08 -0.04 1.89 1.94 1qnkA4 ILE 41 HG12 0.01 0.03 -0.17 -0.04 1.49 1.32 1qnkA4 ILE 41 HG13 0.01 -0.06 -0.99 -0.04 1.21 0.12 1qnkA4 ILE 41 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 1qnkA4 ILE 41 HD13 0.01 0.05 -0.10 -0.04 0.88 0.79 1qnkA4 ALA 42 H 0.01 0.39 0.09 -0.55 8.40 8.34 1qnkA4 ALA 42 HA 0.01 0.12 1.09 -0.75 4.34 4.80 1qnkA4 ALA 42 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1qnkA4 THR 43 H 0.01 0.37 0.09 -0.55 8.28 8.19 1qnkA4 THR 43 HA 0.00 0.15 0.75 -0.75 4.39 4.55 1qnkA4 THR 43 HB 0.00 -0.12 0.08 -0.04 4.32 4.24 1qnkA4 THR 43 HG23 0.00 0.08 -0.05 -0.04 1.22 1.21 1qnkA4 LEU 44 H 0.00 1.15 0.31 -0.55 8.37 9.29 1qnkA4 LEU 44 HA 0.00 0.20 0.66 -0.75 4.35 4.46 1qnkA4 LEU 44 HB2 0.00 0.02 -0.49 -0.04 1.64 1.13 1qnkA4 LEU 44 HB3 0.00 -0.34 -0.02 -0.04 1.64 1.24 1qnkA4 LEU 44 HG 0.01 0.03 -0.23 -0.04 1.64 1.41 1qnkA4 LEU 44 HD13 0.01 0.01 -0.14 -0.04 0.93 0.76 1qnkA4 LEU 44 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1qnkA4 LYS 45 H -0.00 0.76 0.27 -0.55 8.42 8.89 1qnkA4 LYS 45 HA -0.00 0.11 0.48 -0.75 4.32 4.15 1qnkA4 LYS 45 HB2 -0.01 0.06 0.00 -0.04 1.87 1.88 1qnkA4 LYS 45 HB3 -0.01 0.07 0.15 -0.04 1.79 1.96 1qnkA4 LYS 45 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1qnkA4 LYS 45 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.27 1qnkA4 LYS 45 HD2 -0.01 -0.03 0.15 -0.04 1.69 1.76 1qnkA4 LYS 45 HD3 -0.00 -0.00 0.15 -0.04 1.68 1.78 1qnkA4 LYS 45 HE2 -0.01 0.00 0.04 -0.04 2.99 2.99 1qnkA4 LYS 45 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 1qnkA4 ASN 46 H -0.00 -0.11 -0.48 -0.55 8.53 7.39 1qnkA4 ASN 46 HA -0.00 0.27 0.76 -0.75 4.76 5.04 1qnkA4 ASN 46 HB2 -0.00 0.06 0.04 -0.04 2.88 2.94 1qnkA4 ASN 46 HB3 -0.00 -0.10 0.03 -0.04 2.79 2.68 1qnkA4 ASN 46 HD21 0.00 -0.10 -0.09 -0.04 7.03 6.81 1qnkA4 ASN 46 HD22 0.00 0.05 -0.11 -0.04 7.74 7.64 1qnkA4 GLY 47 H -0.00 0.32 -0.31 -0.55 8.43 7.89 1qnkA4 GLY 47 HA2 0.00 0.19 0.78 -0.51 4.01 4.47 1qnkA4 GLY 47 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 1qnkA4 GLN 48 H 0.00 -0.11 -0.18 -0.55 8.47 7.63 1qnkA4 GLN 48 HA 0.00 0.22 0.57 -0.75 4.36 4.41 1qnkA4 GLN 48 HB2 0.00 -0.09 0.02 -0.04 2.15 2.04 1qnkA4 GLN 48 HB3 0.00 0.00 0.12 -0.04 2.02 2.10 1qnkA4 GLN 48 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1qnkA4 GLN 48 HG3 0.00 0.04 -0.11 -0.04 2.39 2.28 1qnkA4 GLN 48 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1qnkA4 GLN 48 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1qnkA4 LYS 49 H 0.00 0.28 0.20 -0.55 8.42 8.35 1qnkA4 LYS 49 HA 0.01 0.16 0.88 -0.75 4.32 4.61 1qnkA4 LYS 49 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.80 1qnkA4 LYS 49 HB3 0.01 0.02 -0.07 -0.04 1.79 1.71 1qnkA4 LYS 49 HG2 0.00 0.11 -0.13 -0.04 1.46 1.40 1qnkA4 LYS 49 HG3 0.00 -0.01 -0.46 -0.04 1.46 0.96 1qnkA4 LYS 49 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.53 1qnkA4 LYS 49 HD3 0.00 -0.03 -0.18 -0.04 1.68 1.43 1qnkA4 LYS 49 HE2 0.00 0.06 -0.08 -0.04 2.99 2.93 1qnkA4 LYS 49 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1qnkA4 ALA 50 H 0.01 0.83 0.22 -0.55 8.40 8.91 1qnkA4 ALA 50 HA 0.01 0.14 0.92 -0.75 4.34 4.66 1qnkA4 ALA 50 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1qnkA4 CYS 51 H 0.01 0.14 0.05 -0.55 8.50 8.14 1qnkA4 CYS 51 HA 0.01 0.10 0.67 -0.75 4.58 4.60 1qnkA4 CYS 51 HB2 0.01 -0.16 -0.07 -0.04 2.97 2.70 1qnkA4 CYS 51 HB3 0.00 0.24 0.23 -0.04 2.97 3.40 1qnkA4 LEU 52 H 0.00 0.52 0.32 -0.55 8.37 8.66 1qnkA4 LEU 52 HA 0.00 0.08 1.01 -0.75 4.35 4.68 1qnkA4 LEU 52 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 1qnkA4 LEU 52 HB3 0.00 -0.07 0.13 -0.04 1.64 1.66 1qnkA4 LEU 52 HG 0.01 0.14 -0.11 -0.04 1.64 1.64 1qnkA4 LEU 52 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1qnkA4 LEU 52 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1qnkA4 ASN 53 H 0.00 0.28 0.25 -0.55 8.53 8.52 1qnkA4 ASN 53 HA 0.00 0.31 0.80 -0.75 4.76 5.11 1qnkA4 ASN 53 HB2 -0.00 0.09 -0.14 -0.04 2.88 2.79 1qnkA4 ASN 53 HB3 -0.00 -0.16 0.11 -0.04 2.79 2.70 1qnkA4 ASN 53 HD21 -0.00 -0.08 -0.23 -0.04 7.03 6.67 1qnkA4 ASN 53 HD22 -0.00 0.09 -0.14 -0.04 7.74 7.65 1qnkA4 PRO 54 HA -0.00 0.06 0.47 -0.51 4.44 4.46 1qnkA4 PRO 54 HB2 -0.00 0.05 0.23 -0.04 2.28 2.51 1qnkA4 PRO 54 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.01 1qnkA4 PRO 54 HG2 -0.00 0.08 0.03 -0.04 2.03 2.09 1qnkA4 PRO 54 HG3 -0.00 -0.05 -0.14 -0.04 2.03 1.81 1qnkA4 PRO 54 HD2 -0.00 0.13 0.11 -0.04 3.68 3.88 1qnkA4 PRO 54 HD3 -0.00 0.48 0.28 -0.04 3.65 4.37 1qnkA4 ALA 55 H -0.00 0.42 -0.60 -0.55 8.40 7.67 1qnkA4 ALA 55 HA -0.00 0.14 0.47 -0.75 4.34 4.19 1qnkA4 ALA 55 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.29 1qnkA4 SER 56 H -0.00 0.24 0.26 -0.55 8.46 8.41 1qnkA4 SER 56 HA -0.00 0.38 1.04 -0.75 4.49 5.14 1qnkA4 SER 56 HB2 -0.00 0.11 -0.01 -0.04 3.95 4.01 1qnkA4 SER 56 HB3 -0.00 -0.04 0.21 -0.04 3.93 4.05 1qnkA4 PRO 57 HA -0.00 0.14 0.51 -0.51 4.44 4.57 1qnkA4 PRO 57 HB2 -0.00 0.06 0.08 -0.04 2.28 2.37 1qnkA4 PRO 57 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 1qnkA4 PRO 57 HG2 -0.01 0.06 0.03 -0.04 2.03 2.08 1qnkA4 PRO 57 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1qnkA4 PRO 57 HD2 -0.01 0.09 0.21 -0.04 3.68 3.94 1qnkA4 PRO 57 HD3 -0.00 0.26 0.23 -0.04 3.65 4.10 1qnkA4 MET 58 H -0.00 0.03 -0.54 -0.55 8.47 7.41 1qnkA4 MET 58 HA -0.01 0.29 0.83 -0.75 4.52 4.88 1qnkA4 MET 58 HB2 -0.01 0.06 -0.02 -0.04 2.15 2.14 1qnkA4 MET 58 HB3 -0.01 -0.05 -0.09 -0.04 2.03 1.84 1qnkA4 MET 58 HG2 -0.02 0.08 -0.01 -0.04 2.63 2.63 1qnkA4 MET 58 HG3 -0.01 -0.04 0.06 -0.04 2.56 2.53 1qnkA4 MET 58 HE3 -0.01 -0.02 -0.17 -0.04 2.10 1.86 1qnkA4 VAL 59 H -0.00 0.32 -0.09 -0.55 8.24 7.92 1qnkA4 VAL 59 HA 0.00 0.11 0.63 -0.75 4.13 4.12 1qnkA4 VAL 59 HB -0.00 0.17 0.26 -0.04 2.12 2.51 1qnkA4 VAL 59 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 1qnkA4 VAL 59 HG23 0.00 -0.04 0.12 -0.04 0.95 0.98 1qnkA4 LYS 60 H -0.00 0.19 -0.32 -0.55 8.42 7.73 1qnkA4 LYS 60 HA 0.00 0.16 0.72 -0.75 4.32 4.45 1qnkA4 LYS 60 HB2 -0.00 0.09 0.01 -0.04 1.87 1.92 1qnkA4 LYS 60 HB3 -0.00 0.05 0.13 -0.04 1.79 1.92 1qnkA4 LYS 60 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.46 1qnkA4 LYS 60 HG3 -0.00 0.01 -0.11 -0.04 1.46 1.31 1qnkA4 LYS 60 HD2 -0.00 -0.23 -0.03 -0.04 1.69 1.39 1qnkA4 LYS 60 HD3 -0.00 -0.04 0.14 -0.04 1.68 1.74 1qnkA4 LYS 60 HE2 -0.00 -0.02 -0.24 -0.04 2.99 2.69 1qnkA4 LYS 60 HE3 -0.00 0.03 -0.10 -0.04 2.99 2.87 1qnkA4 LYS 61 H 0.00 0.08 -0.67 -0.55 8.42 7.28 1qnkA4 LYS 61 HA 0.00 0.23 0.89 -0.75 4.32 4.68 1qnkA4 LYS 61 HB2 -0.00 0.04 0.09 -0.04 1.87 1.96 1qnkA4 LYS 61 HB3 -0.00 0.12 -0.02 -0.04 1.79 1.85 1qnkA4 LYS 61 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.49 1qnkA4 LYS 61 HG3 -0.00 0.23 -0.04 -0.04 1.46 1.61 1qnkA4 LYS 61 HD2 0.00 -0.03 -0.16 -0.04 1.69 1.46 1qnkA4 LYS 61 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1qnkA4 LYS 61 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1qnkA4 LYS 61 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.91 1qnkA4 ILE 62 H 0.00 0.05 -0.14 -0.55 8.25 7.61 1qnkA4 ILE 62 HA 0.01 0.20 0.71 -0.75 4.18 4.35 1qnkA4 ILE 62 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 1qnkA4 ILE 62 HG12 0.01 0.07 0.05 -0.04 1.49 1.58 1qnkA4 ILE 62 HG13 0.00 0.00 0.01 -0.04 1.21 1.18 1qnkA4 ILE 62 HG23 0.02 0.02 0.04 -0.04 0.93 0.96 1qnkA4 ILE 62 HD13 0.00 -0.12 0.01 -0.04 0.88 0.73 1qnkA4 ILE 63 H 0.00 0.02 -0.29 -0.55 8.25 7.44 1qnkA4 ILE 63 HA 0.01 0.22 0.71 -0.75 4.18 4.36 1qnkA4 ILE 63 HB 0.00 0.02 0.12 -0.04 1.89 1.99 1qnkA4 ILE 63 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.39 1qnkA4 ILE 63 HG13 0.01 -0.07 -0.14 -0.04 1.21 0.97 1qnkA4 ILE 63 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 1qnkA4 ILE 63 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1qnkA4 GLU 64 H 0.00 0.16 -0.18 -0.55 8.60 8.03 1qnkA4 GLU 64 HA 0.00 0.08 0.27 -0.75 4.29 3.89 1qnkA4 GLU 64 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 1qnkA4 GLU 64 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 1qnkA4 GLU 64 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 1qnkA4 GLU 64 HG3 0.00 -0.14 0.07 -0.04 2.34 2.23 1qnkA4 LYS 65 H 0.01 0.06 -0.78 -0.55 8.42 7.15 1qnkA4 LYS 65 HA 0.01 0.11 0.39 -0.75 4.32 4.07 1qnkA4 LYS 65 HB2 0.01 0.23 0.04 -0.04 1.87 2.11 1qnkA4 LYS 65 HB3 0.01 0.04 -0.09 -0.04 1.79 1.72 1qnkA4 LYS 65 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.33 1qnkA4 LYS 65 HG3 0.01 0.05 0.03 -0.04 1.46 1.50 1qnkA4 LYS 65 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 1qnkA4 LYS 65 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1qnkA4 LYS 65 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1qnkA4 LYS 65 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1qnkA4 MET 66 H 0.01 0.14 -0.47 -0.55 8.47 7.60 1qnkA4 MET 66 HA 0.01 0.08 0.36 -0.75 4.52 4.21 1qnkA4 MET 66 HB2 0.01 0.04 0.27 -0.04 2.15 2.43 1qnkA4 MET 66 HB3 0.01 -0.04 -0.10 -0.04 2.03 1.86 1qnkA4 MET 66 HG2 0.01 0.03 0.02 -0.04 2.63 2.65 1qnkA4 MET 66 HG3 0.01 -0.09 -0.10 -0.04 2.56 2.34 1qnkA4 MET 66 HE3 0.00 -0.01 -0.19 -0.04 2.10 1.87 1qnkA4 LEU 67 H 0.00 0.38 -0.34 -0.55 8.37 7.87 1qnkA4 LEU 67 HA 0.00 0.06 0.37 -0.75 4.35 4.03 1qnkA4 LEU 67 HB2 0.00 0.11 0.03 -0.04 1.64 1.74 1qnkA4 LEU 67 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 1qnkA4 LEU 67 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 1qnkA4 LEU 67 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.72 1qnkA4 LEU 67 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1qnkA4 LYS 68 H 0.00 0.23 -0.79 -0.55 8.42 7.31 1qnkA4 LYS 68 HA 0.00 0.13 0.82 -0.75 4.32 4.52 1qnkA4 LYS 68 HB2 0.00 -0.05 -0.01 -0.04 1.87 1.77 1qnkA4 LYS 68 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 1qnkA4 LYS 68 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.14 1qnkA4 LYS 68 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.38 1qnkA4 LYS 68 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1qnkA4 LYS 68 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 1qnkA4 LYS 68 HE2 0.00 0.04 0.01 -0.04 2.99 3.01 1qnkA4 LYS 68 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1qnkA4 ASN 69 H 0.01 0.46 0.06 -0.55 8.53 8.50 1qnkA4 ASN 69 HA 0.01 -0.00 0.35 -0.75 4.76 4.37 1qnkA4 ASN 69 HB2 0.00 0.08 -0.11 -0.04 2.88 2.81 1qnkA4 ASN 69 HB3 0.00 0.17 -0.07 -0.04 2.79 2.85 1qnkA4 ASN 69 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1qnkA4 ASN 69 HD22 -0.00 -0.05 -0.10 -0.04 7.74 7.55 1qnkA4 GLY 70 H 0.00 0.63 0.34 -0.55 8.43 8.86 1qnkA4 GLY 70 HA2 0.00 -0.01 0.66 -0.51 4.01 4.15 1qnkA4 GLY 70 HA3 0.00 0.01 0.19 -0.51 4.01 3.70 1qnkA4 LYS 71 H 0.00 0.08 0.07 -0.55 8.42 8.02 1qnkA4 LYS 71 HA 0.00 0.13 0.52 -0.75 4.32 4.22 1qnkA4 LYS 71 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.96 1qnkA4 LYS 71 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 1qnkA4 LYS 71 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 1qnkA4 LYS 71 HG3 0.00 0.06 0.06 -0.04 1.46 1.54 1qnkA4 LYS 71 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1qnkA4 LYS 71 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1qnkA4 LYS 71 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1qnkA4 LYS 71 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1qnkA4 SER 72 H -0.00 -0.02 -0.08 -0.55 8.46 7.82 1qnkA4 SER 72 HA -0.00 0.18 0.34 -0.75 4.49 4.25 1qnkA4 SER 72 HB2 -0.00 0.01 -0.42 -0.04 3.95 3.50 1qnkA4 SER 72 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 1qnkA4 ASN 73 H -0.00 0.10 0.02 -0.55 8.53 8.10 1qnkA4 ASN 73 HA -0.01 0.03 0.20 -0.75 4.76 4.23 1qnkA4 ASN 73 HB2 -0.01 -0.08 -0.09 -0.04 2.88 2.67 1qnkA4 ASN 73 HB3 -0.00 0.24 -0.17 -0.04 2.79 2.82 1qnkA4 ASN 73 HD21 -0.01 0.07 0.00 -0.04 7.03 7.05 1qnkA4 ASN 73 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73