============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 50 0.840 1.494 -0.697 -7.752 -99.200 -91.000 TYR 69 0.840 -0.078 -2.957 10.294 -99.200 -91.000 HIS 70 0.900 -4.650 -9.664 6.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oq3A27 MET 1 HA 0.00 -0.06 0.18 -0.75 4.52 3.89 1oq3A27 MET 1 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.08 1oq3A27 MET 1 HB3 0.00 0.05 -0.09 -0.04 2.03 1.96 1oq3A27 MET 1 HG2 0.00 -0.00 0.05 -0.04 2.63 2.64 1oq3A27 MET 1 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 1oq3A27 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1oq3A27 LEU 2 H 0.00 0.19 0.13 -0.55 8.37 8.16 1oq3A27 LEU 2 HA 0.01 0.11 0.77 -0.75 4.35 4.48 1oq3A27 LEU 2 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 1oq3A27 LEU 2 HB3 0.01 0.11 0.07 -0.04 1.64 1.78 1oq3A27 LEU 2 HG 0.00 0.02 0.04 -0.04 1.64 1.67 1oq3A27 LEU 2 HD13 0.00 0.03 -0.24 -0.04 0.93 0.68 1oq3A27 LEU 2 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1oq3A27 SER 3 H 0.01 0.09 0.10 -0.55 8.46 8.12 1oq3A27 SER 3 HA 0.01 0.11 0.55 -0.75 4.49 4.41 1oq3A27 SER 3 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.88 1oq3A27 SER 3 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.86 1oq3A27 GLU 4 H 0.02 0.26 0.16 -0.55 8.60 8.49 1oq3A27 GLU 4 HA 0.01 0.09 0.74 -0.75 4.29 4.38 1oq3A27 GLU 4 HB2 0.01 0.04 -0.10 -0.04 2.09 1.99 1oq3A27 GLU 4 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 1oq3A27 GLU 4 HG2 0.00 0.03 0.09 -0.04 2.34 2.42 1oq3A27 GLU 4 HG3 0.00 0.02 0.05 -0.04 2.34 2.38 1oq3A27 GLN 5 H 0.01 0.11 0.13 -0.55 8.47 8.18 1oq3A27 GLN 5 HA 0.04 0.15 0.81 -0.75 4.36 4.60 1oq3A27 GLN 5 HB2 0.02 0.09 -0.14 -0.04 2.15 2.07 1oq3A27 GLN 5 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 1oq3A27 GLN 5 HG2 0.00 -0.04 0.07 -0.04 2.40 2.39 1oq3A27 GLN 5 HG3 -0.01 -0.00 -0.23 -0.04 2.39 2.10 1oq3A27 GLN 5 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 1oq3A27 GLN 5 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1oq3A27 LYS 6 H -0.06 0.69 0.45 -0.55 8.42 8.94 1oq3A27 LYS 6 HA -0.07 0.07 0.61 -0.75 4.32 4.18 1oq3A27 LYS 6 HB2 -0.05 0.00 -0.09 -0.04 1.87 1.70 1oq3A27 LYS 6 HB3 -0.09 0.09 0.07 -0.04 1.79 1.82 1oq3A27 LYS 6 HG2 -0.04 -0.06 0.19 -0.04 1.46 1.51 1oq3A27 LYS 6 HG3 -0.02 0.16 -0.15 -0.04 1.46 1.40 1oq3A27 LYS 6 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 1oq3A27 LYS 6 HD3 -0.03 0.00 0.05 -0.04 1.68 1.66 1oq3A27 LYS 6 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1oq3A27 LYS 6 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1oq3A27 GLU 7 H -0.11 0.16 0.20 -0.55 8.60 8.31 1oq3A27 GLU 7 HA -0.21 0.16 0.71 -0.75 4.29 4.19 1oq3A27 GLU 7 HB2 -0.08 0.03 -0.11 -0.04 2.09 1.89 1oq3A27 GLU 7 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.84 1oq3A27 GLU 7 HG2 -0.06 -0.03 0.12 -0.04 2.34 2.33 1oq3A27 GLU 7 HG3 -0.07 0.03 0.13 -0.04 2.34 2.39 1oq3A27 ILE 8 H -0.27 0.70 0.43 -0.55 8.25 8.56 1oq3A27 ILE 8 HA -0.08 0.22 0.70 -0.75 4.18 4.26 1oq3A27 ILE 8 HB -0.35 0.01 0.08 -0.04 1.89 1.58 1oq3A27 ILE 8 HG12 0.14 -0.16 -0.01 -0.04 1.49 1.43 1oq3A27 ILE 8 HG13 0.01 0.12 0.09 -0.04 1.21 1.40 1oq3A27 ILE 8 HG23 0.10 -0.04 -0.21 -0.04 0.93 0.75 1oq3A27 ILE 8 HD13 -0.04 0.04 -0.02 -0.04 0.88 0.82 1oq3A27 ALA 9 H -0.02 0.34 0.16 -0.55 8.40 8.33 1oq3A27 ALA 9 HA -0.01 0.20 0.99 -0.75 4.34 4.76 1oq3A27 ALA 9 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 1oq3A27 MET 10 H 0.01 0.67 0.38 -0.55 8.47 8.97 1oq3A27 MET 10 HA 0.01 0.20 0.70 -0.75 4.52 4.67 1oq3A27 MET 10 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 1oq3A27 MET 10 HB3 0.02 0.10 0.02 -0.04 2.03 2.13 1oq3A27 MET 10 HG2 0.05 -0.04 -0.21 -0.04 2.63 2.39 1oq3A27 MET 10 HG3 0.04 -0.06 -0.43 -0.04 2.56 2.06 1oq3A27 MET 10 HE3 0.05 -0.01 -0.20 -0.04 2.10 1.91 1oq3A27 GLN 11 H 0.02 0.36 0.22 -0.55 8.47 8.52 1oq3A27 GLN 11 HA 0.01 0.22 0.73 -0.75 4.36 4.57 1oq3A27 GLN 11 HB2 0.03 -0.08 0.24 -0.04 2.15 2.30 1oq3A27 GLN 11 HB3 0.03 0.15 0.14 -0.04 2.02 2.30 1oq3A27 GLN 11 HG2 0.01 0.04 0.04 -0.04 2.40 2.46 1oq3A27 GLN 11 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.32 1oq3A27 GLN 11 HE21 0.00 -0.08 -0.01 -0.04 6.97 6.84 1oq3A27 GLN 11 HE22 0.01 0.02 0.02 -0.04 7.69 7.69 1oq3A27 VAL 12 H 0.01 0.15 0.20 -0.55 8.24 8.05 1oq3A27 VAL 12 HA 0.09 0.20 1.02 -0.75 4.13 4.69 1oq3A27 VAL 12 HB -0.07 -0.07 -0.10 -0.04 2.12 1.84 1oq3A27 VAL 12 HG13 -0.01 0.05 -0.23 -0.04 0.97 0.74 1oq3A27 VAL 12 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.77 1oq3A27 SER 13 H 0.14 0.65 0.28 -0.55 8.46 8.98 1oq3A27 SER 13 HA 0.02 0.09 0.63 -0.75 4.49 4.47 1oq3A27 SER 13 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 1oq3A27 SER 13 HB3 -0.25 -0.08 0.13 -0.04 3.93 3.70 1oq3A27 GLY 14 H 0.01 0.12 0.13 -0.55 8.43 8.15 1oq3A27 GLY 14 HA2 0.06 0.04 0.34 -0.51 4.01 3.94 1oq3A27 GLY 14 HA3 0.24 0.14 0.36 -0.51 4.01 4.24 1oq3A27 MET 15 H -0.02 0.27 0.10 -0.55 8.47 8.28 1oq3A27 MET 15 HA -0.09 -0.05 0.71 -0.75 4.52 4.33 1oq3A27 MET 15 HB2 -0.07 -0.23 0.10 -0.04 2.15 1.91 1oq3A27 MET 15 HB3 -0.13 0.15 -0.28 -0.04 2.03 1.73 1oq3A27 MET 15 HG2 -0.04 0.08 -0.21 -0.04 2.63 2.42 1oq3A27 MET 15 HG3 -0.03 0.03 -0.17 -0.04 2.56 2.35 1oq3A27 MET 15 HE3 -0.05 -0.03 -0.22 -0.04 2.10 1.75 1oq3A27 THR 16 H -0.04 0.01 0.15 -0.55 8.28 7.85 1oq3A27 THR 16 HA -0.01 -0.03 0.33 -0.75 4.39 3.93 1oq3A27 THR 16 HB -0.01 0.21 0.18 -0.04 4.32 4.65 1oq3A27 THR 16 HG23 -0.01 0.02 0.11 -0.04 1.22 1.30 1oq3A27 CYS 17 H -0.01 -0.25 -0.25 -0.55 8.50 7.44 1oq3A27 CYS 17 HA 0.01 0.28 0.73 -0.75 4.58 4.85 1oq3A27 CYS 17 HB2 0.02 0.14 -0.31 -0.04 2.97 2.77 1oq3A27 CYS 17 HB3 0.03 -0.14 -0.06 -0.04 2.97 2.75 1oq3A27 ALA 18 H 0.01 -0.01 -0.03 -0.55 8.40 7.83 1oq3A27 ALA 18 HA 0.01 0.13 0.45 -0.75 4.34 4.17 1oq3A27 ALA 18 HB3 0.02 0.08 0.04 -0.04 1.41 1.51 1oq3A27 ALA 19 H -0.00 0.18 0.04 -0.55 8.40 8.07 1oq3A27 ALA 19 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 1oq3A27 ALA 19 HB3 0.00 0.09 0.04 -0.04 1.41 1.50 1oq3A27 CYS 20 H -0.02 -0.14 -0.27 -0.55 8.50 7.51 1oq3A27 CYS 20 HA -0.01 0.28 0.23 -0.75 4.58 4.33 1oq3A27 CYS 20 HB2 -0.09 -0.31 0.21 -0.04 2.97 2.74 1oq3A27 CYS 20 HB3 -0.23 0.33 0.09 -0.04 2.97 3.11 1oq3A27 ALA 21 H -0.12 -0.04 0.09 -0.55 8.40 7.79 1oq3A27 ALA 21 HA -0.17 0.17 0.25 -0.75 4.34 3.84 1oq3A27 ALA 21 HB3 -0.07 0.00 0.02 -0.04 1.41 1.31 1oq3A27 ALA 22 H -0.04 -0.06 -0.54 -0.55 8.40 7.22 1oq3A27 ALA 22 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1oq3A27 ALA 22 HB3 -0.01 0.04 0.02 -0.04 1.41 1.42 1oq3A27 ARG 23 H -0.02 0.52 -0.01 -0.55 8.46 8.40 1oq3A27 ARG 23 HA 0.01 0.02 0.47 -0.75 4.34 4.08 1oq3A27 ARG 23 HB2 0.03 0.08 0.22 -0.04 1.90 2.18 1oq3A27 ARG 23 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 1oq3A27 ARG 23 HG2 0.01 -0.05 0.05 -0.04 1.67 1.65 1oq3A27 ARG 23 HG3 0.01 0.11 0.15 -0.04 1.67 1.90 1oq3A27 ARG 23 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 1oq3A27 ARG 23 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 1oq3A27 ILE 24 H -0.04 0.70 -0.05 -0.55 8.25 8.30 1oq3A27 ILE 24 HA 0.04 0.08 0.34 -0.75 4.18 3.89 1oq3A27 ILE 24 HB -0.12 -0.02 0.08 -0.04 1.89 1.80 1oq3A27 ILE 24 HG12 -0.10 0.07 -0.12 -0.04 1.49 1.30 1oq3A27 ILE 24 HG13 -0.27 0.10 -0.14 -0.04 1.21 0.87 1oq3A27 ILE 24 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.63 1oq3A27 ILE 24 HD13 -0.97 -0.02 -0.21 -0.04 0.88 -0.36 1oq3A27 GLU 25 H -0.03 0.66 -0.14 -0.55 8.60 8.54 1oq3A27 GLU 25 HA 0.01 0.01 0.19 -0.75 4.29 3.75 1oq3A27 GLU 25 HB2 -0.01 0.11 0.06 -0.04 2.09 2.21 1oq3A27 GLU 25 HB3 0.00 0.04 -0.06 -0.04 1.99 1.92 1oq3A27 GLU 25 HG2 0.01 -0.01 -0.11 -0.04 2.34 2.19 1oq3A27 GLU 25 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 1oq3A27 LYS 26 H 0.00 0.65 -0.11 -0.55 8.42 8.41 1oq3A27 LYS 26 HA 0.01 -0.03 0.48 -0.75 4.32 4.03 1oq3A27 LYS 26 HB2 0.01 0.11 0.20 -0.04 1.87 2.15 1oq3A27 LYS 26 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1oq3A27 LYS 26 HG2 0.00 -0.05 0.06 -0.04 1.46 1.44 1oq3A27 LYS 26 HG3 0.00 -0.07 -0.04 -0.04 1.46 1.32 1oq3A27 LYS 26 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1oq3A27 LYS 26 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1oq3A27 LYS 26 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 1oq3A27 LYS 26 HE3 0.00 -0.02 0.03 -0.04 2.99 2.95 1oq3A27 GLY 27 H 0.02 0.60 -0.34 -0.55 8.43 8.17 1oq3A27 GLY 27 HA2 0.02 0.01 0.49 -0.51 4.01 4.03 1oq3A27 GLY 27 HA3 0.03 0.11 0.28 -0.51 4.01 3.91 1oq3A27 LEU 28 H 0.02 0.30 -0.12 -0.55 8.37 8.03 1oq3A27 LEU 28 HA 0.02 0.01 0.44 -0.75 4.35 4.06 1oq3A27 LEU 28 HB2 0.04 0.10 0.10 -0.04 1.64 1.85 1oq3A27 LEU 28 HB3 0.05 -0.08 0.01 -0.04 1.64 1.58 1oq3A27 LEU 28 HG 0.03 0.11 -0.01 -0.04 1.64 1.73 1oq3A27 LEU 28 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 1oq3A27 LEU 28 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1oq3A27 LYS 29 H 0.02 0.50 -0.24 -0.55 8.42 8.15 1oq3A27 LYS 29 HA 0.03 -0.01 0.39 -0.75 4.32 3.97 1oq3A27 LYS 29 HB2 0.02 -0.13 -0.02 -0.04 1.87 1.70 1oq3A27 LYS 29 HB3 0.02 0.09 0.12 -0.04 1.79 1.97 1oq3A27 LYS 29 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1oq3A27 LYS 29 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1oq3A27 LYS 29 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1oq3A27 LYS 29 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1oq3A27 LYS 29 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 1oq3A27 LYS 29 HE3 0.01 -0.05 0.08 -0.04 2.99 2.99 1oq3A27 ARG 30 H 0.02 0.43 -0.60 -0.55 8.46 7.76 1oq3A27 ARG 30 HA 0.01 0.06 0.72 -0.75 4.34 4.37 1oq3A27 ARG 30 HB2 0.01 0.21 0.16 -0.04 1.90 2.24 1oq3A27 ARG 30 HB3 0.01 -0.09 -0.01 -0.04 1.80 1.67 1oq3A27 ARG 30 HG2 0.01 -0.06 0.03 -0.04 1.67 1.60 1oq3A27 ARG 30 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 1oq3A27 ARG 30 HD2 0.01 0.12 -0.02 -0.04 3.22 3.30 1oq3A27 ARG 30 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.07 1oq3A27 MET 31 H 0.01 0.50 -0.18 -0.55 8.47 8.26 1oq3A27 MET 31 HA -0.00 0.08 0.30 -0.75 4.52 4.14 1oq3A27 MET 31 HB2 0.00 0.09 0.18 -0.04 2.15 2.38 1oq3A27 MET 31 HB3 -0.02 -0.13 -0.10 -0.04 2.03 1.74 1oq3A27 MET 31 HG2 -0.01 0.03 -0.04 -0.04 2.63 2.57 1oq3A27 MET 31 HG3 -0.02 -0.07 -0.09 -0.04 2.56 2.34 1oq3A27 MET 31 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.04 1oq3A27 PRO 32 HA 0.00 0.08 0.36 -0.51 4.44 4.38 1oq3A27 PRO 32 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 1oq3A27 PRO 32 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 1oq3A27 PRO 32 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.11 1oq3A27 PRO 32 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1oq3A27 PRO 32 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1oq3A27 PRO 32 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 1oq3A27 GLY 33 H 0.02 0.33 0.37 -0.55 8.43 8.60 1oq3A27 GLY 33 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1oq3A27 GLY 33 HA3 0.01 -0.00 0.72 -0.51 4.01 4.23 1oq3A27 VAL 34 H 0.03 0.57 0.12 -0.55 8.24 8.41 1oq3A27 VAL 34 HA 0.15 -0.02 0.81 -0.75 4.13 4.31 1oq3A27 VAL 34 HB 0.05 0.02 0.09 -0.04 2.12 2.25 1oq3A27 VAL 34 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.80 1oq3A27 VAL 34 HG23 0.09 -0.04 -0.21 -0.04 0.95 0.74 1oq3A27 THR 35 H 0.07 0.61 0.34 -0.55 8.28 8.75 1oq3A27 THR 35 HA 0.02 0.17 0.74 -0.75 4.39 4.57 1oq3A27 THR 35 HB 0.01 -0.05 -0.02 -0.04 4.32 4.22 1oq3A27 THR 35 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1oq3A27 ASP 36 H 0.02 0.31 0.35 -0.55 8.40 8.53 1oq3A27 ASP 36 HA 0.01 0.25 0.89 -0.75 4.63 5.03 1oq3A27 ASP 36 HB2 0.00 0.09 -0.14 -0.04 2.71 2.62 1oq3A27 ASP 36 HB3 -0.01 -0.08 -0.00 -0.04 2.70 2.57 1oq3A27 ALA 37 H 0.01 0.30 0.18 -0.55 8.40 8.34 1oq3A27 ALA 37 HA 0.01 0.17 0.90 -0.75 4.34 4.67 1oq3A27 ALA 37 HB3 0.01 0.01 -0.07 -0.04 1.41 1.33 1oq3A27 ASN 38 H -0.01 0.87 0.27 -0.55 8.53 9.12 1oq3A27 ASN 38 HA -0.01 0.09 0.86 -0.75 4.76 4.95 1oq3A27 ASN 38 HB2 -0.01 -0.04 -0.13 -0.04 2.88 2.66 1oq3A27 ASN 38 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.73 1oq3A27 ASN 38 HD21 -0.01 -0.07 -0.21 -0.04 7.03 6.70 1oq3A27 ASN 38 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.67 1oq3A27 VAL 39 H -0.01 0.15 0.14 -0.55 8.24 7.97 1oq3A27 VAL 39 HA -0.02 0.04 0.60 -0.75 4.13 3.99 1oq3A27 VAL 39 HB -0.02 0.06 0.00 -0.04 2.12 2.12 1oq3A27 VAL 39 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.93 1oq3A27 VAL 39 HG23 -0.03 -0.04 -0.03 -0.04 0.95 0.80 1oq3A27 ASN 40 H -0.02 0.60 0.32 -0.55 8.53 8.89 1oq3A27 ASN 40 HA -0.01 0.10 0.69 -0.75 4.76 4.78 1oq3A27 ASN 40 HB2 -0.01 0.04 -0.12 -0.04 2.88 2.75 1oq3A27 ASN 40 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.76 1oq3A27 ASN 40 HD21 -0.01 -0.01 -0.18 -0.04 7.03 6.79 1oq3A27 ASN 40 HD22 -0.01 0.02 -0.11 -0.04 7.74 7.60 1oq3A27 LEU 41 H -0.01 0.22 0.01 -0.55 8.37 8.04 1oq3A27 LEU 41 HA -0.01 0.02 0.57 -0.75 4.35 4.17 1oq3A27 LEU 41 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 1oq3A27 LEU 41 HB3 -0.01 0.07 0.16 -0.04 1.64 1.81 1oq3A27 LEU 41 HG -0.02 0.02 0.06 -0.04 1.64 1.66 1oq3A27 LEU 41 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.94 1oq3A27 LEU 41 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 1oq3A27 ALA 42 H -0.01 0.03 -0.51 -0.55 8.40 7.37 1oq3A27 ALA 42 HA -0.00 0.09 0.44 -0.75 4.34 4.11 1oq3A27 ALA 42 HB3 -0.01 0.02 0.01 -0.04 1.41 1.40 1oq3A27 THR 43 H -0.01 0.35 -0.53 -0.55 8.28 7.55 1oq3A27 THR 43 HA -0.00 0.14 0.44 -0.75 4.39 4.22 1oq3A27 THR 43 HB -0.00 0.00 -0.04 -0.04 4.32 4.24 1oq3A27 THR 43 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1oq3A27 GLU 44 H -0.01 0.38 -0.04 -0.55 8.60 8.38 1oq3A27 GLU 44 HA -0.01 -0.12 0.39 -0.75 4.29 3.79 1oq3A27 GLU 44 HB2 0.00 0.08 -0.04 -0.04 2.09 2.09 1oq3A27 GLU 44 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.09 1oq3A27 GLU 44 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1oq3A27 GLU 44 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 1oq3A27 THR 45 H -0.01 0.26 -0.16 -0.55 8.28 7.82 1oq3A27 THR 45 HA -0.00 0.06 0.79 -0.75 4.39 4.49 1oq3A27 THR 45 HB -0.00 -0.02 -0.28 -0.04 4.32 3.98 1oq3A27 THR 45 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 1oq3A27 VAL 46 H -0.00 0.72 0.40 -0.55 8.24 8.80 1oq3A27 VAL 46 HA -0.01 0.03 0.70 -0.75 4.13 4.10 1oq3A27 VAL 46 HB -0.02 -0.13 0.02 -0.04 2.12 1.95 1oq3A27 VAL 46 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.84 1oq3A27 VAL 46 HG23 -0.01 0.04 -0.20 -0.04 0.95 0.74 1oq3A27 ASN 47 H -0.01 0.67 0.33 -0.55 8.53 8.97 1oq3A27 ASN 47 HA -0.02 0.27 1.13 -0.75 4.76 5.39 1oq3A27 ASN 47 HB2 -0.02 -0.04 -0.03 -0.04 2.88 2.74 1oq3A27 ASN 47 HB3 -0.02 0.05 0.10 -0.04 2.79 2.88 1oq3A27 ASN 47 HD21 -0.04 -0.08 -0.39 -0.04 7.03 6.48 1oq3A27 ASN 47 HD22 -0.06 -0.05 -0.21 -0.04 7.74 7.38 1oq3A27 VAL 48 H -0.05 0.78 0.38 -0.55 8.24 8.80 1oq3A27 VAL 48 HA -0.01 0.14 0.89 -0.75 4.13 4.40 1oq3A27 VAL 48 HB 0.05 -0.03 -0.14 -0.04 2.12 1.96 1oq3A27 VAL 48 HG13 0.14 -0.02 -0.09 -0.04 0.97 0.96 1oq3A27 VAL 48 HG23 0.13 0.03 -0.11 -0.04 0.95 0.95 1oq3A27 ILE 49 H -0.02 0.72 0.36 -0.55 8.25 8.76 1oq3A27 ILE 49 HA -0.22 0.29 0.92 -0.75 4.18 4.41 1oq3A27 ILE 49 HB -0.03 -0.14 0.19 -0.04 1.89 1.88 1oq3A27 ILE 49 HG12 -0.08 0.00 -0.13 -0.04 1.49 1.24 1oq3A27 ILE 49 HG13 -0.06 -0.06 -0.13 -0.04 1.21 0.93 1oq3A27 ILE 49 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.64 1oq3A27 ILE 49 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 1oq3A27 TYR 50 H -0.30 0.73 0.39 -0.55 8.29 8.56 1oq3A27 TYR 50 HA 0.00 0.14 0.71 -0.75 4.56 4.65 1oq3A27 TYR 50 HB2 0.00 0.03 -0.12 -0.04 3.06 2.92 1oq3A27 TYR 50 HB3 0.00 0.01 -0.12 -0.04 2.98 2.82 1oq3A27 TYR 50 HD2 0.00 0.05 -0.45 -0.04 7.15 6.71 1oq3A27 TYR 50 HE2 0.00 -0.01 -0.12 -0.04 6.85 6.68 1oq3A27 ASP 51 H 0.17 0.63 0.28 -0.55 8.40 8.94 1oq3A27 ASP 51 HA 0.10 0.14 0.82 -0.75 4.63 4.94 1oq3A27 ASP 51 HB2 0.06 0.08 0.05 -0.04 2.71 2.86 1oq3A27 ASP 51 HB3 0.05 -0.08 0.27 -0.04 2.70 2.90 1oq3A27 PRO 52 HA 0.05 0.30 0.25 -0.51 4.44 4.53 1oq3A27 PRO 52 HB2 0.05 0.01 0.17 -0.04 2.28 2.46 1oq3A27 PRO 52 HB3 0.12 -0.00 0.13 -0.04 2.02 2.22 1oq3A27 PRO 52 HG2 0.04 -0.06 0.02 -0.04 2.03 1.99 1oq3A27 PRO 52 HG3 0.05 0.10 0.16 -0.04 2.03 2.30 1oq3A27 PRO 52 HD2 0.06 0.01 0.04 -0.04 3.68 3.75 1oq3A27 PRO 52 HD3 0.11 0.16 0.36 -0.04 3.65 4.25 1oq3A27 ALA 53 H 0.03 0.07 -0.82 -0.55 8.40 7.13 1oq3A27 ALA 53 HA 0.01 0.18 0.76 -0.75 4.34 4.53 1oq3A27 ALA 53 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1oq3A27 GLU 54 H 0.01 0.03 0.16 -0.55 8.60 8.25 1oq3A27 GLU 54 HA -0.02 0.14 0.72 -0.75 4.29 4.38 1oq3A27 GLU 54 HB2 -0.00 -0.09 0.24 -0.04 2.09 2.20 1oq3A27 GLU 54 HB3 -0.02 0.26 0.06 -0.04 1.99 2.25 1oq3A27 GLU 54 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.29 1oq3A27 GLU 54 HG3 0.00 -0.09 -0.04 -0.04 2.34 2.17 1oq3A27 THR 55 H -0.03 0.42 0.32 -0.55 8.28 8.45 1oq3A27 THR 55 HA -0.16 0.08 0.54 -0.75 4.39 4.10 1oq3A27 THR 55 HB -0.06 -0.04 -0.04 -0.04 4.32 4.14 1oq3A27 THR 55 HG23 -0.39 -0.02 -0.33 -0.04 1.22 0.45 1oq3A27 GLY 56 H -0.28 0.25 0.18 -0.55 8.43 8.02 1oq3A27 GLY 56 HA2 -0.86 0.18 0.23 -0.51 4.01 3.06 1oq3A27 GLY 56 HA3 -0.17 0.10 0.33 -0.51 4.01 3.76 1oq3A27 THR 57 H -0.03 0.28 0.07 -0.55 8.28 8.04 1oq3A27 THR 57 HA -0.01 0.06 0.34 -0.75 4.39 4.03 1oq3A27 THR 57 HB 0.09 0.08 0.08 -0.04 4.32 4.54 1oq3A27 THR 57 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 1oq3A27 ALA 58 H -0.05 0.11 -0.32 -0.55 8.40 7.60 1oq3A27 ALA 58 HA -0.02 0.06 0.32 -0.75 4.34 3.94 1oq3A27 ALA 58 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 1oq3A27 ALA 59 H -0.10 0.42 -0.15 -0.55 8.40 8.03 1oq3A27 ALA 59 HA -0.04 0.09 0.48 -0.75 4.34 4.11 1oq3A27 ALA 59 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 1oq3A27 ILE 60 H -0.12 0.38 -0.15 -0.55 8.25 7.82 1oq3A27 ILE 60 HA -0.03 0.06 0.36 -0.75 4.18 3.81 1oq3A27 ILE 60 HB -0.09 -0.03 -0.03 -0.04 1.89 1.71 1oq3A27 ILE 60 HG12 0.07 -0.00 -0.16 -0.04 1.49 1.35 1oq3A27 ILE 60 HG13 -0.01 0.03 -0.07 -0.04 1.21 1.11 1oq3A27 ILE 60 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1oq3A27 ILE 60 HD13 -0.39 -0.03 -0.30 -0.04 0.88 0.12 1oq3A27 GLN 61 H -0.01 0.76 0.00 -0.55 8.47 8.67 1oq3A27 GLN 61 HA 0.03 -0.06 0.30 -0.75 4.36 3.87 1oq3A27 GLN 61 HB2 -0.00 0.14 0.10 -0.04 2.15 2.34 1oq3A27 GLN 61 HB3 0.01 0.01 -0.06 -0.04 2.02 1.94 1oq3A27 GLN 61 HG2 -0.00 0.01 -0.01 -0.04 2.40 2.36 1oq3A27 GLN 61 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1oq3A27 GLN 61 HE21 0.00 -0.19 -0.28 -0.04 6.97 6.46 1oq3A27 GLN 61 HE22 -0.01 0.03 -0.14 -0.04 7.69 7.53 1oq3A27 GLU 62 H -0.01 0.33 -0.31 -0.55 8.60 8.07 1oq3A27 GLU 62 HA 0.01 -0.02 0.38 -0.75 4.29 3.91 1oq3A27 GLU 62 HB2 -0.01 0.12 0.21 -0.04 2.09 2.37 1oq3A27 GLU 62 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 1oq3A27 GLU 62 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1oq3A27 GLU 62 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1oq3A27 LYS 63 H 0.00 0.52 -0.11 -0.55 8.42 8.28 1oq3A27 LYS 63 HA 0.02 0.06 0.68 -0.75 4.32 4.31 1oq3A27 LYS 63 HB2 0.00 0.10 0.13 -0.04 1.87 2.06 1oq3A27 LYS 63 HB3 0.02 -0.03 -0.06 -0.04 1.79 1.67 1oq3A27 LYS 63 HG2 0.01 0.03 -0.06 -0.04 1.46 1.39 1oq3A27 LYS 63 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 1oq3A27 LYS 63 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 1oq3A27 LYS 63 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1oq3A27 LYS 63 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1oq3A27 LYS 63 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 1oq3A27 ILE 64 H 0.03 0.71 0.01 -0.55 8.25 8.45 1oq3A27 ILE 64 HA 0.08 -0.03 0.21 -0.75 4.18 3.68 1oq3A27 ILE 64 HB 0.06 0.04 0.07 -0.04 1.89 2.02 1oq3A27 ILE 64 HG12 0.03 0.18 -0.16 -0.04 1.49 1.51 1oq3A27 ILE 64 HG13 0.04 -0.11 -0.22 -0.04 1.21 0.89 1oq3A27 ILE 64 HG23 0.11 -0.01 -0.28 -0.04 0.93 0.71 1oq3A27 ILE 64 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 1oq3A27 GLU 65 H 0.05 0.74 -0.16 -0.55 8.60 8.68 1oq3A27 GLU 65 HA 0.06 0.18 0.52 -0.75 4.29 4.30 1oq3A27 GLU 65 HB2 0.03 0.21 0.15 -0.04 2.09 2.43 1oq3A27 GLU 65 HB3 0.02 -0.05 0.02 -0.04 1.99 1.95 1oq3A27 GLU 65 HG2 0.05 -0.05 0.09 -0.04 2.34 2.39 1oq3A27 GLU 65 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.25 1oq3A27 LYS 66 H 0.03 0.40 -0.18 -0.55 8.42 8.12 1oq3A27 LYS 66 HA -0.00 0.03 0.44 -0.75 4.32 4.03 1oq3A27 LYS 66 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 1oq3A27 LYS 66 HB3 0.02 0.06 0.11 -0.04 1.79 1.93 1oq3A27 LYS 66 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.41 1oq3A27 LYS 66 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.52 1oq3A27 LYS 66 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1oq3A27 LYS 66 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1oq3A27 LYS 66 HE2 0.00 0.04 0.02 -0.04 2.99 3.01 1oq3A27 LYS 66 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1oq3A27 LEU 67 H 0.06 0.54 -0.10 -0.55 8.37 8.32 1oq3A27 LEU 67 HA 0.08 0.01 0.56 -0.75 4.35 4.24 1oq3A27 LEU 67 HB2 0.15 0.12 0.11 -0.04 1.64 1.98 1oq3A27 LEU 67 HB3 0.25 -0.11 -0.01 -0.04 1.64 1.73 1oq3A27 LEU 67 HG 0.07 -0.00 0.05 -0.04 1.64 1.71 1oq3A27 LEU 67 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 1oq3A27 LEU 67 HD23 0.04 -0.04 -0.20 -0.04 0.89 0.65 1oq3A27 GLY 68 H 0.03 0.36 -0.50 -0.55 8.43 7.78 1oq3A27 GLY 68 HA2 -0.15 0.08 0.26 -0.51 4.01 3.69 1oq3A27 GLY 68 HA3 -0.38 0.04 0.57 -0.51 4.01 3.73 1oq3A27 TYR 69 H 0.10 0.45 0.23 -0.55 8.29 8.52 1oq3A27 TYR 69 HA -0.04 0.07 0.64 -0.75 4.56 4.47 1oq3A27 TYR 69 HB2 0.02 -0.08 -0.24 -0.04 3.06 2.72 1oq3A27 TYR 69 HB3 -0.02 0.03 0.04 -0.04 2.98 2.99 1oq3A27 TYR 69 HD2 -0.02 -0.08 -0.29 -0.04 7.15 6.72 1oq3A27 TYR 69 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1oq3A27 HIS 70 H 0.14 0.20 0.16 -0.55 8.41 8.36 1oq3A27 HIS 70 HA 0.06 0.18 0.88 -0.75 4.63 4.99 1oq3A27 HIS 70 HB2 0.03 0.09 0.01 -0.04 3.26 3.36 1oq3A27 HIS 70 HB3 0.04 0.05 -0.06 -0.04 3.20 3.19 1oq3A27 HIS 70 HD2 0.02 0.03 -0.04 -0.04 6.97 6.94 1oq3A27 HIS 70 HE1 0.03 0.00 -0.05 -0.04 7.75 7.68 1oq3A27 VAL 71 H 0.11 0.24 0.12 -0.55 8.24 8.16 1oq3A27 VAL 71 HA 0.10 0.22 0.77 -0.75 4.13 4.47 1oq3A27 VAL 71 HB 0.06 0.00 -0.09 -0.04 2.12 2.05 1oq3A27 VAL 71 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.88 1oq3A27 VAL 71 HG23 0.04 -0.00 -0.29 -0.04 0.95 0.65 1oq3A27 VAL 72 H 0.02 0.44 0.17 -0.55 8.24 8.32 1oq3A27 VAL 72 HA -0.07 0.13 0.80 -0.75 4.13 4.24 1oq3A27 VAL 72 HB -0.06 -0.01 0.01 -0.04 2.12 2.03 1oq3A27 VAL 72 HG13 -0.30 0.00 -0.15 -0.04 0.97 0.49 1oq3A27 VAL 72 HG23 0.00 0.01 0.08 -0.04 0.95 1.01 1oq3A27 ILE 73 H -0.03 0.22 0.02 -0.55 8.25 7.92 1oq3A27 ILE 73 HA 0.01 0.18 0.72 -0.75 4.18 4.33 1oq3A27 ILE 73 HB -0.00 0.02 0.15 -0.04 1.89 2.03 1oq3A27 ILE 73 HG12 -0.00 -0.01 -0.34 -0.04 1.49 1.10 1oq3A27 ILE 73 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.07 1oq3A27 ILE 73 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 1oq3A27 ILE 73 HD13 0.03 0.03 -0.23 -0.04 0.88 0.68 1oq3A27 GLU 74 H 0.00 0.39 0.12 -0.55 8.60 8.57 1oq3A27 GLU 74 HA -0.00 0.10 0.69 -0.75 4.29 4.33 1oq3A27 GLU 74 HB2 -0.00 0.04 0.03 -0.04 2.09 2.11 1oq3A27 GLU 74 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1oq3A27 GLU 74 HG2 -0.01 0.08 0.01 -0.04 2.34 2.38 1oq3A27 GLU 74 HG3 -0.01 -0.08 -0.26 -0.04 2.34 1.94 1oq3A27 GLY 75 H 0.00 0.13 0.11 -0.55 8.43 8.12 1oq3A27 GLY 75 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 1oq3A27 GLY 75 HA3 0.00 0.13 0.39 -0.51 4.01 4.02 1oq3A27 ARG 76 H 0.00 0.04 -0.06 -0.55 8.46 7.89 1oq3A27 ARG 76 HA 0.01 0.04 0.15 -0.75 4.34 3.79 1oq3A27 ARG 76 HB2 -0.00 -0.02 -0.36 -0.04 1.90 1.47 1oq3A27 ARG 76 HB3 -0.01 0.12 0.30 -0.04 1.80 2.18 1oq3A27 ARG 76 HG2 -0.00 0.01 0.07 -0.04 1.67 1.70 1oq3A27 ARG 76 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 1oq3A27 ARG 76 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1oq3A27 ARG 76 HD3 -0.01 0.03 0.04 -0.04 3.22 3.24