============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 4 1.040 -6.994 17.849 24.542 -99.200 -91.000 TRP6 4 1.020 -4.636 17.709 24.741 -99.200 -91.000 HIS 18 0.900 -4.221 4.121 22.520 -99.200 -91.000 TRP 26 1.040 -3.337 13.872 31.596 -99.200 -91.000 TRP6 26 1.020 -5.509 12.961 31.771 -99.200 -91.000 PHE 38 1.000 2.654 7.110 36.195 -99.200 -91.000 HIS 48 0.900 8.535 13.646 36.328 -99.200 -91.000 TYR 92 0.840 15.879 6.698 11.493 -99.200 -91.000 TYR 95 0.840 10.851 7.306 9.390 -99.200 -91.000 HIS 102 0.900 12.388 -0.948 1.472 -99.200 -91.000 TYR 106 0.840 25.517 5.364 8.345 -99.200 -91.000 TYR 108 0.840 27.491 12.889 16.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lgqA1 MET 13 HA 0.06 -0.17 0.25 -0.75 4.52 3.90 1lgqA1 MET 13 HB2 0.07 -0.10 0.09 -0.04 2.15 2.17 1lgqA1 MET 13 HB3 0.12 0.16 0.14 -0.04 2.03 2.41 1lgqA1 MET 13 HG2 0.10 -0.03 -0.09 -0.04 2.63 2.56 1lgqA1 MET 13 HG3 0.08 -0.09 -0.02 -0.04 2.56 2.49 1lgqA1 MET 13 HE3 0.14 -0.05 -0.05 -0.04 2.10 2.10 1lgqA1 GLN 14 H 0.06 -0.01 0.07 -0.55 8.47 8.03 1lgqA1 GLN 14 HA 0.03 0.02 0.32 -0.75 4.36 3.99 1lgqA1 GLN 14 HB2 0.05 -0.08 0.12 -0.04 2.15 2.20 1lgqA1 GLN 14 HB3 0.07 0.04 -0.13 -0.04 2.02 1.96 1lgqA1 GLN 14 HG2 0.02 0.08 0.06 -0.04 2.40 2.52 1lgqA1 GLN 14 HG3 0.02 -0.04 0.08 -0.04 2.39 2.41 1lgqA1 GLN 14 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1lgqA1 GLN 14 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1lgqA1 PRO 15 HA -0.13 0.30 0.65 -0.51 4.44 4.75 1lgqA1 PRO 15 HB2 -0.18 0.01 -0.02 -0.04 2.28 2.05 1lgqA1 PRO 15 HB3 -0.13 -0.01 -0.04 -0.04 2.02 1.80 1lgqA1 PRO 15 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 1lgqA1 PRO 15 HG3 -0.06 -0.00 0.05 -0.04 2.03 1.98 1lgqA1 PRO 15 HD2 0.00 0.03 0.20 -0.04 3.68 3.87 1lgqA1 PRO 15 HD3 -0.01 0.13 0.13 -0.04 3.65 3.85 1lgqA1 TRP 16 H -0.43 0.48 0.31 -0.55 7.97 7.79 1lgqA1 TRP 16 HA -0.03 0.15 0.75 -0.75 4.62 4.74 1lgqA1 TRP 16 HB2 -0.02 -0.04 0.04 -0.04 3.23 3.18 1lgqA1 TRP 16 HB3 -0.01 0.01 -0.03 -0.04 3.23 3.16 1lgqA1 TRP 16 HD1 0.00 0.12 -0.11 -0.04 7.22 7.19 1lgqA1 TRP 16 HE1 0.05 0.17 -0.49 -0.04 10.20 9.88 1lgqA1 TRP 16 HE3 -0.03 0.01 -0.31 -0.04 7.59 7.21 1lgqA1 TRP 16 HZ2 0.07 0.12 -0.18 -0.04 7.44 7.41 1lgqA1 TRP 16 HZ3 -0.03 -0.05 -0.15 -0.04 7.13 6.86 1lgqA1 TRP 16 HH2 0.01 -0.08 -0.26 -0.04 7.19 6.82 1lgqA1 GLY 17 H -0.70 0.25 0.14 -0.55 8.43 7.58 1lgqA1 GLY 17 HA2 -0.16 0.13 0.48 -0.51 4.01 3.96 1lgqA1 GLY 17 HA3 -0.38 0.03 0.31 -0.51 4.01 3.46 1lgqA1 ARG 18 H -0.23 0.28 0.20 -0.55 8.46 8.15 1lgqA1 ARG 18 HA -0.38 0.25 0.84 -0.75 4.34 4.30 1lgqA1 ARG 18 HB2 -0.14 0.01 -0.03 -0.04 1.90 1.70 1lgqA1 ARG 18 HB3 -0.24 0.04 -0.25 -0.04 1.80 1.31 1lgqA1 ARG 18 HG2 -0.18 -0.05 -0.06 -0.04 1.67 1.34 1lgqA1 ARG 18 HG3 -0.11 -0.01 -0.25 -0.04 1.67 1.26 1lgqA1 ARG 18 HD2 -0.68 -0.01 -0.12 -0.04 3.22 2.37 1lgqA1 ARG 18 HD3 -0.31 0.02 -0.13 -0.04 3.22 2.76 1lgqA1 LEU 19 H -0.18 0.58 0.36 -0.55 8.37 8.58 1lgqA1 LEU 19 HA -0.06 0.17 0.90 -0.75 4.35 4.61 1lgqA1 LEU 19 HB2 -0.13 -0.01 0.06 -0.04 1.64 1.52 1lgqA1 LEU 19 HB3 -0.04 0.00 -0.03 -0.04 1.64 1.53 1lgqA1 LEU 19 HG -0.33 -0.03 -0.29 -0.04 1.64 0.95 1lgqA1 LEU 19 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.69 1lgqA1 LEU 19 HD23 -0.07 0.05 -0.05 -0.04 0.89 0.78 1lgqA1 LEU 20 H -0.00 0.25 0.10 -0.55 8.37 8.18 1lgqA1 LEU 20 HA -0.07 0.22 0.92 -0.75 4.35 4.66 1lgqA1 LEU 20 HB2 -0.02 -0.01 -0.19 -0.04 1.64 1.38 1lgqA1 LEU 20 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 1lgqA1 LEU 20 HG -0.10 0.15 -0.37 -0.04 1.64 1.28 1lgqA1 LEU 20 HD13 -0.46 -0.00 -0.16 -0.04 0.93 0.27 1lgqA1 LEU 20 HD23 -0.11 -0.03 -0.09 -0.04 0.89 0.63 1lgqA1 ARG 21 H -0.03 0.23 0.06 -0.55 8.46 8.16 1lgqA1 ARG 21 HA 0.02 0.01 0.49 -0.75 4.34 4.11 1lgqA1 ARG 21 HB2 0.05 0.01 0.07 -0.04 1.90 1.99 1lgqA1 ARG 21 HB3 -0.00 0.00 0.10 -0.04 1.80 1.86 1lgqA1 ARG 21 HG2 0.05 -0.02 -0.06 -0.04 1.67 1.59 1lgqA1 ARG 21 HG3 0.01 0.08 -0.32 -0.04 1.67 1.40 1lgqA1 ARG 21 HD2 0.02 -0.03 0.07 -0.04 3.22 3.24 1lgqA1 ARG 21 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 1lgqA1 LEU 22 H -0.00 0.10 0.20 -0.55 8.37 8.12 1lgqA1 LEU 22 HA -0.02 0.14 0.70 -0.75 4.35 4.42 1lgqA1 LEU 22 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 1lgqA1 LEU 22 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 1lgqA1 LEU 22 HG -0.00 0.08 0.07 -0.04 1.64 1.75 1lgqA1 LEU 22 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1lgqA1 LEU 22 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1lgqA1 GLY 23 H -0.01 0.13 0.14 -0.55 8.43 8.15 1lgqA1 GLY 23 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 1lgqA1 GLY 23 HA3 -0.00 0.07 0.42 -0.51 4.01 3.98 1lgqA1 ALA 24 H -0.01 0.09 -0.21 -0.55 8.40 7.72 1lgqA1 ALA 24 HA -0.00 0.19 0.87 -0.75 4.34 4.64 1lgqA1 ALA 24 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1lgqA1 GLU 25 H -0.01 0.08 0.09 -0.55 8.60 8.22 1lgqA1 GLU 25 HA -0.01 0.02 0.38 -0.75 4.29 3.93 1lgqA1 GLU 25 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 1lgqA1 GLU 25 HB3 -0.01 0.06 0.07 -0.04 1.99 2.08 1lgqA1 GLU 25 HG2 -0.00 -0.03 0.08 -0.04 2.34 2.35 1lgqA1 GLU 25 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1lgqA1 GLU 26 H -0.01 0.06 0.16 -0.55 8.60 8.25 1lgqA1 GLU 26 HA -0.02 0.05 0.45 -0.75 4.29 4.02 1lgqA1 GLU 26 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 1lgqA1 GLU 26 HB3 -0.01 0.00 0.08 -0.04 1.99 2.01 1lgqA1 GLU 26 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 1lgqA1 GLU 26 HG3 -0.01 -0.04 0.12 -0.04 2.34 2.37 1lgqA1 GLY 27 H -0.03 0.11 0.17 -0.55 8.43 8.14 1lgqA1 GLY 27 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.75 1lgqA1 GLY 27 HA3 -0.02 0.15 0.67 -0.51 4.01 4.30 1lgqA1 GLU 28 H -0.05 0.07 -0.06 -0.55 8.60 8.02 1lgqA1 GLU 28 HA -0.04 0.09 0.41 -0.75 4.29 4.00 1lgqA1 GLU 28 HB2 -0.04 0.08 0.01 -0.04 2.09 2.09 1lgqA1 GLU 28 HB3 -0.09 -0.08 0.08 -0.04 1.99 1.86 1lgqA1 GLU 28 HG2 -0.06 0.11 0.01 -0.04 2.34 2.37 1lgqA1 GLU 28 HG3 -0.10 0.11 -0.21 -0.04 2.34 2.09 1lgqA1 PRO 29 HA -0.06 0.02 0.56 -0.51 4.44 4.46 1lgqA1 PRO 29 HB2 -0.02 0.06 -0.01 -0.04 2.28 2.27 1lgqA1 PRO 29 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1lgqA1 PRO 29 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 1lgqA1 PRO 29 HG3 -0.02 0.11 0.12 -0.04 2.03 2.20 1lgqA1 PRO 29 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 1lgqA1 PRO 29 HD3 -0.03 0.14 0.30 -0.04 3.65 4.02 1lgqA1 HIS 30 H 0.05 0.07 0.17 -0.55 8.41 8.15 1lgqA1 HIS 30 HA -0.06 0.16 0.63 -0.75 4.63 4.61 1lgqA1 HIS 30 HB2 -0.07 -0.04 0.06 -0.04 3.26 3.17 1lgqA1 HIS 30 HB3 -0.10 0.00 -0.08 -0.04 3.20 2.98 1lgqA1 HIS 30 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1lgqA1 HIS 30 HE1 -0.04 -0.02 -0.09 -0.04 7.75 7.55 1lgqA1 VAL 31 H -0.03 0.73 0.38 -0.55 8.24 8.77 1lgqA1 VAL 31 HA -0.05 0.15 0.81 -0.75 4.13 4.28 1lgqA1 VAL 31 HB -0.15 -0.13 0.19 -0.04 2.12 1.99 1lgqA1 VAL 31 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.67 1lgqA1 VAL 31 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1lgqA1 LEU 32 H -0.14 0.20 0.12 -0.55 8.37 8.00 1lgqA1 LEU 32 HA -0.34 0.17 0.87 -0.75 4.35 4.29 1lgqA1 LEU 32 HB2 -0.12 -0.01 0.11 -0.04 1.64 1.58 1lgqA1 LEU 32 HB3 -0.19 0.05 -0.02 -0.04 1.64 1.44 1lgqA1 LEU 32 HG -0.09 -0.01 -0.16 -0.04 1.64 1.34 1lgqA1 LEU 32 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 1lgqA1 LEU 32 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 1lgqA1 LEU 33 H -0.67 0.68 0.27 -0.55 8.37 8.10 1lgqA1 LEU 33 HA -0.91 0.08 0.69 -0.75 4.35 3.45 1lgqA1 LEU 33 HB2 -1.85 -0.11 0.14 -0.04 1.64 -0.23 1lgqA1 LEU 33 HB3 -1.15 0.07 -0.02 -0.04 1.64 0.49 1lgqA1 LEU 33 HG -0.86 0.05 -0.29 -0.04 1.64 0.50 1lgqA1 LEU 33 HD13 -0.82 -0.01 -0.19 -0.04 0.93 -0.13 1lgqA1 LEU 33 HD23 -1.61 0.01 -0.25 -0.04 0.89 -1.00 1lgqA1 ARG 34 H -0.01 0.21 0.15 -0.55 8.46 8.26 1lgqA1 ARG 34 HA 0.02 0.27 0.76 -0.75 4.34 4.63 1lgqA1 ARG 34 HB2 0.13 -0.07 0.04 -0.04 1.90 1.96 1lgqA1 ARG 34 HB3 0.08 0.31 0.16 -0.04 1.80 2.30 1lgqA1 ARG 34 HG2 -0.03 0.00 -0.18 -0.04 1.67 1.42 1lgqA1 ARG 34 HG3 -0.08 -0.07 -0.35 -0.04 1.67 1.13 1lgqA1 ARG 34 HD2 0.06 0.00 0.00 -0.04 3.22 3.25 1lgqA1 ARG 34 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 1lgqA1 LYS 35 H 0.38 0.10 -0.12 -0.55 8.42 8.22 1lgqA1 LYS 35 HA 0.27 0.22 0.89 -0.75 4.32 4.94 1lgqA1 LYS 35 HB2 0.41 0.07 0.04 -0.04 1.87 2.34 1lgqA1 LYS 35 HB3 0.22 -0.10 0.12 -0.04 1.79 1.99 1lgqA1 LYS 35 HG2 0.14 -0.01 0.02 -0.04 1.46 1.58 1lgqA1 LYS 35 HG3 0.21 0.15 -0.52 -0.04 1.46 1.25 1lgqA1 LYS 35 HD2 0.14 0.03 -0.01 -0.04 1.69 1.81 1lgqA1 LYS 35 HD3 0.40 -0.08 -0.01 -0.04 1.68 1.95 1lgqA1 LYS 35 HE2 -0.11 -0.03 0.08 -0.04 2.99 2.89 1lgqA1 LYS 35 HE3 0.14 0.19 0.14 -0.04 2.99 3.42 1lgqA1 ARG 36 H 0.17 0.16 0.14 -0.55 8.46 8.38 1lgqA1 ARG 36 HA -0.10 0.10 0.39 -0.75 4.34 3.97 1lgqA1 ARG 36 HB2 0.04 -0.05 0.11 -0.04 1.90 1.96 1lgqA1 ARG 36 HB3 -0.06 0.02 0.10 -0.04 1.80 1.82 1lgqA1 ARG 36 HG2 0.04 0.01 0.11 -0.04 1.67 1.79 1lgqA1 ARG 36 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 1lgqA1 ARG 36 HD2 -0.27 0.05 0.04 -0.04 3.22 3.01 1lgqA1 ARG 36 HD3 -0.06 0.05 -0.05 -0.04 3.22 3.12 1lgqA1 GLU 37 H 0.20 0.08 -0.22 -0.55 8.60 8.12 1lgqA1 GLU 37 HA 0.23 0.36 1.06 -0.75 4.29 5.19 1lgqA1 GLU 37 HB2 0.11 -0.02 -0.06 -0.04 2.09 2.07 1lgqA1 GLU 37 HB3 0.08 -0.00 -0.09 -0.04 1.99 1.94 1lgqA1 GLU 37 HG2 0.10 -0.08 0.08 -0.04 2.34 2.40 1lgqA1 GLU 37 HG3 0.07 0.01 -0.02 -0.04 2.34 2.35 1lgqA1 TRP 38 H 0.38 0.67 0.24 -0.55 7.97 8.71 1lgqA1 TRP 38 HA 0.09 0.11 0.90 -0.75 4.62 4.96 1lgqA1 TRP 38 HB2 0.15 0.07 -0.13 -0.04 3.23 3.27 1lgqA1 TRP 38 HB3 0.14 -0.04 0.16 -0.04 3.23 3.45 1lgqA1 TRP 38 HD1 0.06 -0.09 -0.24 -0.04 7.22 6.90 1lgqA1 TRP 38 HE1 0.02 -0.02 -0.16 -0.04 10.20 9.99 1lgqA1 TRP 38 HE3 0.03 -0.02 0.03 -0.04 7.59 7.59 1lgqA1 TRP 38 HZ2 -0.04 0.02 -0.16 -0.04 7.44 7.23 1lgqA1 TRP 38 HZ3 -0.02 -0.02 0.09 -0.04 7.13 7.14 1lgqA1 TRP 38 HH2 -0.04 0.03 0.02 -0.04 7.19 7.16 1lgqA1 THR 39 H -0.25 0.15 0.15 -0.55 8.28 7.78 1lgqA1 THR 39 HA 0.05 0.18 0.89 -0.75 4.39 4.76 1lgqA1 THR 39 HB -0.03 0.04 0.02 -0.04 4.32 4.31 1lgqA1 THR 39 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1lgqA1 ILE 40 H 0.09 0.63 0.43 -0.55 8.25 8.85 1lgqA1 ILE 40 HA 0.08 0.30 1.05 -0.75 4.18 4.86 1lgqA1 ILE 40 HB 0.19 -0.10 0.11 -0.04 1.89 2.05 1lgqA1 ILE 40 HG12 0.38 0.08 -0.15 -0.04 1.49 1.76 1lgqA1 ILE 40 HG13 0.32 -0.04 -0.51 -0.04 1.21 0.94 1lgqA1 ILE 40 HG23 0.26 0.02 -0.09 -0.04 0.93 1.08 1lgqA1 ILE 40 HD13 0.28 -0.01 -0.13 -0.04 0.88 0.97 1lgqA1 GLY 41 H 0.16 0.69 0.32 -0.55 8.43 9.05 1lgqA1 GLY 41 HA2 0.19 -0.00 0.40 -0.51 4.01 4.08 1lgqA1 GLY 41 HA3 0.11 0.13 0.40 -0.51 4.01 4.13 1lgqA1 ARG 42 H 0.11 0.66 0.12 -0.55 8.46 8.80 1lgqA1 ARG 42 HA 0.16 -0.00 0.38 -0.75 4.34 4.12 1lgqA1 ARG 42 HB2 0.09 0.27 -0.06 -0.04 1.90 2.17 1lgqA1 ARG 42 HB3 0.07 -0.19 -0.14 -0.04 1.80 1.50 1lgqA1 ARG 42 HG2 0.05 -0.14 -0.21 -0.04 1.67 1.33 1lgqA1 ARG 42 HG3 0.08 0.19 -0.03 -0.04 1.67 1.87 1lgqA1 ARG 42 HD2 0.05 0.21 0.03 -0.04 3.22 3.47 1lgqA1 ARG 42 HD3 0.04 -0.15 -0.07 -0.04 3.22 3.00 1lgqA1 ARG 43 H 0.05 0.33 0.12 -0.55 8.46 8.40 1lgqA1 ARG 43 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1lgqA1 ARG 43 HB2 0.01 0.04 0.07 -0.04 1.90 1.97 1lgqA1 ARG 43 HB3 -0.00 -0.11 0.02 -0.04 1.80 1.66 1lgqA1 ARG 43 HG2 0.02 -0.06 0.18 -0.04 1.67 1.78 1lgqA1 ARG 43 HG3 0.01 -0.00 -0.05 -0.04 1.67 1.59 1lgqA1 ARG 43 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 1lgqA1 ARG 43 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 1lgqA1 ARG 44 H -0.01 0.12 0.18 -0.55 8.46 8.20 1lgqA1 ARG 44 HA -0.04 0.13 0.35 -0.75 4.34 4.03 1lgqA1 ARG 44 HB2 -0.02 -0.01 0.16 -0.04 1.90 2.00 1lgqA1 ARG 44 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 1lgqA1 ARG 44 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 1lgqA1 ARG 44 HG3 -0.04 0.06 0.13 -0.04 1.67 1.79 1lgqA1 ARG 44 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 1lgqA1 ARG 44 HD3 -0.03 0.01 0.05 -0.04 3.22 3.21 1lgqA1 GLY 45 H -0.03 -0.08 -0.46 -0.55 8.43 7.32 1lgqA1 GLY 45 HA2 -0.05 0.12 0.41 -0.51 4.01 3.97 1lgqA1 GLY 45 HA3 -0.04 -0.06 0.19 -0.51 4.01 3.58 1lgqA1 CYS 46 H -0.06 0.21 -0.34 -0.55 8.50 7.76 1lgqA1 CYS 46 HA -0.13 -0.06 0.23 -0.75 4.58 3.86 1lgqA1 CYS 46 HB2 -0.06 0.17 -0.28 -0.04 2.97 2.76 1lgqA1 CYS 46 HB3 -0.09 -0.02 -0.32 -0.04 2.97 2.51 1lgqA1 ASP 47 H -0.42 0.03 0.17 -0.55 8.40 7.64 1lgqA1 ASP 47 HA -0.50 0.12 0.45 -0.75 4.63 3.94 1lgqA1 ASP 47 HB2 -1.90 0.04 0.18 -0.04 2.71 1.00 1lgqA1 ASP 47 HB3 -2.74 0.02 0.08 -0.04 2.70 0.02 1lgqA1 LEU 48 H -0.31 0.33 -0.09 -0.55 8.37 7.75 1lgqA1 LEU 48 HA -0.03 0.16 0.76 -0.75 4.35 4.49 1lgqA1 LEU 48 HB2 0.66 0.01 -0.06 -0.04 1.64 2.21 1lgqA1 LEU 48 HB3 0.28 -0.06 0.17 -0.04 1.64 1.99 1lgqA1 LEU 48 HG 0.19 -0.01 -0.21 -0.04 1.64 1.57 1lgqA1 LEU 48 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1lgqA1 LEU 48 HD23 0.38 -0.02 -0.08 -0.04 0.89 1.13 1lgqA1 SER 49 H -0.22 0.20 -0.01 -0.55 8.46 7.89 1lgqA1 SER 49 HA -0.04 0.34 0.91 -0.75 4.49 4.94 1lgqA1 SER 49 HB2 -0.10 0.15 -0.15 -0.04 3.95 3.80 1lgqA1 SER 49 HB3 -0.14 -0.05 0.02 -0.04 3.93 3.72 1lgqA1 PHE 50 H 0.13 0.46 0.21 -0.55 8.34 8.59 1lgqA1 PHE 50 HA 0.00 0.14 0.80 -0.75 4.62 4.81 1lgqA1 PHE 50 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 1lgqA1 PHE 50 HB3 -0.00 -0.14 0.17 -0.04 3.06 3.05 1lgqA1 PHE 50 HD2 0.00 0.02 -0.11 -0.04 7.28 7.15 1lgqA1 PHE 50 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 1lgqA1 PHE 50 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.17 1lgqA1 PRO 51 HA 0.04 0.18 0.43 -0.51 4.44 4.58 1lgqA1 PRO 51 HB2 0.01 0.00 0.00 -0.04 2.28 2.25 1lgqA1 PRO 51 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1lgqA1 PRO 51 HG2 0.00 -0.03 0.01 -0.04 2.03 1.97 1lgqA1 PRO 51 HG3 -0.03 0.06 0.01 -0.04 2.03 2.04 1lgqA1 PRO 51 HD2 -0.06 0.19 -0.09 -0.04 3.68 3.68 1lgqA1 PRO 51 HD3 -0.05 0.13 -0.17 -0.04 3.65 3.53 1lgqA1 SER 52 H 0.07 0.04 -0.36 -0.55 8.46 7.67 1lgqA1 SER 52 HA 0.03 0.23 0.85 -0.75 4.49 4.85 1lgqA1 SER 52 HB2 0.05 -0.01 0.03 -0.04 3.95 3.97 1lgqA1 SER 52 HB3 0.04 -0.02 0.02 -0.04 3.93 3.93 1lgqA1 ASN 53 H 0.11 0.34 -0.10 -0.55 8.53 8.33 1lgqA1 ASN 53 HA 0.03 0.07 0.70 -0.75 4.76 4.81 1lgqA1 ASN 53 HB2 0.09 -0.00 0.09 -0.04 2.88 3.01 1lgqA1 ASN 53 HB3 0.04 0.06 0.16 -0.04 2.79 3.02 1lgqA1 ASN 53 HD21 -0.06 0.02 -0.03 -0.04 7.03 6.92 1lgqA1 ASN 53 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.69 1lgqA1 LYS 54 H 0.02 0.20 0.22 -0.55 8.42 8.31 1lgqA1 LYS 54 HA 0.03 0.18 0.47 -0.75 4.32 4.24 1lgqA1 LYS 54 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 1lgqA1 LYS 54 HB3 0.01 -0.03 0.08 -0.04 1.79 1.82 1lgqA1 LYS 54 HG2 0.02 -0.01 0.03 -0.04 1.46 1.45 1lgqA1 LYS 54 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 1lgqA1 LYS 54 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1lgqA1 LYS 54 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1lgqA1 LYS 54 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1lgqA1 LYS 54 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1lgqA1 LEU 55 H 0.00 0.04 -0.22 -0.55 8.37 7.64 1lgqA1 LEU 55 HA 0.02 0.17 0.61 -0.75 4.35 4.39 1lgqA1 LEU 55 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 1lgqA1 LEU 55 HB3 -0.00 0.02 0.11 -0.04 1.64 1.73 1lgqA1 LEU 55 HG 0.00 -0.08 -0.05 -0.04 1.64 1.48 1lgqA1 LEU 55 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 1lgqA1 LEU 55 HD23 0.01 0.03 -0.04 -0.04 0.89 0.84 1lgqA1 VAL 56 H 0.03 0.31 -0.55 -0.55 8.24 7.48 1lgqA1 VAL 56 HA 0.14 0.09 0.82 -0.75 4.13 4.43 1lgqA1 VAL 56 HB 0.04 0.20 0.05 -0.04 2.12 2.38 1lgqA1 VAL 56 HG13 0.04 0.03 -0.20 -0.04 0.97 0.79 1lgqA1 VAL 56 HG23 -0.26 -0.03 -0.15 -0.04 0.95 0.47 1lgqA1 SER 57 H 0.40 0.08 0.08 -0.55 8.46 8.47 1lgqA1 SER 57 HA 0.05 0.15 0.38 -0.75 4.49 4.31 1lgqA1 SER 57 HB2 -0.06 0.07 -0.11 -0.04 3.95 3.81 1lgqA1 SER 57 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 1lgqA1 GLY 58 H 0.03 0.19 0.15 -0.55 8.43 8.24 1lgqA1 GLY 58 HA2 0.04 -0.00 0.44 -0.51 4.01 3.98 1lgqA1 GLY 58 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 1lgqA1 ASP 59 H 0.02 0.24 -0.17 -0.55 8.40 7.94 1lgqA1 ASP 59 HA 0.05 0.13 0.72 -0.75 4.63 4.78 1lgqA1 ASP 59 HB2 0.01 -0.04 -0.06 -0.04 2.71 2.58 1lgqA1 ASP 59 HB3 0.01 0.08 0.04 -0.04 2.70 2.79 1lgqA1 HIS 60 H 0.16 0.59 0.40 -0.55 8.41 9.02 1lgqA1 HIS 60 HA 0.02 -0.02 0.67 -0.75 4.63 4.55 1lgqA1 HIS 60 HB2 0.04 0.01 0.06 -0.04 3.26 3.33 1lgqA1 HIS 60 HB3 0.05 0.08 0.06 -0.04 3.20 3.34 1lgqA1 HIS 60 HD2 0.02 -0.01 -0.25 -0.04 6.97 6.69 1lgqA1 HIS 60 HE1 -0.02 0.13 0.11 -0.04 7.75 7.93 1lgqA1 CYS 61 H 0.18 0.56 0.35 -0.55 8.50 9.03 1lgqA1 CYS 61 HA 0.08 0.12 0.75 -0.75 4.58 4.77 1lgqA1 CYS 61 HB2 0.12 0.07 -0.05 -0.04 2.97 3.07 1lgqA1 CYS 61 HB3 0.18 -0.04 -0.15 -0.04 2.97 2.92 1lgqA1 ARG 62 H 0.10 0.63 0.32 -0.55 8.46 8.96 1lgqA1 ARG 62 HA 0.15 0.22 0.99 -0.75 4.34 4.95 1lgqA1 ARG 62 HB2 0.07 -0.02 -0.20 -0.04 1.90 1.71 1lgqA1 ARG 62 HB3 0.07 -0.01 0.05 -0.04 1.80 1.88 1lgqA1 ARG 62 HG2 0.11 0.02 -0.33 -0.04 1.67 1.42 1lgqA1 ARG 62 HG3 0.11 -0.02 -0.22 -0.04 1.67 1.50 1lgqA1 ARG 62 HD2 0.04 -0.02 -0.13 -0.04 3.22 3.08 1lgqA1 ARG 62 HD3 0.05 0.00 -0.12 -0.04 3.22 3.11 1lgqA1 ILE 63 H 0.28 0.71 0.33 -0.55 8.25 9.03 1lgqA1 ILE 63 HA 0.18 0.26 1.09 -0.75 4.18 4.96 1lgqA1 ILE 63 HB 0.37 -0.01 0.16 -0.04 1.89 2.38 1lgqA1 ILE 63 HG12 0.17 -0.00 -0.07 -0.04 1.49 1.55 1lgqA1 ILE 63 HG13 0.24 -0.05 -0.10 -0.04 1.21 1.26 1lgqA1 ILE 63 HG23 0.38 0.01 -0.14 -0.04 0.93 1.14 1lgqA1 ILE 63 HD13 0.10 0.00 -0.09 -0.04 0.88 0.85 1lgqA1 VAL 64 H 0.13 0.76 0.43 -0.55 8.24 9.01 1lgqA1 VAL 64 HA 0.11 0.47 1.15 -0.75 4.13 5.10 1lgqA1 VAL 64 HB 0.01 -0.09 -0.04 -0.04 2.12 1.96 1lgqA1 VAL 64 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.77 1lgqA1 VAL 64 HG23 0.08 -0.00 -0.36 -0.04 0.95 0.63 1lgqA1 VAL 65 H -0.34 0.54 0.26 -0.55 8.24 8.16 1lgqA1 VAL 65 HA -0.35 0.30 1.02 -0.75 4.13 4.35 1lgqA1 VAL 65 HB -1.76 -0.02 -0.09 -0.04 2.12 0.21 1lgqA1 VAL 65 HG13 -1.43 0.02 0.07 -0.04 0.97 -0.40 1lgqA1 VAL 65 HG23 -0.51 0.04 -0.30 -0.04 0.95 0.14 1lgqA1 ASP 66 H -0.16 0.63 0.12 -0.55 8.40 8.44 1lgqA1 ASP 66 HA -0.10 0.01 0.43 -0.75 4.63 4.21 1lgqA1 ASP 66 HB2 -0.07 0.13 0.10 -0.04 2.71 2.83 1lgqA1 ASP 66 HB3 -0.08 -0.17 0.18 -0.04 2.70 2.58 1lgqA1 GLU 67 H -0.09 0.13 0.22 -0.55 8.60 8.32 1lgqA1 GLU 67 HA -0.10 0.15 0.37 -0.75 4.29 3.97 1lgqA1 GLU 67 HB2 -0.04 0.05 0.05 -0.04 2.09 2.11 1lgqA1 GLU 67 HB3 -0.06 0.04 0.15 -0.04 1.99 2.08 1lgqA1 GLU 67 HG2 -0.04 -0.07 0.14 -0.04 2.34 2.32 1lgqA1 GLU 67 HG3 -0.04 -0.00 -0.03 -0.04 2.34 2.23 1lgqA1 LYS 68 H -0.05 -0.07 -0.20 -0.55 8.42 7.54 1lgqA1 LYS 68 HA -0.03 0.18 0.51 -0.75 4.32 4.22 1lgqA1 LYS 68 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.85 1lgqA1 LYS 68 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 1lgqA1 LYS 68 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.40 1lgqA1 LYS 68 HG3 -0.02 0.05 -0.02 -0.04 1.46 1.43 1lgqA1 LYS 68 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.57 1lgqA1 LYS 68 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1lgqA1 LYS 68 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1lgqA1 LYS 68 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 1lgqA1 SER 69 H -0.04 -0.04 0.00 -0.55 8.46 7.83 1lgqA1 SER 69 HA -0.03 0.19 0.50 -0.75 4.49 4.39 1lgqA1 SER 69 HB2 -0.03 0.06 0.08 -0.04 3.95 4.03 1lgqA1 SER 69 HB3 -0.03 0.00 0.09 -0.04 3.93 3.96 1lgqA1 GLY 70 H -0.08 0.32 -0.15 -0.55 8.43 7.98 1lgqA1 GLY 70 HA2 -0.11 0.14 0.23 -0.51 4.01 3.75 1lgqA1 GLY 70 HA3 -0.06 0.14 0.58 -0.51 4.01 4.16 1lgqA1 GLN 71 H -0.06 -0.10 -0.36 -0.55 8.47 7.40 1lgqA1 GLN 71 HA -0.03 0.12 0.44 -0.75 4.36 4.14 1lgqA1 GLN 71 HB2 -0.04 -0.12 0.02 -0.04 2.15 1.98 1lgqA1 GLN 71 HB3 -0.02 0.08 0.00 -0.04 2.02 2.03 1lgqA1 GLN 71 HG2 -0.02 0.07 -0.02 -0.04 2.40 2.40 1lgqA1 GLN 71 HG3 -0.03 -0.03 -0.07 -0.04 2.39 2.23 1lgqA1 GLN 71 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 1lgqA1 GLN 71 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 1lgqA1 VAL 72 H -0.01 0.16 0.22 -0.55 8.24 8.06 1lgqA1 VAL 72 HA -0.09 0.32 1.14 -0.75 4.13 4.74 1lgqA1 VAL 72 HB 0.07 -0.05 0.12 -0.04 2.12 2.22 1lgqA1 VAL 72 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.96 1lgqA1 VAL 72 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 1lgqA1 THR 73 H 0.01 0.84 0.44 -0.55 8.28 9.02 1lgqA1 THR 73 HA 0.04 0.19 1.01 -0.75 4.39 4.87 1lgqA1 THR 73 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 1lgqA1 THR 73 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 1lgqA1 LEU 74 H 0.05 0.25 0.16 -0.55 8.37 8.29 1lgqA1 LEU 74 HA 0.10 0.29 1.02 -0.75 4.35 5.01 1lgqA1 LEU 74 HB2 0.09 0.02 -0.07 -0.04 1.64 1.64 1lgqA1 LEU 74 HB3 0.07 -0.01 0.09 -0.04 1.64 1.74 1lgqA1 LEU 74 HG 0.11 0.03 -0.16 -0.04 1.64 1.58 1lgqA1 LEU 74 HD13 0.09 0.00 -0.13 -0.04 0.93 0.85 1lgqA1 LEU 74 HD23 0.08 -0.02 -0.41 -0.04 0.89 0.50 1lgqA1 GLU 75 H 0.08 0.83 0.31 -0.55 8.60 9.27 1lgqA1 GLU 75 HA 0.04 0.15 0.93 -0.75 4.29 4.66 1lgqA1 GLU 75 HB2 0.04 -0.00 -0.02 -0.04 2.09 2.06 1lgqA1 GLU 75 HB3 0.05 -0.03 0.14 -0.04 1.99 2.11 1lgqA1 GLU 75 HG2 0.03 0.09 -0.35 -0.04 2.34 2.06 1lgqA1 GLU 75 HG3 0.02 0.01 -0.00 -0.04 2.34 2.33 1lgqA1 ASP 76 H 0.03 0.20 0.18 -0.55 8.40 8.26 1lgqA1 ASP 76 HA 0.04 0.10 0.90 -0.75 4.63 4.92 1lgqA1 ASP 76 HB2 0.04 0.01 0.07 -0.04 2.71 2.80 1lgqA1 ASP 76 HB3 0.01 0.04 0.17 -0.04 2.70 2.89 1lgqA1 THR 77 H -0.03 0.68 0.39 -0.55 8.28 8.77 1lgqA1 THR 77 HA -0.02 0.17 0.81 -0.75 4.39 4.59 1lgqA1 THR 77 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1lgqA1 THR 77 HG23 0.01 -0.00 -0.34 -0.04 1.22 0.85 1lgqA1 SER 78 H -0.16 -0.04 0.18 -0.55 8.46 7.90 1lgqA1 SER 78 HA -0.20 0.19 0.73 -0.75 4.49 4.45 1lgqA1 SER 78 HB2 -0.66 -0.12 0.26 -0.04 3.95 3.38 1lgqA1 SER 78 HB3 -1.20 0.12 0.25 -0.04 3.93 3.07 1lgqA1 THR 79 H -0.11 0.08 0.22 -0.55 8.28 7.92 1lgqA1 THR 79 HA -0.04 0.22 0.64 -0.75 4.39 4.45 1lgqA1 THR 79 HB -0.02 0.05 0.11 -0.04 4.32 4.42 1lgqA1 THR 79 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.22 1lgqA1 SER 80 H -0.08 -0.04 0.01 -0.55 8.46 7.81 1lgqA1 SER 80 HA -0.01 0.28 0.95 -0.75 4.49 4.96 1lgqA1 SER 80 HB2 0.01 0.02 0.13 -0.04 3.95 4.08 1lgqA1 SER 80 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 1lgqA1 GLY 81 H -0.09 -0.07 -0.18 -0.55 8.43 7.55 1lgqA1 GLY 81 HA2 -0.02 0.00 0.28 -0.51 4.01 3.77 1lgqA1 GLY 81 HA3 0.01 0.25 0.69 -0.51 4.01 4.45 1lgqA1 THR 82 H 0.05 0.26 0.16 -0.55 8.28 8.19 1lgqA1 THR 82 HA 0.17 0.17 0.85 -0.75 4.39 4.82 1lgqA1 THR 82 HB 0.09 -0.01 0.00 -0.04 4.32 4.36 1lgqA1 THR 82 HG23 0.08 0.03 -0.14 -0.04 1.22 1.15 1lgqA1 VAL 83 H 0.04 0.17 0.11 -0.55 8.24 8.01 1lgqA1 VAL 83 HA 0.03 0.19 0.92 -0.75 4.13 4.51 1lgqA1 VAL 83 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1lgqA1 VAL 83 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.74 1lgqA1 VAL 83 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 1lgqA1 ILE 84 H 0.02 0.24 0.13 -0.55 8.25 8.10 1lgqA1 ILE 84 HA 0.02 0.18 0.99 -0.75 4.18 4.62 1lgqA1 ILE 84 HB 0.02 -0.02 0.05 -0.04 1.89 1.91 1lgqA1 ILE 84 HG12 0.04 0.06 -0.16 -0.04 1.49 1.38 1lgqA1 ILE 84 HG13 0.04 -0.06 -0.50 -0.04 1.21 0.65 1lgqA1 ILE 84 HG23 0.02 0.01 -0.23 -0.04 0.93 0.68 1lgqA1 ILE 84 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.80 1lgqA1 ASN 85 H 0.01 0.17 0.11 -0.55 8.53 8.28 1lgqA1 ASN 85 HA 0.02 0.10 0.69 -0.75 4.76 4.81 1lgqA1 ASN 85 HB2 0.01 -0.00 0.05 -0.04 2.88 2.90 1lgqA1 ASN 85 HB3 0.01 -0.01 0.09 -0.04 2.79 2.85 1lgqA1 ASN 85 HD21 0.02 0.02 -0.12 -0.04 7.03 6.90 1lgqA1 ASN 85 HD22 0.01 -0.03 -0.17 -0.04 7.74 7.51 1lgqA1 LYS 86 H 0.01 0.19 0.19 -0.55 8.42 8.26 1lgqA1 LYS 86 HA -0.00 0.20 0.94 -0.75 4.32 4.70 1lgqA1 LYS 86 HB2 0.01 0.04 -0.05 -0.04 1.87 1.82 1lgqA1 LYS 86 HB3 0.00 -0.03 -0.11 -0.04 1.79 1.61 1lgqA1 LYS 86 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 1lgqA1 LYS 86 HG3 -0.00 -0.02 -0.03 -0.04 1.46 1.36 1lgqA1 LYS 86 HD2 0.01 0.07 -0.20 -0.04 1.69 1.53 1lgqA1 LYS 86 HD3 0.01 0.01 -0.16 -0.04 1.68 1.50 1lgqA1 LYS 86 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1lgqA1 LYS 86 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1lgqA1 LEU 87 H -0.03 0.24 0.04 -0.55 8.37 8.07 1lgqA1 LEU 87 HA -0.10 0.16 0.80 -0.75 4.35 4.46 1lgqA1 LEU 87 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.66 1lgqA1 LEU 87 HB3 -0.15 0.02 0.11 -0.04 1.64 1.57 1lgqA1 LEU 87 HG -0.13 -0.02 -0.02 -0.04 1.64 1.43 1lgqA1 LEU 87 HD13 -0.51 0.01 -0.02 -0.04 0.93 0.37 1lgqA1 LEU 87 HD23 -0.07 0.04 -0.17 -0.04 0.89 0.64 1lgqA1 LYS 88 H -0.04 0.21 -0.03 -0.55 8.42 8.01 1lgqA1 LYS 88 HA -0.03 0.14 0.80 -0.75 4.32 4.48 1lgqA1 LYS 88 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.73 1lgqA1 LYS 88 HB3 -0.01 0.01 0.01 -0.04 1.79 1.77 1lgqA1 LYS 88 HG2 -0.01 0.05 -0.29 -0.04 1.46 1.17 1lgqA1 LYS 88 HG3 -0.01 0.00 0.00 -0.04 1.46 1.41 1lgqA1 LYS 88 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 1lgqA1 LYS 88 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.56 1lgqA1 LYS 88 HE2 -0.00 0.03 -0.09 -0.04 2.99 2.88 1lgqA1 LYS 88 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1lgqA1 VAL 89 H -0.02 0.20 0.14 -0.55 8.24 8.01 1lgqA1 VAL 89 HA -0.02 0.18 0.89 -0.75 4.13 4.42 1lgqA1 VAL 89 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 1lgqA1 VAL 89 HG13 0.00 0.00 -0.16 -0.04 0.97 0.78 1lgqA1 VAL 89 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 1lgqA1 VAL 90 H 0.00 0.23 0.07 -0.55 8.24 8.00 1lgqA1 VAL 90 HA -0.00 0.16 0.76 -0.75 4.13 4.29 1lgqA1 VAL 90 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 1lgqA1 VAL 90 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.63 1lgqA1 VAL 90 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 1lgqA1 LYS 91 H 0.00 0.27 0.02 -0.55 8.42 8.16 1lgqA1 LYS 91 HA 0.01 0.15 0.95 -0.75 4.32 4.67 1lgqA1 LYS 91 HB2 0.00 0.03 0.08 -0.04 1.87 1.94 1lgqA1 LYS 91 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 1lgqA1 LYS 91 HG2 0.01 0.06 -0.26 -0.04 1.46 1.24 1lgqA1 LYS 91 HG3 0.00 -0.05 -0.49 -0.04 1.46 0.89 1lgqA1 LYS 91 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 1lgqA1 LYS 91 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1lgqA1 LYS 91 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1lgqA1 LYS 91 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1lgqA1 LYS 92 H 0.00 0.17 0.09 -0.55 8.42 8.13 1lgqA1 LYS 92 HA 0.00 0.02 0.34 -0.75 4.32 3.92 1lgqA1 LYS 92 HB2 0.00 0.10 -0.16 -0.04 1.87 1.78 1lgqA1 LYS 92 HB3 0.00 0.00 0.20 -0.04 1.79 1.95 1lgqA1 LYS 92 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 1lgqA1 LYS 92 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 1lgqA1 LYS 92 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1lgqA1 LYS 92 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1lgqA1 LYS 92 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1lgqA1 LYS 92 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1lgqA1 GLN 93 H -0.00 0.18 -0.16 -0.55 8.47 7.94 1lgqA1 GLN 93 HA -0.00 0.09 0.53 -0.75 4.36 4.22 1lgqA1 GLN 93 HB2 -0.00 -0.03 0.15 -0.04 2.15 2.22 1lgqA1 GLN 93 HB3 -0.00 0.15 -0.00 -0.04 2.02 2.13 1lgqA1 GLN 93 HG2 -0.00 -0.08 -0.57 -0.04 2.40 1.71 1lgqA1 GLN 93 HG3 -0.00 0.01 -0.24 -0.04 2.39 2.11 1lgqA1 GLN 93 HE21 -0.00 0.03 0.07 -0.04 6.97 7.03 1lgqA1 GLN 93 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1lgqA1 THR 94 H -0.01 0.15 0.15 -0.55 8.28 8.02 1lgqA1 THR 94 HA -0.01 0.20 0.83 -0.75 4.39 4.65 1lgqA1 THR 94 HB -0.01 0.01 0.00 -0.04 4.32 4.28 1lgqA1 THR 94 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 1lgqA1 CYS 95 H -0.02 0.21 0.08 -0.55 8.50 8.22 1lgqA1 CYS 95 HA -0.01 0.09 0.45 -0.75 4.58 4.35 1lgqA1 CYS 95 HB2 -0.01 0.15 -0.29 -0.04 2.97 2.78 1lgqA1 CYS 95 HB3 -0.02 -0.05 -0.13 -0.04 2.97 2.73 1lgqA1 PRO 96 HA -0.03 0.02 0.48 -0.51 4.44 4.41 1lgqA1 PRO 96 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 1lgqA1 PRO 96 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1lgqA1 PRO 96 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1lgqA1 PRO 96 HG3 0.00 0.05 0.05 -0.04 2.03 2.08 1lgqA1 PRO 96 HD2 -0.01 0.12 0.20 -0.04 3.68 3.96 1lgqA1 PRO 96 HD3 -0.01 0.11 0.11 -0.04 3.65 3.82 1lgqA1 LEU 97 H -0.05 0.18 0.20 -0.55 8.37 8.15 1lgqA1 LEU 97 HA -0.03 0.18 0.89 -0.75 4.35 4.64 1lgqA1 LEU 97 HB2 -0.23 -0.02 0.08 -0.04 1.64 1.43 1lgqA1 LEU 97 HB3 -0.47 -0.03 -0.12 -0.04 1.64 0.98 1lgqA1 LEU 97 HG -0.15 0.08 -0.10 -0.04 1.64 1.43 1lgqA1 LEU 97 HD13 -0.59 -0.01 -0.07 -0.04 0.93 0.22 1lgqA1 LEU 97 HD23 -0.05 0.02 0.00 -0.04 0.89 0.82 1lgqA1 GLN 98 H 0.10 0.22 0.14 -0.55 8.47 8.38 1lgqA1 GLN 98 HA 0.17 0.18 0.91 -0.75 4.36 4.86 1lgqA1 GLN 98 HB2 0.07 -0.01 -0.01 -0.04 2.15 2.15 1lgqA1 GLN 98 HB3 0.07 0.14 -0.02 -0.04 2.02 2.17 1lgqA1 GLN 98 HG2 0.04 0.02 -0.01 -0.04 2.40 2.42 1lgqA1 GLN 98 HG3 0.06 0.03 0.06 -0.04 2.39 2.50 1lgqA1 GLN 98 HE21 0.02 -0.00 -0.09 -0.04 6.97 6.86 1lgqA1 GLN 98 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 1lgqA1 THR 99 H 0.10 0.12 0.14 -0.55 8.28 8.09 1lgqA1 THR 99 HA -0.17 0.11 0.49 -0.75 4.39 4.07 1lgqA1 THR 99 HB -0.02 0.03 0.19 -0.04 4.32 4.48 1lgqA1 THR 99 HG23 -0.08 0.03 -0.00 -0.04 1.22 1.12 1lgqA1 GLY 100 H -0.03 0.72 0.43 -0.55 8.43 9.01 1lgqA1 GLY 100 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 1lgqA1 GLY 100 HA3 0.02 0.15 0.85 -0.51 4.01 4.52 1lgqA1 ASP 101 H 0.13 0.52 -0.02 -0.55 8.40 8.47 1lgqA1 ASP 101 HA 0.07 0.05 0.52 -0.75 4.63 4.52 1lgqA1 ASP 101 HB2 0.16 0.04 0.18 -0.04 2.71 3.05 1lgqA1 ASP 101 HB3 0.08 0.03 0.02 -0.04 2.70 2.78 1lgqA1 VAL 102 H 0.07 0.20 0.22 -0.55 8.24 8.18 1lgqA1 VAL 102 HA 0.01 0.21 0.95 -0.75 4.13 4.55 1lgqA1 VAL 102 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 1lgqA1 VAL 102 HG13 -0.39 -0.02 -0.27 -0.04 0.97 0.25 1lgqA1 VAL 102 HG23 0.02 0.03 -0.09 -0.04 0.95 0.86 1lgqA1 ILE 103 H 0.02 0.80 0.30 -0.55 8.25 8.82 1lgqA1 ILE 103 HA 0.07 0.13 0.79 -0.75 4.18 4.42 1lgqA1 ILE 103 HB 0.08 -0.02 0.20 -0.04 1.89 2.11 1lgqA1 ILE 103 HG12 0.07 0.05 -0.05 -0.04 1.49 1.52 1lgqA1 ILE 103 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.13 1lgqA1 ILE 103 HG23 0.05 -0.00 -0.17 -0.04 0.93 0.76 1lgqA1 ILE 103 HD13 0.01 0.01 -0.16 -0.04 0.88 0.71 1lgqA1 TYR 104 H 0.23 0.24 0.13 -0.55 8.29 8.33 1lgqA1 TYR 104 HA 0.10 0.25 0.96 -0.75 4.56 5.12 1lgqA1 TYR 104 HB2 0.03 0.02 0.12 -0.04 3.06 3.18 1lgqA1 TYR 104 HB3 0.15 0.01 -0.22 -0.04 2.98 2.88 1lgqA1 TYR 104 HD2 0.09 0.09 -0.05 -0.04 7.15 7.24 1lgqA1 TYR 104 HE2 0.07 0.01 -0.05 -0.04 6.85 6.84 1lgqA1 LEU 105 H 0.15 0.58 0.25 -0.55 8.37 8.80 1lgqA1 LEU 105 HA 0.10 0.06 0.51 -0.75 4.35 4.26 1lgqA1 LEU 105 HB2 0.13 0.04 0.14 -0.04 1.64 1.91 1lgqA1 LEU 105 HB3 0.08 -0.01 0.06 -0.04 1.64 1.73 1lgqA1 LEU 105 HG 0.13 0.00 -0.03 -0.04 1.64 1.71 1lgqA1 LEU 105 HD13 0.10 -0.00 -0.02 -0.04 0.93 0.96 1lgqA1 LEU 105 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1lgqA1 VAL 106 H 0.19 0.20 -0.01 -0.55 8.24 8.07 1lgqA1 VAL 106 HA 0.12 0.17 0.74 -0.75 4.13 4.41 1lgqA1 VAL 106 HB 0.12 -0.06 0.16 -0.04 2.12 2.29 1lgqA1 VAL 106 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 1lgqA1 VAL 106 HG23 0.08 0.00 -0.15 -0.04 0.95 0.83 1lgqA1 TYR 107 H 0.17 0.27 0.02 -0.55 8.29 8.21 1lgqA1 TYR 107 HA 0.08 0.12 0.90 -0.75 4.56 4.91 1lgqA1 TYR 107 HB2 -0.03 0.04 -0.13 -0.04 3.06 2.90 1lgqA1 TYR 107 HB3 -0.02 0.03 0.05 -0.04 2.98 3.00 1lgqA1 TYR 107 HD2 -0.30 0.03 -0.09 -0.04 7.15 6.74 1lgqA1 TYR 107 HE2 -0.19 0.01 -0.09 -0.04 6.85 6.54 1lgqA1 ARG 108 H -0.36 0.22 -0.10 -0.55 8.46 7.66 1lgqA1 ARG 108 HA -0.26 0.18 0.80 -0.75 4.34 4.30 1lgqA1 ARG 108 HB2 -0.06 0.11 0.00 -0.04 1.90 1.91 1lgqA1 ARG 108 HB3 -0.06 0.03 -0.03 -0.04 1.80 1.70 1lgqA1 ARG 108 HG2 -0.00 -0.05 -0.47 -0.04 1.67 1.10 1lgqA1 ARG 108 HG3 0.10 0.02 -0.11 -0.04 1.67 1.63 1lgqA1 ARG 108 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1lgqA1 ARG 108 HD3 -0.05 0.05 0.06 -0.04 3.22 3.24 1lgqA1 LYS 109 H -0.43 0.20 0.01 -0.55 8.42 7.65 1lgqA1 LYS 109 HA -0.38 0.03 0.39 -0.75 4.32 3.60 1lgqA1 LYS 109 HB2 -0.04 0.03 0.08 -0.04 1.87 1.90 1lgqA1 LYS 109 HB3 -0.08 0.03 0.07 -0.04 1.79 1.78 1lgqA1 LYS 109 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.25 1lgqA1 LYS 109 HG3 0.04 -0.03 0.04 -0.04 1.46 1.48 1lgqA1 LYS 109 HD2 0.07 0.01 -0.01 -0.04 1.69 1.72 1lgqA1 LYS 109 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1lgqA1 LYS 109 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1lgqA1 LYS 109 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1lgqA1 ASN 110 H -0.08 0.13 0.18 -0.55 8.53 8.21 1lgqA1 ASN 110 HA -0.04 0.01 0.38 -0.75 4.76 4.35 1lgqA1 ASN 110 HB2 -0.03 -0.06 -0.19 -0.04 2.88 2.56 1lgqA1 ASN 110 HB3 -0.04 0.26 0.06 -0.04 2.79 3.03 1lgqA1 ASN 110 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.99 1lgqA1 ASN 110 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 1lgqA1 GLU 111 H -0.13 0.38 -0.99 -0.55 8.60 7.31 1lgqA1 GLU 111 HA -0.11 0.17 0.79 -0.75 4.29 4.38 1lgqA1 GLU 111 HB2 -0.04 -0.01 -0.07 -0.04 2.09 1.94 1lgqA1 GLU 111 HB3 -0.00 -0.09 0.15 -0.04 1.99 2.00 1lgqA1 GLU 111 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.27 1lgqA1 GLU 111 HG3 -0.03 0.08 -0.34 -0.04 2.34 2.00 1lgqA1 PRO 112 HA -0.01 0.04 0.42 -0.51 4.44 4.38 1lgqA1 PRO 112 HB2 0.01 0.07 0.03 -0.04 2.28 2.36 1lgqA1 PRO 112 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 1lgqA1 PRO 112 HG2 -0.05 0.06 -0.10 -0.04 2.03 1.91 1lgqA1 PRO 112 HG3 -0.02 0.05 -0.02 -0.04 2.03 2.00 1lgqA1 PRO 112 HD2 -0.08 0.29 -0.27 -0.04 3.68 3.58 1lgqA1 PRO 112 HD3 -0.06 -0.04 -0.28 -0.04 3.65 3.24 1lgqA1 GLU 113 H -0.19 0.08 -0.60 -0.55 8.60 7.34 1lgqA1 GLU 113 HA -0.08 0.11 0.46 -0.75 4.29 4.03 1lgqA1 GLU 113 HB2 -0.52 0.01 -0.03 -0.04 2.09 1.51 1lgqA1 GLU 113 HB3 -0.16 0.03 0.05 -0.04 1.99 1.86 1lgqA1 GLU 113 HG2 -0.12 0.02 0.00 -0.04 2.34 2.20 1lgqA1 GLU 113 HG3 -0.10 0.01 -0.02 -0.04 2.34 2.19 1lgqA1 HIS 114 H -0.18 0.38 -0.16 -0.55 8.41 7.91 1lgqA1 HIS 114 HA 0.00 0.17 0.66 -0.75 4.63 4.71 1lgqA1 HIS 114 HB2 -0.02 0.05 -0.02 -0.04 3.26 3.23 1lgqA1 HIS 114 HB3 -0.00 -0.03 0.06 -0.04 3.20 3.19 1lgqA1 HIS 114 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 1lgqA1 HIS 114 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 1lgqA1 ASN 115 H 0.05 0.11 -0.43 -0.55 8.53 7.71 1lgqA1 ASN 115 HA 0.15 0.16 0.40 -0.75 4.76 4.71 1lgqA1 ASN 115 HB2 0.12 0.17 0.10 -0.04 2.88 3.23 1lgqA1 ASN 115 HB3 0.29 -0.03 -0.01 -0.04 2.79 3.00 1lgqA1 ASN 115 HD21 0.05 -0.03 -0.04 -0.04 7.03 6.97 1lgqA1 ASN 115 HD22 0.24 0.05 0.04 -0.04 7.74 8.04 1lgqA1 VAL 116 H 0.16 0.37 0.21 -0.55 8.24 8.43 1lgqA1 VAL 116 HA -0.00 0.19 0.79 -0.75 4.13 4.36 1lgqA1 VAL 116 HB 0.11 -0.19 0.24 -0.04 2.12 2.24 1lgqA1 VAL 116 HG13 0.15 0.00 -0.03 -0.04 0.97 1.04 1lgqA1 VAL 116 HG23 0.07 0.06 -0.13 -0.04 0.95 0.91 1lgqA1 ALA 117 H -0.15 0.25 0.03 -0.55 8.40 7.99 1lgqA1 ALA 117 HA -0.20 0.39 1.21 -0.75 4.34 4.99 1lgqA1 ALA 117 HB3 -0.48 -0.01 -0.07 -0.04 1.41 0.81 1lgqA1 TYR 118 H -0.03 0.69 0.32 -0.55 8.29 8.72 1lgqA1 TYR 118 HA -0.05 0.15 0.97 -0.75 4.56 4.88 1lgqA1 TYR 118 HB2 -0.02 -0.02 0.12 -0.04 3.06 3.09 1lgqA1 TYR 118 HB3 0.01 0.06 -0.06 -0.04 2.98 2.94 1lgqA1 TYR 118 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 1lgqA1 TYR 118 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1lgqA1 LEU 119 H 0.02 0.16 0.15 -0.55 8.37 8.16 1lgqA1 LEU 119 HA 0.03 0.17 0.70 -0.75 4.35 4.50 1lgqA1 LEU 119 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.64 1lgqA1 LEU 119 HB3 0.01 -0.03 0.14 -0.04 1.64 1.71 1lgqA1 LEU 119 HG -0.01 -0.02 -0.39 -0.04 1.64 1.18 1lgqA1 LEU 119 HD13 0.01 0.03 -0.06 -0.04 0.93 0.86 1lgqA1 LEU 119 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1lgqA1 TYR 120 H 0.14 0.78 0.34 -0.55 8.29 9.00 1lgqA1 TYR 120 HA 0.02 0.16 0.90 -0.75 4.56 4.89 1lgqA1 TYR 120 HB2 0.01 0.01 -0.03 -0.04 3.06 3.02 1lgqA1 TYR 120 HB3 0.01 0.07 0.11 -0.04 2.98 3.14 1lgqA1 TYR 120 HD2 0.00 0.12 -0.23 -0.04 7.15 7.01 1lgqA1 TYR 120 HE2 0.00 -0.01 -0.29 -0.04 6.85 6.51 1lgqA1 GLU 121 H -0.57 0.30 0.15 -0.55 8.60 7.94 1lgqA1 GLU 121 HA -0.52 -0.01 0.85 -0.75 4.29 3.86 1lgqA1 GLU 121 HB2 -0.18 0.01 -0.00 -0.04 2.09 1.88 1lgqA1 GLU 121 HB3 -0.18 0.10 -0.00 -0.04 1.99 1.87 1lgqA1 GLU 121 HG2 -0.13 -0.01 -0.02 -0.04 2.34 2.14 1lgqA1 GLU 121 HG3 -0.12 -0.04 -0.60 -0.04 2.34 1.55 1lgqA1 SER 122 H -0.31 0.10 0.16 -0.55 8.46 7.86 1lgqA1 SER 122 HA -0.11 0.15 0.73 -0.75 4.49 4.51 1lgqA1 SER 122 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 1lgqA1 SER 122 HB3 0.06 0.04 0.06 -0.04 3.93 4.05 1lgqA1 LEU 123 H -0.01 0.08 0.20 -0.55 8.37 8.09 1lgqA1 LEU 123 HA -0.03 0.21 0.77 -0.75 4.35 4.54 1lgqA1 LEU 123 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.65 1lgqA1 LEU 123 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 1lgqA1 LEU 123 HG -0.03 0.01 -0.13 -0.04 1.64 1.44 1lgqA1 LEU 123 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 1lgqA1 LEU 123 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 1lgqA1 SER 124 H 0.01 -0.02 0.04 -0.55 8.46 7.94 1lgqA1 SER 124 HA 0.00 0.27 0.63 -0.75 4.49 4.64 1lgqA1 SER 124 HB2 0.01 0.04 -0.01 -0.04 3.95 3.95 1lgqA1 SER 124 HB3 0.02 -0.02 0.09 -0.04 3.93 3.97