============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 14 0.840 2.666 -3.057 -19.366 -99.200 -91.000 TYR 22 0.840 -6.187 3.632 -1.846 -99.200 -91.000 TYR 23 0.840 -10.735 -2.267 -5.842 -99.200 -91.000 PHE 41 1.000 1.269 -6.597 1.168 -99.200 -91.000 HIS 49 0.900 11.193 -5.763 1.493 -99.200 -91.000 HIS 53 0.900 15.562 -4.105 -5.846 -99.200 -91.000 PHE 63 1.000 6.805 -3.063 2.142 -99.200 -91.000 TYR 82 0.840 -10.848 3.263 -2.447 -99.200 -91.000 HIS 84 0.900 -20.298 6.905 0.302 -99.200 -91.000 TRP 85 1.040 -12.806 9.162 -1.774 -99.200 -91.000 TRP6 85 1.020 -11.362 8.259 -3.406 -99.200 -91.000 PHE 94 1.000 -10.222 5.824 1.921 -99.200 -91.000 TRP 97 1.040 -14.642 11.041 2.666 -99.200 -91.000 TRP6 97 1.020 -15.543 8.900 3.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctqA16 GLY 1 HA2 0.00 -0.07 0.21 -0.51 4.01 3.65 2ctqA16 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2ctqA16 SER 2 H 0.00 0.21 0.16 -0.55 8.46 8.29 2ctqA16 SER 2 HA 0.00 0.07 0.43 -0.75 4.49 4.24 2ctqA16 SER 2 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 2ctqA16 SER 2 HB3 0.00 0.23 0.01 -0.04 3.93 4.14 2ctqA16 SER 3 H 0.00 0.25 0.18 -0.55 8.46 8.35 2ctqA16 SER 3 HA 0.00 0.12 0.91 -0.75 4.49 4.77 2ctqA16 SER 3 HB2 0.00 -0.03 -0.01 -0.04 3.95 3.87 2ctqA16 SER 3 HB3 0.00 0.01 -0.12 -0.04 3.93 3.78 2ctqA16 GLY 4 H 0.00 0.08 0.07 -0.55 8.43 8.04 2ctqA16 GLY 4 HA2 0.00 0.14 0.53 -0.51 4.01 4.17 2ctqA16 GLY 4 HA3 0.00 -0.04 0.42 -0.51 4.01 3.88 2ctqA16 SER 5 H 0.00 0.21 0.17 -0.55 8.46 8.30 2ctqA16 SER 5 HA 0.00 0.04 0.42 -0.75 4.49 4.19 2ctqA16 SER 5 HB2 0.00 0.22 -0.09 -0.04 3.95 4.05 2ctqA16 SER 5 HB3 0.00 -0.03 -0.12 -0.04 3.93 3.74 2ctqA16 SER 6 H 0.00 0.12 0.13 -0.55 8.46 8.17 2ctqA16 SER 6 HA 0.00 0.05 0.59 -0.75 4.49 4.38 2ctqA16 SER 6 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2ctqA16 SER 6 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 2ctqA16 GLY 7 H 0.00 0.06 0.12 -0.55 8.43 8.06 2ctqA16 GLY 7 HA2 -0.00 0.15 0.53 -0.51 4.01 4.18 2ctqA16 GLY 7 HA3 -0.00 -0.08 0.44 -0.51 4.01 3.86 2ctqA16 MET 8 H -0.00 0.05 0.15 -0.55 8.47 8.12 2ctqA16 MET 8 HA -0.00 0.17 0.59 -0.75 4.52 4.53 2ctqA16 MET 8 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.21 2ctqA16 MET 8 HB3 -0.00 -0.02 -0.01 -0.04 2.03 1.96 2ctqA16 MET 8 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 2ctqA16 MET 8 HG3 -0.01 -0.04 0.11 -0.04 2.56 2.58 2ctqA16 MET 8 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 2ctqA16 ASP 9 H -0.00 0.30 0.18 -0.55 8.40 8.32 2ctqA16 ASP 9 HA 0.00 0.05 0.51 -0.75 4.63 4.44 2ctqA16 ASP 9 HB2 0.00 0.15 -0.26 -0.04 2.71 2.55 2ctqA16 ASP 9 HB3 0.00 0.04 -0.12 -0.04 2.70 2.59 2ctqA16 ALA 10 H 0.00 0.16 0.12 -0.55 8.40 8.14 2ctqA16 ALA 10 HA 0.01 0.04 0.29 -0.75 4.34 3.93 2ctqA16 ALA 10 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 2ctqA16 ILE 11 H -0.00 -0.00 -0.27 -0.55 8.25 7.42 2ctqA16 ILE 11 HA -0.03 0.13 0.53 -0.75 4.18 4.05 2ctqA16 ILE 11 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 2ctqA16 ILE 11 HG12 -0.01 0.06 -0.08 -0.04 1.49 1.41 2ctqA16 ILE 11 HG13 -0.01 -0.09 -0.30 -0.04 1.21 0.77 2ctqA16 ILE 11 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.73 2ctqA16 ILE 11 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.72 2ctqA16 LEU 12 H -0.08 0.30 0.20 -0.55 8.37 8.25 2ctqA16 LEU 12 HA -0.05 0.11 0.76 -0.75 4.35 4.41 2ctqA16 LEU 12 HB2 -0.11 0.08 0.03 -0.04 1.64 1.60 2ctqA16 LEU 12 HB3 -0.23 -0.08 -0.04 -0.04 1.64 1.26 2ctqA16 LEU 12 HG 0.02 0.05 -0.53 -0.04 1.64 1.15 2ctqA16 LEU 12 HD13 0.16 0.00 -0.08 -0.04 0.93 0.97 2ctqA16 LEU 12 HD23 0.12 -0.01 0.01 -0.04 0.89 0.97 2ctqA16 ASN 13 H -0.08 0.21 -0.01 -0.55 8.53 8.11 2ctqA16 ASN 13 HA -0.21 0.21 0.94 -0.75 4.76 4.95 2ctqA16 ASN 13 HB2 -0.05 0.04 0.15 -0.04 2.88 2.98 2ctqA16 ASN 13 HB3 -0.07 0.05 -0.02 -0.04 2.79 2.71 2ctqA16 ASN 13 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 2ctqA16 ASN 13 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 2ctqA16 TYR 14 H -0.70 0.23 -0.15 -0.55 8.29 7.12 2ctqA16 TYR 14 HA 0.01 0.20 0.73 -0.75 4.56 4.75 2ctqA16 TYR 14 HB2 0.01 0.03 0.16 -0.04 3.06 3.22 2ctqA16 TYR 14 HB3 0.01 0.00 0.02 -0.04 2.98 2.97 2ctqA16 TYR 14 HD2 0.01 0.00 -0.31 -0.04 7.15 6.81 2ctqA16 TYR 14 HE2 0.01 0.02 -0.06 -0.04 6.85 6.77 2ctqA16 ARG 15 H -0.08 0.05 -0.33 -0.55 8.46 7.54 2ctqA16 ARG 15 HA 0.16 0.14 0.57 -0.75 4.34 4.46 2ctqA16 ARG 15 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 2ctqA16 ARG 15 HB3 -0.01 0.03 0.20 -0.04 1.80 1.98 2ctqA16 ARG 15 HG2 0.09 0.02 -0.03 -0.04 1.67 1.71 2ctqA16 ARG 15 HG3 0.04 -0.00 0.01 -0.04 1.67 1.67 2ctqA16 ARG 15 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.15 2ctqA16 ARG 15 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 2ctqA16 SER 16 H 0.09 0.39 -0.03 -0.55 8.46 8.36 2ctqA16 SER 16 HA 0.03 0.21 0.90 -0.75 4.49 4.87 2ctqA16 SER 16 HB2 0.04 0.02 -0.12 -0.04 3.95 3.85 2ctqA16 SER 16 HB3 0.04 -0.10 0.12 -0.04 3.93 3.95 2ctqA16 GLU 17 H 0.04 0.16 0.18 -0.55 8.60 8.44 2ctqA16 GLU 17 HA 0.03 0.22 0.84 -0.75 4.29 4.62 2ctqA16 GLU 17 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.02 2ctqA16 GLU 17 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 2ctqA16 GLU 17 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 2ctqA16 GLU 17 HG3 0.02 0.08 -0.30 -0.04 2.34 2.09 2ctqA16 ASP 18 H 0.03 0.18 0.14 -0.55 8.40 8.20 2ctqA16 ASP 18 HA 0.03 0.17 0.94 -0.75 4.63 5.01 2ctqA16 ASP 18 HB2 0.03 0.02 -0.00 -0.04 2.71 2.71 2ctqA16 ASP 18 HB3 0.03 -0.00 0.12 -0.04 2.70 2.80 2ctqA16 THR 19 H 0.03 0.26 0.18 -0.55 8.28 8.19 2ctqA16 THR 19 HA 0.05 0.19 0.91 -0.75 4.39 4.78 2ctqA16 THR 19 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 2ctqA16 THR 19 HG23 0.06 -0.04 -0.09 -0.04 1.22 1.11 2ctqA16 GLU 20 H 0.07 0.23 0.07 -0.55 8.60 8.43 2ctqA16 GLU 20 HA 0.05 0.20 0.97 -0.75 4.29 4.75 2ctqA16 GLU 20 HB2 0.08 -0.03 0.05 -0.04 2.09 2.15 2ctqA16 GLU 20 HB3 0.05 0.06 -0.02 -0.04 1.99 2.04 2ctqA16 GLU 20 HG2 0.06 0.04 0.01 -0.04 2.34 2.40 2ctqA16 GLU 20 HG3 0.10 -0.01 0.20 -0.04 2.34 2.60 2ctqA16 ASP 21 H 0.08 0.31 0.08 -0.55 8.40 8.32 2ctqA16 ASP 21 HA 0.30 0.22 0.92 -0.75 4.63 5.31 2ctqA16 ASP 21 HB2 0.15 0.05 -0.02 -0.04 2.71 2.85 2ctqA16 ASP 21 HB3 0.26 -0.13 -0.00 -0.04 2.70 2.79 2ctqA16 TYR 22 H 0.49 0.23 0.16 -0.55 8.29 8.62 2ctqA16 TYR 22 HA -0.12 0.12 0.43 -0.75 4.56 4.24 2ctqA16 TYR 22 HB2 -0.50 -0.01 0.15 -0.04 3.06 2.66 2ctqA16 TYR 22 HB3 -0.52 0.07 -0.01 -0.04 2.98 2.49 2ctqA16 TYR 22 HD2 -0.25 -0.02 0.04 -0.04 7.15 6.87 2ctqA16 TYR 22 HE2 -0.12 0.01 -0.02 -0.04 6.85 6.67 2ctqA16 TYR 23 H 0.21 0.10 -0.12 -0.55 8.29 7.93 2ctqA16 TYR 23 HA 0.04 0.07 0.27 -0.75 4.56 4.19 2ctqA16 TYR 23 HB2 0.09 -0.07 0.03 -0.04 3.06 3.07 2ctqA16 TYR 23 HB3 0.05 0.31 0.03 -0.04 2.98 3.33 2ctqA16 TYR 23 HD2 0.11 0.02 -0.20 -0.04 7.15 7.05 2ctqA16 TYR 23 HE2 0.12 0.05 -0.17 -0.04 6.85 6.80 2ctqA16 THR 24 H 0.15 0.05 -0.65 -0.55 8.28 7.28 2ctqA16 THR 24 HA 0.07 0.11 0.47 -0.75 4.39 4.28 2ctqA16 THR 24 HB 0.05 0.12 0.17 -0.04 4.32 4.62 2ctqA16 THR 24 HG23 0.01 0.03 -0.03 -0.04 1.22 1.20 2ctqA16 LEU 25 H 0.00 0.32 -0.04 -0.55 8.37 8.11 2ctqA16 LEU 25 HA -0.02 0.05 0.35 -0.75 4.35 3.98 2ctqA16 LEU 25 HB2 -0.08 0.03 0.12 -0.04 1.64 1.67 2ctqA16 LEU 25 HB3 -0.07 0.01 -0.05 -0.04 1.64 1.49 2ctqA16 LEU 25 HG -0.13 0.05 0.19 -0.04 1.64 1.71 2ctqA16 LEU 25 HD13 -0.38 -0.05 0.02 -0.04 0.93 0.48 2ctqA16 LEU 25 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2ctqA16 LEU 26 H 0.01 0.22 -0.32 -0.55 8.37 7.73 2ctqA16 LEU 26 HA 0.06 0.21 0.63 -0.75 4.35 4.50 2ctqA16 LEU 26 HB2 0.04 -0.06 -0.08 -0.04 1.64 1.50 2ctqA16 LEU 26 HB3 0.07 0.02 0.04 -0.04 1.64 1.74 2ctqA16 LEU 26 HG -0.02 -0.03 -0.10 -0.04 1.64 1.45 2ctqA16 LEU 26 HD13 -0.05 -0.04 -0.31 -0.04 0.93 0.49 2ctqA16 LEU 26 HD23 0.15 0.05 -0.11 -0.04 0.89 0.94 2ctqA16 GLY 27 H 0.04 0.28 -0.71 -0.55 8.43 7.50 2ctqA16 GLY 27 HA2 0.05 -0.02 0.39 -0.51 4.01 3.92 2ctqA16 GLY 27 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 2ctqA16 CYS 28 H 0.12 0.37 -0.19 -0.55 8.50 8.26 2ctqA16 CYS 28 HA 0.07 0.18 0.88 -0.75 4.58 4.97 2ctqA16 CYS 28 HB2 0.09 -0.11 0.07 -0.04 2.97 2.98 2ctqA16 CYS 28 HB3 0.08 0.17 -0.17 -0.04 2.97 3.02 2ctqA16 ASP 29 H 0.09 0.19 0.17 -0.55 8.40 8.31 2ctqA16 ASP 29 HA -0.17 0.18 0.71 -0.75 4.63 4.60 2ctqA16 ASP 29 HB2 -0.02 -0.04 -0.00 -0.04 2.71 2.61 2ctqA16 ASP 29 HB3 -0.12 -0.06 0.11 -0.04 2.70 2.59 2ctqA16 GLU 30 H -0.25 0.18 0.13 -0.55 8.60 8.11 2ctqA16 GLU 30 HA 0.14 0.11 0.32 -0.75 4.29 4.12 2ctqA16 GLU 30 HB2 0.03 0.07 0.04 -0.04 2.09 2.19 2ctqA16 GLU 30 HB3 -0.03 0.01 0.12 -0.04 1.99 2.05 2ctqA16 GLU 30 HG2 -0.08 -0.17 0.09 -0.04 2.34 2.13 2ctqA16 GLU 30 HG3 -0.02 0.07 -0.14 -0.04 2.34 2.21 2ctqA16 LEU 31 H -0.02 -0.04 -0.42 -0.55 8.37 7.34 2ctqA16 LEU 31 HA 0.01 0.08 0.36 -0.75 4.35 4.04 2ctqA16 LEU 31 HB2 -0.00 -0.06 0.00 -0.04 1.64 1.54 2ctqA16 LEU 31 HB3 0.01 0.02 -0.02 -0.04 1.64 1.60 2ctqA16 LEU 31 HG -0.02 -0.06 -0.00 -0.04 1.64 1.52 2ctqA16 LEU 31 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2ctqA16 LEU 31 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 2ctqA16 SER 32 H 0.04 0.24 -0.24 -0.55 8.46 7.96 2ctqA16 SER 32 HA 0.03 -0.02 0.50 -0.75 4.49 4.25 2ctqA16 SER 32 HB2 0.07 0.08 0.18 -0.04 3.95 4.25 2ctqA16 SER 32 HB3 0.05 -0.03 0.02 -0.04 3.93 3.92 2ctqA16 SER 33 H 0.03 0.04 0.24 -0.55 8.46 8.23 2ctqA16 SER 33 HA 0.03 0.31 0.71 -0.75 4.49 4.78 2ctqA16 SER 33 HB2 0.02 -0.09 0.19 -0.04 3.95 4.02 2ctqA16 SER 33 HB3 0.02 -0.06 0.17 -0.04 3.93 4.01 2ctqA16 VAL 34 H 0.01 0.26 0.17 -0.55 8.24 8.14 2ctqA16 VAL 34 HA -0.00 0.09 0.32 -0.75 4.13 3.79 2ctqA16 VAL 34 HB -0.01 0.16 0.18 -0.04 2.12 2.41 2ctqA16 VAL 34 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 2ctqA16 VAL 34 HG23 -0.02 0.01 0.05 -0.04 0.95 0.94 2ctqA16 GLU 35 H 0.01 0.02 -0.43 -0.55 8.60 7.66 2ctqA16 GLU 35 HA 0.02 0.13 0.44 -0.75 4.29 4.12 2ctqA16 GLU 35 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 2ctqA16 GLU 35 HB3 0.02 0.07 -0.00 -0.04 1.99 2.03 2ctqA16 GLU 35 HG2 0.01 -0.07 0.03 -0.04 2.34 2.28 2ctqA16 GLU 35 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 2ctqA16 GLN 36 H 0.02 0.09 -0.08 -0.55 8.47 7.96 2ctqA16 GLN 36 HA 0.03 0.09 0.49 -0.75 4.36 4.22 2ctqA16 GLN 36 HB2 0.03 -0.02 0.21 -0.04 2.15 2.33 2ctqA16 GLN 36 HB3 0.03 0.06 0.03 -0.04 2.02 2.10 2ctqA16 GLN 36 HG2 0.02 0.05 0.06 -0.04 2.40 2.49 2ctqA16 GLN 36 HG3 0.02 -0.07 0.09 -0.04 2.39 2.40 2ctqA16 GLN 36 HE21 0.02 -0.20 0.18 -0.04 6.97 6.93 2ctqA16 GLN 36 HE22 0.02 0.11 0.06 -0.04 7.69 7.84 2ctqA16 ILE 37 H 0.03 0.60 -0.09 -0.55 8.25 8.24 2ctqA16 ILE 37 HA 0.05 0.07 0.29 -0.75 4.18 3.84 2ctqA16 ILE 37 HB 0.00 0.05 -0.01 -0.04 1.89 1.89 2ctqA16 ILE 37 HG12 0.06 -0.05 -0.12 -0.04 1.49 1.34 2ctqA16 ILE 37 HG13 0.04 0.02 -0.19 -0.04 1.21 1.04 2ctqA16 ILE 37 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 2ctqA16 ILE 37 HD13 0.03 -0.02 -0.37 -0.04 0.88 0.48 2ctqA16 LEU 38 H 0.03 0.38 -0.46 -0.55 8.37 7.77 2ctqA16 LEU 38 HA 0.10 0.00 0.36 -0.75 4.35 4.06 2ctqA16 LEU 38 HB2 0.05 0.21 0.17 -0.04 1.64 2.03 2ctqA16 LEU 38 HB3 0.09 -0.05 0.01 -0.04 1.64 1.64 2ctqA16 LEU 38 HG -0.01 0.18 0.13 -0.04 1.64 1.89 2ctqA16 LEU 38 HD13 0.01 -0.04 0.00 -0.04 0.93 0.87 2ctqA16 LEU 38 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2ctqA16 ALA 39 H 0.07 0.35 -0.24 -0.55 8.40 8.03 2ctqA16 ALA 39 HA 0.06 -0.00 0.42 -0.75 4.34 4.07 2ctqA16 ALA 39 HB3 0.04 0.03 0.17 -0.04 1.41 1.60 2ctqA16 GLU 40 H 0.07 0.39 -0.00 -0.55 8.60 8.51 2ctqA16 GLU 40 HA 0.04 -0.03 0.37 -0.75 4.29 3.91 2ctqA16 GLU 40 HB2 0.07 0.09 0.12 -0.04 2.09 2.33 2ctqA16 GLU 40 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 2ctqA16 GLU 40 HG2 0.03 -0.04 0.04 -0.04 2.34 2.34 2ctqA16 GLU 40 HG3 0.04 -0.08 0.07 -0.04 2.34 2.34 2ctqA16 PHE 41 H 0.20 0.44 -0.45 -0.55 8.34 7.98 2ctqA16 PHE 41 HA 0.02 0.03 0.41 -0.75 4.62 4.32 2ctqA16 PHE 41 HB2 -0.01 -0.04 0.04 -0.04 3.15 3.10 2ctqA16 PHE 41 HB3 0.01 0.13 0.19 -0.04 3.06 3.34 2ctqA16 PHE 41 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.20 2ctqA16 PHE 41 HE2 -0.06 -0.06 -0.27 -0.04 7.38 6.95 2ctqA16 PHE 41 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 2ctqA16 LYS 42 H 0.16 0.75 0.08 -0.55 8.42 8.86 2ctqA16 LYS 42 HA -0.30 -0.02 0.37 -0.75 4.32 3.62 2ctqA16 LYS 42 HB2 0.03 0.11 0.24 -0.04 1.87 2.21 2ctqA16 LYS 42 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 2ctqA16 LYS 42 HG2 0.11 -0.06 0.04 -0.04 1.46 1.50 2ctqA16 LYS 42 HG3 0.28 0.07 0.12 -0.04 1.46 1.88 2ctqA16 LYS 42 HD2 0.12 -0.07 -0.13 -0.04 1.69 1.57 2ctqA16 LYS 42 HD3 0.08 -0.01 -0.07 -0.04 1.68 1.64 2ctqA16 LYS 42 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.98 2ctqA16 LYS 42 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 2ctqA16 VAL 43 H -0.02 0.58 -0.08 -0.55 8.24 8.17 2ctqA16 VAL 43 HA -0.04 0.00 0.47 -0.75 4.13 3.81 2ctqA16 VAL 43 HB -0.01 -0.03 0.00 -0.04 2.12 2.04 2ctqA16 VAL 43 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.93 2ctqA16 VAL 43 HG23 0.01 0.05 0.07 -0.04 0.95 1.04 2ctqA16 ARG 44 H -0.03 0.67 0.00 -0.55 8.46 8.56 2ctqA16 ARG 44 HA -0.01 -0.05 0.36 -0.75 4.34 3.89 2ctqA16 ARG 44 HB2 -0.01 0.09 0.27 -0.04 1.90 2.21 2ctqA16 ARG 44 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 2ctqA16 ARG 44 HG2 0.00 -0.09 0.06 -0.04 1.67 1.61 2ctqA16 ARG 44 HG3 0.01 -0.02 0.16 -0.04 1.67 1.78 2ctqA16 ARG 44 HD2 0.06 -0.10 -0.26 -0.04 3.22 2.87 2ctqA16 ARG 44 HD3 0.04 0.16 0.09 -0.04 3.22 3.47 2ctqA16 ALA 45 H -0.17 0.72 -0.26 -0.55 8.40 8.14 2ctqA16 ALA 45 HA 0.11 0.07 0.36 -0.75 4.34 4.13 2ctqA16 ALA 45 HB3 -0.03 0.02 0.04 -0.04 1.41 1.39 2ctqA16 LEU 46 H -0.07 0.35 -0.33 -0.55 8.37 7.77 2ctqA16 LEU 46 HA -0.10 -0.03 0.50 -0.75 4.35 3.96 2ctqA16 LEU 46 HB2 -0.06 0.09 0.38 -0.04 1.64 2.01 2ctqA16 LEU 46 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.50 2ctqA16 LEU 46 HG -0.12 0.14 0.08 -0.04 1.64 1.71 2ctqA16 LEU 46 HD13 -0.06 -0.05 -0.12 -0.04 0.93 0.66 2ctqA16 LEU 46 HD23 -0.19 -0.03 0.02 -0.04 0.89 0.64 2ctqA16 GLU 47 H -0.01 0.68 0.12 -0.55 8.60 8.84 2ctqA16 GLU 47 HA 0.04 -0.01 0.38 -0.75 4.29 3.95 2ctqA16 GLU 47 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 2ctqA16 GLU 47 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 2ctqA16 GLU 47 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 2ctqA16 GLU 47 HG3 -0.00 0.23 0.02 -0.04 2.34 2.55 2ctqA16 CYS 48 H 0.02 0.18 -1.01 -0.55 8.50 7.15 2ctqA16 CYS 48 HA -0.03 0.14 0.82 -0.75 4.58 4.75 2ctqA16 CYS 48 HB2 0.02 0.28 0.10 -0.04 2.97 3.32 2ctqA16 CYS 48 HB3 -0.01 -0.13 0.15 -0.04 2.97 2.95 2ctqA16 HIS 49 H 0.13 0.38 -0.23 -0.55 8.41 8.15 2ctqA16 HIS 49 HA -0.24 0.14 0.67 -0.75 4.63 4.44 2ctqA16 HIS 49 HB2 -0.13 0.27 0.34 -0.04 3.26 3.70 2ctqA16 HIS 49 HB3 -0.09 -0.26 0.09 -0.04 3.20 2.90 2ctqA16 HIS 49 HD2 -0.62 0.13 -0.05 -0.04 6.97 6.38 2ctqA16 HIS 49 HE1 -0.19 -0.01 0.02 -0.04 7.75 7.53 2ctqA16 PRO 50 HA -0.04 0.18 0.39 -0.51 4.44 4.45 2ctqA16 PRO 50 HB2 -0.12 0.03 -0.04 -0.04 2.28 2.10 2ctqA16 PRO 50 HB3 -0.10 -0.05 0.07 -0.04 2.02 1.90 2ctqA16 PRO 50 HG2 -0.55 -0.03 0.10 -0.04 2.03 1.52 2ctqA16 PRO 50 HG3 -0.32 0.04 0.09 -0.04 2.03 1.80 2ctqA16 PRO 50 HD2 -1.91 0.09 0.25 -0.04 3.68 2.07 2ctqA16 PRO 50 HD3 -0.53 0.26 0.20 -0.04 3.65 3.54 2ctqA16 ASP 51 H -0.26 0.13 -0.10 -0.55 8.40 7.62 2ctqA16 ASP 51 HA -0.01 0.05 0.30 -0.75 4.63 4.21 2ctqA16 ASP 51 HB2 0.07 -0.01 0.07 -0.04 2.71 2.79 2ctqA16 ASP 51 HB3 0.35 -0.02 0.05 -0.04 2.70 3.03 2ctqA16 LYS 52 H 0.10 0.04 -0.38 -0.55 8.42 7.62 2ctqA16 LYS 52 HA -0.11 0.01 0.37 -0.75 4.32 3.84 2ctqA16 LYS 52 HB2 -0.04 0.17 0.04 -0.04 1.87 1.99 2ctqA16 LYS 52 HB3 -0.31 -0.01 0.01 -0.04 1.79 1.43 2ctqA16 LYS 52 HG2 0.00 -0.15 0.02 -0.04 1.46 1.28 2ctqA16 LYS 52 HG3 -0.00 0.14 0.05 -0.04 1.46 1.62 2ctqA16 LYS 52 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.55 2ctqA16 LYS 52 HD3 -0.11 0.02 0.01 -0.04 1.68 1.56 2ctqA16 LYS 52 HE2 -0.08 0.04 -0.04 -0.04 2.99 2.88 2ctqA16 LYS 52 HE3 -0.08 -0.05 -0.06 -0.04 2.99 2.76 2ctqA16 HIS 53 H 0.09 0.22 -0.37 -0.55 8.41 7.82 2ctqA16 HIS 53 HA -0.01 0.17 0.90 -0.75 4.63 4.94 2ctqA16 HIS 53 HB2 -0.02 -0.05 0.19 -0.04 3.26 3.34 2ctqA16 HIS 53 HB3 -0.01 -0.03 0.07 -0.04 3.20 3.19 2ctqA16 HIS 53 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 2ctqA16 HIS 53 HE1 -0.01 0.10 0.01 -0.04 7.75 7.80 2ctqA16 PRO 54 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2ctqA16 PRO 54 HB2 -0.00 -0.07 0.03 -0.04 2.28 2.20 2ctqA16 PRO 54 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2ctqA16 PRO 54 HG2 -0.00 -0.04 -0.00 -0.04 2.03 1.95 2ctqA16 PRO 54 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2ctqA16 PRO 54 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 2ctqA16 PRO 54 HD3 -0.04 0.38 -0.35 -0.04 3.65 3.61 2ctqA16 GLU 55 H 0.00 0.11 0.14 -0.55 8.60 8.31 2ctqA16 GLU 55 HA 0.00 -0.03 0.32 -0.75 4.29 3.84 2ctqA16 GLU 55 HB2 0.01 0.20 -0.34 -0.04 2.09 1.91 2ctqA16 GLU 55 HB3 0.01 -0.02 0.24 -0.04 1.99 2.18 2ctqA16 GLU 55 HG2 0.00 0.01 0.00 -0.04 2.34 2.32 2ctqA16 GLU 55 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2ctqA16 ASN 56 H 0.01 0.10 -0.39 -0.55 8.53 7.70 2ctqA16 ASN 56 HA 0.01 0.15 0.80 -0.75 4.76 4.96 2ctqA16 ASN 56 HB2 0.03 0.17 -0.25 -0.04 2.88 2.78 2ctqA16 ASN 56 HB3 0.02 0.19 0.10 -0.04 2.79 3.06 2ctqA16 ASN 56 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2ctqA16 ASN 56 HD22 0.00 0.14 0.10 -0.04 7.74 7.93 2ctqA16 PRO 57 HA -0.00 0.09 0.47 -0.51 4.44 4.49 2ctqA16 PRO 57 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 2ctqA16 PRO 57 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2ctqA16 PRO 57 HG2 -0.00 -0.02 0.12 -0.04 2.03 2.09 2ctqA16 PRO 57 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 2ctqA16 PRO 57 HD2 0.00 0.17 0.22 -0.04 3.68 4.03 2ctqA16 PRO 57 HD3 0.00 0.18 -0.00 -0.04 3.65 3.79 2ctqA16 LYS 58 H -0.01 0.20 -0.04 -0.55 8.42 8.03 2ctqA16 LYS 58 HA -0.01 0.04 0.32 -0.75 4.32 3.92 2ctqA16 LYS 58 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 2ctqA16 LYS 58 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 2ctqA16 LYS 58 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.46 2ctqA16 LYS 58 HG3 -0.01 0.01 0.07 -0.04 1.46 1.50 2ctqA16 LYS 58 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 2ctqA16 LYS 58 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 2ctqA16 LYS 58 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2ctqA16 LYS 58 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2ctqA16 ALA 59 H -0.02 0.15 -0.59 -0.55 8.40 7.39 2ctqA16 ALA 59 HA -0.03 0.09 0.38 -0.75 4.34 4.03 2ctqA16 ALA 59 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.34 2ctqA16 VAL 60 H -0.01 0.26 0.03 -0.55 8.24 7.98 2ctqA16 VAL 60 HA 0.05 0.01 0.42 -0.75 4.13 3.85 2ctqA16 VAL 60 HB 0.01 0.10 0.15 -0.04 2.12 2.34 2ctqA16 VAL 60 HG13 0.04 -0.02 -0.00 -0.04 0.97 0.94 2ctqA16 VAL 60 HG23 -0.01 0.02 0.13 -0.04 0.95 1.04 2ctqA16 GLU 61 H 0.01 0.46 -0.45 -0.55 8.60 8.08 2ctqA16 GLU 61 HA 0.00 -0.01 0.45 -0.75 4.29 3.98 2ctqA16 GLU 61 HB2 -0.00 0.23 0.13 -0.04 2.09 2.41 2ctqA16 GLU 61 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 2ctqA16 GLU 61 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.25 2ctqA16 GLU 61 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2ctqA16 THR 62 H 0.02 0.52 -0.01 -0.55 8.28 8.27 2ctqA16 THR 62 HA -0.00 -0.03 0.49 -0.75 4.39 4.10 2ctqA16 THR 62 HB 0.02 0.23 0.20 -0.04 4.32 4.72 2ctqA16 THR 62 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 2ctqA16 PHE 63 H 0.13 0.40 -0.30 -0.55 8.34 8.02 2ctqA16 PHE 63 HA -0.02 0.12 0.70 -0.75 4.62 4.66 2ctqA16 PHE 63 HB2 -0.09 0.20 0.12 -0.04 3.15 3.34 2ctqA16 PHE 63 HB3 -0.08 0.04 0.16 -0.04 3.06 3.14 2ctqA16 PHE 63 HD2 -0.06 0.03 0.03 -0.04 7.28 7.24 2ctqA16 PHE 63 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.29 2ctqA16 PHE 63 HZ 0.13 -0.02 -0.01 -0.04 7.32 7.38 2ctqA16 GLN 64 H 0.03 0.58 0.03 -0.55 8.47 8.58 2ctqA16 GLN 64 HA -0.19 0.04 0.49 -0.75 4.36 3.94 2ctqA16 GLN 64 HB2 -0.02 0.09 0.21 -0.04 2.15 2.38 2ctqA16 GLN 64 HB3 -0.05 -0.07 0.05 -0.04 2.02 1.91 2ctqA16 GLN 64 HG2 0.05 0.07 0.11 -0.04 2.40 2.59 2ctqA16 GLN 64 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.28 2ctqA16 GLN 64 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2ctqA16 GLN 64 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2ctqA16 LYS 65 H -0.06 0.44 -0.25 -0.55 8.42 7.99 2ctqA16 LYS 65 HA -0.14 0.03 0.57 -0.75 4.32 4.03 2ctqA16 LYS 65 HB2 -0.15 -0.10 0.08 -0.04 1.87 1.65 2ctqA16 LYS 65 HB3 -0.08 0.17 0.13 -0.04 1.79 1.97 2ctqA16 LYS 65 HG2 -0.05 0.19 0.02 -0.04 1.46 1.58 2ctqA16 LYS 65 HG3 -0.09 -0.11 -0.24 -0.04 1.46 0.98 2ctqA16 LYS 65 HD2 -0.06 -0.10 -0.01 -0.04 1.69 1.48 2ctqA16 LYS 65 HD3 -0.04 0.07 0.00 -0.04 1.68 1.67 2ctqA16 LYS 65 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 2ctqA16 LYS 65 HE3 -0.02 0.21 0.13 -0.04 2.99 3.27 2ctqA16 LEU 66 H -0.06 0.28 -0.38 -0.55 8.37 7.66 2ctqA16 LEU 66 HA 0.02 0.01 0.37 -0.75 4.35 4.00 2ctqA16 LEU 66 HB2 0.02 0.10 0.21 -0.04 1.64 1.93 2ctqA16 LEU 66 HB3 0.24 -0.04 -0.04 -0.04 1.64 1.76 2ctqA16 LEU 66 HG 0.02 0.10 0.10 -0.04 1.64 1.82 2ctqA16 LEU 66 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.75 2ctqA16 LEU 66 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.82 2ctqA16 GLN 67 H -0.15 0.49 -0.22 -0.55 8.47 8.04 2ctqA16 GLN 67 HA -0.15 0.04 0.38 -0.75 4.36 3.89 2ctqA16 GLN 67 HB2 -0.15 -0.06 0.05 -0.04 2.15 1.94 2ctqA16 GLN 67 HB3 -0.32 0.07 0.10 -0.04 2.02 1.82 2ctqA16 GLN 67 HG2 -0.31 0.13 0.21 -0.04 2.40 2.39 2ctqA16 GLN 67 HG3 -0.16 0.02 -0.05 -0.04 2.39 2.16 2ctqA16 GLN 67 HE21 -0.11 0.11 0.13 -0.04 6.97 7.06 2ctqA16 GLN 67 HE22 -0.07 -0.05 0.02 -0.04 7.69 7.55 2ctqA16 LYS 68 H -0.14 0.24 -0.59 -0.55 8.42 7.38 2ctqA16 LYS 68 HA -0.10 0.05 0.43 -0.75 4.32 3.96 2ctqA16 LYS 68 HB2 -0.18 0.19 0.23 -0.04 1.87 2.07 2ctqA16 LYS 68 HB3 -0.13 -0.08 0.04 -0.04 1.79 1.58 2ctqA16 LYS 68 HG2 -0.09 0.08 0.06 -0.04 1.46 1.47 2ctqA16 LYS 68 HG3 -0.09 0.00 0.06 -0.04 1.46 1.39 2ctqA16 LYS 68 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.63 2ctqA16 LYS 68 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2ctqA16 LYS 68 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2ctqA16 LYS 68 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.94 2ctqA16 ALA 69 H -0.22 0.47 0.06 -0.55 8.40 8.16 2ctqA16 ALA 69 HA -0.03 -0.07 0.29 -0.75 4.34 3.78 2ctqA16 ALA 69 HB3 -0.16 0.02 0.06 -0.04 1.41 1.29 2ctqA16 LYS 70 H -0.19 0.34 -0.77 -0.55 8.42 7.25 2ctqA16 LYS 70 HA -0.20 -0.02 0.33 -0.75 4.32 3.67 2ctqA16 LYS 70 HB2 -0.66 0.08 0.04 -0.04 1.87 1.29 2ctqA16 LYS 70 HB3 -0.57 0.15 0.10 -0.04 1.79 1.42 2ctqA16 LYS 70 HG2 -0.38 -0.05 -0.34 -0.04 1.46 0.65 2ctqA16 LYS 70 HG3 -0.61 -0.04 -0.05 -0.04 1.46 0.72 2ctqA16 LYS 70 HD2 -2.47 0.01 -0.04 -0.04 1.69 -0.85 2ctqA16 LYS 70 HD3 -0.78 0.07 0.02 -0.04 1.68 0.94 2ctqA16 LYS 70 HE2 -0.26 -0.03 -0.07 -0.04 2.99 2.58 2ctqA16 LYS 70 HE3 -0.29 -0.03 -0.04 -0.04 2.99 2.60 2ctqA16 GLU 71 H -0.21 0.57 0.03 -0.55 8.60 8.43 2ctqA16 GLU 71 HA -0.13 -0.01 0.43 -0.75 4.29 3.82 2ctqA16 GLU 71 HB2 -0.13 0.14 0.20 -0.04 2.09 2.26 2ctqA16 GLU 71 HB3 -0.08 -0.01 0.11 -0.04 1.99 1.97 2ctqA16 GLU 71 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.24 2ctqA16 GLU 71 HG3 -0.06 0.01 0.01 -0.04 2.34 2.26 2ctqA16 ILE 72 H -0.10 0.70 -0.10 -0.55 8.25 8.20 2ctqA16 ILE 72 HA -0.06 -0.04 0.29 -0.75 4.18 3.61 2ctqA16 ILE 72 HB -0.14 0.03 -0.06 -0.04 1.89 1.68 2ctqA16 ILE 72 HG12 0.00 0.16 -0.14 -0.04 1.49 1.48 2ctqA16 ILE 72 HG13 0.12 -0.08 -0.14 -0.04 1.21 1.07 2ctqA16 ILE 72 HG23 -0.47 -0.03 -0.21 -0.04 0.93 0.18 2ctqA16 ILE 72 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 2ctqA16 LEU 73 H -0.15 0.55 -0.38 -0.55 8.37 7.84 2ctqA16 LEU 73 HA -0.13 -0.00 0.52 -0.75 4.35 3.98 2ctqA16 LEU 73 HB2 -0.12 0.08 0.16 -0.04 1.64 1.72 2ctqA16 LEU 73 HB3 -0.09 -0.06 -0.08 -0.04 1.64 1.37 2ctqA16 LEU 73 HG -0.28 0.05 0.01 -0.04 1.64 1.37 2ctqA16 LEU 73 HD13 -0.18 -0.03 -0.21 -0.04 0.93 0.46 2ctqA16 LEU 73 HD23 -0.52 -0.03 -0.11 -0.04 0.89 0.18 2ctqA16 THR 74 H -0.10 0.65 0.14 -0.55 8.28 8.42 2ctqA16 THR 74 HA -0.04 -0.13 0.35 -0.75 4.39 3.82 2ctqA16 THR 74 HB -0.06 -0.10 0.02 -0.04 4.32 4.15 2ctqA16 THR 74 HG23 -0.11 -0.05 0.04 -0.04 1.22 1.05 2ctqA16 ASN 75 H -0.05 0.46 -0.54 -0.55 8.53 7.86 2ctqA16 ASN 75 HA -0.01 -0.00 0.66 -0.75 4.76 4.65 2ctqA16 ASN 75 HB2 -0.03 0.17 0.11 -0.04 2.88 3.08 2ctqA16 ASN 75 HB3 -0.01 -0.14 0.09 -0.04 2.79 2.68 2ctqA16 ASN 75 HD21 -0.01 0.06 0.00 -0.04 7.03 7.04 2ctqA16 ASN 75 HD22 -0.00 0.02 0.02 -0.04 7.74 7.73 2ctqA16 GLU 76 H 0.00 0.15 0.25 -0.55 8.60 8.46 2ctqA16 GLU 76 HA 0.02 0.16 0.47 -0.75 4.29 4.19 2ctqA16 GLU 76 HB2 0.01 -0.04 0.21 -0.04 2.09 2.23 2ctqA16 GLU 76 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2ctqA16 GLU 76 HG2 0.02 0.01 0.08 -0.04 2.34 2.42 2ctqA16 GLU 76 HG3 0.01 0.08 0.11 -0.04 2.34 2.49 2ctqA16 GLU 77 H 0.02 0.07 -0.04 -0.55 8.60 8.10 2ctqA16 GLU 77 HA 0.05 0.09 0.38 -0.75 4.29 4.06 2ctqA16 GLU 77 HB2 0.04 0.06 0.01 -0.04 2.09 2.16 2ctqA16 GLU 77 HB3 0.02 0.02 0.10 -0.04 1.99 2.10 2ctqA16 GLU 77 HG2 0.01 -0.10 0.05 -0.04 2.34 2.26 2ctqA16 GLU 77 HG3 0.03 0.07 -0.05 -0.04 2.34 2.35 2ctqA16 SER 78 H 0.03 0.05 -0.26 -0.55 8.46 7.73 2ctqA16 SER 78 HA 0.12 0.01 0.41 -0.75 4.49 4.28 2ctqA16 SER 78 HB2 -0.01 0.25 0.21 -0.04 3.95 4.36 2ctqA16 SER 78 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 2ctqA16 ARG 79 H -0.00 0.68 0.07 -0.55 8.46 8.66 2ctqA16 ARG 79 HA -0.06 -0.11 0.34 -0.75 4.34 3.76 2ctqA16 ARG 79 HB2 -0.04 0.21 0.31 -0.04 1.90 2.34 2ctqA16 ARG 79 HB3 0.02 -0.01 0.24 -0.04 1.80 2.01 2ctqA16 ARG 79 HG2 0.09 -0.05 -0.28 -0.04 1.67 1.38 2ctqA16 ARG 79 HG3 0.03 -0.12 -0.01 -0.04 1.67 1.54 2ctqA16 ARG 79 HD2 0.04 0.05 -0.01 -0.04 3.22 3.26 2ctqA16 ARG 79 HD3 0.09 -0.06 -0.04 -0.04 3.22 3.17 2ctqA16 ALA 80 H 0.06 0.70 -0.07 -0.55 8.40 8.55 2ctqA16 ALA 80 HA 0.10 -0.04 0.37 -0.75 4.34 4.01 2ctqA16 ALA 80 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 2ctqA16 ARG 81 H 0.17 0.51 -0.19 -0.55 8.46 8.40 2ctqA16 ARG 81 HA 0.38 0.00 0.39 -0.75 4.34 4.36 2ctqA16 ARG 81 HB2 0.37 0.11 0.20 -0.04 1.90 2.54 2ctqA16 ARG 81 HB3 0.61 -0.07 0.02 -0.04 1.80 2.32 2ctqA16 ARG 81 HG2 0.18 0.11 0.17 -0.04 1.67 2.08 2ctqA16 ARG 81 HG3 0.17 -0.07 0.02 -0.04 1.67 1.74 2ctqA16 ARG 81 HD2 0.12 -0.01 -0.00 -0.04 3.22 3.28 2ctqA16 ARG 81 HD3 0.33 -0.03 0.03 -0.04 3.22 3.51 2ctqA16 TYR 82 H 0.20 0.74 -0.06 -0.55 8.29 8.61 2ctqA16 TYR 82 HA -0.09 -0.06 0.43 -0.75 4.56 4.08 2ctqA16 TYR 82 HB2 -1.05 -0.00 0.08 -0.04 3.06 2.05 2ctqA16 TYR 82 HB3 -0.32 0.20 0.19 -0.04 2.98 3.01 2ctqA16 TYR 82 HD2 -1.22 0.05 -0.03 -0.04 7.15 5.92 2ctqA16 TYR 82 HE2 -0.49 -0.04 0.02 -0.04 6.85 6.30 2ctqA16 ASP 83 H 0.15 0.85 -0.00 -0.55 8.40 8.85 2ctqA16 ASP 83 HA -0.00 -0.08 0.37 -0.75 4.63 4.16 2ctqA16 ASP 83 HB2 0.10 0.14 0.08 -0.04 2.71 2.99 2ctqA16 ASP 83 HB3 0.09 -0.08 0.07 -0.04 2.70 2.74 2ctqA16 HIS 84 H 0.16 0.48 -0.41 -0.55 8.41 8.10 2ctqA16 HIS 84 HA -0.06 0.02 0.48 -0.75 4.63 4.32 2ctqA16 HIS 84 HB2 0.05 -0.04 0.10 -0.04 3.26 3.34 2ctqA16 HIS 84 HB3 0.11 0.23 0.18 -0.04 3.20 3.68 2ctqA16 HIS 84 HD2 0.37 -0.00 -0.03 -0.04 6.97 7.27 2ctqA16 HIS 84 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 2ctqA16 TRP 85 H -0.06 0.45 -0.15 -0.55 7.97 7.66 2ctqA16 TRP 85 HA -0.97 0.07 0.59 -0.75 4.62 3.56 2ctqA16 TRP 85 HB2 -1.03 0.02 0.11 -0.04 3.23 2.28 2ctqA16 TRP 85 HB3 -0.37 0.09 0.32 -0.04 3.23 3.24 2ctqA16 TRP 85 HD1 -1.04 0.03 -0.01 -0.04 7.22 6.16 2ctqA16 TRP 85 HE1 -0.09 0.23 -0.18 -0.04 10.20 10.13 2ctqA16 TRP 85 HE3 -0.99 0.00 0.11 -0.04 7.59 6.67 2ctqA16 TRP 85 HZ2 0.04 0.22 0.01 -0.04 7.44 7.68 2ctqA16 TRP 85 HZ3 -0.15 -0.04 0.07 -0.04 7.13 6.97 2ctqA16 TRP 85 HH2 0.09 0.04 0.05 -0.04 7.19 7.33 2ctqA16 ARG 86 H -0.13 0.62 0.16 -0.55 8.46 8.56 2ctqA16 ARG 86 HA -1.28 -0.00 0.39 -0.75 4.34 2.68 2ctqA16 ARG 86 HB2 -0.19 -0.03 0.09 -0.04 1.90 1.74 2ctqA16 ARG 86 HB3 -0.47 -0.06 0.12 -0.04 1.80 1.34 2ctqA16 ARG 86 HG2 -0.22 0.03 0.08 -0.04 1.67 1.52 2ctqA16 ARG 86 HG3 -0.19 0.16 -0.20 -0.04 1.67 1.40 2ctqA16 ARG 86 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.12 2ctqA16 ARG 86 HD3 0.17 -0.11 -0.01 -0.04 3.22 3.22 2ctqA16 ARG 87 H -0.31 0.27 -0.67 -0.55 8.46 7.20 2ctqA16 ARG 87 HA -0.19 0.00 0.40 -0.75 4.34 3.80 2ctqA16 ARG 87 HB2 -0.13 0.15 0.10 -0.04 1.90 1.97 2ctqA16 ARG 87 HB3 -0.10 -0.03 -0.02 -0.04 1.80 1.60 2ctqA16 ARG 87 HG2 -0.08 -0.07 0.05 -0.04 1.67 1.53 2ctqA16 ARG 87 HG3 -0.06 0.19 0.09 -0.04 1.67 1.85 2ctqA16 ARG 87 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2ctqA16 ARG 87 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 2ctqA16 SER 88 H -0.50 0.40 -0.17 -0.55 8.46 7.64 2ctqA16 SER 88 HA -0.25 0.07 0.55 -0.75 4.49 4.11 2ctqA16 SER 88 HB2 -0.59 0.10 0.21 -0.04 3.95 3.63 2ctqA16 SER 88 HB3 -0.35 -0.09 0.03 -0.04 3.93 3.48 2ctqA16 GLN 89 H -0.73 0.24 -0.37 -0.55 8.47 7.07 2ctqA16 GLN 89 HA -0.78 -0.05 0.29 -0.75 4.36 3.07 2ctqA16 GLN 89 HB2 -0.25 0.11 -0.24 -0.04 2.15 1.73 2ctqA16 GLN 89 HB3 -0.24 -0.07 0.16 -0.04 2.02 1.84 2ctqA16 GLN 89 HG2 -0.29 -0.11 0.07 -0.04 2.40 2.03 2ctqA16 GLN 89 HG3 -0.31 0.28 -0.06 -0.04 2.39 2.26 2ctqA16 GLN 89 HE21 -0.16 0.18 -0.05 -0.04 6.97 6.90 2ctqA16 GLN 89 HE22 -0.10 -0.09 -0.01 -0.04 7.69 7.45 2ctqA16 MET 90 H -0.91 0.02 -0.19 -0.55 8.47 6.85 2ctqA16 MET 90 HA -0.19 0.07 0.32 -0.75 4.52 3.97 2ctqA16 MET 90 HB2 -0.03 0.08 0.02 -0.04 2.15 2.18 2ctqA16 MET 90 HB3 0.01 -0.14 0.07 -0.04 2.03 1.93 2ctqA16 MET 90 HG2 -0.14 -0.02 0.01 -0.04 2.63 2.44 2ctqA16 MET 90 HG3 -0.26 0.07 -0.02 -0.04 2.56 2.31 2ctqA16 MET 90 HE3 -0.95 0.00 0.03 -0.04 2.10 1.15 2ctqA16 SER 91 H -0.02 0.08 0.17 -0.55 8.46 8.14 2ctqA16 SER 91 HA 0.00 0.12 0.40 -0.75 4.49 4.26 2ctqA16 SER 91 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 2ctqA16 SER 91 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 2ctqA16 MET 92 H 0.12 -0.03 -0.19 -0.55 8.47 7.82 2ctqA16 MET 92 HA 0.14 0.17 0.68 -0.75 4.52 4.76 2ctqA16 MET 92 HB2 0.12 0.01 0.07 -0.04 2.15 2.31 2ctqA16 MET 92 HB3 0.12 -0.04 0.03 -0.04 2.03 2.10 2ctqA16 MET 92 HG2 0.25 0.24 -0.38 -0.04 2.63 2.70 2ctqA16 MET 92 HG3 0.17 -0.03 -0.08 -0.04 2.56 2.58 2ctqA16 MET 92 HE3 0.37 0.00 -0.04 -0.04 2.10 2.39 2ctqA16 PRO 93 HA 0.52 0.17 0.40 -0.51 4.44 5.02 2ctqA16 PRO 93 HB2 0.11 -0.17 0.05 -0.04 2.28 2.23 2ctqA16 PRO 93 HB3 0.19 0.13 0.12 -0.04 2.02 2.42 2ctqA16 PRO 93 HG2 0.08 -0.08 -0.01 -0.04 2.03 1.97 2ctqA16 PRO 93 HG3 0.10 0.11 0.06 -0.04 2.03 2.26 2ctqA16 PRO 93 HD2 0.12 0.07 0.19 -0.04 3.68 4.02 2ctqA16 PRO 93 HD3 0.14 0.25 0.20 -0.04 3.65 4.20 2ctqA16 PHE 94 H -0.47 0.19 0.16 -0.55 8.34 7.67 2ctqA16 PHE 94 HA -1.22 0.14 0.45 -0.75 4.62 3.23 2ctqA16 PHE 94 HB2 -2.15 0.07 0.14 -0.04 3.15 1.16 2ctqA16 PHE 94 HB3 -0.68 -0.04 0.15 -0.04 3.06 2.44 2ctqA16 PHE 94 HD2 -0.41 0.01 -0.07 -0.04 7.28 6.76 2ctqA16 PHE 94 HE2 0.16 0.05 -0.14 -0.04 7.38 7.41 2ctqA16 PHE 94 HZ 0.07 0.06 -0.04 -0.04 7.32 7.37 2ctqA16 GLN 95 H 0.05 0.10 -0.06 -0.55 8.47 8.01 2ctqA16 GLN 95 HA -0.06 0.06 0.28 -0.75 4.36 3.89 2ctqA16 GLN 95 HB2 0.01 0.08 0.02 -0.04 2.15 2.22 2ctqA16 GLN 95 HB3 0.10 -0.01 0.08 -0.04 2.02 2.16 2ctqA16 GLN 95 HG2 0.07 -0.07 -0.02 -0.04 2.40 2.34 2ctqA16 GLN 95 HG3 0.02 0.02 -0.21 -0.04 2.39 2.18 2ctqA16 GLN 95 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 2ctqA16 GLN 95 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 2ctqA16 GLN 96 H -0.07 0.09 -1.07 -0.55 8.47 6.87 2ctqA16 GLN 96 HA -0.05 0.13 0.64 -0.75 4.36 4.32 2ctqA16 GLN 96 HB2 0.04 -0.06 -0.02 -0.04 2.15 2.07 2ctqA16 GLN 96 HB3 0.09 0.09 -0.00 -0.04 2.02 2.15 2ctqA16 GLN 96 HG2 0.01 0.01 0.01 -0.04 2.40 2.38 2ctqA16 GLN 96 HG3 0.05 0.00 -0.03 -0.04 2.39 2.37 2ctqA16 GLN 96 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 2ctqA16 GLN 96 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 2ctqA16 TRP 97 H 0.04 0.34 0.09 -0.55 7.97 7.89 2ctqA16 TRP 97 HA -0.07 0.02 0.32 -0.75 4.62 4.13 2ctqA16 TRP 97 HB2 -0.03 0.05 0.10 -0.04 3.23 3.31 2ctqA16 TRP 97 HB3 -0.51 -0.01 0.10 -0.04 3.23 2.76 2ctqA16 TRP 97 HD1 0.08 -0.01 0.01 -0.04 7.22 7.26 2ctqA16 TRP 97 HE1 0.07 0.02 -0.03 -0.04 10.20 10.22 2ctqA16 TRP 97 HE3 -0.10 -0.05 -0.13 -0.04 7.59 7.27 2ctqA16 TRP 97 HZ2 0.14 0.02 -0.04 -0.04 7.44 7.51 2ctqA16 TRP 97 HZ3 0.28 -0.03 -0.13 -0.04 7.13 7.21 2ctqA16 TRP 97 HH2 0.30 0.01 -0.03 -0.04 7.19 7.43 2ctqA16 GLU 98 H -0.49 0.51 -0.36 -0.55 8.60 7.72 2ctqA16 GLU 98 HA -0.49 -0.01 0.29 -0.75 4.29 3.33 2ctqA16 GLU 98 HB2 -0.38 0.13 -0.04 -0.04 2.09 1.77 2ctqA16 GLU 98 HB3 -0.24 0.02 -0.07 -0.04 1.99 1.66 2ctqA16 GLU 98 HG2 -0.20 -0.01 -0.02 -0.04 2.34 2.07 2ctqA16 GLU 98 HG3 -1.17 -0.03 -0.05 -0.04 2.34 1.05 2ctqA16 ALA 99 H -0.20 0.27 -0.18 -0.55 8.40 7.75 2ctqA16 ALA 99 HA -0.14 0.04 0.41 -0.75 4.34 3.90 2ctqA16 ALA 99 HB3 -0.09 0.04 0.10 -0.04 1.41 1.41 2ctqA16 LEU 100 H -0.19 0.28 -0.22 -0.55 8.37 7.69 2ctqA16 LEU 100 HA -0.12 -0.04 0.26 -0.75 4.35 3.70 2ctqA16 LEU 100 HB2 -0.27 0.16 0.15 -0.04 1.64 1.64 2ctqA16 LEU 100 HB3 -0.20 -0.04 -0.05 -0.04 1.64 1.31 2ctqA16 LEU 100 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 2ctqA16 LEU 100 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 2ctqA16 LEU 100 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.92 2ctqA16 ASN 101 H -0.48 0.44 -0.42 -0.55 8.53 7.52 2ctqA16 ASN 101 HA -0.34 -0.01 0.49 -0.75 4.76 4.14 2ctqA16 ASN 101 HB2 -0.54 0.21 0.22 -0.04 2.88 2.73 2ctqA16 ASN 101 HB3 -0.33 -0.10 -0.01 -0.04 2.79 2.31 2ctqA16 ASN 101 HD21 -0.89 -0.04 -0.06 -0.04 7.03 6.00 2ctqA16 ASN 101 HD22 -2.30 -0.04 -0.06 -0.04 7.74 5.29 2ctqA16 ASP 102 H -0.22 0.47 0.11 -0.55 8.40 8.21 2ctqA16 ASP 102 HA -0.10 0.06 0.79 -0.75 4.63 4.62 2ctqA16 ASP 102 HB2 -0.11 -0.04 0.03 -0.04 2.71 2.56 2ctqA16 ASP 102 HB3 -0.10 -0.02 0.09 -0.04 2.70 2.63 2ctqA16 SER 103 H -0.07 0.16 0.11 -0.55 8.46 8.11 2ctqA16 SER 103 HA -0.06 0.21 0.60 -0.75 4.49 4.48 2ctqA16 SER 103 HB2 -0.05 -0.04 0.23 -0.04 3.95 4.06 2ctqA16 SER 103 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.87 2ctqA16 VAL 104 H -0.06 0.44 0.07 -0.55 8.24 8.15 2ctqA16 VAL 104 HA -0.03 0.11 0.72 -0.75 4.13 4.17 2ctqA16 VAL 104 HB -0.03 -0.18 0.19 -0.04 2.12 2.05 2ctqA16 VAL 104 HG13 -0.04 0.02 -0.06 -0.04 0.97 0.85 2ctqA16 VAL 104 HG23 -0.05 0.07 0.11 -0.04 0.95 1.04 2ctqA16 LYS 105 H -0.03 0.41 -0.08 -0.55 8.42 8.16 2ctqA16 LYS 105 HA -0.02 0.11 0.31 -0.75 4.32 3.96 2ctqA16 LYS 105 HB2 -0.02 0.04 0.03 -0.04 1.87 1.89 2ctqA16 LYS 105 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 2ctqA16 LYS 105 HG2 -0.02 0.06 0.08 -0.04 1.46 1.54 2ctqA16 LYS 105 HG3 -0.02 -0.02 -0.10 -0.04 1.46 1.28 2ctqA16 LYS 105 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 2ctqA16 LYS 105 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 2ctqA16 LYS 105 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.86 2ctqA16 LYS 105 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 2ctqA16 THR 106 H -0.02 -0.04 -0.37 -0.55 8.28 7.30 2ctqA16 THR 106 HA -0.01 0.14 0.40 -0.75 4.39 4.17 2ctqA16 THR 106 HB -0.02 -0.10 0.07 -0.04 4.32 4.23 2ctqA16 THR 106 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.08 2ctqA16 SER 107 H -0.02 0.04 -0.17 -0.55 8.46 7.76 2ctqA16 SER 107 HA -0.02 -0.05 0.29 -0.75 4.49 3.96 2ctqA16 SER 107 HB2 -0.02 -0.08 0.18 -0.04 3.95 3.99 2ctqA16 SER 107 HB3 -0.02 0.09 0.02 -0.04 3.93 3.97 2ctqA16 GLY 108 H -0.01 -0.11 -0.55 -0.55 8.43 7.21 2ctqA16 GLY 108 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.71 2ctqA16 GLY 108 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 2ctqA16 PRO 109 HA -0.01 0.10 0.39 -0.51 4.44 4.41 2ctqA16 PRO 109 HB2 -0.00 0.02 0.06 -0.04 2.28 2.31 2ctqA16 PRO 109 HB3 -0.00 0.02 0.11 -0.04 2.02 2.10 2ctqA16 PRO 109 HG2 -0.00 -0.04 0.04 -0.04 2.03 1.98 2ctqA16 PRO 109 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2ctqA16 PRO 109 HD2 -0.01 0.13 0.25 -0.04 3.68 4.01 2ctqA16 PRO 109 HD3 -0.01 0.09 0.18 -0.04 3.65 3.87 2ctqA16 SER 110 H -0.01 0.20 -0.77 -0.55 8.46 7.33 2ctqA16 SER 110 HA -0.01 0.08 0.28 -0.75 4.49 4.09 2ctqA16 SER 110 HB2 -0.01 -0.08 0.14 -0.04 3.95 3.97 2ctqA16 SER 110 HB3 -0.01 0.15 -0.07 -0.04 3.93 3.96 2ctqA16 SER 111 H -0.01 -0.03 -0.25 -0.55 8.46 7.62 2ctqA16 SER 111 HA -0.00 0.08 0.31 -0.75 4.49 4.13 2ctqA16 SER 111 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2ctqA16 SER 111 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 2ctqA16 GLY 112 H -0.00 0.11 0.07 -0.55 8.43 8.06 2ctqA16 GLY 112 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.67 2ctqA16 GLY 112 HA3 -0.00 0.23 0.63 -0.51 4.01 4.36