============================================================================= 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 -0.334 1.288 -22.635 -99.200 -91.000 TYR 22 0.840 -6.174 3.690 -1.364 -99.200 -91.000 TYR 23 0.840 -10.485 -2.020 -6.213 -99.200 -91.000 PHE 41 1.000 1.260 -6.518 1.076 -99.200 -91.000 HIS 49 0.900 11.133 -5.863 1.227 -99.200 -91.000 HIS 53 0.900 16.815 -4.043 -5.928 -99.200 -91.000 PHE 63 1.000 7.054 -2.983 2.450 -99.200 -91.000 TYR 82 0.840 -11.185 2.711 -2.446 -99.200 -91.000 HIS 84 0.900 -20.686 6.405 0.919 -99.200 -91.000 TRP 85 1.040 -13.130 9.118 -2.471 -99.200 -91.000 TRP6 85 1.020 -12.120 8.147 -4.369 -99.200 -91.000 PHE 94 1.000 -10.337 5.803 1.372 -99.200 -91.000 TRP 97 1.040 -14.122 10.799 2.665 -99.200 -91.000 TRP6 97 1.020 -14.889 8.714 3.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctqA19 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.64 2ctqA19 GLY 1 HA3 -0.01 -0.02 0.16 -0.51 4.01 3.63 2ctqA19 SER 2 H 0.00 0.13 0.02 -0.55 8.46 8.06 2ctqA19 SER 2 HA -0.00 0.26 0.85 -0.75 4.49 4.84 2ctqA19 SER 2 HB2 0.00 -0.02 0.10 -0.04 3.95 3.98 2ctqA19 SER 2 HB3 0.00 0.02 0.20 -0.04 3.93 4.11 2ctqA19 SER 3 H 0.00 0.17 -0.43 -0.55 8.46 7.65 2ctqA19 SER 3 HA 0.03 0.04 0.27 -0.75 4.49 4.07 2ctqA19 SER 3 HB2 0.00 -0.01 -0.20 -0.04 3.95 3.70 2ctqA19 SER 3 HB3 0.02 0.18 0.33 -0.04 3.93 4.42 2ctqA19 GLY 4 H 0.02 -0.00 -0.19 -0.55 8.43 7.71 2ctqA19 GLY 4 HA2 0.02 0.25 0.91 -0.51 4.01 4.68 2ctqA19 GLY 4 HA3 0.01 -0.01 0.27 -0.51 4.01 3.78 2ctqA19 SER 5 H 0.05 0.15 -0.11 -0.55 8.46 8.00 2ctqA19 SER 5 HA 0.03 -0.01 0.36 -0.75 4.49 4.11 2ctqA19 SER 5 HB2 0.07 -0.01 0.09 -0.04 3.95 4.06 2ctqA19 SER 5 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 2ctqA19 SER 6 H 0.01 0.06 0.20 -0.55 8.46 8.18 2ctqA19 SER 6 HA 0.00 0.23 0.85 -0.75 4.49 4.82 2ctqA19 SER 6 HB2 0.00 0.05 0.07 -0.04 3.95 4.04 2ctqA19 SER 6 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2ctqA19 GLY 7 H -0.00 0.09 0.09 -0.55 8.43 8.06 2ctqA19 GLY 7 HA2 -0.00 -0.04 0.42 -0.51 4.01 3.88 2ctqA19 GLY 7 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 2ctqA19 MET 8 H -0.00 0.14 0.10 -0.55 8.47 8.16 2ctqA19 MET 8 HA -0.01 0.21 0.51 -0.75 4.52 4.48 2ctqA19 MET 8 HB2 -0.00 0.07 0.16 -0.04 2.15 2.33 2ctqA19 MET 8 HB3 -0.00 0.00 0.10 -0.04 2.03 2.09 2ctqA19 MET 8 HG2 -0.00 -0.05 0.09 -0.04 2.63 2.62 2ctqA19 MET 8 HG3 -0.00 -0.01 -0.04 -0.04 2.56 2.46 2ctqA19 MET 8 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2ctqA19 ASP 9 H -0.01 0.40 -0.92 -0.55 8.40 7.32 2ctqA19 ASP 9 HA -0.02 0.05 0.17 -0.75 4.63 4.08 2ctqA19 ASP 9 HB2 -0.01 0.07 -0.23 -0.04 2.71 2.50 2ctqA19 ASP 9 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.80 2ctqA19 ALA 10 H -0.01 -0.08 -0.55 -0.55 8.40 7.22 2ctqA19 ALA 10 HA -0.00 0.14 0.37 -0.75 4.34 4.09 2ctqA19 ALA 10 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.41 2ctqA19 ILE 11 H -0.01 0.52 0.43 -0.55 8.25 8.63 2ctqA19 ILE 11 HA -0.03 0.08 0.92 -0.75 4.18 4.40 2ctqA19 ILE 11 HB -0.03 0.07 0.07 -0.04 1.89 1.96 2ctqA19 ILE 11 HG12 -0.03 -0.00 -0.16 -0.04 1.49 1.25 2ctqA19 ILE 11 HG13 -0.02 -0.14 -0.79 -0.04 1.21 0.22 2ctqA19 ILE 11 HG23 -0.06 0.01 -0.01 -0.04 0.93 0.83 2ctqA19 ILE 11 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 2ctqA19 LEU 12 H -0.07 0.08 0.13 -0.55 8.37 7.96 2ctqA19 LEU 12 HA -0.01 0.03 0.34 -0.75 4.35 3.95 2ctqA19 LEU 12 HB2 -0.54 -0.05 0.12 -0.04 1.64 1.14 2ctqA19 LEU 12 HB3 -0.13 0.02 0.14 -0.04 1.64 1.63 2ctqA19 LEU 12 HG -0.18 -0.05 0.09 -0.04 1.64 1.46 2ctqA19 LEU 12 HD13 -0.50 0.06 -0.15 -0.04 0.93 0.30 2ctqA19 LEU 12 HD23 -0.25 0.01 0.05 -0.04 0.89 0.65 2ctqA19 ASN 13 H 0.05 0.10 0.10 -0.55 8.53 8.23 2ctqA19 ASN 13 HA -0.03 0.25 0.87 -0.75 4.76 5.09 2ctqA19 ASN 13 HB2 0.02 0.09 0.00 -0.04 2.88 2.95 2ctqA19 ASN 13 HB3 0.06 -0.04 0.17 -0.04 2.79 2.95 2ctqA19 ASN 13 HD21 -0.00 0.12 0.07 -0.04 7.03 7.18 2ctqA19 ASN 13 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 2ctqA19 TYR 14 H -0.27 0.21 -0.20 -0.55 8.29 7.47 2ctqA19 TYR 14 HA 0.01 0.13 0.68 -0.75 4.56 4.63 2ctqA19 TYR 14 HB2 0.01 0.03 0.02 -0.04 3.06 3.08 2ctqA19 TYR 14 HB3 0.01 0.05 -0.20 -0.04 2.98 2.80 2ctqA19 TYR 14 HD2 0.01 -0.01 -0.22 -0.04 7.15 6.89 2ctqA19 TYR 14 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 2ctqA19 ARG 15 H 0.11 0.28 0.15 -0.55 8.46 8.45 2ctqA19 ARG 15 HA 0.07 0.09 0.63 -0.75 4.34 4.38 2ctqA19 ARG 15 HB2 -0.00 -0.02 -0.12 -0.04 1.90 1.71 2ctqA19 ARG 15 HB3 0.02 0.08 0.07 -0.04 1.80 1.93 2ctqA19 ARG 15 HG2 -0.05 -0.05 0.12 -0.04 1.67 1.66 2ctqA19 ARG 15 HG3 -0.14 0.12 -0.26 -0.04 1.67 1.34 2ctqA19 ARG 15 HD2 -0.03 0.00 -0.09 -0.04 3.22 3.06 2ctqA19 ARG 15 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2ctqA19 SER 16 H 0.06 0.08 0.15 -0.55 8.46 8.20 2ctqA19 SER 16 HA 0.06 0.05 0.47 -0.75 4.49 4.31 2ctqA19 SER 16 HB2 0.05 -0.05 0.15 -0.04 3.95 4.06 2ctqA19 SER 16 HB3 0.06 -0.03 0.14 -0.04 3.93 4.06 2ctqA19 GLU 17 H 0.04 0.04 0.14 -0.55 8.60 8.28 2ctqA19 GLU 17 HA 0.04 0.08 0.32 -0.75 4.29 3.97 2ctqA19 GLU 17 HB2 0.04 -0.01 0.02 -0.04 2.09 2.10 2ctqA19 GLU 17 HB3 0.04 0.00 0.06 -0.04 1.99 2.05 2ctqA19 GLU 17 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 2ctqA19 GLU 17 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 2ctqA19 ASP 18 H 0.04 0.10 0.10 -0.55 8.40 8.09 2ctqA19 ASP 18 HA 0.03 0.08 0.38 -0.75 4.63 4.38 2ctqA19 ASP 18 HB2 0.04 -0.01 0.21 -0.04 2.71 2.91 2ctqA19 ASP 18 HB3 0.03 0.01 0.08 -0.04 2.70 2.79 2ctqA19 THR 19 H 0.05 0.46 0.35 -0.55 8.28 8.59 2ctqA19 THR 19 HA 0.09 0.11 0.78 -0.75 4.39 4.61 2ctqA19 THR 19 HB 0.09 -0.00 -0.02 -0.04 4.32 4.35 2ctqA19 THR 19 HG23 0.16 -0.01 -0.19 -0.04 1.22 1.13 2ctqA19 GLU 20 H 0.08 0.19 0.05 -0.55 8.60 8.37 2ctqA19 GLU 20 HA 0.03 0.19 0.88 -0.75 4.29 4.64 2ctqA19 GLU 20 HB2 0.01 -0.05 0.17 -0.04 2.09 2.18 2ctqA19 GLU 20 HB3 -0.05 0.03 0.00 -0.04 1.99 1.93 2ctqA19 GLU 20 HG2 0.02 -0.04 -0.20 -0.04 2.34 2.08 2ctqA19 GLU 20 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 2ctqA19 ASP 21 H 0.08 0.28 0.09 -0.55 8.40 8.31 2ctqA19 ASP 21 HA 0.25 0.13 0.69 -0.75 4.63 4.95 2ctqA19 ASP 21 HB2 0.14 0.09 0.14 -0.04 2.71 3.04 2ctqA19 ASP 21 HB3 0.26 -0.20 0.04 -0.04 2.70 2.76 2ctqA19 TYR 22 H 0.39 0.19 0.18 -0.55 8.29 8.49 2ctqA19 TYR 22 HA -0.12 0.15 0.41 -0.75 4.56 4.25 2ctqA19 TYR 22 HB2 -0.53 -0.02 0.10 -0.04 3.06 2.57 2ctqA19 TYR 22 HB3 -0.43 0.06 -0.02 -0.04 2.98 2.56 2ctqA19 TYR 22 HD2 -0.30 -0.03 0.06 -0.04 7.15 6.84 2ctqA19 TYR 22 HE2 -0.12 -0.05 -0.02 -0.04 6.85 6.61 2ctqA19 TYR 23 H 0.32 0.04 -0.18 -0.55 8.29 7.92 2ctqA19 TYR 23 HA 0.08 0.10 0.31 -0.75 4.56 4.30 2ctqA19 TYR 23 HB2 0.12 -0.08 0.07 -0.04 3.06 3.13 2ctqA19 TYR 23 HB3 0.08 0.26 -0.04 -0.04 2.98 3.24 2ctqA19 TYR 23 HD2 0.15 -0.01 -0.28 -0.04 7.15 6.98 2ctqA19 TYR 23 HE2 0.10 0.03 -0.22 -0.04 6.85 6.72 2ctqA19 THR 24 H 0.20 0.03 -0.22 -0.55 8.28 7.73 2ctqA19 THR 24 HA 0.10 0.08 0.36 -0.75 4.39 4.17 2ctqA19 THR 24 HB 0.06 0.09 0.11 -0.04 4.32 4.54 2ctqA19 THR 24 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 2ctqA19 LEU 25 H 0.02 0.28 -0.27 -0.55 8.37 7.85 2ctqA19 LEU 25 HA 0.00 0.04 0.29 -0.75 4.35 3.93 2ctqA19 LEU 25 HB2 -0.04 0.11 0.05 -0.04 1.64 1.71 2ctqA19 LEU 25 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 2ctqA19 LEU 25 HG -0.09 0.20 0.09 -0.04 1.64 1.80 2ctqA19 LEU 25 HD13 -0.30 -0.03 -0.03 -0.04 0.93 0.52 2ctqA19 LEU 25 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2ctqA19 LEU 26 H 0.04 0.23 -0.42 -0.55 8.37 7.67 2ctqA19 LEU 26 HA 0.08 0.17 0.69 -0.75 4.35 4.54 2ctqA19 LEU 26 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.56 2ctqA19 LEU 26 HB3 0.08 -0.00 0.05 -0.04 1.64 1.72 2ctqA19 LEU 26 HG 0.00 0.03 -0.08 -0.04 1.64 1.55 2ctqA19 LEU 26 HD13 -0.05 -0.05 -0.24 -0.04 0.93 0.55 2ctqA19 LEU 26 HD23 0.15 0.01 -0.09 -0.04 0.89 0.92 2ctqA19 GLY 27 H 0.08 0.26 -0.24 -0.55 8.43 7.98 2ctqA19 GLY 27 HA2 0.08 -0.10 0.31 -0.51 4.01 3.80 2ctqA19 GLY 27 HA3 0.06 0.00 0.37 -0.51 4.01 3.93 2ctqA19 CYS 28 H 0.17 0.28 -0.16 -0.55 8.50 8.24 2ctqA19 CYS 28 HA 0.10 0.21 0.84 -0.75 4.58 4.98 2ctqA19 CYS 28 HB2 0.12 -0.12 0.06 -0.04 2.97 2.99 2ctqA19 CYS 28 HB3 0.10 0.15 -0.21 -0.04 2.97 2.96 2ctqA19 ASP 29 H 0.14 0.20 0.15 -0.55 8.40 8.35 2ctqA19 ASP 29 HA -0.09 0.16 0.60 -0.75 4.63 4.54 2ctqA19 ASP 29 HB2 0.02 -0.03 -0.04 -0.04 2.71 2.62 2ctqA19 ASP 29 HB3 -0.06 -0.09 0.13 -0.04 2.70 2.64 2ctqA19 GLU 30 H -0.11 0.18 0.13 -0.55 8.60 8.26 2ctqA19 GLU 30 HA 0.14 0.12 0.35 -0.75 4.29 4.14 2ctqA19 GLU 30 HB2 0.02 0.07 0.04 -0.04 2.09 2.19 2ctqA19 GLU 30 HB3 0.01 0.01 0.12 -0.04 1.99 2.09 2ctqA19 GLU 30 HG2 -0.08 -0.06 0.12 -0.04 2.34 2.28 2ctqA19 GLU 30 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 2ctqA19 LEU 31 H 0.01 -0.07 -0.39 -0.55 8.37 7.37 2ctqA19 LEU 31 HA 0.02 0.11 0.44 -0.75 4.35 4.16 2ctqA19 LEU 31 HB2 0.02 -0.06 0.00 -0.04 1.64 1.56 2ctqA19 LEU 31 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 2ctqA19 LEU 31 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 2ctqA19 LEU 31 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2ctqA19 LEU 31 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 2ctqA19 SER 32 H 0.06 -0.05 -0.19 -0.55 8.46 7.74 2ctqA19 SER 32 HA 0.04 0.01 0.41 -0.75 4.49 4.20 2ctqA19 SER 32 HB2 0.09 -0.07 0.17 -0.04 3.95 4.10 2ctqA19 SER 32 HB3 0.06 -0.01 0.05 -0.04 3.93 3.99 2ctqA19 SER 33 H 0.04 0.04 0.23 -0.55 8.46 8.21 2ctqA19 SER 33 HA 0.03 0.36 0.92 -0.75 4.49 5.05 2ctqA19 SER 33 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 2ctqA19 SER 33 HB3 0.02 -0.14 0.12 -0.04 3.93 3.89 2ctqA19 VAL 34 H 0.02 0.29 0.16 -0.55 8.24 8.15 2ctqA19 VAL 34 HA 0.01 0.07 0.32 -0.75 4.13 3.78 2ctqA19 VAL 34 HB -0.00 0.14 0.15 -0.04 2.12 2.37 2ctqA19 VAL 34 HG13 0.01 0.02 0.02 -0.04 0.97 0.97 2ctqA19 VAL 34 HG23 -0.02 0.02 0.06 -0.04 0.95 0.98 2ctqA19 GLU 35 H 0.02 0.03 -0.47 -0.55 8.60 7.63 2ctqA19 GLU 35 HA 0.02 0.11 0.42 -0.75 4.29 4.09 2ctqA19 GLU 35 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 2ctqA19 GLU 35 HB3 0.02 0.07 0.02 -0.04 1.99 2.05 2ctqA19 GLU 35 HG2 0.01 -0.08 0.04 -0.04 2.34 2.27 2ctqA19 GLU 35 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 2ctqA19 GLN 36 H 0.03 0.14 -0.07 -0.55 8.47 8.03 2ctqA19 GLN 36 HA 0.04 0.10 0.53 -0.75 4.36 4.27 2ctqA19 GLN 36 HB2 0.04 -0.09 0.23 -0.04 2.15 2.29 2ctqA19 GLN 36 HB3 0.04 0.08 -0.00 -0.04 2.02 2.10 2ctqA19 GLN 36 HG2 0.03 -0.04 0.05 -0.04 2.40 2.39 2ctqA19 GLN 36 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 2ctqA19 GLN 36 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2ctqA19 GLN 36 HE22 0.03 0.02 0.02 -0.04 7.69 7.73 2ctqA19 ILE 37 H 0.04 0.51 -0.06 -0.55 8.25 8.19 2ctqA19 ILE 37 HA 0.06 0.10 0.28 -0.75 4.18 3.87 2ctqA19 ILE 37 HB 0.01 0.01 0.04 -0.04 1.89 1.91 2ctqA19 ILE 37 HG12 0.06 -0.03 -0.13 -0.04 1.49 1.35 2ctqA19 ILE 37 HG13 0.05 0.05 -0.16 -0.04 1.21 1.11 2ctqA19 ILE 37 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 2ctqA19 ILE 37 HD13 0.02 -0.02 -0.36 -0.04 0.88 0.48 2ctqA19 LEU 38 H 0.03 0.47 -0.26 -0.55 8.37 8.07 2ctqA19 LEU 38 HA 0.07 0.01 0.35 -0.75 4.35 4.03 2ctqA19 LEU 38 HB2 0.04 0.14 0.19 -0.04 1.64 1.97 2ctqA19 LEU 38 HB3 0.08 -0.02 -0.00 -0.04 1.64 1.65 2ctqA19 LEU 38 HG -0.02 -0.00 0.10 -0.04 1.64 1.68 2ctqA19 LEU 38 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2ctqA19 LEU 38 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 2ctqA19 ALA 39 H 0.07 0.35 -0.09 -0.55 8.40 8.18 2ctqA19 ALA 39 HA 0.08 -0.00 0.39 -0.75 4.34 4.05 2ctqA19 ALA 39 HB3 0.04 0.04 0.14 -0.04 1.41 1.60 2ctqA19 GLU 40 H 0.07 0.59 -0.07 -0.55 8.60 8.65 2ctqA19 GLU 40 HA 0.05 -0.05 0.40 -0.75 4.29 3.93 2ctqA19 GLU 40 HB2 0.09 0.14 0.15 -0.04 2.09 2.42 2ctqA19 GLU 40 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 2ctqA19 GLU 40 HG2 0.05 0.18 0.06 -0.04 2.34 2.59 2ctqA19 GLU 40 HG3 0.06 0.06 -0.01 -0.04 2.34 2.41 2ctqA19 PHE 41 H 0.21 0.55 -0.31 -0.55 8.34 8.24 2ctqA19 PHE 41 HA 0.02 0.03 0.48 -0.75 4.62 4.40 2ctqA19 PHE 41 HB2 -0.01 -0.06 0.08 -0.04 3.15 3.12 2ctqA19 PHE 41 HB3 0.01 0.21 0.24 -0.04 3.06 3.47 2ctqA19 PHE 41 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.18 2ctqA19 PHE 41 HE2 -0.07 -0.06 -0.28 -0.04 7.38 6.93 2ctqA19 PHE 41 HZ -0.07 -0.01 -0.04 -0.04 7.32 7.15 2ctqA19 LYS 42 H 0.11 0.57 -0.09 -0.55 8.42 8.46 2ctqA19 LYS 42 HA -0.26 0.02 0.49 -0.75 4.32 3.82 2ctqA19 LYS 42 HB2 0.03 0.17 0.23 -0.04 1.87 2.26 2ctqA19 LYS 42 HB3 0.00 -0.07 0.05 -0.04 1.79 1.73 2ctqA19 LYS 42 HG2 0.16 -0.04 -0.00 -0.04 1.46 1.54 2ctqA19 LYS 42 HG3 0.20 0.17 -0.08 -0.04 1.46 1.71 2ctqA19 LYS 42 HD2 0.06 -0.01 0.00 -0.04 1.69 1.70 2ctqA19 LYS 42 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 2ctqA19 LYS 42 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 2ctqA19 LYS 42 HE3 0.14 -0.00 -0.09 -0.04 2.99 2.99 2ctqA19 VAL 43 H -0.02 0.49 -0.06 -0.55 8.24 8.11 2ctqA19 VAL 43 HA -0.03 0.07 0.60 -0.75 4.13 4.02 2ctqA19 VAL 43 HB -0.00 -0.03 0.03 -0.04 2.12 2.08 2ctqA19 VAL 43 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 2ctqA19 VAL 43 HG23 0.01 0.05 0.13 -0.04 0.95 1.10 2ctqA19 ARG 44 H -0.03 0.69 0.05 -0.55 8.46 8.61 2ctqA19 ARG 44 HA -0.00 0.01 0.46 -0.75 4.34 4.05 2ctqA19 ARG 44 HB2 0.00 0.11 0.22 -0.04 1.90 2.19 2ctqA19 ARG 44 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2ctqA19 ARG 44 HG2 0.02 -0.08 0.05 -0.04 1.67 1.61 2ctqA19 ARG 44 HG3 0.02 -0.06 0.08 -0.04 1.67 1.67 2ctqA19 ARG 44 HD2 0.05 -0.01 -0.10 -0.04 3.22 3.12 2ctqA19 ARG 44 HD3 0.05 0.28 0.12 -0.04 3.22 3.64 2ctqA19 ALA 45 H -0.18 0.39 -0.36 -0.55 8.40 7.71 2ctqA19 ALA 45 HA 0.07 0.07 0.39 -0.75 4.34 4.11 2ctqA19 ALA 45 HB3 -0.23 0.02 0.10 -0.04 1.41 1.25 2ctqA19 LEU 46 H -0.04 0.23 -0.46 -0.55 8.37 7.55 2ctqA19 LEU 46 HA 0.01 0.03 0.55 -0.75 4.35 4.18 2ctqA19 LEU 46 HB2 -0.04 0.09 0.20 -0.04 1.64 1.85 2ctqA19 LEU 46 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 2ctqA19 LEU 46 HG -0.07 0.14 0.12 -0.04 1.64 1.79 2ctqA19 LEU 46 HD13 -0.05 -0.05 0.01 -0.04 0.93 0.80 2ctqA19 LEU 46 HD23 -0.21 -0.03 0.02 -0.04 0.89 0.63 2ctqA19 GLU 47 H 0.00 0.56 -0.06 -0.55 8.60 8.56 2ctqA19 GLU 47 HA 0.03 -0.01 0.38 -0.75 4.29 3.94 2ctqA19 GLU 47 HB2 0.01 0.10 0.15 -0.04 2.09 2.31 2ctqA19 GLU 47 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 2ctqA19 GLU 47 HG2 -0.00 0.17 0.10 -0.04 2.34 2.57 2ctqA19 GLU 47 HG3 0.00 -0.05 0.01 -0.04 2.34 2.25 2ctqA19 CYS 48 H 0.04 0.30 -0.55 -0.55 8.50 7.74 2ctqA19 CYS 48 HA 0.03 0.17 0.82 -0.75 4.58 4.84 2ctqA19 CYS 48 HB2 0.01 -0.02 -0.04 -0.04 2.97 2.88 2ctqA19 CYS 48 HB3 0.04 0.04 0.06 -0.04 2.97 3.06 2ctqA19 HIS 49 H 0.11 0.41 -0.49 -0.55 8.41 7.90 2ctqA19 HIS 49 HA -0.21 0.15 0.50 -0.75 4.63 4.31 2ctqA19 HIS 49 HB2 -0.11 0.15 0.30 -0.04 3.26 3.56 2ctqA19 HIS 49 HB3 -0.12 -0.21 0.04 -0.04 3.20 2.87 2ctqA19 HIS 49 HD2 -0.28 0.10 -0.14 -0.04 6.97 6.60 2ctqA19 HIS 49 HE1 -0.24 -0.01 0.03 -0.04 7.75 7.48 2ctqA19 PRO 50 HA -0.05 0.17 0.30 -0.51 4.44 4.35 2ctqA19 PRO 50 HB2 -0.13 0.05 -0.06 -0.04 2.28 2.10 2ctqA19 PRO 50 HB3 -0.12 -0.00 0.04 -0.04 2.02 1.89 2ctqA19 PRO 50 HG2 -0.54 -0.08 0.13 -0.04 2.03 1.49 2ctqA19 PRO 50 HG3 -0.46 0.06 0.10 -0.04 2.03 1.69 2ctqA19 PRO 50 HD2 -2.00 0.08 0.23 -0.04 3.68 1.95 2ctqA19 PRO 50 HD3 -0.65 0.27 0.18 -0.04 3.65 3.41 2ctqA19 ASP 51 H -0.10 0.14 -0.05 -0.55 8.40 7.85 2ctqA19 ASP 51 HA -0.02 0.06 0.28 -0.75 4.63 4.20 2ctqA19 ASP 51 HB2 0.07 -0.01 0.08 -0.04 2.71 2.81 2ctqA19 ASP 51 HB3 0.17 -0.02 0.01 -0.04 2.70 2.82 2ctqA19 LYS 52 H 0.07 0.02 -0.57 -0.55 8.42 7.38 2ctqA19 LYS 52 HA -0.20 0.00 0.34 -0.75 4.32 3.71 2ctqA19 LYS 52 HB2 -0.02 0.23 0.03 -0.04 1.87 2.06 2ctqA19 LYS 52 HB3 -0.61 -0.02 -0.03 -0.04 1.79 1.08 2ctqA19 LYS 52 HG2 -0.11 -0.12 -0.01 -0.04 1.46 1.18 2ctqA19 LYS 52 HG3 -0.04 0.15 0.04 -0.04 1.46 1.56 2ctqA19 LYS 52 HD2 -0.13 0.00 0.01 -0.04 1.69 1.53 2ctqA19 LYS 52 HD3 -0.17 -0.00 0.02 -0.04 1.68 1.48 2ctqA19 LYS 52 HE2 -0.12 0.03 -0.00 -0.04 2.99 2.86 2ctqA19 LYS 52 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2ctqA19 HIS 53 H 0.02 0.30 -0.27 -0.55 8.41 7.91 2ctqA19 HIS 53 HA -0.01 0.19 0.94 -0.75 4.63 5.00 2ctqA19 HIS 53 HB2 -0.01 -0.01 0.25 -0.04 3.26 3.45 2ctqA19 HIS 53 HB3 -0.01 -0.07 0.14 -0.04 3.20 3.22 2ctqA19 HIS 53 HD2 -0.01 0.19 -0.02 -0.04 6.97 7.09 2ctqA19 HIS 53 HE1 -0.01 -0.09 -0.04 -0.04 7.75 7.57 2ctqA19 PRO 54 HA 0.00 0.08 0.34 -0.51 4.44 4.35 2ctqA19 PRO 54 HB2 -0.00 -0.04 0.03 -0.04 2.28 2.23 2ctqA19 PRO 54 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 2ctqA19 PRO 54 HG2 -0.00 -0.03 -0.04 -0.04 2.03 1.91 2ctqA19 PRO 54 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2ctqA19 PRO 54 HD2 -0.01 0.07 0.11 -0.04 3.68 3.81 2ctqA19 PRO 54 HD3 -0.04 0.49 -0.31 -0.04 3.65 3.76 2ctqA19 GLU 55 H 0.05 0.02 -0.79 -0.55 8.60 7.33 2ctqA19 GLU 55 HA 0.01 0.10 0.50 -0.75 4.29 4.15 2ctqA19 GLU 55 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 2ctqA19 GLU 55 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 2ctqA19 GLU 55 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 2ctqA19 GLU 55 HG3 0.03 0.04 0.03 -0.04 2.34 2.39 2ctqA19 ASN 56 H 0.04 0.28 -0.07 -0.55 8.53 8.23 2ctqA19 ASN 56 HA 0.00 0.20 0.88 -0.75 4.76 5.09 2ctqA19 ASN 56 HB2 -0.01 -0.18 0.01 -0.04 2.88 2.66 2ctqA19 ASN 56 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 2ctqA19 ASN 56 HD21 -0.03 -0.16 0.03 -0.04 7.03 6.83 2ctqA19 ASN 56 HD22 -0.06 0.09 0.08 -0.04 7.74 7.80 2ctqA19 PRO 57 HA 0.00 0.14 0.41 -0.51 4.44 4.49 2ctqA19 PRO 57 HB2 0.00 0.01 -0.02 -0.04 2.28 2.22 2ctqA19 PRO 57 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 2ctqA19 PRO 57 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.06 2ctqA19 PRO 57 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 2ctqA19 PRO 57 HD2 -0.00 0.05 0.29 -0.04 3.68 3.98 2ctqA19 PRO 57 HD3 0.00 0.37 0.23 -0.04 3.65 4.22 2ctqA19 LYS 58 H -0.00 0.19 -0.04 -0.55 8.42 8.01 2ctqA19 LYS 58 HA -0.00 0.04 0.35 -0.75 4.32 3.95 2ctqA19 LYS 58 HB2 -0.01 0.00 0.05 -0.04 1.87 1.87 2ctqA19 LYS 58 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 2ctqA19 LYS 58 HG2 -0.00 -0.00 0.07 -0.04 1.46 1.48 2ctqA19 LYS 58 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 2ctqA19 LYS 58 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 2ctqA19 LYS 58 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2ctqA19 LYS 58 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2ctqA19 LYS 58 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2ctqA19 ALA 59 H -0.00 0.14 -0.48 -0.55 8.40 7.51 2ctqA19 ALA 59 HA 0.00 0.02 0.33 -0.75 4.34 3.94 2ctqA19 ALA 59 HB3 0.00 0.04 -0.07 -0.04 1.41 1.35 2ctqA19 VAL 60 H -0.00 0.35 -0.19 -0.55 8.24 7.85 2ctqA19 VAL 60 HA 0.02 0.00 0.42 -0.75 4.13 3.82 2ctqA19 VAL 60 HB 0.01 0.14 0.14 -0.04 2.12 2.38 2ctqA19 VAL 60 HG13 0.04 -0.03 -0.04 -0.04 0.97 0.90 2ctqA19 VAL 60 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 2ctqA19 GLU 61 H 0.02 0.40 -0.25 -0.55 8.60 8.22 2ctqA19 GLU 61 HA 0.01 -0.02 0.45 -0.75 4.29 3.99 2ctqA19 GLU 61 HB2 0.00 0.00 0.15 -0.04 2.09 2.21 2ctqA19 GLU 61 HB3 0.00 0.04 0.15 -0.04 1.99 2.14 2ctqA19 GLU 61 HG2 -0.01 -0.05 -0.05 -0.04 2.34 2.19 2ctqA19 GLU 61 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 2ctqA19 THR 62 H 0.02 0.51 0.03 -0.55 8.28 8.29 2ctqA19 THR 62 HA -0.00 -0.06 0.34 -0.75 4.39 3.92 2ctqA19 THR 62 HB 0.04 0.24 0.09 -0.04 4.32 4.64 2ctqA19 THR 62 HG23 0.02 -0.02 0.00 -0.04 1.22 1.18 2ctqA19 PHE 63 H 0.14 0.41 -0.56 -0.55 8.34 7.77 2ctqA19 PHE 63 HA -0.04 0.05 0.51 -0.75 4.62 4.39 2ctqA19 PHE 63 HB2 -0.13 0.16 0.12 -0.04 3.15 3.27 2ctqA19 PHE 63 HB3 -0.09 0.16 0.22 -0.04 3.06 3.31 2ctqA19 PHE 63 HD2 -0.10 0.05 0.04 -0.04 7.28 7.23 2ctqA19 PHE 63 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 2ctqA19 PHE 63 HZ 0.07 -0.02 -0.00 -0.04 7.32 7.33 2ctqA19 GLN 64 H 0.05 0.58 0.08 -0.55 8.47 8.64 2ctqA19 GLN 64 HA -0.21 0.01 0.46 -0.75 4.36 3.87 2ctqA19 GLN 64 HB2 -0.03 0.10 0.24 -0.04 2.15 2.42 2ctqA19 GLN 64 HB3 -0.05 -0.07 0.05 -0.04 2.02 1.90 2ctqA19 GLN 64 HG2 0.07 0.25 0.18 -0.04 2.40 2.85 2ctqA19 GLN 64 HG3 0.02 -0.05 0.03 -0.04 2.39 2.34 2ctqA19 GLN 64 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 2ctqA19 GLN 64 HE22 0.04 -0.02 0.01 -0.04 7.69 7.67 2ctqA19 LYS 65 H -0.06 0.65 -0.06 -0.55 8.42 8.40 2ctqA19 LYS 65 HA -0.13 -0.02 0.40 -0.75 4.32 3.82 2ctqA19 LYS 65 HB2 -0.16 -0.08 0.04 -0.04 1.87 1.62 2ctqA19 LYS 65 HB3 -0.10 -0.01 0.06 -0.04 1.79 1.70 2ctqA19 LYS 65 HG2 -0.04 0.18 0.08 -0.04 1.46 1.65 2ctqA19 LYS 65 HG3 -0.05 0.17 -0.08 -0.04 1.46 1.46 2ctqA19 LYS 65 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 2ctqA19 LYS 65 HD3 -0.08 -0.08 -0.05 -0.04 1.68 1.42 2ctqA19 LYS 65 HE2 -0.03 0.01 -0.37 -0.04 2.99 2.56 2ctqA19 LYS 65 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.82 2ctqA19 LEU 66 H -0.07 0.30 -0.72 -0.55 8.37 7.34 2ctqA19 LEU 66 HA 0.05 0.01 0.49 -0.75 4.35 4.15 2ctqA19 LEU 66 HB2 0.00 0.22 0.29 -0.04 1.64 2.10 2ctqA19 LEU 66 HB3 0.32 -0.06 -0.00 -0.04 1.64 1.86 2ctqA19 LEU 66 HG 0.04 0.11 0.04 -0.04 1.64 1.78 2ctqA19 LEU 66 HD13 0.04 -0.03 -0.20 -0.04 0.93 0.70 2ctqA19 LEU 66 HD23 0.12 -0.03 -0.06 -0.04 0.89 0.89 2ctqA19 GLN 67 H -0.13 0.62 0.06 -0.55 8.47 8.47 2ctqA19 GLN 67 HA -0.29 0.02 0.40 -0.75 4.36 3.73 2ctqA19 GLN 67 HB2 -0.13 -0.06 0.12 -0.04 2.15 2.03 2ctqA19 GLN 67 HB3 -0.31 0.06 0.14 -0.04 2.02 1.88 2ctqA19 GLN 67 HG2 -0.28 0.10 0.20 -0.04 2.40 2.38 2ctqA19 GLN 67 HG3 -0.15 0.02 -0.23 -0.04 2.39 1.99 2ctqA19 GLN 67 HE21 -0.27 0.03 -0.00 -0.04 6.97 6.70 2ctqA19 GLN 67 HE22 -0.05 -0.03 -0.00 -0.04 7.69 7.56 2ctqA19 LYS 68 H -0.12 0.24 -0.76 -0.55 8.42 7.23 2ctqA19 LYS 68 HA -0.08 0.08 0.54 -0.75 4.32 4.10 2ctqA19 LYS 68 HB2 -0.12 0.11 0.15 -0.04 1.87 1.97 2ctqA19 LYS 68 HB3 -0.04 -0.06 -0.02 -0.04 1.79 1.62 2ctqA19 LYS 68 HG2 -0.07 0.04 -0.04 -0.04 1.46 1.35 2ctqA19 LYS 68 HG3 -0.06 -0.01 -0.05 -0.04 1.46 1.30 2ctqA19 LYS 68 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 2ctqA19 LYS 68 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.58 2ctqA19 LYS 68 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2ctqA19 LYS 68 HE3 -0.02 -0.07 0.05 -0.04 2.99 2.91 2ctqA19 ALA 69 H -0.13 0.54 0.05 -0.55 8.40 8.32 2ctqA19 ALA 69 HA 0.08 -0.05 0.32 -0.75 4.34 3.93 2ctqA19 ALA 69 HB3 -0.09 0.05 0.10 -0.04 1.41 1.44 2ctqA19 LYS 70 H -0.19 0.50 -0.42 -0.55 8.42 7.76 2ctqA19 LYS 70 HA -0.20 -0.02 0.30 -0.75 4.32 3.64 2ctqA19 LYS 70 HB2 -0.80 0.09 0.04 -0.04 1.87 1.17 2ctqA19 LYS 70 HB3 -0.59 0.10 0.02 -0.04 1.79 1.29 2ctqA19 LYS 70 HG2 -0.32 -0.05 -0.37 -0.04 1.46 0.69 2ctqA19 LYS 70 HG3 -0.43 -0.05 -0.04 -0.04 1.46 0.90 2ctqA19 LYS 70 HD2 -1.30 0.02 -0.04 -0.04 1.69 0.32 2ctqA19 LYS 70 HD3 -0.83 0.07 -0.00 -0.04 1.68 0.88 2ctqA19 LYS 70 HE2 -0.21 -0.04 -0.09 -0.04 2.99 2.61 2ctqA19 LYS 70 HE3 -0.18 -0.03 -0.04 -0.04 2.99 2.70 2ctqA19 GLU 71 H -0.19 0.43 -0.23 -0.55 8.60 8.07 2ctqA19 GLU 71 HA -0.11 -0.02 0.44 -0.75 4.29 3.85 2ctqA19 GLU 71 HB2 -0.11 0.11 0.16 -0.04 2.09 2.20 2ctqA19 GLU 71 HB3 -0.07 0.08 0.12 -0.04 1.99 2.07 2ctqA19 GLU 71 HG2 -0.04 -0.05 -0.10 -0.04 2.34 2.11 2ctqA19 GLU 71 HG3 -0.06 -0.05 0.06 -0.04 2.34 2.24 2ctqA19 ILE 72 H -0.08 0.60 -0.15 -0.55 8.25 8.07 2ctqA19 ILE 72 HA -0.06 -0.05 0.31 -0.75 4.18 3.63 2ctqA19 ILE 72 HB -0.13 0.08 0.02 -0.04 1.89 1.82 2ctqA19 ILE 72 HG12 0.00 0.24 -0.08 -0.04 1.49 1.61 2ctqA19 ILE 72 HG13 0.13 -0.08 -0.16 -0.04 1.21 1.06 2ctqA19 ILE 72 HG23 -0.45 -0.04 -0.13 -0.04 0.93 0.27 2ctqA19 ILE 72 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 2ctqA19 LEU 73 H -0.12 0.42 -0.55 -0.55 8.37 7.57 2ctqA19 LEU 73 HA -0.09 0.09 0.73 -0.75 4.35 4.32 2ctqA19 LEU 73 HB2 -0.11 0.02 0.11 -0.04 1.64 1.62 2ctqA19 LEU 73 HB3 -0.09 -0.06 -0.10 -0.04 1.64 1.35 2ctqA19 LEU 73 HG -0.20 0.15 -0.12 -0.04 1.64 1.42 2ctqA19 LEU 73 HD13 -0.20 -0.03 -0.21 -0.04 0.93 0.45 2ctqA19 LEU 73 HD23 -0.34 -0.02 -0.14 -0.04 0.89 0.34 2ctqA19 THR 74 H -0.09 0.61 0.20 -0.55 8.28 8.45 2ctqA19 THR 74 HA -0.04 -0.12 0.36 -0.75 4.39 3.84 2ctqA19 THR 74 HB -0.05 -0.08 0.01 -0.04 4.32 4.17 2ctqA19 THR 74 HG23 -0.09 -0.05 0.06 -0.04 1.22 1.10 2ctqA19 ASN 75 H -0.05 0.38 -0.46 -0.55 8.53 7.85 2ctqA19 ASN 75 HA -0.02 0.01 0.66 -0.75 4.76 4.67 2ctqA19 ASN 75 HB2 -0.03 0.41 0.16 -0.04 2.88 3.38 2ctqA19 ASN 75 HB3 -0.01 -0.27 0.03 -0.04 2.79 2.50 2ctqA19 ASN 75 HD21 -0.01 -0.10 0.04 -0.04 7.03 6.92 2ctqA19 ASN 75 HD22 -0.01 0.04 0.02 -0.04 7.74 7.74 2ctqA19 GLU 76 H -0.00 0.17 0.24 -0.55 8.60 8.46 2ctqA19 GLU 76 HA 0.01 0.15 0.39 -0.75 4.29 4.09 2ctqA19 GLU 76 HB2 0.01 0.02 0.06 -0.04 2.09 2.15 2ctqA19 GLU 76 HB3 0.01 0.06 0.16 -0.04 1.99 2.17 2ctqA19 GLU 76 HG2 0.00 -0.02 0.16 -0.04 2.34 2.45 2ctqA19 GLU 76 HG3 0.01 -0.00 -0.04 -0.04 2.34 2.27 2ctqA19 GLU 77 H 0.01 0.04 -0.20 -0.55 8.60 7.91 2ctqA19 GLU 77 HA 0.03 0.09 0.38 -0.75 4.29 4.03 2ctqA19 GLU 77 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2ctqA19 GLU 77 HB3 0.01 -0.06 0.08 -0.04 1.99 1.98 2ctqA19 GLU 77 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 2ctqA19 GLU 77 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 2ctqA19 SER 78 H 0.02 0.08 -0.15 -0.55 8.46 7.86 2ctqA19 SER 78 HA 0.09 0.01 0.44 -0.75 4.49 4.28 2ctqA19 SER 78 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2ctqA19 SER 78 HB3 0.04 -0.05 0.06 -0.04 3.93 3.93 2ctqA19 ARG 79 H -0.00 0.57 0.01 -0.55 8.46 8.48 2ctqA19 ARG 79 HA -0.01 -0.03 0.42 -0.75 4.34 3.96 2ctqA19 ARG 79 HB2 -0.02 0.36 0.23 -0.04 1.90 2.43 2ctqA19 ARG 79 HB3 0.02 -0.06 0.11 -0.04 1.80 1.82 2ctqA19 ARG 79 HG2 0.04 -0.07 -0.13 -0.04 1.67 1.48 2ctqA19 ARG 79 HG3 0.01 -0.11 0.05 -0.04 1.67 1.58 2ctqA19 ARG 79 HD2 0.00 0.18 -0.08 -0.04 3.22 3.28 2ctqA19 ARG 79 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 2ctqA19 ALA 80 H 0.04 0.49 -0.47 -0.55 8.40 7.92 2ctqA19 ALA 80 HA 0.05 -0.03 0.41 -0.75 4.34 4.01 2ctqA19 ALA 80 HB3 0.05 0.07 0.14 -0.04 1.41 1.62 2ctqA19 ARG 81 H 0.13 0.42 0.04 -0.55 8.46 8.50 2ctqA19 ARG 81 HA 0.27 -0.01 0.36 -0.75 4.34 4.21 2ctqA19 ARG 81 HB2 0.30 0.12 0.23 -0.04 1.90 2.51 2ctqA19 ARG 81 HB3 0.70 -0.05 -0.02 -0.04 1.80 2.39 2ctqA19 ARG 81 HG2 0.18 0.01 0.10 -0.04 1.67 1.92 2ctqA19 ARG 81 HG3 0.20 -0.02 0.03 -0.04 1.67 1.83 2ctqA19 ARG 81 HD2 0.59 -0.01 -0.01 -0.04 3.22 3.75 2ctqA19 ARG 81 HD3 0.36 -0.02 0.03 -0.04 3.22 3.55 2ctqA19 TYR 82 H 0.17 0.64 -0.19 -0.55 8.29 8.36 2ctqA19 TYR 82 HA -0.30 -0.05 0.34 -0.75 4.56 3.80 2ctqA19 TYR 82 HB2 -0.90 -0.01 0.03 -0.04 3.06 2.14 2ctqA19 TYR 82 HB3 -0.31 0.23 0.14 -0.04 2.98 3.00 2ctqA19 TYR 82 HD2 -0.82 0.05 -0.01 -0.04 7.15 6.33 2ctqA19 TYR 82 HE2 -0.39 -0.05 -0.02 -0.04 6.85 6.35 2ctqA19 ASP 83 H -0.04 0.60 0.01 -0.55 8.40 8.43 2ctqA19 ASP 83 HA -0.32 -0.10 0.38 -0.75 4.63 3.84 2ctqA19 ASP 83 HB2 0.01 0.26 0.23 -0.04 2.71 3.17 2ctqA19 ASP 83 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.59 2ctqA19 HIS 84 H 0.10 0.53 -0.34 -0.55 8.41 8.16 2ctqA19 HIS 84 HA -0.08 -0.05 0.38 -0.75 4.63 4.13 2ctqA19 HIS 84 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 2ctqA19 HIS 84 HB3 -0.05 0.24 0.17 -0.04 3.20 3.52 2ctqA19 HIS 84 HD2 0.01 0.01 -0.06 -0.04 6.97 6.88 2ctqA19 HIS 84 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2ctqA19 TRP 85 H 0.03 0.62 -0.05 -0.55 7.97 8.01 2ctqA19 TRP 85 HA -0.59 0.01 0.45 -0.75 4.62 3.73 2ctqA19 TRP 85 HB2 -0.75 -0.02 0.11 -0.04 3.23 2.52 2ctqA19 TRP 85 HB3 -0.07 0.17 0.21 -0.04 3.23 3.50 2ctqA19 TRP 85 HD1 -0.57 0.01 -0.02 -0.04 7.22 6.59 2ctqA19 TRP 85 HE1 0.01 0.25 -0.20 -0.04 10.20 10.22 2ctqA19 TRP 85 HE3 -0.22 0.07 -0.16 -0.04 7.59 7.24 2ctqA19 TRP 85 HZ2 0.09 0.30 -0.09 -0.04 7.44 7.70 2ctqA19 TRP 85 HZ3 0.08 -0.04 -0.02 -0.04 7.13 7.10 2ctqA19 TRP 85 HH2 0.12 0.01 -0.05 -0.04 7.19 7.23 2ctqA19 ARG 86 H -0.01 0.43 -0.12 -0.55 8.46 8.21 2ctqA19 ARG 86 HA -0.56 -0.02 0.38 -0.75 4.34 3.38 2ctqA19 ARG 86 HB2 -0.18 0.27 0.23 -0.04 1.90 2.17 2ctqA19 ARG 86 HB3 -0.14 -0.04 0.02 -0.04 1.80 1.60 2ctqA19 ARG 86 HG2 0.25 -0.07 0.02 -0.04 1.67 1.84 2ctqA19 ARG 86 HG3 -0.65 0.04 -0.06 -0.04 1.67 0.95 2ctqA19 ARG 86 HD2 -0.02 -0.11 -0.01 -0.04 3.22 3.04 2ctqA19 ARG 86 HD3 -0.10 0.03 0.02 -0.04 3.22 3.13 2ctqA19 ARG 87 H -0.25 0.48 -0.15 -0.55 8.46 7.99 2ctqA19 ARG 87 HA -0.20 0.00 0.40 -0.75 4.34 3.79 2ctqA19 ARG 87 HB2 -0.23 0.19 0.16 -0.04 1.90 1.98 2ctqA19 ARG 87 HB3 -0.18 -0.02 -0.01 -0.04 1.80 1.55 2ctqA19 ARG 87 HG2 -0.10 -0.03 0.04 -0.04 1.67 1.54 2ctqA19 ARG 87 HG3 -0.11 -0.02 0.03 -0.04 1.67 1.53 2ctqA19 ARG 87 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 2ctqA19 ARG 87 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 2ctqA19 SER 88 H -0.48 0.32 -0.29 -0.55 8.46 7.46 2ctqA19 SER 88 HA -0.30 0.03 0.42 -0.75 4.49 3.89 2ctqA19 SER 88 HB2 -0.61 0.12 0.19 -0.04 3.95 3.61 2ctqA19 SER 88 HB3 -0.38 -0.09 0.07 -0.04 3.93 3.49 2ctqA19 GLN 89 H -0.62 0.32 -0.64 -0.55 8.47 6.98 2ctqA19 GLN 89 HA -0.68 -0.03 0.31 -0.75 4.36 3.21 2ctqA19 GLN 89 HB2 -0.24 0.04 -0.27 -0.04 2.15 1.64 2ctqA19 GLN 89 HB3 -0.21 -0.08 0.19 -0.04 2.02 1.87 2ctqA19 GLN 89 HG2 -0.22 -0.11 0.07 -0.04 2.40 2.10 2ctqA19 GLN 89 HG3 -0.28 0.34 0.11 -0.04 2.39 2.51 2ctqA19 GLN 89 HE21 -0.16 0.10 0.04 -0.04 6.97 6.91 2ctqA19 GLN 89 HE22 -0.10 -0.09 0.01 -0.04 7.69 7.47 2ctqA19 MET 90 H -0.90 0.04 -0.36 -0.55 8.47 6.70 2ctqA19 MET 90 HA -0.16 0.08 0.40 -0.75 4.52 4.08 2ctqA19 MET 90 HB2 0.01 0.09 -0.03 -0.04 2.15 2.18 2ctqA19 MET 90 HB3 0.04 -0.15 0.08 -0.04 2.03 1.96 2ctqA19 MET 90 HG2 -0.18 0.05 0.00 -0.04 2.63 2.46 2ctqA19 MET 90 HG3 -0.54 0.01 -0.05 -0.04 2.56 1.93 2ctqA19 MET 90 HE3 -0.35 0.00 0.00 -0.04 2.10 1.71 2ctqA19 SER 91 H 0.01 0.06 0.17 -0.55 8.46 8.15 2ctqA19 SER 91 HA 0.03 0.10 0.40 -0.75 4.49 4.28 2ctqA19 SER 91 HB2 0.06 -0.09 0.15 -0.04 3.95 4.03 2ctqA19 SER 91 HB3 0.05 -0.00 0.04 -0.04 3.93 3.98 2ctqA19 MET 92 H 0.15 -0.02 -0.05 -0.55 8.47 8.01 2ctqA19 MET 92 HA 0.17 0.12 0.55 -0.75 4.52 4.60 2ctqA19 MET 92 HB2 0.13 -0.01 0.08 -0.04 2.15 2.31 2ctqA19 MET 92 HB3 0.14 -0.04 0.08 -0.04 2.03 2.16 2ctqA19 MET 92 HG2 0.25 0.28 -0.36 -0.04 2.63 2.76 2ctqA19 MET 92 HG3 0.18 -0.04 -0.07 -0.04 2.56 2.58 2ctqA19 MET 92 HE3 0.34 -0.00 -0.05 -0.04 2.10 2.35 2ctqA19 PRO 93 HA 0.39 0.18 0.38 -0.51 4.44 4.89 2ctqA19 PRO 93 HB2 0.05 -0.19 0.11 -0.04 2.28 2.21 2ctqA19 PRO 93 HB3 0.15 0.11 0.14 -0.04 2.02 2.38 2ctqA19 PRO 93 HG2 0.07 -0.09 -0.02 -0.04 2.03 1.95 2ctqA19 PRO 93 HG3 0.09 0.11 0.07 -0.04 2.03 2.25 2ctqA19 PRO 93 HD2 0.13 0.06 0.18 -0.04 3.68 4.01 2ctqA19 PRO 93 HD3 0.15 0.25 0.20 -0.04 3.65 4.21 2ctqA19 PHE 94 H -0.63 0.19 0.16 -0.55 8.34 7.50 2ctqA19 PHE 94 HA -0.97 0.16 0.49 -0.75 4.62 3.55 2ctqA19 PHE 94 HB2 -1.63 0.09 0.09 -0.04 3.15 1.66 2ctqA19 PHE 94 HB3 -0.80 -0.03 0.12 -0.04 3.06 2.31 2ctqA19 PHE 94 HD2 -0.36 0.03 -0.14 -0.04 7.28 6.77 2ctqA19 PHE 94 HE2 0.16 0.05 -0.16 -0.04 7.38 7.38 2ctqA19 PHE 94 HZ 0.10 0.05 -0.08 -0.04 7.32 7.35 2ctqA19 GLN 95 H 0.09 0.10 -0.08 -0.55 8.47 8.03 2ctqA19 GLN 95 HA 0.13 0.07 0.29 -0.75 4.36 4.10 2ctqA19 GLN 95 HB2 0.06 0.06 0.06 -0.04 2.15 2.29 2ctqA19 GLN 95 HB3 0.13 -0.01 0.09 -0.04 2.02 2.19 2ctqA19 GLN 95 HG2 0.04 -0.09 -0.13 -0.04 2.40 2.17 2ctqA19 GLN 95 HG3 0.01 0.06 -0.47 -0.04 2.39 1.95 2ctqA19 GLN 95 HE21 0.01 -0.05 0.02 -0.04 6.97 6.91 2ctqA19 GLN 95 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.67 2ctqA19 GLN 96 H -0.05 0.11 -0.95 -0.55 8.47 7.04 2ctqA19 GLN 96 HA -0.03 0.13 0.62 -0.75 4.36 4.32 2ctqA19 GLN 96 HB2 0.04 -0.04 -0.05 -0.04 2.15 2.07 2ctqA19 GLN 96 HB3 0.09 0.10 -0.05 -0.04 2.02 2.11 2ctqA19 GLN 96 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.26 2ctqA19 GLN 96 HG3 0.02 -0.01 -0.07 -0.04 2.39 2.29 2ctqA19 GLN 96 HE21 0.05 -0.01 -0.07 -0.04 6.97 6.89 2ctqA19 GLN 96 HE22 0.06 0.01 -0.03 -0.04 7.69 7.70 2ctqA19 TRP 97 H 0.03 0.26 -0.00 -0.55 7.97 7.71 2ctqA19 TRP 97 HA -0.07 0.03 0.28 -0.75 4.62 4.10 2ctqA19 TRP 97 HB2 -0.09 0.05 0.12 -0.04 3.23 3.26 2ctqA19 TRP 97 HB3 -0.63 0.02 0.08 -0.04 3.23 2.66 2ctqA19 TRP 97 HD1 0.10 -0.01 -0.01 -0.04 7.22 7.25 2ctqA19 TRP 97 HE1 0.11 0.02 -0.05 -0.04 10.20 10.24 2ctqA19 TRP 97 HE3 -0.31 -0.04 -0.14 -0.04 7.59 7.06 2ctqA19 TRP 97 HZ2 0.18 0.01 -0.05 -0.04 7.44 7.54 2ctqA19 TRP 97 HZ3 0.31 -0.07 -0.15 -0.04 7.13 7.18 2ctqA19 TRP 97 HH2 0.20 -0.01 -0.03 -0.04 7.19 7.31 2ctqA19 GLU 98 H -0.42 0.38 -0.49 -0.55 8.60 7.53 2ctqA19 GLU 98 HA -0.43 0.02 0.28 -0.75 4.29 3.41 2ctqA19 GLU 98 HB2 -0.23 0.13 -0.02 -0.04 2.09 1.93 2ctqA19 GLU 98 HB3 -0.16 0.01 -0.05 -0.04 1.99 1.74 2ctqA19 GLU 98 HG2 -0.10 -0.01 -0.02 -0.04 2.34 2.17 2ctqA19 GLU 98 HG3 -0.68 -0.01 -0.05 -0.04 2.34 1.56 2ctqA19 ALA 99 H -0.16 0.26 -0.09 -0.55 8.40 7.86 2ctqA19 ALA 99 HA -0.12 -0.02 0.44 -0.75 4.34 3.89 2ctqA19 ALA 99 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 2ctqA19 LEU 100 H -0.13 0.50 -0.16 -0.55 8.37 8.03 2ctqA19 LEU 100 HA -0.07 -0.09 0.23 -0.75 4.35 3.66 2ctqA19 LEU 100 HB2 -0.10 0.07 0.02 -0.04 1.64 1.59 2ctqA19 LEU 100 HB3 -0.03 0.00 -0.03 -0.04 1.64 1.53 2ctqA19 LEU 100 HG 0.00 0.00 -0.09 -0.04 1.64 1.51 2ctqA19 LEU 100 HD13 0.14 -0.03 -0.14 -0.04 0.93 0.87 2ctqA19 LEU 100 HD23 0.02 -0.00 0.05 -0.04 0.89 0.91 2ctqA19 ASN 101 H -0.37 0.28 -0.82 -0.55 8.53 7.07 2ctqA19 ASN 101 HA -0.27 0.09 0.68 -0.75 4.76 4.50 2ctqA19 ASN 101 HB2 -0.96 -0.09 -0.00 -0.04 2.88 1.78 2ctqA19 ASN 101 HB3 -0.62 0.11 0.15 -0.04 2.79 2.39 2ctqA19 ASN 101 HD21 -0.26 0.05 -0.25 -0.04 7.03 6.53 2ctqA19 ASN 101 HD22 -0.19 -0.09 -0.15 -0.04 7.74 7.28 2ctqA19 ASP 102 H -0.24 0.48 0.20 -0.55 8.40 8.29 2ctqA19 ASP 102 HA -0.12 -0.06 0.36 -0.75 4.63 4.05 2ctqA19 ASP 102 HB2 -0.13 0.03 0.14 -0.04 2.71 2.71 2ctqA19 ASP 102 HB3 -0.10 -0.11 0.20 -0.04 2.70 2.65 2ctqA19 SER 103 H -0.09 0.23 -0.01 -0.55 8.46 8.05 2ctqA19 SER 103 HA -0.05 -0.05 0.41 -0.75 4.49 4.04 2ctqA19 SER 103 HB2 -0.05 -0.09 0.06 -0.04 3.95 3.83 2ctqA19 SER 103 HB3 -0.05 0.19 -0.14 -0.04 3.93 3.89 2ctqA19 VAL 104 H -0.04 0.02 0.16 -0.55 8.24 7.83 2ctqA19 VAL 104 HA -0.04 0.20 0.48 -0.75 4.13 4.02 2ctqA19 VAL 104 HB -0.03 0.01 0.13 -0.04 2.12 2.19 2ctqA19 VAL 104 HG13 -0.02 -0.06 0.04 -0.04 0.97 0.89 2ctqA19 VAL 104 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.90 2ctqA19 LYS 105 H -0.03 -0.00 -0.13 -0.55 8.42 7.71 2ctqA19 LYS 105 HA -0.01 0.16 0.92 -0.75 4.32 4.63 2ctqA19 LYS 105 HB2 -0.01 -0.07 -0.03 -0.04 1.87 1.72 2ctqA19 LYS 105 HB3 -0.01 0.02 0.01 -0.04 1.79 1.76 2ctqA19 LYS 105 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.48 2ctqA19 LYS 105 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2ctqA19 LYS 105 HD2 -0.01 0.29 -0.26 -0.04 1.69 1.68 2ctqA19 LYS 105 HD3 -0.00 -0.08 -0.03 -0.04 1.68 1.53 2ctqA19 LYS 105 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.83 2ctqA19 LYS 105 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 2ctqA19 THR 106 H -0.01 0.08 0.09 -0.55 8.28 7.89 2ctqA19 THR 106 HA -0.02 0.07 0.29 -0.75 4.39 3.98 2ctqA19 THR 106 HB 0.01 0.05 0.03 -0.04 4.32 4.37 2ctqA19 THR 106 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2ctqA19 SER 107 H -0.01 0.06 0.10 -0.55 8.46 8.07 2ctqA19 SER 107 HA -0.01 0.20 0.84 -0.75 4.49 4.77 2ctqA19 SER 107 HB2 -0.02 -0.06 -0.04 -0.04 3.95 3.79 2ctqA19 SER 107 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 2ctqA19 GLY 108 H -0.00 0.13 0.11 -0.55 8.43 8.12 2ctqA19 GLY 108 HA2 0.01 0.21 0.79 -0.51 4.01 4.51 2ctqA19 GLY 108 HA3 0.00 0.02 0.25 -0.51 4.01 3.77 2ctqA19 PRO 109 HA 0.01 0.03 0.40 -0.51 4.44 4.37 2ctqA19 PRO 109 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 2ctqA19 PRO 109 HB3 0.02 0.02 0.05 -0.04 2.02 2.08 2ctqA19 PRO 109 HG2 0.02 0.01 0.13 -0.04 2.03 2.15 2ctqA19 PRO 109 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2ctqA19 PRO 109 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2ctqA19 PRO 109 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 2ctqA19 SER 110 H 0.00 0.17 0.14 -0.55 8.46 8.22 2ctqA19 SER 110 HA 0.00 0.11 0.77 -0.75 4.49 4.61 2ctqA19 SER 110 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 2ctqA19 SER 110 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.84 2ctqA19 SER 111 H 0.01 0.23 0.10 -0.55 8.46 8.25 2ctqA19 SER 111 HA 0.01 0.07 0.40 -0.75 4.49 4.20 2ctqA19 SER 111 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 2ctqA19 SER 111 HB3 0.01 0.06 0.05 -0.04 3.93 4.00 2ctqA19 GLY 112 H 0.00 -0.01 -0.13 -0.55 8.43 7.74 2ctqA19 GLY 112 HA2 0.00 0.04 0.09 -0.51 4.01 3.63 2ctqA19 GLY 112 HA3 0.00 0.27 0.59 -0.51 4.01 4.36