============================================================================= 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 9.246 2.742 -19.076 -99.200 -91.000 TYR 22 0.840 -6.313 3.322 -1.743 -99.200 -91.000 TYR 23 0.840 -10.528 -2.781 -5.938 -99.200 -91.000 PHE 41 1.000 1.044 -6.174 1.153 -99.200 -91.000 HIS 49 0.900 10.859 -4.965 1.863 -99.200 -91.000 HIS 53 0.900 14.744 -5.343 -4.918 -99.200 -91.000 PHE 63 1.000 6.808 -2.114 2.156 -99.200 -91.000 TYR 82 0.840 -10.835 2.157 -3.207 -99.200 -91.000 HIS 84 0.900 -20.173 6.626 0.956 -99.200 -91.000 TRP 85 1.040 -12.624 9.583 -2.081 -99.200 -91.000 TRP6 85 1.020 -11.467 8.811 -3.986 -99.200 -91.000 PHE 94 1.000 -10.500 5.506 1.557 -99.200 -91.000 TRP 97 1.040 -14.104 11.319 3.073 -99.200 -91.000 TRP6 97 1.020 -15.109 9.197 3.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctqA17 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.63 2ctqA17 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2ctqA17 SER 2 H 0.00 0.18 0.06 -0.55 8.46 8.16 2ctqA17 SER 2 HA 0.00 0.05 0.55 -0.75 4.49 4.34 2ctqA17 SER 2 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.81 2ctqA17 SER 2 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 2ctqA17 SER 3 H 0.00 0.21 0.05 -0.55 8.46 8.18 2ctqA17 SER 3 HA 0.00 0.06 0.55 -0.75 4.49 4.36 2ctqA17 SER 3 HB2 0.00 0.02 0.05 -0.04 3.95 3.99 2ctqA17 SER 3 HB3 0.00 0.11 -0.20 -0.04 3.93 3.81 2ctqA17 GLY 4 H 0.00 0.24 0.17 -0.55 8.43 8.30 2ctqA17 GLY 4 HA2 0.00 0.15 0.80 -0.51 4.01 4.45 2ctqA17 GLY 4 HA3 0.00 0.04 0.32 -0.51 4.01 3.87 2ctqA17 SER 5 H 0.01 0.08 0.14 -0.55 8.46 8.14 2ctqA17 SER 5 HA 0.00 0.11 0.51 -0.75 4.49 4.36 2ctqA17 SER 5 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 2ctqA17 SER 5 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 2ctqA17 SER 6 H 0.00 0.14 0.20 -0.55 8.46 8.26 2ctqA17 SER 6 HA 0.01 0.19 0.92 -0.75 4.49 4.86 2ctqA17 SER 6 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 2ctqA17 SER 6 HB3 0.00 -0.00 0.07 -0.04 3.93 3.96 2ctqA17 GLY 7 H 0.01 0.13 0.11 -0.55 8.43 8.14 2ctqA17 GLY 7 HA2 0.01 0.24 0.89 -0.51 4.01 4.63 2ctqA17 GLY 7 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 2ctqA17 MET 8 H 0.01 0.04 0.09 -0.55 8.47 8.07 2ctqA17 MET 8 HA 0.01 0.24 0.95 -0.75 4.52 4.97 2ctqA17 MET 8 HB2 0.01 -0.05 0.15 -0.04 2.15 2.22 2ctqA17 MET 8 HB3 0.01 0.03 0.03 -0.04 2.03 2.06 2ctqA17 MET 8 HG2 0.00 0.05 -0.04 -0.04 2.63 2.60 2ctqA17 MET 8 HG3 0.01 -0.05 -0.45 -0.04 2.56 2.03 2ctqA17 MET 8 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 2ctqA17 ASP 9 H 0.01 0.14 0.14 -0.55 8.40 8.14 2ctqA17 ASP 9 HA 0.01 0.12 0.69 -0.75 4.63 4.69 2ctqA17 ASP 9 HB2 0.01 0.09 -0.20 -0.04 2.71 2.56 2ctqA17 ASP 9 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 2ctqA17 ALA 10 H 0.01 0.21 0.05 -0.55 8.40 8.12 2ctqA17 ALA 10 HA 0.01 0.23 0.84 -0.75 4.34 4.67 2ctqA17 ALA 10 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2ctqA17 ILE 11 H 0.01 0.13 -0.40 -0.55 8.25 7.44 2ctqA17 ILE 11 HA 0.02 0.19 0.93 -0.75 4.18 4.55 2ctqA17 ILE 11 HB 0.01 -0.01 0.10 -0.04 1.89 1.96 2ctqA17 ILE 11 HG12 0.01 -0.19 -0.13 -0.04 1.49 1.14 2ctqA17 ILE 11 HG13 0.01 0.04 -0.01 -0.04 1.21 1.20 2ctqA17 ILE 11 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2ctqA17 ILE 11 HD13 0.01 0.03 -0.04 -0.04 0.88 0.83 2ctqA17 LEU 12 H 0.02 0.32 0.20 -0.55 8.37 8.37 2ctqA17 LEU 12 HA 0.03 0.13 0.65 -0.75 4.35 4.41 2ctqA17 LEU 12 HB2 0.08 -0.10 0.07 -0.04 1.64 1.65 2ctqA17 LEU 12 HB3 0.04 0.11 0.00 -0.04 1.64 1.75 2ctqA17 LEU 12 HG 0.03 -0.06 -0.32 -0.04 1.64 1.26 2ctqA17 LEU 12 HD13 0.04 0.05 -0.06 -0.04 0.93 0.93 2ctqA17 LEU 12 HD23 0.05 0.02 -0.08 -0.04 0.89 0.83 2ctqA17 ASN 13 H 0.07 0.18 0.09 -0.55 8.53 8.32 2ctqA17 ASN 13 HA 0.04 0.24 0.89 -0.75 4.76 5.18 2ctqA17 ASN 13 HB2 0.04 0.02 0.20 -0.04 2.88 3.11 2ctqA17 ASN 13 HB3 0.03 0.02 -0.02 -0.04 2.79 2.78 2ctqA17 ASN 13 HD21 0.06 0.01 0.07 -0.04 7.03 7.13 2ctqA17 ASN 13 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 2ctqA17 TYR 14 H 0.12 0.17 -0.19 -0.55 8.29 7.84 2ctqA17 TYR 14 HA 0.01 0.17 0.79 -0.75 4.56 4.77 2ctqA17 TYR 14 HB2 0.00 0.07 -0.12 -0.04 3.06 2.97 2ctqA17 TYR 14 HB3 0.00 -0.04 0.03 -0.04 2.98 2.93 2ctqA17 TYR 14 HD2 0.00 0.02 -0.12 -0.04 7.15 7.02 2ctqA17 TYR 14 HE2 0.00 -0.00 -0.07 -0.04 6.85 6.74 2ctqA17 ARG 15 H -0.52 0.23 0.03 -0.55 8.46 7.65 2ctqA17 ARG 15 HA -0.17 0.11 0.83 -0.75 4.34 4.35 2ctqA17 ARG 15 HB2 -0.13 -0.02 0.07 -0.04 1.90 1.78 2ctqA17 ARG 15 HB3 -0.10 0.08 0.02 -0.04 1.80 1.76 2ctqA17 ARG 15 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 2ctqA17 ARG 15 HG3 -0.04 -0.11 -0.55 -0.04 1.67 0.93 2ctqA17 ARG 15 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.06 2ctqA17 ARG 15 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 2ctqA17 SER 16 H -0.20 0.11 0.06 -0.55 8.46 7.89 2ctqA17 SER 16 HA -0.22 0.18 0.68 -0.75 4.49 4.38 2ctqA17 SER 16 HB2 0.09 -0.00 0.02 -0.04 3.95 4.02 2ctqA17 SER 16 HB3 0.04 0.01 -0.05 -0.04 3.93 3.89 2ctqA17 GLU 17 H -0.01 0.20 0.08 -0.55 8.60 8.33 2ctqA17 GLU 17 HA -0.00 0.09 0.65 -0.75 4.29 4.28 2ctqA17 GLU 17 HB2 0.01 0.01 -0.07 -0.04 2.09 2.00 2ctqA17 GLU 17 HB3 -0.02 0.13 -0.16 -0.04 1.99 1.89 2ctqA17 GLU 17 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.22 2ctqA17 GLU 17 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 2ctqA17 ASP 18 H 0.02 0.17 0.06 -0.55 8.40 8.11 2ctqA17 ASP 18 HA 0.03 0.12 0.65 -0.75 4.63 4.68 2ctqA17 ASP 18 HB2 0.03 -0.01 0.12 -0.04 2.71 2.80 2ctqA17 ASP 18 HB3 0.03 0.05 -0.09 -0.04 2.70 2.65 2ctqA17 THR 19 H 0.05 0.23 0.15 -0.55 8.28 8.15 2ctqA17 THR 19 HA 0.06 0.10 0.66 -0.75 4.39 4.46 2ctqA17 THR 19 HB 0.09 -0.11 0.06 -0.04 4.32 4.32 2ctqA17 THR 19 HG23 0.05 0.04 -0.02 -0.04 1.22 1.24 2ctqA17 GLU 20 H 0.09 0.25 0.17 -0.55 8.60 8.56 2ctqA17 GLU 20 HA 0.07 0.09 0.24 -0.75 4.29 3.94 2ctqA17 GLU 20 HB2 0.17 -0.01 0.03 -0.04 2.09 2.23 2ctqA17 GLU 20 HB3 0.16 -0.03 0.08 -0.04 1.99 2.16 2ctqA17 GLU 20 HG2 0.09 0.01 0.05 -0.04 2.34 2.45 2ctqA17 GLU 20 HG3 0.07 0.05 0.06 -0.04 2.34 2.48 2ctqA17 ASP 21 H 0.15 -0.03 -0.72 -0.55 8.40 7.26 2ctqA17 ASP 21 HA 0.33 -0.00 0.34 -0.75 4.63 4.54 2ctqA17 ASP 21 HB2 0.15 0.09 0.08 -0.04 2.71 2.98 2ctqA17 ASP 21 HB3 0.22 -0.10 0.03 -0.04 2.70 2.81 2ctqA17 TYR 22 H 0.64 0.13 0.24 -0.55 8.29 8.74 2ctqA17 TYR 22 HA -0.02 0.14 0.46 -0.75 4.56 4.38 2ctqA17 TYR 22 HB2 -0.41 -0.03 0.14 -0.04 3.06 2.72 2ctqA17 TYR 22 HB3 -0.44 0.05 0.02 -0.04 2.98 2.57 2ctqA17 TYR 22 HD2 -0.02 0.07 0.08 -0.04 7.15 7.24 2ctqA17 TYR 22 HE2 0.13 0.00 -0.04 -0.04 6.85 6.91 2ctqA17 TYR 23 H 0.32 0.05 -0.26 -0.55 8.29 7.85 2ctqA17 TYR 23 HA -0.01 0.09 0.34 -0.75 4.56 4.23 2ctqA17 TYR 23 HB2 0.08 -0.07 0.01 -0.04 3.06 3.04 2ctqA17 TYR 23 HB3 0.03 0.25 -0.03 -0.04 2.98 3.20 2ctqA17 TYR 23 HD2 0.04 -0.02 -0.23 -0.04 7.15 6.89 2ctqA17 TYR 23 HE2 0.02 0.10 -0.33 -0.04 6.85 6.60 2ctqA17 THR 24 H 0.18 0.17 -0.45 -0.55 8.28 7.63 2ctqA17 THR 24 HA 0.10 0.11 0.55 -0.75 4.39 4.40 2ctqA17 THR 24 HB 0.10 0.26 0.11 -0.04 4.32 4.76 2ctqA17 THR 24 HG23 0.06 -0.01 0.02 -0.04 1.22 1.25 2ctqA17 LEU 25 H 0.05 0.44 -0.12 -0.55 8.37 8.19 2ctqA17 LEU 25 HA 0.02 0.04 0.33 -0.75 4.35 3.99 2ctqA17 LEU 25 HB2 -0.06 0.05 0.05 -0.04 1.64 1.64 2ctqA17 LEU 25 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 2ctqA17 LEU 25 HG -0.03 0.15 -0.00 -0.04 1.64 1.71 2ctqA17 LEU 25 HD13 -0.32 -0.04 -0.04 -0.04 0.93 0.48 2ctqA17 LEU 25 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 2ctqA17 LEU 26 H 0.02 0.19 -0.40 -0.55 8.37 7.62 2ctqA17 LEU 26 HA 0.08 0.22 0.66 -0.75 4.35 4.55 2ctqA17 LEU 26 HB2 0.01 -0.06 -0.05 -0.04 1.64 1.49 2ctqA17 LEU 26 HB3 0.08 0.01 0.04 -0.04 1.64 1.73 2ctqA17 LEU 26 HG -0.05 0.04 -0.06 -0.04 1.64 1.53 2ctqA17 LEU 26 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 2ctqA17 LEU 26 HD23 0.15 0.03 -0.06 -0.04 0.89 0.97 2ctqA17 GLY 27 H 0.06 0.15 -0.63 -0.55 8.43 7.46 2ctqA17 GLY 27 HA2 0.06 -0.01 0.37 -0.51 4.01 3.93 2ctqA17 GLY 27 HA3 0.05 0.01 0.37 -0.51 4.01 3.93 2ctqA17 CYS 28 H 0.08 0.17 -0.28 -0.55 8.50 7.92 2ctqA17 CYS 28 HA 0.08 0.16 0.81 -0.75 4.58 4.87 2ctqA17 CYS 28 HB2 0.07 -0.12 0.09 -0.04 2.97 2.97 2ctqA17 CYS 28 HB3 0.05 0.09 -0.12 -0.04 2.97 2.95 2ctqA17 ASP 29 H 0.13 0.13 0.16 -0.55 8.40 8.26 2ctqA17 ASP 29 HA 0.15 0.22 0.73 -0.75 4.63 4.97 2ctqA17 ASP 29 HB2 0.04 0.13 -0.19 -0.04 2.71 2.65 2ctqA17 ASP 29 HB3 0.03 -0.16 0.03 -0.04 2.70 2.56 2ctqA17 GLU 30 H -0.13 0.17 0.14 -0.55 8.60 8.23 2ctqA17 GLU 30 HA 0.21 0.15 0.41 -0.75 4.29 4.30 2ctqA17 GLU 30 HB2 0.01 0.07 0.06 -0.04 2.09 2.19 2ctqA17 GLU 30 HB3 -0.17 -0.00 0.12 -0.04 1.99 1.89 2ctqA17 GLU 30 HG2 -0.01 0.07 -0.23 -0.04 2.34 2.13 2ctqA17 GLU 30 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.29 2ctqA17 LEU 31 H 0.02 -0.03 -0.19 -0.55 8.37 7.61 2ctqA17 LEU 31 HA 0.02 0.10 0.39 -0.75 4.35 4.11 2ctqA17 LEU 31 HB2 0.02 -0.08 0.05 -0.04 1.64 1.59 2ctqA17 LEU 31 HB3 0.02 0.03 -0.06 -0.04 1.64 1.59 2ctqA17 LEU 31 HG 0.00 -0.03 0.00 -0.04 1.64 1.57 2ctqA17 LEU 31 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2ctqA17 LEU 31 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2ctqA17 SER 32 H 0.06 -0.06 -0.31 -0.55 8.46 7.61 2ctqA17 SER 32 HA 0.04 -0.02 0.42 -0.75 4.49 4.17 2ctqA17 SER 32 HB2 0.08 -0.05 0.16 -0.04 3.95 4.09 2ctqA17 SER 32 HB3 0.05 0.01 -0.02 -0.04 3.93 3.93 2ctqA17 SER 33 H 0.03 0.03 0.22 -0.55 8.46 8.19 2ctqA17 SER 33 HA 0.02 0.33 0.73 -0.75 4.49 4.82 2ctqA17 SER 33 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 2ctqA17 SER 33 HB3 0.02 -0.08 0.18 -0.04 3.93 4.00 2ctqA17 VAL 34 H 0.01 0.26 0.16 -0.55 8.24 8.12 2ctqA17 VAL 34 HA -0.01 0.08 0.33 -0.75 4.13 3.78 2ctqA17 VAL 34 HB -0.01 0.17 0.14 -0.04 2.12 2.38 2ctqA17 VAL 34 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 2ctqA17 VAL 34 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 2ctqA17 GLU 35 H 0.01 0.08 -0.23 -0.55 8.60 7.91 2ctqA17 GLU 35 HA 0.02 0.10 0.35 -0.75 4.29 4.01 2ctqA17 GLU 35 HB2 0.02 -0.06 0.05 -0.04 2.09 2.05 2ctqA17 GLU 35 HB3 0.02 0.06 -0.03 -0.04 1.99 2.00 2ctqA17 GLU 35 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 2ctqA17 GLU 35 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 2ctqA17 GLN 36 H 0.02 0.16 -0.39 -0.55 8.47 7.71 2ctqA17 GLN 36 HA 0.03 0.12 0.64 -0.75 4.36 4.40 2ctqA17 GLN 36 HB2 0.02 -0.01 0.07 -0.04 2.15 2.19 2ctqA17 GLN 36 HB3 0.03 0.01 0.16 -0.04 2.02 2.18 2ctqA17 GLN 36 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.35 2ctqA17 GLN 36 HG3 0.04 0.00 -0.26 -0.04 2.39 2.13 2ctqA17 GLN 36 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 2ctqA17 GLN 36 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 2ctqA17 ILE 37 H 0.02 0.60 0.04 -0.55 8.25 8.36 2ctqA17 ILE 37 HA 0.04 0.03 0.27 -0.75 4.18 3.76 2ctqA17 ILE 37 HB -0.01 -0.01 0.04 -0.04 1.89 1.87 2ctqA17 ILE 37 HG12 0.01 -0.05 -0.09 -0.04 1.49 1.32 2ctqA17 ILE 37 HG13 0.02 0.15 -0.23 -0.04 1.21 1.10 2ctqA17 ILE 37 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 2ctqA17 ILE 37 HD13 -0.04 -0.01 -0.27 -0.04 0.88 0.52 2ctqA17 LEU 38 H 0.03 0.49 -0.33 -0.55 8.37 8.01 2ctqA17 LEU 38 HA 0.12 -0.00 0.33 -0.75 4.35 4.04 2ctqA17 LEU 38 HB2 0.05 0.11 0.07 -0.04 1.64 1.83 2ctqA17 LEU 38 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.65 2ctqA17 LEU 38 HG -0.00 0.03 0.05 -0.04 1.64 1.68 2ctqA17 LEU 38 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2ctqA17 LEU 38 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2ctqA17 ALA 39 H 0.06 0.27 -0.10 -0.55 8.40 8.09 2ctqA17 ALA 39 HA 0.06 -0.02 0.39 -0.75 4.34 4.01 2ctqA17 ALA 39 HB3 0.04 0.02 0.17 -0.04 1.41 1.59 2ctqA17 GLU 40 H 0.06 0.44 -0.10 -0.55 8.60 8.45 2ctqA17 GLU 40 HA 0.04 -0.05 0.36 -0.75 4.29 3.88 2ctqA17 GLU 40 HB2 0.07 0.09 0.09 -0.04 2.09 2.30 2ctqA17 GLU 40 HB3 0.05 0.17 0.04 -0.04 1.99 2.21 2ctqA17 GLU 40 HG2 0.04 -0.06 0.02 -0.04 2.34 2.30 2ctqA17 GLU 40 HG3 0.04 0.00 -0.06 -0.04 2.34 2.28 2ctqA17 PHE 41 H 0.19 0.64 -0.21 -0.55 8.34 8.40 2ctqA17 PHE 41 HA 0.01 0.02 0.42 -0.75 4.62 4.31 2ctqA17 PHE 41 HB2 -0.02 -0.08 0.08 -0.04 3.15 3.09 2ctqA17 PHE 41 HB3 -0.00 0.19 0.24 -0.04 3.06 3.45 2ctqA17 PHE 41 HD2 -0.01 0.02 -0.04 -0.04 7.28 7.21 2ctqA17 PHE 41 HE2 -0.04 -0.08 -0.40 -0.04 7.38 6.83 2ctqA17 PHE 41 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.16 2ctqA17 LYS 42 H 0.05 0.65 -0.01 -0.55 8.42 8.55 2ctqA17 LYS 42 HA -0.45 0.00 0.43 -0.75 4.32 3.55 2ctqA17 LYS 42 HB2 -0.00 0.18 0.26 -0.04 1.87 2.27 2ctqA17 LYS 42 HB3 -0.04 -0.07 0.02 -0.04 1.79 1.65 2ctqA17 LYS 42 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 2ctqA17 LYS 42 HG3 0.16 0.04 0.01 -0.04 1.46 1.63 2ctqA17 LYS 42 HD2 0.09 -0.02 -0.20 -0.04 1.69 1.52 2ctqA17 LYS 42 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.65 2ctqA17 LYS 42 HE2 0.14 0.00 -0.05 -0.04 2.99 3.04 2ctqA17 LYS 42 HE3 0.08 -0.03 -0.06 -0.04 2.99 2.94 2ctqA17 VAL 43 H -0.04 0.61 0.04 -0.55 8.24 8.30 2ctqA17 VAL 43 HA -0.03 -0.02 0.42 -0.75 4.13 3.74 2ctqA17 VAL 43 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 2ctqA17 VAL 43 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 2ctqA17 VAL 43 HG23 0.00 0.06 0.11 -0.04 0.95 1.09 2ctqA17 ARG 44 H -0.05 0.62 -0.23 -0.55 8.46 8.26 2ctqA17 ARG 44 HA -0.01 -0.02 0.45 -0.75 4.34 4.00 2ctqA17 ARG 44 HB2 0.00 0.13 0.18 -0.04 1.90 2.17 2ctqA17 ARG 44 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 2ctqA17 ARG 44 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 2ctqA17 ARG 44 HG3 0.01 -0.10 0.01 -0.04 1.67 1.55 2ctqA17 ARG 44 HD2 0.06 0.04 -0.18 -0.04 3.22 3.09 2ctqA17 ARG 44 HD3 0.05 0.08 -0.06 -0.04 3.22 3.24 2ctqA17 ALA 45 H -0.18 0.35 -0.43 -0.55 8.40 7.60 2ctqA17 ALA 45 HA 0.07 0.09 0.48 -0.75 4.34 4.23 2ctqA17 ALA 45 HB3 -0.18 0.02 0.09 -0.04 1.41 1.30 2ctqA17 LEU 46 H -0.05 0.54 -0.03 -0.55 8.37 8.29 2ctqA17 LEU 46 HA 0.03 0.00 0.48 -0.75 4.35 4.11 2ctqA17 LEU 46 HB2 -0.02 0.07 0.18 -0.04 1.64 1.82 2ctqA17 LEU 46 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 2ctqA17 LEU 46 HG -0.05 0.10 0.03 -0.04 1.64 1.68 2ctqA17 LEU 46 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2ctqA17 LEU 46 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.69 2ctqA17 GLU 47 H -0.01 0.56 -0.02 -0.55 8.60 8.58 2ctqA17 GLU 47 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 2ctqA17 GLU 47 HB2 -0.03 0.11 0.12 -0.04 2.09 2.25 2ctqA17 GLU 47 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.83 2ctqA17 GLU 47 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.28 2ctqA17 GLU 47 HG3 -0.01 0.15 0.09 -0.04 2.34 2.53 2ctqA17 CYS 48 H -0.02 0.24 -0.72 -0.55 8.50 7.45 2ctqA17 CYS 48 HA -0.17 0.14 0.82 -0.75 4.58 4.62 2ctqA17 CYS 48 HB2 -0.01 0.24 0.07 -0.04 2.97 3.23 2ctqA17 CYS 48 HB3 -0.01 -0.07 0.17 -0.04 2.97 3.03 2ctqA17 HIS 49 H 0.18 0.37 -0.35 -0.55 8.41 8.06 2ctqA17 HIS 49 HA -0.32 0.18 0.66 -0.75 4.63 4.39 2ctqA17 HIS 49 HB2 -0.10 0.16 0.31 -0.04 3.26 3.59 2ctqA17 HIS 49 HB3 -0.05 -0.23 0.09 -0.04 3.20 2.97 2ctqA17 HIS 49 HD2 -0.30 0.04 -0.16 -0.04 6.97 6.50 2ctqA17 HIS 49 HE1 -0.20 -0.00 0.03 -0.04 7.75 7.53 2ctqA17 PRO 50 HA -0.02 0.21 0.19 -0.51 4.44 4.30 2ctqA17 PRO 50 HB2 -0.07 0.04 -0.07 -0.04 2.28 2.14 2ctqA17 PRO 50 HB3 -0.07 -0.01 -0.05 -0.04 2.02 1.85 2ctqA17 PRO 50 HG2 -0.46 -0.10 0.12 -0.04 2.03 1.55 2ctqA17 PRO 50 HG3 -0.33 0.08 0.08 -0.04 2.03 1.82 2ctqA17 PRO 50 HD2 -2.20 0.07 0.23 -0.04 3.68 1.74 2ctqA17 PRO 50 HD3 -0.79 0.35 0.19 -0.04 3.65 3.36 2ctqA17 ASP 51 H 0.07 0.15 -0.04 -0.55 8.40 8.03 2ctqA17 ASP 51 HA 0.02 0.08 0.34 -0.75 4.63 4.32 2ctqA17 ASP 51 HB2 0.13 -0.00 0.08 -0.04 2.71 2.88 2ctqA17 ASP 51 HB3 0.05 -0.02 0.01 -0.04 2.70 2.70 2ctqA17 LYS 52 H 0.15 -0.01 -0.44 -0.55 8.42 7.56 2ctqA17 LYS 52 HA -0.18 0.07 0.51 -0.75 4.32 3.97 2ctqA17 LYS 52 HB2 -0.10 0.10 0.04 -0.04 1.87 1.87 2ctqA17 LYS 52 HB3 -0.42 0.00 0.01 -0.04 1.79 1.34 2ctqA17 LYS 52 HG2 -0.35 -0.13 -0.03 -0.04 1.46 0.91 2ctqA17 LYS 52 HG3 -0.23 0.05 0.02 -0.04 1.46 1.27 2ctqA17 LYS 52 HD2 -0.19 0.03 0.01 -0.04 1.69 1.49 2ctqA17 LYS 52 HD3 -0.19 -0.02 -0.09 -0.04 1.68 1.34 2ctqA17 LYS 52 HE2 -0.26 -0.02 -0.03 -0.04 2.99 2.64 2ctqA17 LYS 52 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.79 2ctqA17 HIS 53 H 0.07 0.44 -0.28 -0.55 8.41 8.09 2ctqA17 HIS 53 HA -0.01 0.12 0.92 -0.75 4.63 4.90 2ctqA17 HIS 53 HB2 -0.01 0.08 0.16 -0.04 3.26 3.46 2ctqA17 HIS 53 HB3 -0.01 -0.12 0.12 -0.04 3.20 3.15 2ctqA17 HIS 53 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2ctqA17 HIS 53 HE1 -0.02 -0.07 -0.01 -0.04 7.75 7.61 2ctqA17 PRO 54 HA 0.02 0.07 0.47 -0.51 4.44 4.49 2ctqA17 PRO 54 HB2 0.00 -0.06 -0.05 -0.04 2.28 2.13 2ctqA17 PRO 54 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2ctqA17 PRO 54 HG2 -0.01 -0.08 0.00 -0.04 2.03 1.90 2ctqA17 PRO 54 HG3 -0.02 0.08 0.02 -0.04 2.03 2.06 2ctqA17 PRO 54 HD2 -0.04 0.14 -0.09 -0.04 3.68 3.65 2ctqA17 PRO 54 HD3 -0.03 0.23 -0.82 -0.04 3.65 2.98 2ctqA17 GLU 55 H 0.03 0.17 -0.25 -0.55 8.60 8.00 2ctqA17 GLU 55 HA 0.01 0.04 0.31 -0.75 4.29 3.90 2ctqA17 GLU 55 HB2 0.01 0.01 0.08 -0.04 2.09 2.16 2ctqA17 GLU 55 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 2ctqA17 GLU 55 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 2ctqA17 GLU 55 HG3 0.01 -0.00 0.13 -0.04 2.34 2.43 2ctqA17 ASN 56 H 0.04 0.28 -0.82 -0.55 8.53 7.49 2ctqA17 ASN 56 HA 0.02 0.20 0.94 -0.75 4.76 5.17 2ctqA17 ASN 56 HB2 0.02 0.00 0.08 -0.04 2.88 2.95 2ctqA17 ASN 56 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 2ctqA17 ASN 56 HD21 0.02 0.07 0.03 -0.04 7.03 7.11 2ctqA17 ASN 56 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.73 2ctqA17 PRO 57 HA 0.02 0.16 0.47 -0.51 4.44 4.58 2ctqA17 PRO 57 HB2 0.02 0.00 0.01 -0.04 2.28 2.26 2ctqA17 PRO 57 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 2ctqA17 PRO 57 HG2 0.02 -0.05 0.13 -0.04 2.03 2.08 2ctqA17 PRO 57 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2ctqA17 PRO 57 HD2 0.02 0.06 0.29 -0.04 3.68 4.00 2ctqA17 PRO 57 HD3 0.02 0.32 0.21 -0.04 3.65 4.16 2ctqA17 LYS 58 H 0.02 0.19 -0.07 -0.55 8.42 8.01 2ctqA17 LYS 58 HA 0.02 0.06 0.47 -0.75 4.32 4.11 2ctqA17 LYS 58 HB2 0.02 -0.01 0.08 -0.04 1.87 1.93 2ctqA17 LYS 58 HB3 0.02 0.02 0.10 -0.04 1.79 1.89 2ctqA17 LYS 58 HG2 0.01 0.09 -0.47 -0.04 1.46 1.05 2ctqA17 LYS 58 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 2ctqA17 LYS 58 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2ctqA17 LYS 58 HD3 0.01 -0.18 -0.09 -0.04 1.68 1.38 2ctqA17 LYS 58 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2ctqA17 LYS 58 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2ctqA17 ALA 59 H 0.02 0.13 -0.57 -0.55 8.40 7.43 2ctqA17 ALA 59 HA 0.01 0.07 0.26 -0.75 4.34 3.92 2ctqA17 ALA 59 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 2ctqA17 VAL 60 H 0.02 0.27 -0.32 -0.55 8.24 7.66 2ctqA17 VAL 60 HA 0.08 0.06 0.46 -0.75 4.13 3.97 2ctqA17 VAL 60 HB 0.03 0.08 0.14 -0.04 2.12 2.33 2ctqA17 VAL 60 HG13 0.07 -0.02 -0.04 -0.04 0.97 0.93 2ctqA17 VAL 60 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 2ctqA17 GLU 61 H 0.04 0.23 -0.14 -0.55 8.60 8.18 2ctqA17 GLU 61 HA 0.02 0.02 0.41 -0.75 4.29 3.99 2ctqA17 GLU 61 HB2 0.03 0.08 0.26 -0.04 2.09 2.41 2ctqA17 GLU 61 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2ctqA17 GLU 61 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2ctqA17 GLU 61 HG3 0.02 0.04 0.08 -0.04 2.34 2.43 2ctqA17 THR 62 H 0.04 0.56 0.05 -0.55 8.28 8.38 2ctqA17 THR 62 HA 0.02 -0.06 0.33 -0.75 4.39 3.93 2ctqA17 THR 62 HB 0.04 0.18 0.05 -0.04 4.32 4.56 2ctqA17 THR 62 HG23 0.04 0.00 0.01 -0.04 1.22 1.23 2ctqA17 PHE 63 H 0.15 0.23 -0.88 -0.55 8.34 7.28 2ctqA17 PHE 63 HA -0.02 0.06 0.59 -0.75 4.62 4.49 2ctqA17 PHE 63 HB2 -0.11 0.29 0.22 -0.04 3.15 3.52 2ctqA17 PHE 63 HB3 -0.08 0.11 0.31 -0.04 3.06 3.35 2ctqA17 PHE 63 HD2 -0.10 0.03 0.06 -0.04 7.28 7.23 2ctqA17 PHE 63 HE2 -0.06 -0.02 -0.02 -0.04 7.38 7.24 2ctqA17 PHE 63 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 2ctqA17 GLN 64 H 0.04 0.80 0.24 -0.55 8.47 9.00 2ctqA17 GLN 64 HA -0.28 -0.01 0.38 -0.75 4.36 3.69 2ctqA17 GLN 64 HB2 -0.04 0.08 0.19 -0.04 2.15 2.33 2ctqA17 GLN 64 HB3 -0.07 -0.07 0.06 -0.04 2.02 1.90 2ctqA17 GLN 64 HG2 0.05 0.23 0.17 -0.04 2.40 2.80 2ctqA17 GLN 64 HG3 0.01 -0.09 -0.01 -0.04 2.39 2.26 2ctqA17 GLN 64 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.90 2ctqA17 GLN 64 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 2ctqA17 LYS 65 H -0.07 0.45 -0.45 -0.55 8.42 7.80 2ctqA17 LYS 65 HA -0.16 0.02 0.55 -0.75 4.32 3.97 2ctqA17 LYS 65 HB2 -0.08 0.12 0.01 -0.04 1.87 1.88 2ctqA17 LYS 65 HB3 -0.16 -0.07 0.04 -0.04 1.79 1.56 2ctqA17 LYS 65 HG2 -0.06 -0.06 -0.04 -0.04 1.46 1.26 2ctqA17 LYS 65 HG3 -0.03 0.20 -0.05 -0.04 1.46 1.54 2ctqA17 LYS 65 HD2 -0.06 -0.04 -0.06 -0.04 1.69 1.49 2ctqA17 LYS 65 HD3 -0.02 -0.04 -0.10 -0.04 1.68 1.48 2ctqA17 LYS 65 HE2 -0.01 0.10 -0.04 -0.04 2.99 2.99 2ctqA17 LYS 65 HE3 -0.00 -0.03 -0.14 -0.04 2.99 2.77 2ctqA17 LEU 66 H -0.03 0.50 -0.03 -0.55 8.37 8.26 2ctqA17 LEU 66 HA 0.06 -0.05 0.31 -0.75 4.35 3.92 2ctqA17 LEU 66 HB2 0.10 0.15 0.29 -0.04 1.64 2.14 2ctqA17 LEU 66 HB3 0.38 -0.04 -0.03 -0.04 1.64 1.91 2ctqA17 LEU 66 HG 0.07 0.19 0.13 -0.04 1.64 2.00 2ctqA17 LEU 66 HD13 0.06 0.01 -0.25 -0.04 0.93 0.71 2ctqA17 LEU 66 HD23 0.13 -0.06 -0.05 -0.04 0.89 0.87 2ctqA17 GLN 67 H -0.14 0.54 -0.39 -0.55 8.47 7.93 2ctqA17 GLN 67 HA -0.43 0.02 0.48 -0.75 4.36 3.68 2ctqA17 GLN 67 HB2 -0.15 -0.07 0.06 -0.04 2.15 1.95 2ctqA17 GLN 67 HB3 -0.23 0.02 0.04 -0.04 2.02 1.80 2ctqA17 GLN 67 HG2 -0.40 0.13 0.05 -0.04 2.40 2.14 2ctqA17 GLN 67 HG3 -0.20 0.05 -0.15 -0.04 2.39 2.05 2ctqA17 GLN 67 HE21 -0.13 0.06 0.00 -0.04 6.97 6.86 2ctqA17 GLN 67 HE22 -0.10 -0.04 -0.00 -0.04 7.69 7.50 2ctqA17 LYS 68 H -0.18 0.36 -0.38 -0.55 8.42 7.66 2ctqA17 LYS 68 HA -0.13 0.05 0.54 -0.75 4.32 4.03 2ctqA17 LYS 68 HB2 -0.15 0.20 0.24 -0.04 1.87 2.12 2ctqA17 LYS 68 HB3 -0.27 -0.04 0.28 -0.04 1.79 1.72 2ctqA17 LYS 68 HG2 -0.08 -0.05 -0.00 -0.04 1.46 1.29 2ctqA17 LYS 68 HG3 -0.02 -0.07 -0.15 -0.04 1.46 1.18 2ctqA17 LYS 68 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2ctqA17 LYS 68 HD3 -0.07 0.07 0.01 -0.04 1.68 1.65 2ctqA17 LYS 68 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 2ctqA17 LYS 68 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.92 2ctqA17 ALA 69 H -0.29 0.59 0.11 -0.55 8.40 8.26 2ctqA17 ALA 69 HA -0.10 -0.04 0.33 -0.75 4.34 3.78 2ctqA17 ALA 69 HB3 -0.25 0.01 0.08 -0.04 1.41 1.21 2ctqA17 LYS 70 H -0.29 0.38 -0.50 -0.55 8.42 7.45 2ctqA17 LYS 70 HA -0.24 -0.04 0.35 -0.75 4.32 3.64 2ctqA17 LYS 70 HB2 -0.76 0.09 0.08 -0.04 1.87 1.23 2ctqA17 LYS 70 HB3 -0.70 0.12 0.11 -0.04 1.79 1.27 2ctqA17 LYS 70 HG2 -0.30 -0.02 -0.37 -0.04 1.46 0.72 2ctqA17 LYS 70 HG3 -0.35 -0.07 -0.06 -0.04 1.46 0.94 2ctqA17 LYS 70 HD2 -0.92 0.01 -0.02 -0.04 1.69 0.71 2ctqA17 LYS 70 HD3 -0.91 0.08 0.03 -0.04 1.68 0.84 2ctqA17 LYS 70 HE2 -0.15 -0.07 -0.07 -0.04 2.99 2.66 2ctqA17 LYS 70 HE3 -0.09 -0.00 -0.03 -0.04 2.99 2.83 2ctqA17 GLU 71 H -0.25 0.47 -0.05 -0.55 8.60 8.22 2ctqA17 GLU 71 HA -0.11 -0.06 0.32 -0.75 4.29 3.69 2ctqA17 GLU 71 HB2 -0.13 0.17 0.22 -0.04 2.09 2.31 2ctqA17 GLU 71 HB3 -0.06 0.06 0.07 -0.04 1.99 2.02 2ctqA17 GLU 71 HG2 -0.03 -0.03 -0.06 -0.04 2.34 2.18 2ctqA17 GLU 71 HG3 -0.06 -0.07 0.08 -0.04 2.34 2.25 2ctqA17 ILE 72 H -0.06 0.44 -0.61 -0.55 8.25 7.48 2ctqA17 ILE 72 HA 0.03 -0.04 0.41 -0.75 4.18 3.84 2ctqA17 ILE 72 HB 0.04 0.13 0.06 -0.04 1.89 2.07 2ctqA17 ILE 72 HG12 0.13 0.31 -0.08 -0.04 1.49 1.81 2ctqA17 ILE 72 HG13 0.49 -0.11 -0.11 -0.04 1.21 1.45 2ctqA17 ILE 72 HG23 -0.01 -0.05 -0.23 -0.04 0.93 0.60 2ctqA17 ILE 72 HD13 0.20 -0.02 -0.11 -0.04 0.88 0.90 2ctqA17 LEU 73 H -0.13 0.65 0.09 -0.55 8.37 8.43 2ctqA17 LEU 73 HA -0.16 -0.00 0.48 -0.75 4.35 3.92 2ctqA17 LEU 73 HB2 -0.18 -0.03 0.21 -0.04 1.64 1.60 2ctqA17 LEU 73 HB3 -0.17 -0.07 -0.05 -0.04 1.64 1.31 2ctqA17 LEU 73 HG -0.33 0.17 0.02 -0.04 1.64 1.46 2ctqA17 LEU 73 HD13 -0.33 -0.04 -0.18 -0.04 0.93 0.34 2ctqA17 LEU 73 HD23 -0.69 -0.02 -0.09 -0.04 0.89 0.06 2ctqA17 THR 74 H -0.12 0.48 0.10 -0.55 8.28 8.20 2ctqA17 THR 74 HA -0.05 -0.13 0.31 -0.75 4.39 3.77 2ctqA17 THR 74 HB -0.05 -0.06 -0.04 -0.04 4.32 4.13 2ctqA17 THR 74 HG23 -0.11 -0.01 -0.03 -0.04 1.22 1.03 2ctqA17 ASN 75 H -0.05 0.31 -0.60 -0.55 8.53 7.64 2ctqA17 ASN 75 HA -0.01 -0.00 0.69 -0.75 4.76 4.68 2ctqA17 ASN 75 HB2 -0.01 0.38 0.17 -0.04 2.88 3.38 2ctqA17 ASN 75 HB3 0.00 -0.27 0.00 -0.04 2.79 2.49 2ctqA17 ASN 75 HD21 -0.03 0.26 0.08 -0.04 7.03 7.30 2ctqA17 ASN 75 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.65 2ctqA17 GLU 76 H 0.00 0.12 0.24 -0.55 8.60 8.41 2ctqA17 GLU 76 HA 0.01 0.18 0.49 -0.75 4.29 4.22 2ctqA17 GLU 76 HB2 0.01 -0.10 0.24 -0.04 2.09 2.20 2ctqA17 GLU 76 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 2ctqA17 GLU 76 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 2ctqA17 GLU 76 HG3 0.01 0.05 0.15 -0.04 2.34 2.51 2ctqA17 GLU 77 H 0.02 0.11 0.07 -0.55 8.60 8.25 2ctqA17 GLU 77 HA 0.04 0.06 0.36 -0.75 4.29 3.99 2ctqA17 GLU 77 HB2 0.02 -0.02 0.16 -0.04 2.09 2.21 2ctqA17 GLU 77 HB3 0.02 0.03 0.02 -0.04 1.99 2.03 2ctqA17 GLU 77 HG2 0.03 0.04 -0.02 -0.04 2.34 2.35 2ctqA17 GLU 77 HG3 0.02 -0.01 0.08 -0.04 2.34 2.40 2ctqA17 SER 78 H 0.03 0.03 -0.48 -0.55 8.46 7.49 2ctqA17 SER 78 HA 0.12 0.02 0.50 -0.75 4.49 4.38 2ctqA17 SER 78 HB2 0.03 0.24 0.21 -0.04 3.95 4.38 2ctqA17 SER 78 HB3 0.09 -0.08 0.08 -0.04 3.93 3.97 2ctqA17 ARG 79 H 0.01 0.67 0.15 -0.55 8.46 8.74 2ctqA17 ARG 79 HA -0.06 -0.12 0.29 -0.75 4.34 3.70 2ctqA17 ARG 79 HB2 -0.04 0.43 0.36 -0.04 1.90 2.61 2ctqA17 ARG 79 HB3 0.01 -0.07 0.25 -0.04 1.80 1.95 2ctqA17 ARG 79 HG2 0.05 -0.10 -0.13 -0.04 1.67 1.45 2ctqA17 ARG 79 HG3 -0.09 -0.10 0.04 -0.04 1.67 1.47 2ctqA17 ARG 79 HD2 -0.01 0.15 -0.01 -0.04 3.22 3.31 2ctqA17 ARG 79 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.13 2ctqA17 ALA 80 H 0.06 0.73 -0.28 -0.55 8.40 8.37 2ctqA17 ALA 80 HA 0.10 -0.00 0.42 -0.75 4.34 4.10 2ctqA17 ALA 80 HB3 0.07 0.02 0.05 -0.04 1.41 1.52 2ctqA17 ARG 81 H 0.13 0.47 -0.05 -0.55 8.46 8.45 2ctqA17 ARG 81 HA 0.30 -0.01 0.41 -0.75 4.34 4.29 2ctqA17 ARG 81 HB2 0.32 0.14 0.24 -0.04 1.90 2.57 2ctqA17 ARG 81 HB3 0.64 -0.06 0.03 -0.04 1.80 2.38 2ctqA17 ARG 81 HG2 0.20 -0.06 0.08 -0.04 1.67 1.86 2ctqA17 ARG 81 HG3 0.15 0.28 0.23 -0.04 1.67 2.28 2ctqA17 ARG 81 HD2 0.17 -0.05 0.05 -0.04 3.22 3.35 2ctqA17 ARG 81 HD3 0.11 0.04 0.04 -0.04 3.22 3.36 2ctqA17 TYR 82 H -0.03 0.65 -0.11 -0.55 8.29 8.25 2ctqA17 TYR 82 HA -1.53 -0.06 0.35 -0.75 4.56 2.57 2ctqA17 TYR 82 HB2 -1.11 -0.03 0.05 -0.04 3.06 1.92 2ctqA17 TYR 82 HB3 -0.35 0.26 0.09 -0.04 2.98 2.94 2ctqA17 TYR 82 HD2 -0.75 0.08 -0.14 -0.04 7.15 6.29 2ctqA17 TYR 82 HE2 -0.17 -0.05 0.00 -0.04 6.85 6.60 2ctqA17 ASP 83 H 0.14 0.46 -0.41 -0.55 8.40 8.04 2ctqA17 ASP 83 HA 0.00 -0.03 0.52 -0.75 4.63 4.37 2ctqA17 ASP 83 HB2 0.21 0.03 0.13 -0.04 2.71 3.04 2ctqA17 ASP 83 HB3 0.11 0.18 0.15 -0.04 2.70 3.11 2ctqA17 HIS 84 H 0.17 0.53 -0.05 -0.55 8.41 8.50 2ctqA17 HIS 84 HA -0.03 0.02 0.45 -0.75 4.63 4.31 2ctqA17 HIS 84 HB2 0.09 0.00 0.11 -0.04 3.26 3.42 2ctqA17 HIS 84 HB3 0.14 0.13 0.19 -0.04 3.20 3.62 2ctqA17 HIS 84 HD2 -0.20 -0.00 -0.20 -0.04 6.97 6.52 2ctqA17 HIS 84 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 2ctqA17 TRP 85 H 0.13 0.50 -0.21 -0.55 7.97 7.84 2ctqA17 TRP 85 HA -0.54 0.08 0.50 -0.75 4.62 3.91 2ctqA17 TRP 85 HB2 -0.36 0.02 0.04 -0.04 3.23 2.89 2ctqA17 TRP 85 HB3 -0.17 0.12 0.13 -0.04 3.23 3.27 2ctqA17 TRP 85 HD1 -0.61 0.02 -0.05 -0.04 7.22 6.54 2ctqA17 TRP 85 HE1 -0.07 0.26 -0.21 -0.04 10.20 10.15 2ctqA17 TRP 85 HE3 -0.48 0.18 -0.06 -0.04 7.59 7.18 2ctqA17 TRP 85 HZ2 -0.01 0.43 -0.17 -0.04 7.44 7.65 2ctqA17 TRP 85 HZ3 -0.23 -0.02 0.01 -0.04 7.13 6.85 2ctqA17 TRP 85 HH2 -0.03 0.03 -0.04 -0.04 7.19 7.11 2ctqA17 ARG 86 H -0.05 0.41 -0.15 -0.55 8.46 8.12 2ctqA17 ARG 86 HA -0.70 -0.00 0.42 -0.75 4.34 3.31 2ctqA17 ARG 86 HB2 -0.16 0.19 0.21 -0.04 1.90 2.11 2ctqA17 ARG 86 HB3 -0.16 -0.02 0.04 -0.04 1.80 1.62 2ctqA17 ARG 86 HG2 0.08 -0.07 0.09 -0.04 1.67 1.73 2ctqA17 ARG 86 HG3 -0.52 0.22 0.13 -0.04 1.67 1.45 2ctqA17 ARG 86 HD2 0.07 -0.12 0.02 -0.04 3.22 3.14 2ctqA17 ARG 86 HD3 0.05 0.03 0.02 -0.04 3.22 3.28 2ctqA17 ARG 87 H -0.31 0.31 -0.56 -0.55 8.46 7.34 2ctqA17 ARG 87 HA -0.24 0.03 0.40 -0.75 4.34 3.78 2ctqA17 ARG 87 HB2 -0.37 0.21 0.07 -0.04 1.90 1.76 2ctqA17 ARG 87 HB3 -0.23 -0.05 0.08 -0.04 1.80 1.55 2ctqA17 ARG 87 HG2 -0.18 0.29 0.12 -0.04 1.67 1.86 2ctqA17 ARG 87 HG3 -0.17 -0.06 0.04 -0.04 1.67 1.44 2ctqA17 ARG 87 HD2 -0.14 -0.03 -0.06 -0.04 3.22 2.95 2ctqA17 ARG 87 HD3 -0.09 -0.04 -0.01 -0.04 3.22 3.05 2ctqA17 SER 88 H -0.60 0.38 -0.44 -0.55 8.46 7.25 2ctqA17 SER 88 HA -0.33 0.18 0.85 -0.75 4.49 4.43 2ctqA17 SER 88 HB2 -0.57 0.07 0.14 -0.04 3.95 3.55 2ctqA17 SER 88 HB3 -0.42 -0.10 0.06 -0.04 3.93 3.43 2ctqA17 GLN 89 H -0.94 0.21 -0.07 -0.55 8.47 7.13 2ctqA17 GLN 89 HA -1.53 -0.07 0.29 -0.75 4.36 2.30 2ctqA17 GLN 89 HB2 -0.32 -0.04 0.15 -0.04 2.15 1.90 2ctqA17 GLN 89 HB3 -0.44 0.05 0.05 -0.04 2.02 1.65 2ctqA17 GLN 89 HG2 -0.22 -0.07 -0.15 -0.04 2.40 1.92 2ctqA17 GLN 89 HG3 -0.33 -0.06 -0.99 -0.04 2.39 0.97 2ctqA17 GLN 89 HE21 -0.15 -0.19 -0.11 -0.04 6.97 6.49 2ctqA17 GLN 89 HE22 -0.22 0.11 -0.14 -0.04 7.69 7.40 2ctqA17 MET 90 H -0.91 -0.07 -0.67 -0.55 8.47 6.28 2ctqA17 MET 90 HA -0.17 0.04 0.31 -0.75 4.52 3.94 2ctqA17 MET 90 HB2 0.16 0.05 -0.03 -0.04 2.15 2.29 2ctqA17 MET 90 HB3 0.06 -0.14 0.04 -0.04 2.03 1.96 2ctqA17 MET 90 HG2 -0.16 0.03 0.05 -0.04 2.63 2.51 2ctqA17 MET 90 HG3 -0.42 -0.01 -0.01 -0.04 2.56 2.08 2ctqA17 MET 90 HE3 -0.47 0.00 -0.01 -0.04 2.10 1.58 2ctqA17 SER 91 H 0.00 0.05 0.16 -0.55 8.46 8.13 2ctqA17 SER 91 HA 0.04 0.09 0.40 -0.75 4.49 4.26 2ctqA17 SER 91 HB2 0.06 -0.08 0.12 -0.04 3.95 4.00 2ctqA17 SER 91 HB3 0.04 0.00 0.05 -0.04 3.93 3.99 2ctqA17 MET 92 H 0.15 -0.04 -0.22 -0.55 8.47 7.81 2ctqA17 MET 92 HA 0.14 0.12 0.59 -0.75 4.52 4.62 2ctqA17 MET 92 HB2 0.11 -0.01 0.07 -0.04 2.15 2.28 2ctqA17 MET 92 HB3 0.12 -0.05 0.04 -0.04 2.03 2.10 2ctqA17 MET 92 HG2 0.19 0.24 -0.38 -0.04 2.63 2.63 2ctqA17 MET 92 HG3 0.16 -0.03 -0.09 -0.04 2.56 2.56 2ctqA17 MET 92 HE3 0.35 0.00 -0.06 -0.04 2.10 2.36 2ctqA17 PRO 93 HA 0.07 0.17 0.37 -0.51 4.44 4.54 2ctqA17 PRO 93 HB2 -0.06 -0.14 0.02 -0.04 2.28 2.06 2ctqA17 PRO 93 HB3 0.06 0.10 0.11 -0.04 2.02 2.25 2ctqA17 PRO 93 HG2 0.00 -0.13 0.02 -0.04 2.03 1.88 2ctqA17 PRO 93 HG3 0.05 0.10 0.06 -0.04 2.03 2.20 2ctqA17 PRO 93 HD2 0.08 0.06 0.19 -0.04 3.68 3.97 2ctqA17 PRO 93 HD3 0.10 0.24 0.20 -0.04 3.65 4.15 2ctqA17 PHE 94 H -1.29 0.17 0.11 -0.55 8.34 6.77 2ctqA17 PHE 94 HA -1.39 0.12 0.33 -0.75 4.62 2.93 2ctqA17 PHE 94 HB2 -1.68 0.08 0.11 -0.04 3.15 1.62 2ctqA17 PHE 94 HB3 -0.92 -0.06 0.13 -0.04 3.06 2.17 2ctqA17 PHE 94 HD2 -0.14 -0.01 -0.08 -0.04 7.28 7.01 2ctqA17 PHE 94 HE2 0.30 0.04 -0.18 -0.04 7.38 7.50 2ctqA17 PHE 94 HZ 0.12 0.07 -0.06 -0.04 7.32 7.40 2ctqA17 GLN 95 H -0.08 0.07 -0.15 -0.55 8.47 7.76 2ctqA17 GLN 95 HA -0.18 0.07 0.25 -0.75 4.36 3.76 2ctqA17 GLN 95 HB2 -0.02 0.09 -0.04 -0.04 2.15 2.14 2ctqA17 GLN 95 HB3 0.12 -0.00 0.05 -0.04 2.02 2.16 2ctqA17 GLN 95 HG2 -0.04 -0.17 -0.13 -0.04 2.40 2.01 2ctqA17 GLN 95 HG3 -0.03 0.11 -0.13 -0.04 2.39 2.30 2ctqA17 GLN 95 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2ctqA17 GLN 95 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2ctqA17 GLN 96 H -0.10 0.09 -0.47 -0.55 8.47 7.44 2ctqA17 GLN 96 HA -0.06 0.07 0.34 -0.75 4.36 3.95 2ctqA17 GLN 96 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 2ctqA17 GLN 96 HB3 0.05 0.07 0.03 -0.04 2.02 2.13 2ctqA17 GLN 96 HG2 0.03 0.02 -0.22 -0.04 2.40 2.19 2ctqA17 GLN 96 HG3 0.01 0.00 -0.03 -0.04 2.39 2.33 2ctqA17 GLN 96 HE21 0.09 0.02 -0.12 -0.04 6.97 6.93 2ctqA17 GLN 96 HE22 0.08 -0.02 -0.05 -0.04 7.69 7.67 2ctqA17 TRP 97 H 0.07 0.34 -0.09 -0.55 7.97 7.74 2ctqA17 TRP 97 HA -0.04 0.01 0.30 -0.75 4.62 4.13 2ctqA17 TRP 97 HB2 0.08 0.03 0.04 -0.04 3.23 3.33 2ctqA17 TRP 97 HB3 -0.23 0.05 0.07 -0.04 3.23 3.07 2ctqA17 TRP 97 HD1 0.10 -0.01 -0.01 -0.04 7.22 7.27 2ctqA17 TRP 97 HE1 0.11 0.01 -0.04 -0.04 10.20 10.23 2ctqA17 TRP 97 HE3 0.17 -0.01 -0.14 -0.04 7.59 7.56 2ctqA17 TRP 97 HZ2 0.13 0.01 -0.05 -0.04 7.44 7.48 2ctqA17 TRP 97 HZ3 0.37 -0.02 -0.08 -0.04 7.13 7.36 2ctqA17 TRP 97 HH2 0.09 -0.00 -0.04 -0.04 7.19 7.20 2ctqA17 GLU 98 H -0.42 0.68 -0.39 -0.55 8.60 7.92 2ctqA17 GLU 98 HA -0.52 -0.01 0.27 -0.75 4.29 3.28 2ctqA17 GLU 98 HB2 -0.98 -0.02 -0.05 -0.04 2.09 1.00 2ctqA17 GLU 98 HB3 -0.34 0.12 -0.03 -0.04 1.99 1.70 2ctqA17 GLU 98 HG2 -0.23 -0.04 -0.04 -0.04 2.34 1.99 2ctqA17 GLU 98 HG3 -0.17 -0.05 -0.08 -0.04 2.34 1.99 2ctqA17 ALA 99 H -0.22 0.49 -0.21 -0.55 8.40 7.92 2ctqA17 ALA 99 HA -0.15 -0.02 0.27 -0.75 4.34 3.69 2ctqA17 ALA 99 HB3 -0.10 -0.00 0.05 -0.04 1.41 1.32 2ctqA17 LEU 100 H -0.28 0.44 -0.55 -0.55 8.37 7.43 2ctqA17 LEU 100 HA -0.15 0.10 0.69 -0.75 4.35 4.24 2ctqA17 LEU 100 HB2 -0.30 0.17 0.17 -0.04 1.64 1.64 2ctqA17 LEU 100 HB3 -0.19 -0.08 0.00 -0.04 1.64 1.33 2ctqA17 LEU 100 HG -0.05 0.01 -0.02 -0.04 1.64 1.54 2ctqA17 LEU 100 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2ctqA17 LEU 100 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.86 2ctqA17 ASN 101 H -0.57 0.40 -0.05 -0.55 8.53 7.76 2ctqA17 ASN 101 HA -0.33 0.12 0.79 -0.75 4.76 4.59 2ctqA17 ASN 101 HB2 -0.53 -0.07 0.18 -0.04 2.88 2.42 2ctqA17 ASN 101 HB3 -1.07 -0.05 0.01 -0.04 2.79 1.64 2ctqA17 ASN 101 HD21 -0.32 -0.02 0.15 -0.04 7.03 6.80 2ctqA17 ASN 101 HD22 -0.33 -0.12 -0.00 -0.04 7.74 7.25 2ctqA17 ASP 102 H -0.19 0.40 -0.52 -0.55 8.40 7.53 2ctqA17 ASP 102 HA -0.11 -0.02 0.41 -0.75 4.63 4.15 2ctqA17 ASP 102 HB2 -0.16 0.15 -0.30 -0.04 2.71 2.36 2ctqA17 ASP 102 HB3 -0.13 0.04 -0.23 -0.04 2.70 2.33 2ctqA17 SER 103 H -0.07 0.11 0.10 -0.55 8.46 8.05 2ctqA17 SER 103 HA -0.06 0.15 0.75 -0.75 4.49 4.58 2ctqA17 SER 103 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.01 2ctqA17 SER 103 HB3 -0.04 -0.02 -0.00 -0.04 3.93 3.83 2ctqA17 VAL 104 H -0.05 0.27 0.07 -0.55 8.24 7.98 2ctqA17 VAL 104 HA -0.04 -0.06 0.47 -0.75 4.13 3.75 2ctqA17 VAL 104 HB -0.05 0.19 -0.12 -0.04 2.12 2.09 2ctqA17 VAL 104 HG13 -0.07 0.03 -0.11 -0.04 0.97 0.78 2ctqA17 VAL 104 HG23 -0.04 -0.06 -0.07 -0.04 0.95 0.74 2ctqA17 LYS 105 H -0.03 0.11 0.13 -0.55 8.42 8.07 2ctqA17 LYS 105 HA -0.03 0.16 0.53 -0.75 4.32 4.23 2ctqA17 LYS 105 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 2ctqA17 LYS 105 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 2ctqA17 LYS 105 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2ctqA17 LYS 105 HG3 -0.02 0.02 -0.29 -0.04 1.46 1.13 2ctqA17 LYS 105 HD2 -0.02 0.06 0.08 -0.04 1.69 1.77 2ctqA17 LYS 105 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2ctqA17 LYS 105 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 2ctqA17 LYS 105 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2ctqA17 THR 106 H -0.02 -0.01 -0.03 -0.55 8.28 7.67 2ctqA17 THR 106 HA -0.02 0.04 0.23 -0.75 4.39 3.88 2ctqA17 THR 106 HB -0.02 0.21 0.04 -0.04 4.32 4.51 2ctqA17 THR 106 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 2ctqA17 SER 107 H -0.02 -0.09 -0.18 -0.55 8.46 7.63 2ctqA17 SER 107 HA -0.01 0.18 0.61 -0.75 4.49 4.51 2ctqA17 SER 107 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2ctqA17 SER 107 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.87 2ctqA17 GLY 108 H -0.01 0.06 0.13 -0.55 8.43 8.07 2ctqA17 GLY 108 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.78 2ctqA17 GLY 108 HA3 -0.01 0.13 0.52 -0.51 4.01 4.14 2ctqA17 PRO 109 HA -0.00 0.02 0.45 -0.51 4.44 4.40 2ctqA17 PRO 109 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.23 2ctqA17 PRO 109 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2ctqA17 PRO 109 HG2 -0.00 0.05 0.12 -0.04 2.03 2.16 2ctqA17 PRO 109 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2ctqA17 PRO 109 HD2 -0.00 0.13 0.23 -0.04 3.68 4.00 2ctqA17 PRO 109 HD3 -0.00 0.07 0.17 -0.04 3.65 3.85 2ctqA17 SER 110 H -0.00 0.06 0.21 -0.55 8.46 8.18 2ctqA17 SER 110 HA -0.01 0.18 0.84 -0.75 4.49 4.75 2ctqA17 SER 110 HB2 -0.01 0.15 -0.24 -0.04 3.95 3.80 2ctqA17 SER 110 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 2ctqA17 SER 111 H -0.00 0.12 0.23 -0.55 8.46 8.26 2ctqA17 SER 111 HA -0.00 0.16 0.66 -0.75 4.49 4.55 2ctqA17 SER 111 HB2 -0.00 -0.09 0.10 -0.04 3.95 3.92 2ctqA17 SER 111 HB3 -0.01 0.09 -0.18 -0.04 3.93 3.79 2ctqA17 GLY 112 H 0.00 0.09 0.05 -0.55 8.43 8.02 2ctqA17 GLY 112 HA2 0.00 0.06 0.20 -0.51 4.01 3.76 2ctqA17 GLY 112 HA3 0.00 0.11 0.22 -0.51 4.01 3.84