============================================================================= 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 2.646 17.765 -18.048 -99.200 -91.000 TYR 22 0.840 -6.385 3.113 -1.722 -99.200 -91.000 TYR 23 0.840 -10.853 -2.824 -6.100 -99.200 -91.000 PHE 41 1.000 1.204 -6.101 1.204 -99.200 -91.000 HIS 49 0.900 10.569 -5.084 1.598 -99.200 -91.000 HIS 53 0.900 14.747 -5.322 -5.438 -99.200 -91.000 PHE 63 1.000 6.813 -2.596 2.500 -99.200 -91.000 TYR 82 0.840 -11.199 2.421 -2.861 -99.200 -91.000 HIS 84 0.900 -20.544 6.613 0.801 -99.200 -91.000 TRP 85 1.040 -12.640 9.161 -2.324 -99.200 -91.000 TRP6 85 1.020 -11.657 8.376 -4.320 -99.200 -91.000 PHE 94 1.000 -10.212 5.813 1.296 -99.200 -91.000 TRP 97 1.040 -13.583 10.962 2.890 -99.200 -91.000 TRP6 97 1.020 -14.415 8.791 3.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctqA11 GLY 1 HA2 0.00 -0.07 0.22 -0.51 4.01 3.65 2ctqA11 GLY 1 HA3 0.00 -0.04 0.14 -0.51 4.01 3.60 2ctqA11 SER 2 H 0.00 0.20 0.16 -0.55 8.46 8.28 2ctqA11 SER 2 HA 0.00 0.11 0.58 -0.75 4.49 4.43 2ctqA11 SER 2 HB2 0.00 0.14 -0.20 -0.04 3.95 3.84 2ctqA11 SER 2 HB3 0.00 -0.05 -0.08 -0.04 3.93 3.76 2ctqA11 SER 3 H 0.00 0.24 0.20 -0.55 8.46 8.36 2ctqA11 SER 3 HA 0.00 0.14 0.85 -0.75 4.49 4.73 2ctqA11 SER 3 HB2 0.00 0.00 -0.14 -0.04 3.95 3.77 2ctqA11 SER 3 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 2ctqA11 GLY 4 H 0.00 0.09 0.11 -0.55 8.43 8.08 2ctqA11 GLY 4 HA2 0.00 0.23 0.88 -0.51 4.01 4.61 2ctqA11 GLY 4 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 2ctqA11 SER 5 H 0.00 0.23 0.18 -0.55 8.46 8.32 2ctqA11 SER 5 HA 0.00 0.10 0.76 -0.75 4.49 4.60 2ctqA11 SER 5 HB2 0.00 0.01 -0.22 -0.04 3.95 3.70 2ctqA11 SER 5 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 2ctqA11 SER 6 H 0.00 0.11 0.15 -0.55 8.46 8.18 2ctqA11 SER 6 HA 0.00 0.13 0.71 -0.75 4.49 4.58 2ctqA11 SER 6 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 2ctqA11 SER 6 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2ctqA11 GLY 7 H 0.00 0.11 0.18 -0.55 8.43 8.18 2ctqA11 GLY 7 HA2 0.00 0.23 0.92 -0.51 4.01 4.66 2ctqA11 GLY 7 HA3 0.00 0.04 0.33 -0.51 4.01 3.87 2ctqA11 MET 8 H 0.01 0.25 0.21 -0.55 8.47 8.39 2ctqA11 MET 8 HA 0.01 0.18 0.78 -0.75 4.52 4.73 2ctqA11 MET 8 HB2 0.01 0.01 0.01 -0.04 2.15 2.13 2ctqA11 MET 8 HB3 0.01 -0.05 0.06 -0.04 2.03 2.01 2ctqA11 MET 8 HG2 0.00 0.06 -0.04 -0.04 2.63 2.61 2ctqA11 MET 8 HG3 0.01 -0.04 -0.68 -0.04 2.56 1.81 2ctqA11 MET 8 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2ctqA11 ASP 9 H 0.01 0.20 0.05 -0.55 8.40 8.11 2ctqA11 ASP 9 HA 0.01 0.23 0.93 -0.75 4.63 5.05 2ctqA11 ASP 9 HB2 0.01 0.05 0.23 -0.04 2.71 2.96 2ctqA11 ASP 9 HB3 0.01 0.05 -0.00 -0.04 2.70 2.71 2ctqA11 ALA 10 H 0.01 0.18 -0.21 -0.55 8.40 7.83 2ctqA11 ALA 10 HA 0.01 0.18 0.63 -0.75 4.34 4.40 2ctqA11 ALA 10 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2ctqA11 ILE 11 H 0.01 0.29 -0.71 -0.55 8.25 7.29 2ctqA11 ILE 11 HA 0.02 0.17 0.96 -0.75 4.18 4.58 2ctqA11 ILE 11 HB 0.02 -0.00 0.03 -0.04 1.89 1.89 2ctqA11 ILE 11 HG12 0.02 -0.22 -0.40 -0.04 1.49 0.84 2ctqA11 ILE 11 HG13 0.01 0.03 -0.06 -0.04 1.21 1.15 2ctqA11 ILE 11 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 2ctqA11 ILE 11 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 2ctqA11 LEU 12 H 0.04 0.23 0.17 -0.55 8.37 8.26 2ctqA11 LEU 12 HA 0.03 0.21 0.86 -0.75 4.35 4.70 2ctqA11 LEU 12 HB2 0.05 -0.02 0.01 -0.04 1.64 1.63 2ctqA11 LEU 12 HB3 0.03 0.06 -0.15 -0.04 1.64 1.54 2ctqA11 LEU 12 HG 0.05 -0.01 0.02 -0.04 1.64 1.66 2ctqA11 LEU 12 HD13 0.12 0.00 -0.23 -0.04 0.93 0.78 2ctqA11 LEU 12 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2ctqA11 ASN 13 H 0.05 0.18 0.06 -0.55 8.53 8.28 2ctqA11 ASN 13 HA 0.05 0.20 0.90 -0.75 4.76 5.16 2ctqA11 ASN 13 HB2 0.03 0.03 0.10 -0.04 2.88 2.99 2ctqA11 ASN 13 HB3 0.03 0.04 0.01 -0.04 2.79 2.82 2ctqA11 ASN 13 HD21 0.04 0.02 0.16 -0.04 7.03 7.20 2ctqA11 ASN 13 HD22 0.03 0.00 0.09 -0.04 7.74 7.82 2ctqA11 TYR 14 H 0.13 0.29 -0.05 -0.55 8.29 8.11 2ctqA11 TYR 14 HA 0.01 0.18 0.97 -0.75 4.56 4.97 2ctqA11 TYR 14 HB2 0.01 0.02 -0.05 -0.04 3.06 2.99 2ctqA11 TYR 14 HB3 0.01 0.00 0.06 -0.04 2.98 3.01 2ctqA11 TYR 14 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 2ctqA11 TYR 14 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 2ctqA11 ARG 15 H -0.07 0.32 0.13 -0.55 8.46 8.29 2ctqA11 ARG 15 HA -0.51 0.03 0.42 -0.75 4.34 3.52 2ctqA11 ARG 15 HB2 -0.13 -0.05 0.02 -0.04 1.90 1.69 2ctqA11 ARG 15 HB3 -0.14 0.17 -0.28 -0.04 1.80 1.50 2ctqA11 ARG 15 HG2 -0.04 -0.02 -0.22 -0.04 1.67 1.34 2ctqA11 ARG 15 HG3 -0.05 0.04 -0.26 -0.04 1.67 1.35 2ctqA11 ARG 15 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 2ctqA11 ARG 15 HD3 -0.04 -0.02 -0.10 -0.04 3.22 3.02 2ctqA11 SER 16 H -0.16 0.08 0.02 -0.55 8.46 7.86 2ctqA11 SER 16 HA -0.03 0.25 0.94 -0.75 4.49 4.90 2ctqA11 SER 16 HB2 -0.04 -0.06 0.11 -0.04 3.95 3.92 2ctqA11 SER 16 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2ctqA11 GLU 17 H -0.04 0.13 0.08 -0.55 8.60 8.21 2ctqA11 GLU 17 HA -0.01 0.23 0.91 -0.75 4.29 4.66 2ctqA11 GLU 17 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 2ctqA11 GLU 17 HB3 -0.01 0.01 0.25 -0.04 1.99 2.20 2ctqA11 GLU 17 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 2ctqA11 GLU 17 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2ctqA11 ASP 18 H -0.02 0.33 -0.19 -0.55 8.40 7.97 2ctqA11 ASP 18 HA -0.01 0.15 0.79 -0.75 4.63 4.81 2ctqA11 ASP 18 HB2 -0.04 -0.01 0.04 -0.04 2.71 2.66 2ctqA11 ASP 18 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 2ctqA11 THR 19 H 0.01 0.27 0.02 -0.55 8.28 8.03 2ctqA11 THR 19 HA 0.05 0.11 0.62 -0.75 4.39 4.41 2ctqA11 THR 19 HB 0.03 -0.01 -0.02 -0.04 4.32 4.27 2ctqA11 THR 19 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 2ctqA11 GLU 20 H 0.08 0.23 0.04 -0.55 8.60 8.40 2ctqA11 GLU 20 HA 0.02 0.22 0.95 -0.75 4.29 4.72 2ctqA11 GLU 20 HB2 0.07 -0.02 0.20 -0.04 2.09 2.31 2ctqA11 GLU 20 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 2ctqA11 GLU 20 HG2 0.01 0.09 -0.12 -0.04 2.34 2.27 2ctqA11 GLU 20 HG3 0.04 -0.10 -0.21 -0.04 2.34 2.02 2ctqA11 ASP 21 H 0.06 0.30 -0.01 -0.55 8.40 8.20 2ctqA11 ASP 21 HA 0.23 0.22 0.99 -0.75 4.63 5.31 2ctqA11 ASP 21 HB2 0.13 0.11 -0.04 -0.04 2.71 2.86 2ctqA11 ASP 21 HB3 0.13 -0.07 0.17 -0.04 2.70 2.88 2ctqA11 TYR 22 H 0.37 0.28 0.12 -0.55 8.29 8.51 2ctqA11 TYR 22 HA -0.17 0.10 0.34 -0.75 4.56 4.07 2ctqA11 TYR 22 HB2 -0.66 -0.01 0.12 -0.04 3.06 2.46 2ctqA11 TYR 22 HB3 -0.60 0.07 -0.03 -0.04 2.98 2.38 2ctqA11 TYR 22 HD2 -0.34 -0.00 0.07 -0.04 7.15 6.83 2ctqA11 TYR 22 HE2 -0.20 0.00 -0.05 -0.04 6.85 6.56 2ctqA11 TYR 23 H 0.23 0.03 -0.36 -0.55 8.29 7.64 2ctqA11 TYR 23 HA 0.03 0.09 0.37 -0.75 4.56 4.30 2ctqA11 TYR 23 HB2 0.10 -0.10 0.05 -0.04 3.06 3.06 2ctqA11 TYR 23 HB3 0.06 0.26 0.03 -0.04 2.98 3.28 2ctqA11 TYR 23 HD2 0.13 0.05 -0.18 -0.04 7.15 7.12 2ctqA11 TYR 23 HE2 0.14 0.06 -0.20 -0.04 6.85 6.81 2ctqA11 THR 24 H 0.16 0.09 -0.22 -0.55 8.28 7.76 2ctqA11 THR 24 HA 0.08 0.10 0.49 -0.75 4.39 4.31 2ctqA11 THR 24 HB 0.06 -0.00 0.17 -0.04 4.32 4.50 2ctqA11 THR 24 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 2ctqA11 LEU 25 H 0.00 0.53 -0.04 -0.55 8.37 8.32 2ctqA11 LEU 25 HA -0.01 0.03 0.30 -0.75 4.35 3.92 2ctqA11 LEU 25 HB2 -0.10 0.07 0.09 -0.04 1.64 1.66 2ctqA11 LEU 25 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.49 2ctqA11 LEU 25 HG -0.15 0.02 -0.22 -0.04 1.64 1.25 2ctqA11 LEU 25 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.41 2ctqA11 LEU 25 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 2ctqA11 LEU 26 H 0.01 0.23 -0.34 -0.55 8.37 7.72 2ctqA11 LEU 26 HA 0.07 0.16 0.58 -0.75 4.35 4.41 2ctqA11 LEU 26 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.55 2ctqA11 LEU 26 HB3 0.09 0.02 0.02 -0.04 1.64 1.73 2ctqA11 LEU 26 HG -0.03 0.00 -0.03 -0.04 1.64 1.54 2ctqA11 LEU 26 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.64 2ctqA11 LEU 26 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 2ctqA11 GLY 27 H 0.05 0.11 -0.58 -0.55 8.43 7.46 2ctqA11 GLY 27 HA2 0.06 -0.05 0.38 -0.51 4.01 3.89 2ctqA11 GLY 27 HA3 0.05 0.02 0.43 -0.51 4.01 3.99 2ctqA11 CYS 28 H 0.12 0.55 0.05 -0.55 8.50 8.67 2ctqA11 CYS 28 HA 0.08 0.16 0.88 -0.75 4.58 4.96 2ctqA11 CYS 28 HB2 0.10 -0.06 0.01 -0.04 2.97 2.98 2ctqA11 CYS 28 HB3 0.08 0.08 -0.20 -0.04 2.97 2.89 2ctqA11 ASP 29 H 0.10 0.13 0.17 -0.55 8.40 8.24 2ctqA11 ASP 29 HA -0.07 0.23 0.87 -0.75 4.63 4.91 2ctqA11 ASP 29 HB2 -0.07 -0.06 0.13 -0.04 2.71 2.67 2ctqA11 ASP 29 HB3 -0.02 0.14 -0.10 -0.04 2.70 2.69 2ctqA11 GLU 30 H -0.23 0.18 0.13 -0.55 8.60 8.13 2ctqA11 GLU 30 HA 0.11 0.12 0.31 -0.75 4.29 4.08 2ctqA11 GLU 30 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 2ctqA11 GLU 30 HB3 -0.11 0.01 0.11 -0.04 1.99 1.96 2ctqA11 GLU 30 HG2 -0.11 -0.07 0.09 -0.04 2.34 2.21 2ctqA11 GLU 30 HG3 -0.04 0.03 -0.13 -0.04 2.34 2.17 2ctqA11 LEU 31 H -0.01 -0.10 -0.53 -0.55 8.37 7.19 2ctqA11 LEU 31 HA 0.02 0.13 0.47 -0.75 4.35 4.21 2ctqA11 LEU 31 HB2 0.01 -0.07 0.02 -0.04 1.64 1.56 2ctqA11 LEU 31 HB3 0.01 0.03 -0.04 -0.04 1.64 1.60 2ctqA11 LEU 31 HG -0.01 -0.06 -0.05 -0.04 1.64 1.47 2ctqA11 LEU 31 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2ctqA11 LEU 31 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 2ctqA11 SER 32 H 0.04 -0.04 -0.12 -0.55 8.46 7.79 2ctqA11 SER 32 HA 0.04 -0.03 0.41 -0.75 4.49 4.15 2ctqA11 SER 32 HB2 0.08 -0.02 0.20 -0.04 3.95 4.18 2ctqA11 SER 32 HB3 0.06 0.03 -0.03 -0.04 3.93 3.95 2ctqA11 SER 33 H 0.03 0.05 0.21 -0.55 8.46 8.20 2ctqA11 SER 33 HA 0.03 0.28 0.66 -0.75 4.49 4.71 2ctqA11 SER 33 HB2 0.02 -0.06 0.14 -0.04 3.95 4.01 2ctqA11 SER 33 HB3 0.02 -0.08 0.12 -0.04 3.93 3.94 2ctqA11 VAL 34 H 0.02 0.25 0.14 -0.55 8.24 8.10 2ctqA11 VAL 34 HA 0.01 0.09 0.31 -0.75 4.13 3.79 2ctqA11 VAL 34 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 2ctqA11 VAL 34 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.87 2ctqA11 VAL 34 HG23 0.00 0.05 0.09 -0.04 0.95 1.05 2ctqA11 GLU 35 H 0.02 0.11 -0.15 -0.55 8.60 8.03 2ctqA11 GLU 35 HA 0.02 0.06 0.33 -0.75 4.29 3.95 2ctqA11 GLU 35 HB2 0.02 -0.06 0.05 -0.04 2.09 2.06 2ctqA11 GLU 35 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 2ctqA11 GLU 35 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 2ctqA11 GLU 35 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 2ctqA11 GLN 36 H 0.03 0.12 -0.37 -0.55 8.47 7.70 2ctqA11 GLN 36 HA 0.03 0.05 0.48 -0.75 4.36 4.17 2ctqA11 GLN 36 HB2 0.03 -0.04 0.10 -0.04 2.15 2.19 2ctqA11 GLN 36 HB3 0.03 0.06 0.15 -0.04 2.02 2.22 2ctqA11 GLN 36 HG2 0.03 -0.05 -0.01 -0.04 2.40 2.33 2ctqA11 GLN 36 HG3 0.04 0.07 -0.31 -0.04 2.39 2.14 2ctqA11 GLN 36 HE21 0.04 -0.04 0.05 -0.04 6.97 6.98 2ctqA11 GLN 36 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 2ctqA11 ILE 37 H 0.04 0.57 -0.06 -0.55 8.25 8.24 2ctqA11 ILE 37 HA 0.05 0.04 0.27 -0.75 4.18 3.79 2ctqA11 ILE 37 HB 0.01 0.03 0.11 -0.04 1.89 2.00 2ctqA11 ILE 37 HG12 0.06 -0.05 -0.15 -0.04 1.49 1.31 2ctqA11 ILE 37 HG13 0.04 0.10 -0.34 -0.04 1.21 0.97 2ctqA11 ILE 37 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.72 2ctqA11 ILE 37 HD13 0.02 0.01 -0.26 -0.04 0.88 0.62 2ctqA11 LEU 38 H 0.04 0.65 -0.12 -0.55 8.37 8.39 2ctqA11 LEU 38 HA 0.10 -0.01 0.33 -0.75 4.35 4.02 2ctqA11 LEU 38 HB2 0.05 0.05 0.15 -0.04 1.64 1.85 2ctqA11 LEU 38 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 2ctqA11 LEU 38 HG 0.01 0.18 -0.01 -0.04 1.64 1.78 2ctqA11 LEU 38 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 2ctqA11 LEU 38 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 2ctqA11 ALA 39 H 0.06 0.35 -0.03 -0.55 8.40 8.23 2ctqA11 ALA 39 HA 0.06 -0.04 0.38 -0.75 4.34 3.99 2ctqA11 ALA 39 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 2ctqA11 GLU 40 H 0.07 0.53 -0.25 -0.55 8.60 8.40 2ctqA11 GLU 40 HA 0.04 -0.08 0.42 -0.75 4.29 3.92 2ctqA11 GLU 40 HB2 0.08 0.16 0.20 -0.04 2.09 2.48 2ctqA11 GLU 40 HB3 0.06 0.27 0.11 -0.04 1.99 2.39 2ctqA11 GLU 40 HG2 0.04 -0.08 0.06 -0.04 2.34 2.32 2ctqA11 GLU 40 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 2ctqA11 PHE 41 H 0.20 0.67 -0.00 -0.55 8.34 8.65 2ctqA11 PHE 41 HA 0.01 0.02 0.47 -0.75 4.62 4.37 2ctqA11 PHE 41 HB2 -0.02 -0.07 0.10 -0.04 3.15 3.12 2ctqA11 PHE 41 HB3 -0.00 0.16 0.23 -0.04 3.06 3.41 2ctqA11 PHE 41 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 2ctqA11 PHE 41 HE2 -0.07 -0.09 -0.47 -0.04 7.38 6.71 2ctqA11 PHE 41 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 2ctqA11 LYS 42 H 0.08 0.56 -0.10 -0.55 8.42 8.41 2ctqA11 LYS 42 HA -0.38 0.02 0.41 -0.75 4.32 3.62 2ctqA11 LYS 42 HB2 0.01 0.15 0.21 -0.04 1.87 2.21 2ctqA11 LYS 42 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.67 2ctqA11 LYS 42 HG2 0.06 -0.02 -0.01 -0.04 1.46 1.45 2ctqA11 LYS 42 HG3 0.22 0.00 -0.05 -0.04 1.46 1.59 2ctqA11 LYS 42 HD2 0.10 -0.04 -0.25 -0.04 1.69 1.46 2ctqA11 LYS 42 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 2ctqA11 LYS 42 HE2 0.14 -0.00 -0.06 -0.04 2.99 3.03 2ctqA11 LYS 42 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 2ctqA11 VAL 43 H -0.03 0.70 0.07 -0.55 8.24 8.43 2ctqA11 VAL 43 HA -0.03 -0.00 0.44 -0.75 4.13 3.78 2ctqA11 VAL 43 HB -0.01 -0.03 0.02 -0.04 2.12 2.07 2ctqA11 VAL 43 HG13 -0.00 0.01 0.04 -0.04 0.97 0.97 2ctqA11 VAL 43 HG23 0.01 0.08 0.15 -0.04 0.95 1.14 2ctqA11 ARG 44 H -0.03 0.67 -0.06 -0.55 8.46 8.49 2ctqA11 ARG 44 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 2ctqA11 ARG 44 HB2 0.00 0.18 0.23 -0.04 1.90 2.27 2ctqA11 ARG 44 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 2ctqA11 ARG 44 HG2 0.01 -0.09 0.04 -0.04 1.67 1.59 2ctqA11 ARG 44 HG3 0.02 -0.05 0.09 -0.04 1.67 1.68 2ctqA11 ARG 44 HD2 0.05 0.14 -0.10 -0.04 3.22 3.27 2ctqA11 ARG 44 HD3 0.04 0.17 0.09 -0.04 3.22 3.49 2ctqA11 ALA 45 H -0.18 0.54 -0.30 -0.55 8.40 7.92 2ctqA11 ALA 45 HA 0.07 0.03 0.40 -0.75 4.34 4.09 2ctqA11 ALA 45 HB3 -0.18 -0.01 0.08 -0.04 1.41 1.26 2ctqA11 LEU 46 H -0.06 0.57 -0.19 -0.55 8.37 8.14 2ctqA11 LEU 46 HA -0.05 -0.03 0.49 -0.75 4.35 4.02 2ctqA11 LEU 46 HB2 -0.05 0.08 0.25 -0.04 1.64 1.88 2ctqA11 LEU 46 HB3 -0.05 -0.07 -0.01 -0.04 1.64 1.47 2ctqA11 LEU 46 HG -0.12 0.07 0.05 -0.04 1.64 1.60 2ctqA11 LEU 46 HD13 -0.06 -0.05 -0.13 -0.04 0.93 0.64 2ctqA11 LEU 46 HD23 -0.23 -0.03 -0.00 -0.04 0.89 0.59 2ctqA11 GLU 47 H 0.01 0.78 0.04 -0.55 8.60 8.89 2ctqA11 GLU 47 HA 0.10 -0.02 0.38 -0.75 4.29 4.00 2ctqA11 GLU 47 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 2ctqA11 GLU 47 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 2ctqA11 GLU 47 HG2 0.02 -0.08 0.06 -0.04 2.34 2.29 2ctqA11 GLU 47 HG3 0.01 0.16 0.14 -0.04 2.34 2.60 2ctqA11 CYS 48 H 0.05 0.27 -0.67 -0.55 8.50 7.59 2ctqA11 CYS 48 HA -0.05 0.15 0.84 -0.75 4.58 4.77 2ctqA11 CYS 48 HB2 0.02 0.20 0.11 -0.04 2.97 3.26 2ctqA11 CYS 48 HB3 0.00 -0.10 0.24 -0.04 2.97 3.07 2ctqA11 HIS 49 H 0.24 0.45 -0.38 -0.55 8.41 8.17 2ctqA11 HIS 49 HA -0.20 0.13 0.67 -0.75 4.63 4.48 2ctqA11 HIS 49 HB2 -0.12 0.16 0.33 -0.04 3.26 3.60 2ctqA11 HIS 49 HB3 -0.14 -0.22 0.07 -0.04 3.20 2.87 2ctqA11 HIS 49 HD2 -0.47 0.09 -0.12 -0.04 6.97 6.43 2ctqA11 HIS 49 HE1 -0.28 -0.01 0.02 -0.04 7.75 7.43 2ctqA11 PRO 50 HA -0.04 0.33 0.37 -0.51 4.44 4.59 2ctqA11 PRO 50 HB2 -0.12 0.04 -0.05 -0.04 2.28 2.11 2ctqA11 PRO 50 HB3 -0.12 -0.00 0.09 -0.04 2.02 1.94 2ctqA11 PRO 50 HG2 -0.51 -0.08 0.13 -0.04 2.03 1.54 2ctqA11 PRO 50 HG3 -0.36 0.05 0.10 -0.04 2.03 1.78 2ctqA11 PRO 50 HD2 -1.96 0.09 0.25 -0.04 3.68 2.01 2ctqA11 PRO 50 HD3 -0.53 0.26 0.18 -0.04 3.65 3.52 2ctqA11 ASP 51 H -0.13 0.15 -0.03 -0.55 8.40 7.84 2ctqA11 ASP 51 HA -0.02 0.06 0.28 -0.75 4.63 4.20 2ctqA11 ASP 51 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 2ctqA11 ASP 51 HB3 0.20 -0.01 0.01 -0.04 2.70 2.86 2ctqA11 LYS 52 H 0.02 0.00 -0.69 -0.55 8.42 7.21 2ctqA11 LYS 52 HA -0.18 0.08 0.61 -0.75 4.32 4.08 2ctqA11 LYS 52 HB2 -0.22 0.06 0.04 -0.04 1.87 1.70 2ctqA11 LYS 52 HB3 -0.67 0.02 -0.04 -0.04 1.79 1.06 2ctqA11 LYS 52 HG2 -0.19 0.01 -0.01 -0.04 1.46 1.24 2ctqA11 LYS 52 HG3 -0.17 -0.01 -0.02 -0.04 1.46 1.22 2ctqA11 LYS 52 HD2 -0.13 -0.16 -0.16 -0.04 1.69 1.20 2ctqA11 LYS 52 HD3 -0.26 0.07 -0.00 -0.04 1.68 1.44 2ctqA11 LYS 52 HE2 -0.16 0.01 -0.03 -0.04 2.99 2.76 2ctqA11 LYS 52 HE3 -0.15 0.00 -0.08 -0.04 2.99 2.72 2ctqA11 HIS 53 H -0.07 0.33 -0.20 -0.55 8.41 7.93 2ctqA11 HIS 53 HA -0.01 0.12 0.94 -0.75 4.63 4.92 2ctqA11 HIS 53 HB2 -0.02 0.07 0.18 -0.04 3.26 3.44 2ctqA11 HIS 53 HB3 -0.02 -0.14 0.08 -0.04 3.20 3.09 2ctqA11 HIS 53 HD2 -0.00 0.06 -0.04 -0.04 6.97 6.94 2ctqA11 HIS 53 HE1 -0.01 -0.08 -0.00 -0.04 7.75 7.61 2ctqA11 PRO 54 HA -0.00 0.12 0.36 -0.51 4.44 4.41 2ctqA11 PRO 54 HB2 -0.00 -0.01 -0.06 -0.04 2.28 2.17 2ctqA11 PRO 54 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 2ctqA11 PRO 54 HG2 0.00 -0.13 0.11 -0.04 2.03 1.97 2ctqA11 PRO 54 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 2ctqA11 PRO 54 HD2 0.00 0.09 0.16 -0.04 3.68 3.90 2ctqA11 PRO 54 HD3 -0.04 0.28 -0.40 -0.04 3.65 3.45 2ctqA11 GLU 55 H 0.02 0.18 -0.02 -0.55 8.60 8.23 2ctqA11 GLU 55 HA 0.01 0.03 0.32 -0.75 4.29 3.89 2ctqA11 GLU 55 HB2 0.03 -0.00 0.03 -0.04 2.09 2.10 2ctqA11 GLU 55 HB3 0.01 0.00 0.01 -0.04 1.99 1.98 2ctqA11 GLU 55 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2ctqA11 GLU 55 HG3 0.01 0.00 0.07 -0.04 2.34 2.38 2ctqA11 ASN 56 H 0.04 0.10 -0.90 -0.55 8.53 7.21 2ctqA11 ASN 56 HA 0.00 0.15 0.91 -0.75 4.76 5.08 2ctqA11 ASN 56 HB2 -0.00 -0.02 -0.02 -0.04 2.88 2.80 2ctqA11 ASN 56 HB3 0.00 0.10 0.17 -0.04 2.79 3.02 2ctqA11 ASN 56 HD21 -0.05 0.09 0.01 -0.04 7.03 7.04 2ctqA11 ASN 56 HD22 -0.03 0.00 -0.05 -0.04 7.74 7.62 2ctqA11 PRO 57 HA -0.01 0.13 0.49 -0.51 4.44 4.54 2ctqA11 PRO 57 HB2 -0.00 -0.03 0.04 -0.04 2.28 2.25 2ctqA11 PRO 57 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2ctqA11 PRO 57 HG2 0.00 -0.04 0.06 -0.04 2.03 2.01 2ctqA11 PRO 57 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2ctqA11 PRO 57 HD2 0.00 0.04 0.33 -0.04 3.68 4.01 2ctqA11 PRO 57 HD3 0.00 0.38 -0.14 -0.04 3.65 3.85 2ctqA11 LYS 58 H -0.00 0.17 -0.33 -0.55 8.42 7.70 2ctqA11 LYS 58 HA 0.00 0.07 0.46 -0.75 4.32 4.10 2ctqA11 LYS 58 HB2 -0.01 0.03 0.03 -0.04 1.87 1.89 2ctqA11 LYS 58 HB3 -0.00 0.01 0.04 -0.04 1.79 1.80 2ctqA11 LYS 58 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 2ctqA11 LYS 58 HG3 -0.00 0.03 0.03 -0.04 1.46 1.48 2ctqA11 LYS 58 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 2ctqA11 LYS 58 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 2ctqA11 LYS 58 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2ctqA11 LYS 58 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2ctqA11 ALA 59 H -0.01 0.38 -0.45 -0.55 8.40 7.77 2ctqA11 ALA 59 HA -0.00 0.02 0.43 -0.75 4.34 4.04 2ctqA11 ALA 59 HB3 -0.01 0.07 -0.02 -0.04 1.41 1.40 2ctqA11 VAL 60 H -0.01 0.32 -0.31 -0.55 8.24 7.69 2ctqA11 VAL 60 HA 0.00 0.03 0.43 -0.75 4.13 3.84 2ctqA11 VAL 60 HB 0.00 0.09 0.16 -0.04 2.12 2.34 2ctqA11 VAL 60 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2ctqA11 VAL 60 HG23 -0.04 -0.01 0.12 -0.04 0.95 0.98 2ctqA11 GLU 61 H 0.01 0.25 -0.18 -0.55 8.60 8.14 2ctqA11 GLU 61 HA 0.02 0.02 0.36 -0.75 4.29 3.93 2ctqA11 GLU 61 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 2ctqA11 GLU 61 HB3 0.01 0.20 0.15 -0.04 1.99 2.30 2ctqA11 GLU 61 HG2 -0.00 -0.02 -0.23 -0.04 2.34 2.05 2ctqA11 GLU 61 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 2ctqA11 THR 62 H 0.02 0.32 -0.35 -0.55 8.28 7.73 2ctqA11 THR 62 HA 0.00 -0.03 0.48 -0.75 4.39 4.09 2ctqA11 THR 62 HB 0.04 0.31 0.22 -0.04 4.32 4.85 2ctqA11 THR 62 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 2ctqA11 PHE 63 H 0.15 0.59 0.05 -0.55 8.34 8.58 2ctqA11 PHE 63 HA -0.00 0.00 0.39 -0.75 4.62 4.25 2ctqA11 PHE 63 HB2 -0.12 0.15 0.20 -0.04 3.15 3.34 2ctqA11 PHE 63 HB3 -0.08 0.09 0.15 -0.04 3.06 3.18 2ctqA11 PHE 63 HD2 -0.05 0.03 0.02 -0.04 7.28 7.24 2ctqA11 PHE 63 HE2 0.05 -0.00 -0.02 -0.04 7.38 7.36 2ctqA11 PHE 63 HZ 0.21 -0.02 -0.01 -0.04 7.32 7.46 2ctqA11 GLN 64 H 0.04 0.42 -0.68 -0.55 8.47 7.70 2ctqA11 GLN 64 HA -0.11 0.05 0.51 -0.75 4.36 4.06 2ctqA11 GLN 64 HB2 -0.01 0.30 0.19 -0.04 2.15 2.58 2ctqA11 GLN 64 HB3 -0.03 -0.07 0.01 -0.04 2.02 1.89 2ctqA11 GLN 64 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.30 2ctqA11 GLN 64 HG3 0.04 0.15 -0.06 -0.04 2.39 2.47 2ctqA11 GLN 64 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2ctqA11 GLN 64 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2ctqA11 LYS 65 H -0.05 0.46 0.08 -0.55 8.42 8.36 2ctqA11 LYS 65 HA -0.14 0.03 0.61 -0.75 4.32 4.07 2ctqA11 LYS 65 HB2 -0.20 -0.11 0.11 -0.04 1.87 1.62 2ctqA11 LYS 65 HB3 -0.10 0.03 0.13 -0.04 1.79 1.81 2ctqA11 LYS 65 HG2 -0.04 0.17 0.30 -0.04 1.46 1.86 2ctqA11 LYS 65 HG3 -0.07 0.01 -0.15 -0.04 1.46 1.20 2ctqA11 LYS 65 HD2 -0.08 -0.08 -0.02 -0.04 1.69 1.47 2ctqA11 LYS 65 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.55 2ctqA11 LYS 65 HE2 -0.02 0.03 0.06 -0.04 2.99 3.03 2ctqA11 LYS 65 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2ctqA11 LEU 66 H -0.04 0.61 -0.18 -0.55 8.37 8.21 2ctqA11 LEU 66 HA 0.04 0.04 0.48 -0.75 4.35 4.14 2ctqA11 LEU 66 HB2 0.07 0.07 0.05 -0.04 1.64 1.79 2ctqA11 LEU 66 HB3 0.21 0.01 -0.08 -0.04 1.64 1.75 2ctqA11 LEU 66 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 2ctqA11 LEU 66 HD13 0.06 0.00 -0.26 -0.04 0.93 0.69 2ctqA11 LEU 66 HD23 0.08 -0.02 -0.12 -0.04 0.89 0.79 2ctqA11 GLN 67 H -0.11 0.43 -0.21 -0.55 8.47 8.03 2ctqA11 GLN 67 HA -0.33 0.08 0.56 -0.75 4.36 3.92 2ctqA11 GLN 67 HB2 -0.17 -0.07 0.11 -0.04 2.15 1.97 2ctqA11 GLN 67 HB3 -0.41 0.09 0.13 -0.04 2.02 1.80 2ctqA11 GLN 67 HG2 -0.32 0.26 0.24 -0.04 2.40 2.54 2ctqA11 GLN 67 HG3 -0.17 0.00 -0.25 -0.04 2.39 1.93 2ctqA11 GLN 67 HE21 -0.36 0.09 -0.04 -0.04 6.97 6.62 2ctqA11 GLN 67 HE22 -0.07 -0.05 -0.02 -0.04 7.69 7.50 2ctqA11 LYS 68 H -0.14 0.15 -0.53 -0.55 8.42 7.35 2ctqA11 LYS 68 HA -0.10 0.12 0.58 -0.75 4.32 4.16 2ctqA11 LYS 68 HB2 -0.08 0.16 0.12 -0.04 1.87 2.03 2ctqA11 LYS 68 HB3 -0.14 -0.01 0.20 -0.04 1.79 1.79 2ctqA11 LYS 68 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.34 2ctqA11 LYS 68 HG3 0.05 -0.07 -0.32 -0.04 1.46 1.08 2ctqA11 LYS 68 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2ctqA11 LYS 68 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 2ctqA11 LYS 68 HE2 0.11 0.00 -0.04 -0.04 2.99 3.01 2ctqA11 LYS 68 HE3 0.15 -0.06 -0.07 -0.04 2.99 2.96 2ctqA11 ALA 69 H -0.20 0.50 -0.06 -0.55 8.40 8.10 2ctqA11 ALA 69 HA 0.05 -0.01 0.35 -0.75 4.34 3.97 2ctqA11 ALA 69 HB3 -0.23 0.07 0.10 -0.04 1.41 1.32 2ctqA11 LYS 70 H -0.25 0.30 -0.51 -0.55 8.42 7.41 2ctqA11 LYS 70 HA -0.22 -0.00 0.29 -0.75 4.32 3.63 2ctqA11 LYS 70 HB2 -0.84 0.11 0.07 -0.04 1.87 1.16 2ctqA11 LYS 70 HB3 -0.67 0.11 0.01 -0.04 1.79 1.20 2ctqA11 LYS 70 HG2 -0.32 -0.00 -0.44 -0.04 1.46 0.66 2ctqA11 LYS 70 HG3 -0.37 -0.07 -0.06 -0.04 1.46 0.92 2ctqA11 LYS 70 HD2 -1.12 0.00 -0.04 -0.04 1.69 0.50 2ctqA11 LYS 70 HD3 -0.90 0.08 -0.01 -0.04 1.68 0.82 2ctqA11 LYS 70 HE2 -0.17 0.03 -0.04 -0.04 2.99 2.77 2ctqA11 LYS 70 HE3 -0.20 -0.03 -0.10 -0.04 2.99 2.62 2ctqA11 GLU 71 H -0.22 0.35 -0.29 -0.55 8.60 7.90 2ctqA11 GLU 71 HA -0.12 -0.01 0.33 -0.75 4.29 3.73 2ctqA11 GLU 71 HB2 -0.12 0.13 0.14 -0.04 2.09 2.20 2ctqA11 GLU 71 HB3 -0.07 0.06 0.02 -0.04 1.99 1.96 2ctqA11 GLU 71 HG2 -0.07 -0.05 0.04 -0.04 2.34 2.22 2ctqA11 GLU 71 HG3 -0.06 0.03 0.01 -0.04 2.34 2.28 2ctqA11 ILE 72 H -0.09 0.40 -0.35 -0.55 8.25 7.66 2ctqA11 ILE 72 HA -0.06 -0.04 0.32 -0.75 4.18 3.66 2ctqA11 ILE 72 HB -0.15 0.12 0.13 -0.04 1.89 1.95 2ctqA11 ILE 72 HG12 0.03 0.29 -0.03 -0.04 1.49 1.74 2ctqA11 ILE 72 HG13 0.02 -0.09 -0.07 -0.04 1.21 1.03 2ctqA11 ILE 72 HG23 -0.47 -0.04 -0.19 -0.04 0.93 0.19 2ctqA11 ILE 72 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.86 2ctqA11 LEU 73 H -0.15 0.67 -0.11 -0.55 8.37 8.23 2ctqA11 LEU 73 HA -0.13 0.04 0.49 -0.75 4.35 3.99 2ctqA11 LEU 73 HB2 -0.13 -0.00 0.11 -0.04 1.64 1.57 2ctqA11 LEU 73 HB3 -0.11 -0.03 -0.09 -0.04 1.64 1.37 2ctqA11 LEU 73 HG -0.28 0.08 -0.04 -0.04 1.64 1.36 2ctqA11 LEU 73 HD13 -0.22 -0.00 -0.18 -0.04 0.93 0.48 2ctqA11 LEU 73 HD23 -0.50 -0.02 -0.12 -0.04 0.89 0.20 2ctqA11 THR 74 H -0.10 0.56 0.12 -0.55 8.28 8.31 2ctqA11 THR 74 HA -0.04 -0.12 0.31 -0.75 4.39 3.78 2ctqA11 THR 74 HB -0.06 -0.09 -0.01 -0.04 4.32 4.12 2ctqA11 THR 74 HG23 -0.11 -0.02 0.01 -0.04 1.22 1.06 2ctqA11 ASN 75 H -0.05 0.32 -0.79 -0.55 8.53 7.46 2ctqA11 ASN 75 HA -0.02 0.01 0.73 -0.75 4.76 4.73 2ctqA11 ASN 75 HB2 -0.03 0.43 0.19 -0.04 2.88 3.43 2ctqA11 ASN 75 HB3 -0.01 -0.35 0.07 -0.04 2.79 2.46 2ctqA11 ASN 75 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2ctqA11 ASN 75 HD22 -0.01 -0.06 0.10 -0.04 7.74 7.72 2ctqA11 GLU 76 H -0.00 0.17 0.25 -0.55 8.60 8.47 2ctqA11 GLU 76 HA 0.02 0.16 0.46 -0.75 4.29 4.18 2ctqA11 GLU 76 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2ctqA11 GLU 76 HB3 0.01 0.06 0.17 -0.04 1.99 2.19 2ctqA11 GLU 76 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 2ctqA11 GLU 76 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2ctqA11 GLU 77 H 0.01 0.05 -0.11 -0.55 8.60 8.01 2ctqA11 GLU 77 HA 0.03 0.11 0.46 -0.75 4.29 4.14 2ctqA11 GLU 77 HB2 0.02 0.06 0.02 -0.04 2.09 2.15 2ctqA11 GLU 77 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2ctqA11 GLU 77 HG2 0.01 -0.16 0.08 -0.04 2.34 2.23 2ctqA11 GLU 77 HG3 0.02 0.09 -0.04 -0.04 2.34 2.37 2ctqA11 SER 78 H 0.02 0.07 -0.13 -0.55 8.46 7.87 2ctqA11 SER 78 HA 0.09 0.02 0.47 -0.75 4.49 4.32 2ctqA11 SER 78 HB2 -0.00 0.23 0.22 -0.04 3.95 4.35 2ctqA11 SER 78 HB3 0.03 -0.07 0.07 -0.04 3.93 3.91 2ctqA11 ARG 79 H 0.01 0.61 -0.01 -0.55 8.46 8.51 2ctqA11 ARG 79 HA -0.03 -0.08 0.31 -0.75 4.34 3.79 2ctqA11 ARG 79 HB2 -0.02 0.41 0.30 -0.04 1.90 2.55 2ctqA11 ARG 79 HB3 0.03 -0.05 0.16 -0.04 1.80 1.89 2ctqA11 ARG 79 HG2 0.08 -0.05 -0.16 -0.04 1.67 1.50 2ctqA11 ARG 79 HG3 0.01 -0.12 0.02 -0.04 1.67 1.53 2ctqA11 ARG 79 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.24 2ctqA11 ARG 79 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2ctqA11 ALA 80 H 0.06 0.41 -0.37 -0.55 8.40 7.95 2ctqA11 ALA 80 HA 0.08 -0.00 0.40 -0.75 4.34 4.07 2ctqA11 ALA 80 HB3 0.06 0.05 0.13 -0.04 1.41 1.61 2ctqA11 ARG 81 H 0.13 0.41 -0.09 -0.55 8.46 8.37 2ctqA11 ARG 81 HA 0.23 0.01 0.38 -0.75 4.34 4.20 2ctqA11 ARG 81 HB2 0.31 0.13 0.20 -0.04 1.90 2.49 2ctqA11 ARG 81 HB3 0.53 -0.06 0.02 -0.04 1.80 2.26 2ctqA11 ARG 81 HG2 0.13 0.10 0.14 -0.04 1.67 2.00 2ctqA11 ARG 81 HG3 0.15 -0.03 0.04 -0.04 1.67 1.79 2ctqA11 ARG 81 HD2 0.27 -0.02 0.02 -0.04 3.22 3.45 2ctqA11 ARG 81 HD3 0.13 -0.02 0.03 -0.04 3.22 3.31 2ctqA11 TYR 82 H 0.22 0.67 -0.17 -0.55 8.29 8.46 2ctqA11 TYR 82 HA -0.09 -0.06 0.37 -0.75 4.56 4.03 2ctqA11 TYR 82 HB2 -0.57 0.01 0.07 -0.04 3.06 2.53 2ctqA11 TYR 82 HB3 -0.20 0.28 0.15 -0.04 2.98 3.17 2ctqA11 TYR 82 HD2 -0.93 0.05 0.00 -0.04 7.15 6.24 2ctqA11 TYR 82 HE2 -0.40 -0.03 0.01 -0.04 6.85 6.38 2ctqA11 ASP 83 H 0.10 0.53 -0.14 -0.55 8.40 8.34 2ctqA11 ASP 83 HA -0.19 -0.07 0.39 -0.75 4.63 4.01 2ctqA11 ASP 83 HB2 0.07 0.26 0.16 -0.04 2.71 3.16 2ctqA11 ASP 83 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 2ctqA11 HIS 84 H 0.16 0.47 -0.44 -0.55 8.41 8.05 2ctqA11 HIS 84 HA -0.05 0.01 0.45 -0.75 4.63 4.28 2ctqA11 HIS 84 HB2 0.07 -0.01 0.14 -0.04 3.26 3.43 2ctqA11 HIS 84 HB3 0.06 0.13 0.17 -0.04 3.20 3.53 2ctqA11 HIS 84 HD2 0.02 -0.02 -0.10 -0.04 6.97 6.83 2ctqA11 HIS 84 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 2ctqA11 TRP 85 H 0.11 0.51 -0.02 -0.55 7.97 8.02 2ctqA11 TRP 85 HA -0.53 0.03 0.49 -0.75 4.62 3.86 2ctqA11 TRP 85 HB2 -0.63 -0.01 0.12 -0.04 3.23 2.67 2ctqA11 TRP 85 HB3 -0.13 0.17 0.24 -0.04 3.23 3.47 2ctqA11 TRP 85 HD1 -0.81 0.02 0.01 -0.04 7.22 6.40 2ctqA11 TRP 85 HE1 -0.06 0.38 -0.07 -0.04 10.20 10.41 2ctqA11 TRP 85 HE3 -0.36 0.08 -0.10 -0.04 7.59 7.17 2ctqA11 TRP 85 HZ2 0.05 0.13 -0.03 -0.04 7.44 7.55 2ctqA11 TRP 85 HZ3 -0.04 -0.00 0.03 -0.04 7.13 7.07 2ctqA11 TRP 85 HH2 0.06 0.04 0.02 -0.04 7.19 7.28 2ctqA11 ARG 86 H -0.04 0.46 -0.08 -0.55 8.46 8.26 2ctqA11 ARG 86 HA -0.52 -0.00 0.42 -0.75 4.34 3.48 2ctqA11 ARG 86 HB2 -0.18 0.18 0.18 -0.04 1.90 2.05 2ctqA11 ARG 86 HB3 -0.13 -0.00 0.02 -0.04 1.80 1.64 2ctqA11 ARG 86 HG2 0.23 -0.05 0.06 -0.04 1.67 1.88 2ctqA11 ARG 86 HG3 -0.64 0.06 -0.00 -0.04 1.67 1.05 2ctqA11 ARG 86 HD2 0.05 -0.11 0.01 -0.04 3.22 3.13 2ctqA11 ARG 86 HD3 -0.06 0.03 0.02 -0.04 3.22 3.17 2ctqA11 ARG 87 H -0.25 0.41 -0.23 -0.55 8.46 7.84 2ctqA11 ARG 87 HA -0.21 0.04 0.44 -0.75 4.34 3.85 2ctqA11 ARG 87 HB2 -0.17 -0.05 0.08 -0.04 1.90 1.72 2ctqA11 ARG 87 HB3 -0.15 -0.02 0.12 -0.04 1.80 1.70 2ctqA11 ARG 87 HG2 -0.26 0.01 0.23 -0.04 1.67 1.61 2ctqA11 ARG 87 HG3 -0.41 0.13 -0.04 -0.04 1.67 1.30 2ctqA11 ARG 87 HD2 -0.11 -0.06 0.01 -0.04 3.22 3.02 2ctqA11 ARG 87 HD3 -0.38 -0.04 0.03 -0.04 3.22 2.78 2ctqA11 SER 88 H -0.48 0.19 -0.45 -0.55 8.46 7.17 2ctqA11 SER 88 HA -0.32 0.06 0.55 -0.75 4.49 4.03 2ctqA11 SER 88 HB2 -0.60 0.04 0.26 -0.04 3.95 3.61 2ctqA11 SER 88 HB3 -0.39 -0.10 0.02 -0.04 3.93 3.42 2ctqA11 GLN 89 H -0.84 0.53 -0.01 -0.55 8.47 7.61 2ctqA11 GLN 89 HA -0.83 -0.03 0.32 -0.75 4.36 3.07 2ctqA11 GLN 89 HB2 -0.28 0.20 -0.20 -0.04 2.15 1.83 2ctqA11 GLN 89 HB3 -0.26 -0.07 0.19 -0.04 2.02 1.84 2ctqA11 GLN 89 HG2 -0.32 -0.08 0.05 -0.04 2.40 2.00 2ctqA11 GLN 89 HG3 -0.34 0.21 -0.16 -0.04 2.39 2.06 2ctqA11 GLN 89 HE21 -0.18 0.11 -0.04 -0.04 6.97 6.83 2ctqA11 GLN 89 HE22 -0.12 -0.09 -0.01 -0.04 7.69 7.43 2ctqA11 MET 90 H -0.85 0.03 -0.13 -0.55 8.47 6.96 2ctqA11 MET 90 HA -0.17 0.05 0.28 -0.75 4.52 3.93 2ctqA11 MET 90 HB2 0.08 0.15 0.03 -0.04 2.15 2.37 2ctqA11 MET 90 HB3 0.03 -0.12 0.09 -0.04 2.03 1.98 2ctqA11 MET 90 HG2 -0.51 -0.00 0.02 -0.04 2.63 2.10 2ctqA11 MET 90 HG3 -0.29 -0.04 0.02 -0.04 2.56 2.22 2ctqA11 MET 90 HE3 -0.07 -0.00 -0.01 -0.04 2.10 1.98 2ctqA11 SER 91 H -0.01 0.07 0.16 -0.55 8.46 8.14 2ctqA11 SER 91 HA 0.01 0.14 0.42 -0.75 4.49 4.31 2ctqA11 SER 91 HB2 0.04 -0.06 0.10 -0.04 3.95 3.99 2ctqA11 SER 91 HB3 0.03 0.00 0.06 -0.04 3.93 3.99 2ctqA11 MET 92 H 0.13 -0.03 -0.26 -0.55 8.47 7.77 2ctqA11 MET 92 HA 0.15 0.23 0.83 -0.75 4.52 4.97 2ctqA11 MET 92 HB2 0.13 0.02 0.07 -0.04 2.15 2.32 2ctqA11 MET 92 HB3 0.13 -0.03 -0.02 -0.04 2.03 2.06 2ctqA11 MET 92 HG2 0.24 0.15 -0.46 -0.04 2.63 2.52 2ctqA11 MET 92 HG3 0.18 -0.01 -0.13 -0.04 2.56 2.56 2ctqA11 MET 92 HE3 0.26 0.02 -0.06 -0.04 2.10 2.28 2ctqA11 PRO 93 HA 0.46 0.16 0.42 -0.51 4.44 4.97 2ctqA11 PRO 93 HB2 0.09 -0.13 0.04 -0.04 2.28 2.23 2ctqA11 PRO 93 HB3 0.17 0.13 0.12 -0.04 2.02 2.39 2ctqA11 PRO 93 HG2 0.10 -0.14 0.09 -0.04 2.03 2.03 2ctqA11 PRO 93 HG3 0.10 0.12 0.08 -0.04 2.03 2.29 2ctqA11 PRO 93 HD2 0.13 0.07 0.21 -0.04 3.68 4.06 2ctqA11 PRO 93 HD3 0.15 0.27 0.20 -0.04 3.65 4.22 2ctqA11 PHE 94 H -0.79 0.21 0.16 -0.55 8.34 7.37 2ctqA11 PHE 94 HA -0.73 0.09 0.34 -0.75 4.62 3.56 2ctqA11 PHE 94 HB2 -1.69 0.06 0.16 -0.04 3.15 1.63 2ctqA11 PHE 94 HB3 -0.49 -0.03 0.09 -0.04 3.06 2.58 2ctqA11 PHE 94 HD2 -0.32 0.01 -0.09 -0.04 7.28 6.85 2ctqA11 PHE 94 HE2 0.18 0.04 -0.09 -0.04 7.38 7.47 2ctqA11 PHE 94 HZ 0.17 0.04 -0.04 -0.04 7.32 7.45 2ctqA11 GLN 95 H 0.08 0.04 -0.35 -0.55 8.47 7.70 2ctqA11 GLN 95 HA 0.11 0.05 0.29 -0.75 4.36 4.05 2ctqA11 GLN 95 HB2 0.09 -0.02 0.05 -0.04 2.15 2.23 2ctqA11 GLN 95 HB3 0.06 -0.03 0.02 -0.04 2.02 2.02 2ctqA11 GLN 95 HG2 0.03 0.06 -0.20 -0.04 2.40 2.24 2ctqA11 GLN 95 HG3 0.05 0.00 -0.02 -0.04 2.39 2.38 2ctqA11 GLN 95 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2ctqA11 GLN 95 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2ctqA11 GLN 96 H 0.06 0.19 -0.22 -0.55 8.47 7.95 2ctqA11 GLN 96 HA 0.02 0.06 0.38 -0.75 4.36 4.07 2ctqA11 GLN 96 HB2 0.07 -0.03 0.08 -0.04 2.15 2.23 2ctqA11 GLN 96 HB3 0.12 0.07 0.03 -0.04 2.02 2.21 2ctqA11 GLN 96 HG2 0.08 -0.01 -0.04 -0.04 2.40 2.40 2ctqA11 GLN 96 HG3 0.10 0.00 -0.27 -0.04 2.39 2.19 2ctqA11 GLN 96 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 2ctqA11 GLN 96 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 2ctqA11 TRP 97 H 0.16 0.34 -0.23 -0.55 7.97 7.69 2ctqA11 TRP 97 HA -0.05 -0.01 0.31 -0.75 4.62 4.11 2ctqA11 TRP 97 HB2 -0.03 0.01 0.01 -0.04 3.23 3.18 2ctqA11 TRP 97 HB3 -0.57 0.05 0.13 -0.04 3.23 2.81 2ctqA11 TRP 97 HD1 0.07 -0.01 0.00 -0.04 7.22 7.23 2ctqA11 TRP 97 HE1 0.08 0.02 -0.03 -0.04 10.20 10.23 2ctqA11 TRP 97 HE3 -0.86 -0.01 -0.06 -0.04 7.59 6.63 2ctqA11 TRP 97 HZ2 0.13 0.02 -0.04 -0.04 7.44 7.51 2ctqA11 TRP 97 HZ3 0.26 -0.03 -0.12 -0.04 7.13 7.20 2ctqA11 TRP 97 HH2 0.15 0.01 -0.04 -0.04 7.19 7.27 2ctqA11 GLU 98 H -0.30 0.59 -0.13 -0.55 8.60 8.21 2ctqA11 GLU 98 HA -0.47 -0.08 0.29 -0.75 4.29 3.27 2ctqA11 GLU 98 HB2 -0.13 0.12 -0.01 -0.04 2.09 2.03 2ctqA11 GLU 98 HB3 -0.16 -0.07 0.04 -0.04 1.99 1.76 2ctqA11 GLU 98 HG2 -0.88 -0.10 0.01 -0.04 2.34 1.33 2ctqA11 GLU 98 HG3 -0.20 0.25 0.08 -0.04 2.34 2.43 2ctqA11 ALA 99 H -0.13 0.38 -0.59 -0.55 8.40 7.51 2ctqA11 ALA 99 HA -0.10 0.05 0.37 -0.75 4.34 3.91 2ctqA11 ALA 99 HB3 -0.05 -0.04 0.14 -0.04 1.41 1.41 2ctqA11 LEU 100 H -0.19 0.38 -0.04 -0.55 8.37 7.98 2ctqA11 LEU 100 HA -0.12 -0.05 0.26 -0.75 4.35 3.69 2ctqA11 LEU 100 HB2 -0.51 -0.04 0.10 -0.04 1.64 1.15 2ctqA11 LEU 100 HB3 -0.19 -0.05 -0.01 -0.04 1.64 1.35 2ctqA11 LEU 100 HG -0.09 0.06 0.11 -0.04 1.64 1.69 2ctqA11 LEU 100 HD13 -0.09 -0.03 0.02 -0.04 0.93 0.79 2ctqA11 LEU 100 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2ctqA11 ASN 101 H -0.45 0.14 -0.21 -0.55 8.53 7.47 2ctqA11 ASN 101 HA -0.22 -0.06 0.33 -0.75 4.76 4.06 2ctqA11 ASN 101 HB2 -0.46 -0.06 0.09 -0.04 2.88 2.41 2ctqA11 ASN 101 HB3 -0.24 0.06 0.10 -0.04 2.79 2.67 2ctqA11 ASN 101 HD21 -0.31 -0.02 -0.00 -0.04 7.03 6.65 2ctqA11 ASN 101 HD22 -0.13 -0.04 -0.01 -0.04 7.74 7.52 2ctqA11 ASP 102 H -0.17 0.42 -0.13 -0.55 8.40 7.98 2ctqA11 ASP 102 HA -0.08 0.07 0.95 -0.75 4.63 4.82 2ctqA11 ASP 102 HB2 -0.08 -0.08 -0.02 -0.04 2.71 2.48 2ctqA11 ASP 102 HB3 -0.08 -0.01 0.10 -0.04 2.70 2.67 2ctqA11 SER 103 H -0.06 0.13 0.09 -0.55 8.46 8.07 2ctqA11 SER 103 HA -0.05 0.09 0.36 -0.75 4.49 4.13 2ctqA11 SER 103 HB2 -0.03 -0.06 0.00 -0.04 3.95 3.82 2ctqA11 SER 103 HB3 -0.04 0.07 0.11 -0.04 3.93 4.03 2ctqA11 VAL 104 H -0.04 0.23 0.25 -0.55 8.24 8.13 2ctqA11 VAL 104 HA -0.03 0.12 0.83 -0.75 4.13 4.30 2ctqA11 VAL 104 HB -0.03 -0.00 0.28 -0.04 2.12 2.32 2ctqA11 VAL 104 HG13 -0.02 -0.00 0.00 -0.04 0.97 0.91 2ctqA11 VAL 104 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 2ctqA11 LYS 105 H -0.02 0.28 -0.01 -0.55 8.42 8.12 2ctqA11 LYS 105 HA -0.01 0.13 0.49 -0.75 4.32 4.17 2ctqA11 LYS 105 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 2ctqA11 LYS 105 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 2ctqA11 LYS 105 HG2 -0.01 -0.02 0.16 -0.04 1.46 1.55 2ctqA11 LYS 105 HG3 -0.01 0.01 0.05 -0.04 1.46 1.47 2ctqA11 LYS 105 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 2ctqA11 LYS 105 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2ctqA11 LYS 105 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2ctqA11 LYS 105 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2ctqA11 THR 106 H -0.01 0.45 -0.83 -0.55 8.28 7.34 2ctqA11 THR 106 HA -0.00 0.14 0.86 -0.75 4.39 4.63 2ctqA11 THR 106 HB -0.01 -0.02 -0.09 -0.04 4.32 4.16 2ctqA11 THR 106 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 2ctqA11 SER 107 H -0.00 0.16 0.12 -0.55 8.46 8.19 2ctqA11 SER 107 HA 0.00 0.17 0.90 -0.75 4.49 4.80 2ctqA11 SER 107 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 2ctqA11 SER 107 HB3 0.00 0.00 -0.01 -0.04 3.93 3.88 2ctqA11 GLY 108 H 0.00 0.15 0.16 -0.55 8.43 8.19 2ctqA11 GLY 108 HA2 0.00 0.23 0.86 -0.51 4.01 4.60 2ctqA11 GLY 108 HA3 0.00 0.02 0.23 -0.51 4.01 3.75 2ctqA11 PRO 109 HA 0.01 0.08 0.40 -0.51 4.44 4.41 2ctqA11 PRO 109 HB2 0.01 0.01 0.14 -0.04 2.28 2.39 2ctqA11 PRO 109 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2ctqA11 PRO 109 HG2 0.01 0.02 0.13 -0.04 2.03 2.14 2ctqA11 PRO 109 HG3 0.01 0.05 0.09 -0.04 2.03 2.13 2ctqA11 PRO 109 HD2 0.00 0.08 0.16 -0.04 3.68 3.89 2ctqA11 PRO 109 HD3 0.00 0.18 0.19 -0.04 3.65 3.99 2ctqA11 SER 110 H 0.01 0.36 0.33 -0.55 8.46 8.61 2ctqA11 SER 110 HA 0.01 0.15 0.89 -0.75 4.49 4.79 2ctqA11 SER 110 HB2 0.01 0.01 -0.06 -0.04 3.95 3.87 2ctqA11 SER 110 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 2ctqA11 SER 111 H 0.01 0.23 0.17 -0.55 8.46 8.32 2ctqA11 SER 111 HA 0.01 0.16 0.93 -0.75 4.49 4.84 2ctqA11 SER 111 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 2ctqA11 SER 111 HB3 0.01 0.00 -0.03 -0.04 3.93 3.87 2ctqA11 GLY 112 H 0.01 0.16 0.05 -0.55 8.43 8.11 2ctqA11 GLY 112 HA2 0.02 0.05 0.16 -0.51 4.01 3.73 2ctqA11 GLY 112 HA3 0.01 0.25 0.74 -0.51 4.01 4.51