============================================================================= 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 3.120 17.564 -6.770 -99.200 -91.000 TYR 22 0.840 -6.839 3.391 -1.597 -99.200 -91.000 TYR 23 0.840 -10.648 -2.359 -6.266 -99.200 -91.000 PHE 41 1.000 1.260 -6.208 1.051 -99.200 -91.000 HIS 49 0.900 10.356 -5.974 1.628 -99.200 -91.000 HIS 53 0.900 15.799 -5.095 -5.102 -99.200 -91.000 PHE 63 1.000 6.580 -2.894 2.395 -99.200 -91.000 TYR 82 0.840 -11.007 2.400 -2.970 -99.200 -91.000 HIS 84 0.900 -20.243 6.388 1.101 -99.200 -91.000 TRP 85 1.040 -12.710 9.271 -2.522 -99.200 -91.000 TRP6 85 1.020 -11.442 8.310 -4.263 -99.200 -91.000 PHE 94 1.000 -10.859 5.635 1.676 -99.200 -91.000 TRP 97 1.040 -14.935 11.145 2.480 -99.200 -91.000 TRP6 97 1.020 -15.742 8.996 3.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctqA2 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.60 2ctqA2 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2ctqA2 SER 2 H -0.00 0.15 0.04 -0.55 8.46 8.11 2ctqA2 SER 2 HA -0.00 0.17 0.88 -0.75 4.49 4.78 2ctqA2 SER 2 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 2ctqA2 SER 2 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.85 2ctqA2 SER 3 H -0.00 0.32 0.14 -0.55 8.46 8.36 2ctqA2 SER 3 HA -0.00 0.11 0.63 -0.75 4.49 4.48 2ctqA2 SER 3 HB2 -0.00 0.01 -0.09 -0.04 3.95 3.82 2ctqA2 SER 3 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.89 2ctqA2 GLY 4 H -0.00 0.09 0.13 -0.55 8.43 8.10 2ctqA2 GLY 4 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2ctqA2 GLY 4 HA3 -0.00 0.24 0.99 -0.51 4.01 4.72 2ctqA2 SER 5 H 0.00 0.19 0.21 -0.55 8.46 8.31 2ctqA2 SER 5 HA 0.00 0.14 0.54 -0.75 4.49 4.42 2ctqA2 SER 5 HB2 0.00 -0.01 -0.18 -0.04 3.95 3.72 2ctqA2 SER 5 HB3 0.00 -0.14 0.03 -0.04 3.93 3.79 2ctqA2 SER 6 H 0.00 0.07 0.13 -0.55 8.46 8.12 2ctqA2 SER 6 HA 0.00 0.22 0.79 -0.75 4.49 4.75 2ctqA2 SER 6 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 2ctqA2 SER 6 HB3 0.00 0.09 0.00 -0.04 3.93 3.98 2ctqA2 GLY 7 H 0.00 -0.04 0.10 -0.55 8.43 7.95 2ctqA2 GLY 7 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 2ctqA2 GLY 7 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 2ctqA2 MET 8 H 0.00 -0.02 0.18 -0.55 8.47 8.08 2ctqA2 MET 8 HA 0.00 0.25 0.93 -0.75 4.52 4.94 2ctqA2 MET 8 HB2 0.00 -0.06 0.12 -0.04 2.15 2.17 2ctqA2 MET 8 HB3 0.00 0.02 -0.01 -0.04 2.03 2.00 2ctqA2 MET 8 HG2 0.00 0.07 -0.02 -0.04 2.63 2.64 2ctqA2 MET 8 HG3 0.00 -0.06 -0.21 -0.04 2.56 2.25 2ctqA2 MET 8 HE3 0.00 0.00 -0.03 -0.04 2.10 2.03 2ctqA2 ASP 9 H 0.00 -0.04 0.15 -0.55 8.40 7.97 2ctqA2 ASP 9 HA 0.00 0.06 0.56 -0.75 4.63 4.50 2ctqA2 ASP 9 HB2 0.00 0.04 0.23 -0.04 2.71 2.94 2ctqA2 ASP 9 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 2ctqA2 ALA 10 H 0.00 0.24 0.21 -0.55 8.40 8.31 2ctqA2 ALA 10 HA 0.01 0.23 0.69 -0.75 4.34 4.52 2ctqA2 ALA 10 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 2ctqA2 ILE 11 H 0.01 0.14 -0.56 -0.55 8.25 7.30 2ctqA2 ILE 11 HA 0.02 0.09 0.80 -0.75 4.18 4.33 2ctqA2 ILE 11 HB 0.01 -0.00 0.11 -0.04 1.89 1.97 2ctqA2 ILE 11 HG12 -0.00 0.02 0.00 -0.04 1.49 1.46 2ctqA2 ILE 11 HG13 0.00 0.04 -0.10 -0.04 1.21 1.11 2ctqA2 ILE 11 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 2ctqA2 ILE 11 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2ctqA2 LEU 12 H 0.03 0.12 0.13 -0.55 8.37 8.10 2ctqA2 LEU 12 HA 0.03 0.07 0.29 -0.75 4.35 3.99 2ctqA2 LEU 12 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 2ctqA2 LEU 12 HB3 0.04 0.04 0.11 -0.04 1.64 1.78 2ctqA2 LEU 12 HG 0.06 0.00 -0.06 -0.04 1.64 1.61 2ctqA2 LEU 12 HD13 0.08 -0.01 -0.01 -0.04 0.93 0.95 2ctqA2 LEU 12 HD23 0.09 -0.01 -0.60 -0.04 0.89 0.32 2ctqA2 ASN 13 H 0.03 0.10 0.09 -0.55 8.53 8.20 2ctqA2 ASN 13 HA 0.05 0.14 0.52 -0.75 4.76 4.71 2ctqA2 ASN 13 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2ctqA2 ASN 13 HB3 0.00 -0.04 0.19 -0.04 2.79 2.91 2ctqA2 ASN 13 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 2ctqA2 ASN 13 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2ctqA2 TYR 14 H 0.15 0.36 0.21 -0.55 8.29 8.46 2ctqA2 TYR 14 HA 0.00 0.04 0.52 -0.75 4.56 4.37 2ctqA2 TYR 14 HB2 0.00 0.01 0.01 -0.04 3.06 3.04 2ctqA2 TYR 14 HB3 0.00 -0.00 0.09 -0.04 2.98 3.03 2ctqA2 TYR 14 HD2 0.01 -0.03 -0.26 -0.04 7.15 6.83 2ctqA2 TYR 14 HE2 0.01 -0.05 -0.13 -0.04 6.85 6.63 2ctqA2 ARG 15 H -0.57 0.18 0.20 -0.55 8.46 7.72 2ctqA2 ARG 15 HA -0.04 0.18 0.90 -0.75 4.34 4.63 2ctqA2 ARG 15 HB2 -0.09 0.06 -0.13 -0.04 1.90 1.70 2ctqA2 ARG 15 HB3 -0.17 -0.05 0.02 -0.04 1.80 1.56 2ctqA2 ARG 15 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.47 2ctqA2 ARG 15 HG3 -0.06 0.07 0.06 -0.04 1.67 1.69 2ctqA2 ARG 15 HD2 -0.02 -0.00 0.00 -0.04 3.22 3.15 2ctqA2 ARG 15 HD3 -0.01 0.04 0.05 -0.04 3.22 3.26 2ctqA2 SER 16 H -0.02 0.17 0.11 -0.55 8.46 8.18 2ctqA2 SER 16 HA -0.06 0.21 0.90 -0.75 4.49 4.78 2ctqA2 SER 16 HB2 0.08 -0.03 0.12 -0.04 3.95 4.07 2ctqA2 SER 16 HB3 0.18 0.03 -0.04 -0.04 3.93 4.06 2ctqA2 GLU 17 H 0.01 0.15 0.12 -0.55 8.60 8.33 2ctqA2 GLU 17 HA -0.01 0.05 0.31 -0.75 4.29 3.89 2ctqA2 GLU 17 HB2 -0.00 0.02 -0.23 -0.04 2.09 1.84 2ctqA2 GLU 17 HB3 -0.01 0.03 0.19 -0.04 1.99 2.17 2ctqA2 GLU 17 HG2 0.01 -0.05 0.07 -0.04 2.34 2.33 2ctqA2 GLU 17 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2ctqA2 ASP 18 H -0.06 -0.05 -0.64 -0.55 8.40 7.11 2ctqA2 ASP 18 HA -0.06 0.15 0.49 -0.75 4.63 4.45 2ctqA2 ASP 18 HB2 -0.10 -0.12 0.07 -0.04 2.71 2.52 2ctqA2 ASP 18 HB3 -0.11 0.05 -0.18 -0.04 2.70 2.42 2ctqA2 THR 19 H -0.11 0.09 0.06 -0.55 8.28 7.78 2ctqA2 THR 19 HA -0.14 -0.02 0.32 -0.75 4.39 3.79 2ctqA2 THR 19 HB -0.21 0.01 0.08 -0.04 4.32 4.16 2ctqA2 THR 19 HG23 -0.52 -0.01 -0.18 -0.04 1.22 0.46 2ctqA2 GLU 20 H -0.08 0.05 0.14 -0.55 8.60 8.16 2ctqA2 GLU 20 HA -0.01 0.21 0.69 -0.75 4.29 4.43 2ctqA2 GLU 20 HB2 -0.00 -0.09 0.10 -0.04 2.09 2.05 2ctqA2 GLU 20 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 2ctqA2 GLU 20 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 2ctqA2 GLU 20 HG3 -0.02 0.23 -0.06 -0.04 2.34 2.45 2ctqA2 ASP 21 H -0.06 0.05 -0.03 -0.55 8.40 7.82 2ctqA2 ASP 21 HA 0.08 0.11 0.43 -0.75 4.63 4.49 2ctqA2 ASP 21 HB2 0.11 0.30 -0.31 -0.04 2.71 2.76 2ctqA2 ASP 21 HB3 0.13 -0.26 0.12 -0.04 2.70 2.65 2ctqA2 TYR 22 H -0.09 0.25 0.08 -0.55 8.29 7.98 2ctqA2 TYR 22 HA -0.15 0.08 0.35 -0.75 4.56 4.08 2ctqA2 TYR 22 HB2 -0.61 -0.01 0.06 -0.04 3.06 2.46 2ctqA2 TYR 22 HB3 -0.45 0.08 -0.01 -0.04 2.98 2.56 2ctqA2 TYR 22 HD2 -0.45 -0.01 0.06 -0.04 7.15 6.71 2ctqA2 TYR 22 HE2 -0.21 -0.02 -0.02 -0.04 6.85 6.56 2ctqA2 TYR 23 H 0.31 0.02 -0.49 -0.55 8.29 7.57 2ctqA2 TYR 23 HA 0.11 0.08 0.39 -0.75 4.56 4.38 2ctqA2 TYR 23 HB2 0.16 -0.07 0.03 -0.04 3.06 3.13 2ctqA2 TYR 23 HB3 0.10 0.29 -0.03 -0.04 2.98 3.29 2ctqA2 TYR 23 HD2 0.21 0.02 -0.34 -0.04 7.15 7.00 2ctqA2 TYR 23 HE2 0.07 0.07 -0.29 -0.04 6.85 6.66 2ctqA2 THR 24 H 0.19 0.02 -0.07 -0.55 8.28 7.87 2ctqA2 THR 24 HA 0.10 0.10 0.42 -0.75 4.39 4.26 2ctqA2 THR 24 HB 0.06 -0.09 0.13 -0.04 4.32 4.38 2ctqA2 THR 24 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 2ctqA2 LEU 25 H 0.03 0.53 -0.10 -0.55 8.37 8.29 2ctqA2 LEU 25 HA 0.02 0.04 0.29 -0.75 4.35 3.95 2ctqA2 LEU 25 HB2 -0.01 0.09 0.02 -0.04 1.64 1.70 2ctqA2 LEU 25 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.58 2ctqA2 LEU 25 HG -0.09 0.03 -0.34 -0.04 1.64 1.20 2ctqA2 LEU 25 HD13 -0.23 0.01 -0.00 -0.04 0.93 0.67 2ctqA2 LEU 25 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 2ctqA2 LEU 26 H 0.06 0.21 -0.45 -0.55 8.37 7.64 2ctqA2 LEU 26 HA 0.10 0.19 0.64 -0.75 4.35 4.52 2ctqA2 LEU 26 HB2 0.07 -0.03 -0.02 -0.04 1.64 1.62 2ctqA2 LEU 26 HB3 0.10 -0.02 0.04 -0.04 1.64 1.71 2ctqA2 LEU 26 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 2ctqA2 LEU 26 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 2ctqA2 LEU 26 HD23 0.17 0.01 -0.08 -0.04 0.89 0.95 2ctqA2 GLY 27 H 0.09 0.21 -0.43 -0.55 8.43 7.75 2ctqA2 GLY 27 HA2 0.09 -0.06 0.37 -0.51 4.01 3.90 2ctqA2 GLY 27 HA3 0.07 -0.01 0.37 -0.51 4.01 3.93 2ctqA2 CYS 28 H 0.16 0.39 -0.16 -0.55 8.50 8.35 2ctqA2 CYS 28 HA 0.11 0.19 0.85 -0.75 4.58 4.97 2ctqA2 CYS 28 HB2 0.14 -0.13 0.09 -0.04 2.97 3.03 2ctqA2 CYS 28 HB3 0.11 0.12 -0.12 -0.04 2.97 3.04 2ctqA2 ASP 29 H 0.16 0.15 0.17 -0.55 8.40 8.33 2ctqA2 ASP 29 HA -0.14 0.20 0.66 -0.75 4.63 4.60 2ctqA2 ASP 29 HB2 0.00 -0.13 0.02 -0.04 2.71 2.56 2ctqA2 ASP 29 HB3 -0.11 -0.01 0.16 -0.04 2.70 2.69 2ctqA2 GLU 30 H -0.17 0.20 0.14 -0.55 8.60 8.23 2ctqA2 GLU 30 HA 0.14 0.15 0.43 -0.75 4.29 4.25 2ctqA2 GLU 30 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 2ctqA2 GLU 30 HB3 -0.05 0.01 0.11 -0.04 1.99 2.02 2ctqA2 GLU 30 HG2 -0.12 -0.03 0.09 -0.04 2.34 2.23 2ctqA2 GLU 30 HG3 -0.04 0.01 -0.09 -0.04 2.34 2.17 2ctqA2 LEU 31 H 0.01 -0.08 -0.41 -0.55 8.37 7.35 2ctqA2 LEU 31 HA 0.02 0.18 0.58 -0.75 4.35 4.37 2ctqA2 LEU 31 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.56 2ctqA2 LEU 31 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 2ctqA2 LEU 31 HG -0.02 -0.11 -0.06 -0.04 1.64 1.42 2ctqA2 LEU 31 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 2ctqA2 LEU 31 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2ctqA2 SER 32 H 0.07 0.03 -0.28 -0.55 8.46 7.73 2ctqA2 SER 32 HA 0.04 0.06 0.52 -0.75 4.49 4.36 2ctqA2 SER 32 HB2 0.11 0.04 0.15 -0.04 3.95 4.21 2ctqA2 SER 32 HB3 0.07 0.01 0.01 -0.04 3.93 3.98 2ctqA2 SER 33 H 0.04 0.08 0.20 -0.55 8.46 8.23 2ctqA2 SER 33 HA 0.04 0.30 0.83 -0.75 4.49 4.90 2ctqA2 SER 33 HB2 0.03 -0.12 0.13 -0.04 3.95 3.95 2ctqA2 SER 33 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 2ctqA2 VAL 34 H 0.02 0.27 0.14 -0.55 8.24 8.12 2ctqA2 VAL 34 HA 0.02 0.07 0.31 -0.75 4.13 3.78 2ctqA2 VAL 34 HB 0.01 -0.05 0.13 -0.04 2.12 2.18 2ctqA2 VAL 34 HG13 0.00 0.02 -0.03 -0.04 0.97 0.93 2ctqA2 VAL 34 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 2ctqA2 GLU 35 H 0.02 0.07 -0.29 -0.55 8.60 7.85 2ctqA2 GLU 35 HA 0.03 0.09 0.36 -0.75 4.29 4.02 2ctqA2 GLU 35 HB2 0.02 -0.08 0.08 -0.04 2.09 2.07 2ctqA2 GLU 35 HB3 0.02 0.07 -0.01 -0.04 1.99 2.04 2ctqA2 GLU 35 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 2ctqA2 GLU 35 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2ctqA2 GLN 36 H 0.03 0.07 -0.10 -0.55 8.47 7.92 2ctqA2 GLN 36 HA 0.04 0.08 0.45 -0.75 4.36 4.17 2ctqA2 GLN 36 HB2 0.04 -0.08 0.22 -0.04 2.15 2.28 2ctqA2 GLN 36 HB3 0.04 0.06 0.02 -0.04 2.02 2.09 2ctqA2 GLN 36 HG2 0.03 0.03 0.07 -0.04 2.40 2.48 2ctqA2 GLN 36 HG3 0.03 0.05 0.06 -0.04 2.39 2.49 2ctqA2 GLN 36 HE21 0.02 0.06 -0.03 -0.04 6.97 6.98 2ctqA2 GLN 36 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 2ctqA2 ILE 37 H 0.05 0.65 -0.12 -0.55 8.25 8.27 2ctqA2 ILE 37 HA 0.07 0.06 0.33 -0.75 4.18 3.88 2ctqA2 ILE 37 HB 0.03 0.05 0.11 -0.04 1.89 2.04 2ctqA2 ILE 37 HG12 0.07 -0.04 -0.13 -0.04 1.49 1.36 2ctqA2 ILE 37 HG13 0.06 0.09 -0.30 -0.04 1.21 1.01 2ctqA2 ILE 37 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2ctqA2 ILE 37 HD13 0.04 -0.01 -0.36 -0.04 0.88 0.51 2ctqA2 LEU 38 H 0.05 0.71 -0.00 -0.55 8.37 8.58 2ctqA2 LEU 38 HA 0.13 -0.01 0.37 -0.75 4.35 4.08 2ctqA2 LEU 38 HB2 0.06 0.19 0.17 -0.04 1.64 2.01 2ctqA2 LEU 38 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.66 2ctqA2 LEU 38 HG 0.01 -0.01 0.10 -0.04 1.64 1.69 2ctqA2 LEU 38 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 2ctqA2 LEU 38 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 2ctqA2 ALA 39 H 0.07 0.34 -0.47 -0.55 8.40 7.80 2ctqA2 ALA 39 HA 0.06 -0.02 0.45 -0.75 4.34 4.08 2ctqA2 ALA 39 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 2ctqA2 GLU 40 H 0.08 0.53 0.04 -0.55 8.60 8.70 2ctqA2 GLU 40 HA 0.05 -0.03 0.47 -0.75 4.29 4.03 2ctqA2 GLU 40 HB2 0.09 0.07 0.20 -0.04 2.09 2.41 2ctqA2 GLU 40 HB3 0.07 0.10 0.11 -0.04 1.99 2.24 2ctqA2 GLU 40 HG2 0.06 0.04 0.10 -0.04 2.34 2.50 2ctqA2 GLU 40 HG3 0.07 -0.00 -0.00 -0.04 2.34 2.36 2ctqA2 PHE 41 H 0.21 0.48 -0.24 -0.55 8.34 8.23 2ctqA2 PHE 41 HA 0.02 0.07 0.43 -0.75 4.62 4.40 2ctqA2 PHE 41 HB2 -0.00 -0.04 0.06 -0.04 3.15 3.12 2ctqA2 PHE 41 HB3 0.01 0.13 0.15 -0.04 3.06 3.31 2ctqA2 PHE 41 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.20 2ctqA2 PHE 41 HE2 -0.12 -0.07 -0.30 -0.04 7.38 6.85 2ctqA2 PHE 41 HZ -0.12 -0.02 -0.04 -0.04 7.32 7.10 2ctqA2 LYS 42 H 0.04 0.41 -0.30 -0.55 8.42 8.02 2ctqA2 LYS 42 HA -0.33 0.06 0.55 -0.75 4.32 3.85 2ctqA2 LYS 42 HB2 0.00 0.18 0.28 -0.04 1.87 2.29 2ctqA2 LYS 42 HB3 -0.04 -0.05 0.02 -0.04 1.79 1.67 2ctqA2 LYS 42 HG2 -0.00 -0.05 0.02 -0.04 1.46 1.39 2ctqA2 LYS 42 HG3 0.10 0.04 0.01 -0.04 1.46 1.57 2ctqA2 LYS 42 HD2 0.07 0.03 -0.07 -0.04 1.69 1.68 2ctqA2 LYS 42 HD3 0.03 -0.04 0.00 -0.04 1.68 1.64 2ctqA2 LYS 42 HE2 0.15 0.01 -0.06 -0.04 2.99 3.05 2ctqA2 LYS 42 HE3 0.07 -0.03 -0.06 -0.04 2.99 2.93 2ctqA2 VAL 43 H -0.02 0.60 0.13 -0.55 8.24 8.41 2ctqA2 VAL 43 HA -0.02 0.01 0.44 -0.75 4.13 3.81 2ctqA2 VAL 43 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 2ctqA2 VAL 43 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 2ctqA2 VAL 43 HG23 0.02 0.01 0.11 -0.04 0.95 1.05 2ctqA2 ARG 44 H -0.02 0.45 -0.32 -0.55 8.46 8.02 2ctqA2 ARG 44 HA 0.01 0.05 0.52 -0.75 4.34 4.16 2ctqA2 ARG 44 HB2 0.03 0.15 0.18 -0.04 1.90 2.22 2ctqA2 ARG 44 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 2ctqA2 ARG 44 HG2 0.03 -0.08 0.03 -0.04 1.67 1.61 2ctqA2 ARG 44 HG3 0.03 -0.07 0.05 -0.04 1.67 1.63 2ctqA2 ARG 44 HD2 0.07 -0.00 -0.07 -0.04 3.22 3.17 2ctqA2 ARG 44 HD3 0.06 0.25 0.12 -0.04 3.22 3.62 2ctqA2 ALA 45 H -0.13 0.27 -0.41 -0.55 8.40 7.58 2ctqA2 ALA 45 HA 0.12 0.09 0.45 -0.75 4.34 4.25 2ctqA2 ALA 45 HB3 -0.17 -0.02 0.15 -0.04 1.41 1.34 2ctqA2 LEU 46 H -0.04 0.46 -0.25 -0.55 8.37 8.00 2ctqA2 LEU 46 HA -0.04 0.02 0.56 -0.75 4.35 4.13 2ctqA2 LEU 46 HB2 -0.04 0.08 0.18 -0.04 1.64 1.82 2ctqA2 LEU 46 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.50 2ctqA2 LEU 46 HG -0.12 0.07 0.01 -0.04 1.64 1.56 2ctqA2 LEU 46 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.72 2ctqA2 LEU 46 HD23 -0.22 -0.02 0.00 -0.04 0.89 0.61 2ctqA2 GLU 47 H 0.02 0.47 -0.07 -0.55 8.60 8.48 2ctqA2 GLU 47 HA 0.06 0.01 0.38 -0.75 4.29 3.99 2ctqA2 GLU 47 HB2 0.02 0.11 0.12 -0.04 2.09 2.30 2ctqA2 GLU 47 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 2ctqA2 GLU 47 HG2 0.02 -0.08 0.07 -0.04 2.34 2.32 2ctqA2 GLU 47 HG3 0.01 0.28 0.17 -0.04 2.34 2.76 2ctqA2 CYS 48 H 0.06 0.13 -0.93 -0.55 8.50 7.21 2ctqA2 CYS 48 HA -0.03 0.17 0.76 -0.75 4.58 4.72 2ctqA2 CYS 48 HB2 0.04 0.22 0.03 -0.04 2.97 3.22 2ctqA2 CYS 48 HB3 0.02 -0.09 0.17 -0.04 2.97 3.03 2ctqA2 HIS 49 H 0.19 0.37 -0.29 -0.55 8.41 8.14 2ctqA2 HIS 49 HA -0.12 0.14 0.65 -0.75 4.63 4.55 2ctqA2 HIS 49 HB2 -0.05 0.14 0.35 -0.04 3.26 3.67 2ctqA2 HIS 49 HB3 -0.05 -0.22 0.06 -0.04 3.20 2.94 2ctqA2 HIS 49 HD2 -0.19 0.13 -0.03 -0.04 6.97 6.83 2ctqA2 HIS 49 HE1 -0.22 -0.02 0.03 -0.04 7.75 7.50 2ctqA2 PRO 50 HA -0.06 0.23 0.39 -0.51 4.44 4.49 2ctqA2 PRO 50 HB2 -0.17 0.02 -0.05 -0.04 2.28 2.04 2ctqA2 PRO 50 HB3 -0.15 -0.02 0.06 -0.04 2.02 1.87 2ctqA2 PRO 50 HG2 -0.67 -0.07 0.12 -0.04 2.03 1.36 2ctqA2 PRO 50 HG3 -0.51 0.06 0.09 -0.04 2.03 1.62 2ctqA2 PRO 50 HD2 -1.98 0.08 0.24 -0.04 3.68 1.98 2ctqA2 PRO 50 HD3 -0.55 0.27 0.17 -0.04 3.65 3.50 2ctqA2 ASP 51 H -0.30 0.11 -0.07 -0.55 8.40 7.60 2ctqA2 ASP 51 HA -0.03 0.04 0.27 -0.75 4.63 4.15 2ctqA2 ASP 51 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 2ctqA2 ASP 51 HB3 0.33 -0.06 0.09 -0.04 2.70 3.02 2ctqA2 LYS 52 H 0.11 0.04 -0.19 -0.55 8.42 7.82 2ctqA2 LYS 52 HA -0.10 -0.01 0.32 -0.75 4.32 3.78 2ctqA2 LYS 52 HB2 -0.05 0.06 0.03 -0.04 1.87 1.87 2ctqA2 LYS 52 HB3 -0.35 0.03 -0.04 -0.04 1.79 1.39 2ctqA2 LYS 52 HG2 -0.07 -0.09 0.04 -0.04 1.46 1.29 2ctqA2 LYS 52 HG3 -0.09 0.04 0.02 -0.04 1.46 1.39 2ctqA2 LYS 52 HD2 -0.12 0.03 0.06 -0.04 1.69 1.62 2ctqA2 LYS 52 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.52 2ctqA2 LYS 52 HE2 -0.08 -0.04 0.00 -0.04 2.99 2.84 2ctqA2 LYS 52 HE3 -0.09 0.01 -0.00 -0.04 2.99 2.87 2ctqA2 HIS 53 H 0.04 0.15 -0.68 -0.55 8.41 7.37 2ctqA2 HIS 53 HA -0.01 0.13 0.90 -0.75 4.63 4.90 2ctqA2 HIS 53 HB2 -0.02 0.08 0.16 -0.04 3.26 3.44 2ctqA2 HIS 53 HB3 -0.01 -0.07 0.07 -0.04 3.20 3.15 2ctqA2 HIS 53 HD2 0.01 0.12 -0.06 -0.04 6.97 7.00 2ctqA2 HIS 53 HE1 -0.00 -0.06 -0.02 -0.04 7.75 7.62 2ctqA2 PRO 54 HA -0.00 0.05 0.46 -0.51 4.44 4.43 2ctqA2 PRO 54 HB2 -0.00 -0.07 0.02 -0.04 2.28 2.19 2ctqA2 PRO 54 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 2ctqA2 PRO 54 HG2 -0.00 -0.04 0.02 -0.04 2.03 1.96 2ctqA2 PRO 54 HG3 -0.02 0.00 0.06 -0.04 2.03 2.03 2ctqA2 PRO 54 HD2 -0.02 0.05 0.26 -0.04 3.68 3.93 2ctqA2 PRO 54 HD3 -0.04 0.37 -0.23 -0.04 3.65 3.70 2ctqA2 GLU 55 H -0.00 0.11 0.14 -0.55 8.60 8.31 2ctqA2 GLU 55 HA 0.00 -0.03 0.33 -0.75 4.29 3.83 2ctqA2 GLU 55 HB2 0.01 0.23 -0.20 -0.04 2.09 2.09 2ctqA2 GLU 55 HB3 0.01 -0.03 0.23 -0.04 1.99 2.16 2ctqA2 GLU 55 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 2ctqA2 GLU 55 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2ctqA2 ASN 56 H 0.00 0.11 -0.41 -0.55 8.53 7.70 2ctqA2 ASN 56 HA 0.00 0.16 0.87 -0.75 4.76 5.04 2ctqA2 ASN 56 HB2 0.02 0.15 -0.20 -0.04 2.88 2.81 2ctqA2 ASN 56 HB3 0.03 0.30 0.11 -0.04 2.79 3.18 2ctqA2 ASN 56 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.91 2ctqA2 ASN 56 HD22 -0.01 0.11 0.05 -0.04 7.74 7.86 2ctqA2 PRO 57 HA -0.01 0.09 0.46 -0.51 4.44 4.48 2ctqA2 PRO 57 HB2 0.00 0.05 -0.03 -0.04 2.28 2.25 2ctqA2 PRO 57 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 2ctqA2 PRO 57 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.08 2ctqA2 PRO 57 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 2ctqA2 PRO 57 HD2 -0.00 0.18 0.20 -0.04 3.68 4.02 2ctqA2 PRO 57 HD3 -0.00 0.17 -0.09 -0.04 3.65 3.69 2ctqA2 LYS 58 H -0.01 0.20 -0.08 -0.55 8.42 7.98 2ctqA2 LYS 58 HA -0.00 0.05 0.34 -0.75 4.32 3.96 2ctqA2 LYS 58 HB2 -0.02 0.00 0.06 -0.04 1.87 1.88 2ctqA2 LYS 58 HB3 -0.02 0.08 -0.06 -0.04 1.79 1.75 2ctqA2 LYS 58 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.44 2ctqA2 LYS 58 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 2ctqA2 LYS 58 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 2ctqA2 LYS 58 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.66 2ctqA2 LYS 58 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2ctqA2 LYS 58 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 2ctqA2 ALA 59 H -0.02 0.16 -0.47 -0.55 8.40 7.53 2ctqA2 ALA 59 HA -0.00 0.08 0.45 -0.75 4.34 4.11 2ctqA2 ALA 59 HB3 -0.03 0.11 -0.14 -0.04 1.41 1.31 2ctqA2 VAL 60 H -0.01 0.24 -0.10 -0.55 8.24 7.81 2ctqA2 VAL 60 HA 0.01 0.01 0.42 -0.75 4.13 3.81 2ctqA2 VAL 60 HB 0.00 0.13 0.19 -0.04 2.12 2.40 2ctqA2 VAL 60 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.93 2ctqA2 VAL 60 HG23 -0.03 0.04 0.12 -0.04 0.95 1.03 2ctqA2 GLU 61 H 0.02 0.50 -0.29 -0.55 8.60 8.28 2ctqA2 GLU 61 HA 0.02 0.00 0.48 -0.75 4.29 4.04 2ctqA2 GLU 61 HB2 0.00 -0.03 0.07 -0.04 2.09 2.09 2ctqA2 GLU 61 HB3 0.00 0.20 0.14 -0.04 1.99 2.29 2ctqA2 GLU 61 HG2 -0.01 0.09 -0.04 -0.04 2.34 2.33 2ctqA2 GLU 61 HG3 -0.01 -0.07 -0.23 -0.04 2.34 1.99 2ctqA2 THR 62 H 0.03 0.43 -0.05 -0.55 8.28 8.14 2ctqA2 THR 62 HA 0.01 -0.03 0.43 -0.75 4.39 4.05 2ctqA2 THR 62 HB 0.05 0.21 0.16 -0.04 4.32 4.70 2ctqA2 THR 62 HG23 0.03 -0.02 0.04 -0.04 1.22 1.23 2ctqA2 PHE 63 H 0.16 0.44 -0.45 -0.55 8.34 7.94 2ctqA2 PHE 63 HA 0.03 0.09 0.63 -0.75 4.62 4.62 2ctqA2 PHE 63 HB2 -0.08 0.18 0.13 -0.04 3.15 3.34 2ctqA2 PHE 63 HB3 -0.06 0.12 0.17 -0.04 3.06 3.25 2ctqA2 PHE 63 HD2 -0.01 0.07 0.01 -0.04 7.28 7.31 2ctqA2 PHE 63 HE2 0.06 0.00 0.00 -0.04 7.38 7.41 2ctqA2 PHE 63 HZ 0.19 -0.01 0.00 -0.04 7.32 7.46 2ctqA2 GLN 64 H 0.08 0.46 -0.07 -0.55 8.47 8.39 2ctqA2 GLN 64 HA -0.09 0.04 0.51 -0.75 4.36 4.06 2ctqA2 GLN 64 HB2 0.00 0.18 0.27 -0.04 2.15 2.56 2ctqA2 GLN 64 HB3 -0.03 -0.08 0.05 -0.04 2.02 1.92 2ctqA2 GLN 64 HG2 0.03 -0.06 0.08 -0.04 2.40 2.41 2ctqA2 GLN 64 HG3 0.09 0.17 0.11 -0.04 2.39 2.72 2ctqA2 GLN 64 HE21 0.03 0.13 -0.26 -0.04 6.97 6.83 2ctqA2 GLN 64 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2ctqA2 LYS 65 H -0.04 0.45 -0.23 -0.55 8.42 8.05 2ctqA2 LYS 65 HA -0.11 0.03 0.61 -0.75 4.32 4.11 2ctqA2 LYS 65 HB2 -0.12 -0.17 0.10 -0.04 1.87 1.64 2ctqA2 LYS 65 HB3 -0.07 0.10 0.08 -0.04 1.79 1.87 2ctqA2 LYS 65 HG2 -0.02 0.32 0.03 -0.04 1.46 1.75 2ctqA2 LYS 65 HG3 -0.05 -0.09 -0.29 -0.04 1.46 1.00 2ctqA2 LYS 65 HD2 -0.02 0.09 -0.01 -0.04 1.69 1.71 2ctqA2 LYS 65 HD3 -0.06 -0.22 -0.07 -0.04 1.68 1.29 2ctqA2 LYS 65 HE2 -0.06 -0.17 -0.07 -0.04 2.99 2.65 2ctqA2 LYS 65 HE3 -0.02 0.15 -0.12 -0.04 2.99 2.96 2ctqA2 LEU 66 H -0.05 0.22 -0.47 -0.55 8.37 7.53 2ctqA2 LEU 66 HA 0.07 0.04 0.51 -0.75 4.35 4.23 2ctqA2 LEU 66 HB2 0.03 0.07 0.25 -0.04 1.64 1.95 2ctqA2 LEU 66 HB3 0.34 -0.01 -0.00 -0.04 1.64 1.92 2ctqA2 LEU 66 HG 0.06 0.12 0.07 -0.04 1.64 1.85 2ctqA2 LEU 66 HD13 0.08 0.00 -0.22 -0.04 0.93 0.75 2ctqA2 LEU 66 HD23 0.11 -0.03 -0.06 -0.04 0.89 0.87 2ctqA2 GLN 67 H -0.18 0.56 -0.03 -0.55 8.47 8.27 2ctqA2 GLN 67 HA -0.59 0.07 0.44 -0.75 4.36 3.53 2ctqA2 GLN 67 HB2 -0.19 -0.04 0.03 -0.04 2.15 1.91 2ctqA2 GLN 67 HB3 -0.45 0.07 0.12 -0.04 2.02 1.72 2ctqA2 GLN 67 HG2 -0.30 0.18 0.26 -0.04 2.40 2.50 2ctqA2 GLN 67 HG3 -0.16 -0.01 -0.03 -0.04 2.39 2.15 2ctqA2 GLN 67 HE21 -0.07 -0.03 -0.06 -0.04 6.97 6.76 2ctqA2 GLN 67 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2ctqA2 LYS 68 H -0.14 0.32 -0.29 -0.55 8.42 7.76 2ctqA2 LYS 68 HA -0.09 0.07 0.36 -0.75 4.32 3.90 2ctqA2 LYS 68 HB2 -0.09 0.06 0.19 -0.04 1.87 1.99 2ctqA2 LYS 68 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 2ctqA2 LYS 68 HG2 -0.08 0.09 0.12 -0.04 1.46 1.55 2ctqA2 LYS 68 HG3 -0.07 -0.02 0.06 -0.04 1.46 1.38 2ctqA2 LYS 68 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.59 2ctqA2 LYS 68 HD3 -0.05 0.03 0.00 -0.04 1.68 1.62 2ctqA2 LYS 68 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2ctqA2 LYS 68 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 2ctqA2 ALA 69 H -0.07 0.38 -0.13 -0.55 8.40 8.03 2ctqA2 ALA 69 HA 0.16 -0.05 0.35 -0.75 4.34 4.05 2ctqA2 ALA 69 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 2ctqA2 LYS 70 H -0.23 0.43 -0.45 -0.55 8.42 7.62 2ctqA2 LYS 70 HA -0.20 -0.06 0.33 -0.75 4.32 3.64 2ctqA2 LYS 70 HB2 -0.82 -0.00 0.10 -0.04 1.87 1.11 2ctqA2 LYS 70 HB3 -0.89 0.19 0.16 -0.04 1.79 1.21 2ctqA2 LYS 70 HG2 -0.32 -0.13 -0.06 -0.04 1.46 0.90 2ctqA2 LYS 70 HG3 -0.94 -0.01 -0.02 -0.04 1.46 0.46 2ctqA2 LYS 70 HD2 -0.51 0.22 0.01 -0.04 1.69 1.36 2ctqA2 LYS 70 HD3 -0.26 -0.04 -0.67 -0.04 1.68 0.67 2ctqA2 LYS 70 HE2 -0.14 -0.02 -0.06 -0.04 2.99 2.73 2ctqA2 LYS 70 HE3 -0.16 -0.05 -0.06 -0.04 2.99 2.67 2ctqA2 GLU 71 H -0.20 0.55 -0.32 -0.55 8.60 8.08 2ctqA2 GLU 71 HA -0.11 0.00 0.52 -0.75 4.29 3.95 2ctqA2 GLU 71 HB2 -0.13 0.11 0.13 -0.04 2.09 2.16 2ctqA2 GLU 71 HB3 -0.07 0.04 0.07 -0.04 1.99 1.98 2ctqA2 GLU 71 HG2 -0.05 -0.07 0.02 -0.04 2.34 2.20 2ctqA2 GLU 71 HG3 -0.07 -0.02 0.03 -0.04 2.34 2.24 2ctqA2 ILE 72 H -0.07 0.47 -0.09 -0.55 8.25 8.01 2ctqA2 ILE 72 HA -0.02 -0.01 0.37 -0.75 4.18 3.76 2ctqA2 ILE 72 HB -0.12 0.05 0.11 -0.04 1.89 1.89 2ctqA2 ILE 72 HG12 0.01 0.28 -0.10 -0.04 1.49 1.64 2ctqA2 ILE 72 HG13 0.13 -0.12 -0.13 -0.04 1.21 1.05 2ctqA2 ILE 72 HG23 -0.20 -0.03 -0.16 -0.04 0.93 0.50 2ctqA2 ILE 72 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.84 2ctqA2 LEU 73 H -0.09 0.65 -0.11 -0.55 8.37 8.27 2ctqA2 LEU 73 HA -0.06 0.05 0.52 -0.75 4.35 4.11 2ctqA2 LEU 73 HB2 -0.08 -0.01 0.09 -0.04 1.64 1.60 2ctqA2 LEU 73 HB3 -0.06 -0.03 -0.07 -0.04 1.64 1.44 2ctqA2 LEU 73 HG -0.14 0.09 -0.05 -0.04 1.64 1.51 2ctqA2 LEU 73 HD13 -0.14 0.00 -0.16 -0.04 0.93 0.59 2ctqA2 LEU 73 HD23 -0.26 -0.02 -0.12 -0.04 0.89 0.46 2ctqA2 THR 74 H -0.07 0.39 0.04 -0.55 8.28 8.09 2ctqA2 THR 74 HA -0.02 -0.12 0.34 -0.75 4.39 3.84 2ctqA2 THR 74 HB -0.04 -0.09 0.04 -0.04 4.32 4.19 2ctqA2 THR 74 HG23 -0.07 -0.06 0.13 -0.04 1.22 1.17 2ctqA2 ASN 75 H -0.04 0.30 -0.60 -0.55 8.53 7.65 2ctqA2 ASN 75 HA -0.01 0.02 0.72 -0.75 4.76 4.74 2ctqA2 ASN 75 HB2 -0.02 0.41 0.15 -0.04 2.88 3.38 2ctqA2 ASN 75 HB3 -0.01 -0.23 -0.03 -0.04 2.79 2.48 2ctqA2 ASN 75 HD21 -0.03 0.09 0.03 -0.04 7.03 7.08 2ctqA2 ASN 75 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 2ctqA2 GLU 76 H -0.00 0.15 0.22 -0.55 8.60 8.42 2ctqA2 GLU 76 HA 0.00 0.17 0.50 -0.75 4.29 4.21 2ctqA2 GLU 76 HB2 0.01 -0.10 0.23 -0.04 2.09 2.19 2ctqA2 GLU 76 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 2ctqA2 GLU 76 HG2 0.00 0.07 0.14 -0.04 2.34 2.52 2ctqA2 GLU 76 HG3 0.01 0.01 0.10 -0.04 2.34 2.41 2ctqA2 GLU 77 H 0.01 0.13 0.08 -0.55 8.60 8.26 2ctqA2 GLU 77 HA 0.02 0.06 0.33 -0.75 4.29 3.95 2ctqA2 GLU 77 HB2 0.01 -0.01 0.14 -0.04 2.09 2.18 2ctqA2 GLU 77 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2ctqA2 GLU 77 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2ctqA2 GLU 77 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2ctqA2 SER 78 H 0.01 0.01 -0.80 -0.55 8.46 7.13 2ctqA2 SER 78 HA 0.08 0.05 0.64 -0.75 4.49 4.51 2ctqA2 SER 78 HB2 0.04 -0.05 0.05 -0.04 3.95 3.95 2ctqA2 SER 78 HB3 0.03 -0.06 0.02 -0.04 3.93 3.89 2ctqA2 ARG 79 H 0.00 0.62 0.26 -0.55 8.46 8.80 2ctqA2 ARG 79 HA -0.03 -0.11 0.39 -0.75 4.34 3.84 2ctqA2 ARG 79 HB2 -0.02 0.44 0.36 -0.04 1.90 2.64 2ctqA2 ARG 79 HB3 0.00 -0.11 0.24 -0.04 1.80 1.88 2ctqA2 ARG 79 HG2 0.00 -0.11 -0.09 -0.04 1.67 1.43 2ctqA2 ARG 79 HG3 -0.01 -0.11 0.06 -0.04 1.67 1.56 2ctqA2 ARG 79 HD2 0.00 0.18 -0.02 -0.04 3.22 3.34 2ctqA2 ARG 79 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.11 2ctqA2 ALA 80 H 0.02 0.75 -0.28 -0.55 8.40 8.35 2ctqA2 ALA 80 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 2ctqA2 ALA 80 HB3 0.04 0.02 -0.02 -0.04 1.41 1.42 2ctqA2 ARG 81 H 0.08 0.34 -0.24 -0.55 8.46 8.08 2ctqA2 ARG 81 HA 0.34 0.03 0.36 -0.75 4.34 4.31 2ctqA2 ARG 81 HB2 0.39 0.10 0.20 -0.04 1.90 2.55 2ctqA2 ARG 81 HB3 0.69 -0.06 0.02 -0.04 1.80 2.41 2ctqA2 ARG 81 HG2 0.13 0.20 0.24 -0.04 1.67 2.20 2ctqA2 ARG 81 HG3 0.16 -0.05 0.12 -0.04 1.67 1.86 2ctqA2 ARG 81 HD2 0.04 0.00 0.02 -0.04 3.22 3.25 2ctqA2 ARG 81 HD3 0.11 -0.03 0.02 -0.04 3.22 3.28 2ctqA2 TYR 82 H -0.27 0.52 -0.12 -0.55 8.29 7.87 2ctqA2 TYR 82 HA -2.28 -0.04 0.38 -0.75 4.56 1.87 2ctqA2 TYR 82 HB2 -1.23 -0.03 0.06 -0.04 3.06 1.82 2ctqA2 TYR 82 HB3 -0.52 0.20 0.15 -0.04 2.98 2.77 2ctqA2 TYR 82 HD2 -0.41 0.03 0.00 -0.04 7.15 6.73 2ctqA2 TYR 82 HE2 0.16 0.01 -0.04 -0.04 6.85 6.94 2ctqA2 ASP 83 H -0.27 0.58 -0.02 -0.55 8.40 8.14 2ctqA2 ASP 83 HA -0.52 -0.07 0.37 -0.75 4.63 3.66 2ctqA2 ASP 83 HB2 -0.14 0.12 0.15 -0.04 2.71 2.81 2ctqA2 ASP 83 HB3 -0.09 0.11 0.08 -0.04 2.70 2.76 2ctqA2 HIS 84 H -0.00 0.58 -0.32 -0.55 8.41 8.13 2ctqA2 HIS 84 HA -0.13 -0.03 0.35 -0.75 4.63 4.07 2ctqA2 HIS 84 HB2 0.02 0.07 0.12 -0.04 3.26 3.43 2ctqA2 HIS 84 HB3 -0.03 0.17 0.11 -0.04 3.20 3.41 2ctqA2 HIS 84 HD2 -0.48 -0.00 -0.19 -0.04 6.97 6.25 2ctqA2 HIS 84 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 2ctqA2 TRP 85 H -0.01 0.51 -0.24 -0.55 7.97 7.67 2ctqA2 TRP 85 HA -0.51 0.07 0.55 -0.75 4.62 3.98 2ctqA2 TRP 85 HB2 -0.23 0.01 0.10 -0.04 3.23 3.07 2ctqA2 TRP 85 HB3 -0.08 0.11 0.26 -0.04 3.23 3.48 2ctqA2 TRP 85 HD1 -0.23 0.02 -0.05 -0.04 7.22 6.92 2ctqA2 TRP 85 HE1 0.09 0.39 -0.18 -0.04 10.20 10.46 2ctqA2 TRP 85 HE3 0.18 0.07 -0.05 -0.04 7.59 7.74 2ctqA2 TRP 85 HZ2 0.12 0.33 -0.17 -0.04 7.44 7.68 2ctqA2 TRP 85 HZ3 0.38 -0.03 0.01 -0.04 7.13 7.45 2ctqA2 TRP 85 HH2 0.17 0.07 -0.02 -0.04 7.19 7.37 2ctqA2 ARG 86 H 0.02 0.61 0.08 -0.55 8.46 8.62 2ctqA2 ARG 86 HA -0.44 -0.01 0.41 -0.75 4.34 3.54 2ctqA2 ARG 86 HB2 -0.44 -0.03 0.08 -0.04 1.90 1.48 2ctqA2 ARG 86 HB3 -0.25 0.07 0.12 -0.04 1.80 1.71 2ctqA2 ARG 86 HG2 -0.07 0.05 -0.02 -0.04 1.67 1.59 2ctqA2 ARG 86 HG3 0.27 -0.06 0.05 -0.04 1.67 1.89 2ctqA2 ARG 86 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.11 2ctqA2 ARG 86 HD3 -0.09 0.04 -0.01 -0.04 3.22 3.12 2ctqA2 ARG 87 H -0.28 0.61 -0.10 -0.55 8.46 8.15 2ctqA2 ARG 87 HA -0.22 0.01 0.38 -0.75 4.34 3.75 2ctqA2 ARG 87 HB2 -0.20 -0.04 0.08 -0.04 1.90 1.70 2ctqA2 ARG 87 HB3 -0.20 -0.04 0.09 -0.04 1.80 1.60 2ctqA2 ARG 87 HG2 -0.32 0.09 0.06 -0.04 1.67 1.45 2ctqA2 ARG 87 HG3 -0.36 0.11 -0.26 -0.04 1.67 1.12 2ctqA2 ARG 87 HD2 -0.21 -0.05 -0.04 -0.04 3.22 2.88 2ctqA2 ARG 87 HD3 -0.23 -0.07 -0.03 -0.04 3.22 2.85 2ctqA2 SER 88 H -0.46 0.24 -0.81 -0.55 8.46 6.88 2ctqA2 SER 88 HA -0.30 0.07 0.60 -0.75 4.49 4.11 2ctqA2 SER 88 HB2 -0.43 0.14 0.17 -0.04 3.95 3.79 2ctqA2 SER 88 HB3 -0.60 0.01 0.15 -0.04 3.93 3.45 2ctqA2 GLN 89 H -0.61 0.45 -0.22 -0.55 8.47 7.55 2ctqA2 GLN 89 HA -0.63 -0.02 0.34 -0.75 4.36 3.30 2ctqA2 GLN 89 HB2 -0.23 0.05 -0.21 -0.04 2.15 1.73 2ctqA2 GLN 89 HB3 -0.20 -0.07 0.17 -0.04 2.02 1.87 2ctqA2 GLN 89 HG2 -0.26 0.04 0.11 -0.04 2.40 2.24 2ctqA2 GLN 89 HG3 -0.23 0.06 -0.09 -0.04 2.39 2.10 2ctqA2 GLN 89 HE21 -0.11 -0.00 0.03 -0.04 6.97 6.85 2ctqA2 GLN 89 HE22 -0.07 -0.06 0.01 -0.04 7.69 7.53 2ctqA2 MET 90 H -0.97 0.05 -0.31 -0.55 8.47 6.70 2ctqA2 MET 90 HA -0.14 0.09 0.46 -0.75 4.52 4.19 2ctqA2 MET 90 HB2 -0.01 0.04 -0.02 -0.04 2.15 2.12 2ctqA2 MET 90 HB3 0.12 -0.15 0.04 -0.04 2.03 2.00 2ctqA2 MET 90 HG2 -0.15 0.07 -0.00 -0.04 2.63 2.51 2ctqA2 MET 90 HG3 -0.44 0.02 -0.05 -0.04 2.56 2.05 2ctqA2 MET 90 HE3 -0.30 0.01 -0.01 -0.04 2.10 1.76 2ctqA2 SER 91 H 0.04 0.08 0.16 -0.55 8.46 8.20 2ctqA2 SER 91 HA 0.07 0.10 0.39 -0.75 4.49 4.30 2ctqA2 SER 91 HB2 0.09 -0.10 0.15 -0.04 3.95 4.05 2ctqA2 SER 91 HB3 0.07 0.00 0.05 -0.04 3.93 4.01 2ctqA2 MET 92 H 0.21 -0.02 -0.09 -0.55 8.47 8.03 2ctqA2 MET 92 HA 0.18 0.14 0.53 -0.75 4.52 4.61 2ctqA2 MET 92 HB2 0.13 0.02 0.07 -0.04 2.15 2.33 2ctqA2 MET 92 HB3 0.16 -0.04 0.05 -0.04 2.03 2.16 2ctqA2 MET 92 HG2 0.26 0.16 -0.49 -0.04 2.63 2.52 2ctqA2 MET 92 HG3 0.21 -0.01 -0.13 -0.04 2.56 2.59 2ctqA2 MET 92 HE3 0.36 0.01 -0.07 -0.04 2.10 2.36 2ctqA2 PRO 93 HA 0.02 0.17 0.40 -0.51 4.44 4.52 2ctqA2 PRO 93 HB2 -0.17 -0.17 0.01 -0.04 2.28 1.92 2ctqA2 PRO 93 HB3 -0.02 0.16 0.10 -0.04 2.02 2.22 2ctqA2 PRO 93 HG2 -0.05 -0.15 0.08 -0.04 2.03 1.86 2ctqA2 PRO 93 HG3 -0.03 0.12 0.08 -0.04 2.03 2.16 2ctqA2 PRO 93 HD2 0.08 0.07 0.20 -0.04 3.68 3.99 2ctqA2 PRO 93 HD3 0.09 0.26 0.20 -0.04 3.65 4.16 2ctqA2 PHE 94 H -1.83 0.20 0.13 -0.55 8.34 6.29 2ctqA2 PHE 94 HA -1.38 0.13 0.32 -0.75 4.62 2.94 2ctqA2 PHE 94 HB2 -0.94 0.09 0.13 -0.04 3.15 2.38 2ctqA2 PHE 94 HB3 -0.56 -0.08 0.12 -0.04 3.06 2.51 2ctqA2 PHE 94 HD2 -0.14 -0.01 -0.04 -0.04 7.28 7.05 2ctqA2 PHE 94 HE2 0.21 0.05 -0.17 -0.04 7.38 7.43 2ctqA2 PHE 94 HZ 0.08 0.07 -0.07 -0.04 7.32 7.36 2ctqA2 GLN 95 H -0.25 0.05 -0.30 -0.55 8.47 7.43 2ctqA2 GLN 95 HA -0.47 0.06 0.29 -0.75 4.36 3.48 2ctqA2 GLN 95 HB2 -0.12 -0.04 0.05 -0.04 2.15 2.00 2ctqA2 GLN 95 HB3 -0.14 0.02 -0.02 -0.04 2.02 1.84 2ctqA2 GLN 95 HG2 -0.11 0.02 -0.04 -0.04 2.40 2.23 2ctqA2 GLN 95 HG3 -0.15 0.05 -0.12 -0.04 2.39 2.13 2ctqA2 GLN 95 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2ctqA2 GLN 95 HE22 -0.04 -0.04 -0.01 -0.04 7.69 7.56 2ctqA2 GLN 96 H -0.14 0.21 -0.32 -0.55 8.47 7.68 2ctqA2 GLN 96 HA -0.06 0.04 0.39 -0.75 4.36 3.98 2ctqA2 GLN 96 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.14 2ctqA2 GLN 96 HB3 0.08 0.08 -0.00 -0.04 2.02 2.14 2ctqA2 GLN 96 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 2ctqA2 GLN 96 HG3 0.07 0.03 -0.05 -0.04 2.39 2.39 2ctqA2 GLN 96 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.90 2ctqA2 GLN 96 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 2ctqA2 TRP 97 H 0.11 0.35 -0.19 -0.55 7.97 7.70 2ctqA2 TRP 97 HA 0.05 0.01 0.32 -0.75 4.62 4.25 2ctqA2 TRP 97 HB2 0.26 -0.00 0.02 -0.04 3.23 3.47 2ctqA2 TRP 97 HB3 0.05 0.10 0.11 -0.04 3.23 3.45 2ctqA2 TRP 97 HD1 0.17 -0.02 -0.00 -0.04 7.22 7.33 2ctqA2 TRP 97 HE1 0.14 0.01 -0.04 -0.04 10.20 10.27 2ctqA2 TRP 97 HE3 0.59 -0.02 -0.12 -0.04 7.59 8.00 2ctqA2 TRP 97 HZ2 0.07 0.01 -0.06 -0.04 7.44 7.42 2ctqA2 TRP 97 HZ3 0.31 -0.00 -0.00 -0.04 7.13 7.40 2ctqA2 TRP 97 HH2 -0.13 -0.01 -0.04 -0.04 7.19 6.98 2ctqA2 GLU 98 H -0.24 0.56 -0.26 -0.55 8.60 8.12 2ctqA2 GLU 98 HA -0.43 -0.00 0.33 -0.75 4.29 3.44 2ctqA2 GLU 98 HB2 -0.31 0.10 0.01 -0.04 2.09 1.85 2ctqA2 GLU 98 HB3 -0.29 -0.05 0.05 -0.04 1.99 1.65 2ctqA2 GLU 98 HG2 -1.17 -0.04 -0.04 -0.04 2.34 1.05 2ctqA2 GLU 98 HG3 -0.81 0.11 0.08 -0.04 2.34 1.67 2ctqA2 ALA 99 H -0.17 0.40 -0.39 -0.55 8.40 7.70 2ctqA2 ALA 99 HA -0.13 -0.03 0.40 -0.75 4.34 3.83 2ctqA2 ALA 99 HB3 -0.08 -0.00 0.13 -0.04 1.41 1.42 2ctqA2 LEU 100 H -0.16 0.34 -0.14 -0.55 8.37 7.86 2ctqA2 LEU 100 HA -0.10 0.20 0.44 -0.75 4.35 4.14 2ctqA2 LEU 100 HB2 -0.26 0.08 0.06 -0.04 1.64 1.48 2ctqA2 LEU 100 HB3 -0.08 -0.03 0.03 -0.04 1.64 1.52 2ctqA2 LEU 100 HG -0.02 0.02 0.05 -0.04 1.64 1.65 2ctqA2 LEU 100 HD13 0.17 -0.02 -0.01 -0.04 0.93 1.03 2ctqA2 LEU 100 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2ctqA2 ASN 101 H -0.41 0.28 -0.33 -0.55 8.53 7.52 2ctqA2 ASN 101 HA -0.29 0.01 0.34 -0.75 4.76 4.06 2ctqA2 ASN 101 HB2 -0.46 0.12 0.18 -0.04 2.88 2.69 2ctqA2 ASN 101 HB3 -0.30 -0.05 -0.05 -0.04 2.79 2.36 2ctqA2 ASN 101 HD21 -1.20 -0.04 -0.12 -0.04 7.03 5.63 2ctqA2 ASN 101 HD22 -2.90 -0.04 -0.09 -0.04 7.74 4.67 2ctqA2 ASP 102 H -0.19 0.49 -0.09 -0.55 8.40 8.06 2ctqA2 ASP 102 HA -0.10 -0.01 0.43 -0.75 4.63 4.20 2ctqA2 ASP 102 HB2 -0.12 0.02 0.12 -0.04 2.71 2.69 2ctqA2 ASP 102 HB3 -0.09 0.05 0.08 -0.04 2.70 2.70 2ctqA2 SER 103 H -0.10 0.60 -0.08 -0.55 8.46 8.33 2ctqA2 SER 103 HA -0.05 0.09 0.96 -0.75 4.49 4.74 2ctqA2 SER 103 HB2 -0.04 -0.06 0.07 -0.04 3.95 3.88 2ctqA2 SER 103 HB3 -0.05 -0.05 -0.03 -0.04 3.93 3.76 2ctqA2 VAL 104 H -0.04 0.14 0.07 -0.55 8.24 7.86 2ctqA2 VAL 104 HA -0.05 0.25 0.61 -0.75 4.13 4.20 2ctqA2 VAL 104 HB -0.04 0.07 0.07 -0.04 2.12 2.18 2ctqA2 VAL 104 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 2ctqA2 VAL 104 HG23 -0.02 -0.02 0.12 -0.04 0.95 0.99 2ctqA2 LYS 105 H -0.03 0.12 -0.71 -0.55 8.42 7.25 2ctqA2 LYS 105 HA -0.01 0.15 0.87 -0.75 4.32 4.57 2ctqA2 LYS 105 HB2 -0.01 0.04 -0.02 -0.04 1.87 1.84 2ctqA2 LYS 105 HB3 -0.02 -0.02 -0.16 -0.04 1.79 1.55 2ctqA2 LYS 105 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.29 2ctqA2 LYS 105 HG3 -0.02 0.02 -0.31 -0.04 1.46 1.11 2ctqA2 LYS 105 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.55 2ctqA2 LYS 105 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 2ctqA2 LYS 105 HE2 -0.01 0.03 -0.24 -0.04 2.99 2.72 2ctqA2 LYS 105 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.86 2ctqA2 THR 106 H -0.00 0.13 0.07 -0.55 8.28 7.92 2ctqA2 THR 106 HA -0.01 0.05 0.50 -0.75 4.39 4.19 2ctqA2 THR 106 HB 0.00 0.07 -0.04 -0.04 4.32 4.31 2ctqA2 THR 106 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 2ctqA2 SER 107 H -0.01 0.13 0.18 -0.55 8.46 8.22 2ctqA2 SER 107 HA -0.01 0.09 0.42 -0.75 4.49 4.24 2ctqA2 SER 107 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.91 2ctqA2 SER 107 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 2ctqA2 GLY 108 H -0.00 0.10 -0.01 -0.55 8.43 7.97 2ctqA2 GLY 108 HA2 0.00 0.13 0.39 -0.51 4.01 4.03 2ctqA2 GLY 108 HA3 0.00 0.05 0.27 -0.51 4.01 3.83 2ctqA2 PRO 109 HA 0.01 0.03 0.48 -0.51 4.44 4.45 2ctqA2 PRO 109 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 2ctqA2 PRO 109 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2ctqA2 PRO 109 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2ctqA2 PRO 109 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 2ctqA2 PRO 109 HD2 0.00 0.10 0.19 -0.04 3.68 3.94 2ctqA2 PRO 109 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2ctqA2 SER 110 H 0.02 0.18 0.25 -0.55 8.46 8.35 2ctqA2 SER 110 HA 0.02 0.21 0.84 -0.75 4.49 4.80 2ctqA2 SER 110 HB2 0.03 -0.01 0.07 -0.04 3.95 4.00 2ctqA2 SER 110 HB3 0.02 0.09 -0.14 -0.04 3.93 3.86 2ctqA2 SER 111 H 0.03 0.19 0.06 -0.55 8.46 8.20 2ctqA2 SER 111 HA 0.03 0.21 0.78 -0.75 4.49 4.76 2ctqA2 SER 111 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 2ctqA2 SER 111 HB3 0.04 0.01 0.23 -0.04 3.93 4.17 2ctqA2 GLY 112 H 0.04 0.15 -0.62 -0.55 8.43 7.46 2ctqA2 GLY 112 HA2 0.05 0.06 0.12 -0.51 4.01 3.73 2ctqA2 GLY 112 HA3 0.05 0.16 0.26 -0.51 4.01 3.97