============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 23 0.840 1.300 10.501 6.105 -99.200 -91.000 PHE 26 1.000 10.163 4.132 0.337 -99.200 -91.000 TYR 36 0.840 -1.499 -10.427 -1.550 -99.200 -91.000 PHE 39 1.000 4.967 -8.675 -0.467 -99.200 -91.000 HIS 52 0.900 -5.257 -3.750 -0.520 -99.200 -91.000 HIS 55 0.900 -3.260 2.419 -0.763 -99.200 -91.000 TRP 75 1.040 10.286 7.677 -8.311 -99.200 -91.000 TRP6 75 1.020 11.963 8.211 -6.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqoA16 GLY -6 HA2 0.00 -0.02 0.13 -0.51 4.01 3.62 2cqoA16 GLY -6 HA3 0.00 -0.09 0.22 -0.51 4.01 3.63 2cqoA16 SER -5 H -0.00 0.09 0.09 -0.55 8.46 8.09 2cqoA16 SER -5 HA -0.00 -0.01 0.32 -0.75 4.49 4.05 2cqoA16 SER -5 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.06 2cqoA16 SER -5 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2cqoA16 SER -4 H -0.00 0.03 -0.35 -0.55 8.46 7.59 2cqoA16 SER -4 HA -0.00 0.16 0.90 -0.75 4.49 4.79 2cqoA16 SER -4 HB2 0.00 -0.06 0.01 -0.04 3.95 3.86 2cqoA16 SER -4 HB3 0.00 0.22 -0.12 -0.04 3.93 3.98 2cqoA16 GLY -3 H -0.00 0.13 -0.01 -0.55 8.43 8.01 2cqoA16 GLY -3 HA2 -0.00 0.21 0.73 -0.51 4.01 4.44 2cqoA16 GLY -3 HA3 -0.00 -0.04 0.34 -0.51 4.01 3.80 2cqoA16 SER -2 H -0.00 0.13 0.13 -0.55 8.46 8.18 2cqoA16 SER -2 HA -0.00 0.03 0.32 -0.75 4.49 4.09 2cqoA16 SER -2 HB2 0.00 0.12 -0.29 -0.04 3.95 3.74 2cqoA16 SER -2 HB3 0.00 0.02 0.27 -0.04 3.93 4.18 2cqoA16 SER -1 H -0.00 0.05 -0.20 -0.55 8.46 7.77 2cqoA16 SER -1 HA 0.00 0.17 0.90 -0.75 4.49 4.80 2cqoA16 SER -1 HB2 0.00 0.14 -0.17 -0.04 3.95 3.88 2cqoA16 SER -1 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 2cqoA16 GLY 0 H 0.00 0.22 0.04 -0.55 8.43 8.14 2cqoA16 GLY 0 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2cqoA16 GLY 0 HA3 -0.00 0.14 0.56 -0.51 4.01 4.20 2cqoA16 MET 1 H -0.00 0.19 0.18 -0.55 8.47 8.28 2cqoA16 MET 1 HA -0.00 0.22 0.84 -0.75 4.52 4.82 2cqoA16 MET 1 HB2 0.00 -0.01 0.11 -0.04 2.15 2.21 2cqoA16 MET 1 HB3 0.00 0.03 -0.10 -0.04 2.03 1.92 2cqoA16 MET 1 HG2 0.00 0.01 -0.22 -0.04 2.63 2.38 2cqoA16 MET 1 HG3 0.00 0.03 -0.08 -0.04 2.56 2.46 2cqoA16 MET 1 HE3 0.00 0.02 -0.05 -0.04 2.10 2.02 2cqoA16 ASN 2 H 0.00 0.24 0.15 -0.55 8.53 8.37 2cqoA16 ASN 2 HA -0.00 0.11 0.71 -0.75 4.76 4.83 2cqoA16 ASN 2 HB2 -0.00 0.07 -0.16 -0.04 2.88 2.75 2cqoA16 ASN 2 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.74 2cqoA16 ASN 2 HD21 -0.00 0.02 0.04 -0.04 7.03 7.04 2cqoA16 ASN 2 HD22 -0.00 0.04 -0.12 -0.04 7.74 7.62 2cqoA16 SER 3 H -0.00 0.21 0.07 -0.55 8.46 8.19 2cqoA16 SER 3 HA 0.00 0.16 0.97 -0.75 4.49 4.86 2cqoA16 SER 3 HB2 0.00 -0.02 -0.10 -0.04 3.95 3.79 2cqoA16 SER 3 HB3 0.00 0.00 0.15 -0.04 3.93 4.04 2cqoA16 GLY 4 H 0.00 0.20 0.07 -0.55 8.43 8.16 2cqoA16 GLY 4 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 2cqoA16 GLY 4 HA3 -0.00 0.21 0.74 -0.51 4.01 4.45 2cqoA16 ARG 5 H 0.00 0.08 0.12 -0.55 8.46 8.11 2cqoA16 ARG 5 HA 0.00 0.09 0.48 -0.75 4.34 4.15 2cqoA16 ARG 5 HB2 0.00 -0.06 0.11 -0.04 1.90 1.92 2cqoA16 ARG 5 HB3 -0.00 0.15 -0.00 -0.04 1.80 1.91 2cqoA16 ARG 5 HG2 0.00 0.03 0.04 -0.04 1.67 1.69 2cqoA16 ARG 5 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 2cqoA16 ARG 5 HD2 0.00 -0.01 0.06 -0.04 3.22 3.23 2cqoA16 ARG 5 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 2cqoA16 PRO 6 HA -0.00 0.04 0.42 -0.51 4.44 4.38 2cqoA16 PRO 6 HB2 -0.01 0.05 -0.10 -0.04 2.28 2.18 2cqoA16 PRO 6 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2cqoA16 PRO 6 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2cqoA16 PRO 6 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2cqoA16 PRO 6 HD2 -0.00 0.06 0.22 -0.04 3.68 3.91 2cqoA16 PRO 6 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 2cqoA16 GLU 7 H -0.00 0.12 0.15 -0.55 8.60 8.32 2cqoA16 GLU 7 HA -0.00 0.17 0.78 -0.75 4.29 4.48 2cqoA16 GLU 7 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 2cqoA16 GLU 7 HB3 -0.00 -0.00 -0.08 -0.04 1.99 1.86 2cqoA16 GLU 7 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.27 2cqoA16 GLU 7 HG3 -0.00 0.09 -0.14 -0.04 2.34 2.25 2cqoA16 THR 8 H -0.01 0.27 0.07 -0.55 8.28 8.06 2cqoA16 THR 8 HA -0.01 0.08 0.93 -0.75 4.39 4.64 2cqoA16 THR 8 HB -0.01 -0.08 -0.03 -0.04 4.32 4.15 2cqoA16 THR 8 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.88 2cqoA16 MET 9 H -0.01 0.14 0.05 -0.55 8.47 8.10 2cqoA16 MET 9 HA -0.01 0.04 0.32 -0.75 4.52 4.12 2cqoA16 MET 9 HB2 -0.01 -0.11 0.12 -0.04 2.15 2.11 2cqoA16 MET 9 HB3 -0.01 0.02 -0.00 -0.04 2.03 2.00 2cqoA16 MET 9 HG2 -0.01 0.00 0.06 -0.04 2.63 2.64 2cqoA16 MET 9 HG3 -0.00 0.01 0.01 -0.04 2.56 2.54 2cqoA16 MET 9 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2cqoA16 GLU 10 H -0.01 -0.05 -0.19 -0.55 8.60 7.80 2cqoA16 GLU 10 HA -0.01 0.21 0.72 -0.75 4.29 4.46 2cqoA16 GLU 10 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 2cqoA16 GLU 10 HB3 -0.03 -0.10 0.16 -0.04 1.99 1.98 2cqoA16 GLU 10 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 2cqoA16 GLU 10 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.19 2cqoA16 ASN 11 H -0.03 0.09 0.10 -0.55 8.53 8.15 2cqoA16 ASN 11 HA -0.02 0.26 0.81 -0.75 4.76 5.06 2cqoA16 ASN 11 HB2 -0.02 0.01 0.17 -0.04 2.88 2.99 2cqoA16 ASN 11 HB3 -0.02 0.03 0.22 -0.04 2.79 2.98 2cqoA16 ASN 11 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 2cqoA16 ASN 11 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 2cqoA16 LEU 12 H -0.03 -0.01 -0.53 -0.55 8.37 7.26 2cqoA16 LEU 12 HA -0.09 0.04 0.26 -0.75 4.35 3.81 2cqoA16 LEU 12 HB2 -0.03 -0.02 -0.07 -0.04 1.64 1.49 2cqoA16 LEU 12 HB3 -0.04 0.12 -0.05 -0.04 1.64 1.62 2cqoA16 LEU 12 HG -0.04 -0.16 -0.05 -0.04 1.64 1.35 2cqoA16 LEU 12 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2cqoA16 LEU 12 HD23 -0.07 0.01 -0.11 -0.04 0.89 0.68 2cqoA16 PRO 13 HA 0.00 0.11 0.38 -0.51 4.44 4.42 2cqoA16 PRO 13 HB2 0.16 0.08 -0.01 -0.04 2.28 2.47 2cqoA16 PRO 13 HB3 -0.01 0.06 0.04 -0.04 2.02 2.06 2cqoA16 PRO 13 HG2 0.03 -0.00 -0.10 -0.04 2.03 1.92 2cqoA16 PRO 13 HG3 -0.63 0.03 -0.07 -0.04 2.03 1.31 2cqoA16 PRO 13 HD2 -0.13 -0.01 0.08 -0.04 3.68 3.58 2cqoA16 PRO 13 HD3 -0.24 0.18 0.06 -0.04 3.65 3.60 2cqoA16 ALA 14 H 0.06 0.08 0.10 -0.55 8.40 8.09 2cqoA16 ALA 14 HA 0.01 0.15 0.57 -0.75 4.34 4.32 2cqoA16 ALA 14 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 2cqoA16 LEU 15 H -0.03 0.11 0.10 -0.55 8.37 8.00 2cqoA16 LEU 15 HA -0.12 0.01 0.37 -0.75 4.35 3.86 2cqoA16 LEU 15 HB2 -0.16 -0.00 0.10 -0.04 1.64 1.53 2cqoA16 LEU 15 HB3 -0.24 0.05 -0.01 -0.04 1.64 1.40 2cqoA16 LEU 15 HG -1.27 0.07 -0.06 -0.04 1.64 0.34 2cqoA16 LEU 15 HD13 -0.25 0.00 -0.19 -0.04 0.93 0.46 2cqoA16 LEU 15 HD23 -0.37 0.02 -0.01 -0.04 0.89 0.48 2cqoA16 TYR 16 H -0.22 0.22 0.09 -0.55 8.29 7.83 2cqoA16 TYR 16 HA -0.00 0.20 0.36 -0.75 4.56 4.37 2cqoA16 TYR 16 HB2 0.01 0.13 -0.13 -0.04 3.06 3.03 2cqoA16 TYR 16 HB3 -0.00 -0.04 0.17 -0.04 2.98 3.07 2cqoA16 TYR 16 HD2 0.00 0.06 -0.00 -0.04 7.15 7.17 2cqoA16 TYR 16 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 2cqoA16 THR 17 H 0.10 0.07 -0.46 -0.55 8.28 7.44 2cqoA16 THR 17 HA 0.11 0.12 0.66 -0.75 4.39 4.53 2cqoA16 THR 17 HB 0.24 0.03 0.01 -0.04 4.32 4.56 2cqoA16 THR 17 HG23 0.24 0.01 -0.11 -0.04 1.22 1.31 2cqoA16 ILE 18 H 0.08 0.17 0.21 -0.55 8.25 8.16 2cqoA16 ILE 18 HA -0.19 0.31 1.08 -0.75 4.18 4.63 2cqoA16 ILE 18 HB -0.01 -0.02 0.17 -0.04 1.89 1.99 2cqoA16 ILE 18 HG12 -0.05 0.02 -0.18 -0.04 1.49 1.23 2cqoA16 ILE 18 HG13 -0.01 0.03 -0.21 -0.04 1.21 0.98 2cqoA16 ILE 18 HG23 -0.01 0.06 -0.18 -0.04 0.93 0.77 2cqoA16 ILE 18 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.65 2cqoA16 PHE 19 H -0.40 0.59 0.35 -0.55 8.34 8.32 2cqoA16 PHE 19 HA 0.42 0.14 0.71 -0.75 4.62 5.14 2cqoA16 PHE 19 HB2 0.07 0.04 0.05 -0.04 3.15 3.26 2cqoA16 PHE 19 HB3 0.12 0.08 -0.09 -0.04 3.06 3.12 2cqoA16 PHE 19 HD2 0.04 0.02 -0.45 -0.04 7.28 6.84 2cqoA16 PHE 19 HE2 0.02 -0.02 -0.22 -0.04 7.38 7.12 2cqoA16 PHE 19 HZ 0.01 -0.07 -0.24 -0.04 7.32 6.99 2cqoA16 GLN 20 H 0.13 0.17 0.17 -0.55 8.47 8.40 2cqoA16 GLN 20 HA -0.68 0.20 0.97 -0.75 4.36 4.09 2cqoA16 GLN 20 HB2 -2.08 -0.02 0.03 -0.04 2.15 0.04 2cqoA16 GLN 20 HB3 -0.57 -0.01 0.08 -0.04 2.02 1.48 2cqoA16 GLN 20 HG2 -0.75 0.02 -0.19 -0.04 2.40 1.44 2cqoA16 GLN 20 HG3 -2.35 -0.02 -0.24 -0.04 2.39 -0.26 2cqoA16 GLN 20 HE21 -0.64 -0.00 -0.24 -0.04 6.97 6.05 2cqoA16 GLN 20 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 2cqoA16 GLY 21 H -0.18 0.61 0.36 -0.55 8.43 8.67 2cqoA16 GLY 21 HA2 -0.04 0.20 0.96 -0.51 4.01 4.61 2cqoA16 GLY 21 HA3 0.06 0.06 0.27 -0.51 4.01 3.89 2cqoA16 GLU 22 H -0.02 0.25 0.22 -0.55 8.60 8.50 2cqoA16 GLU 22 HA -0.05 0.26 0.97 -0.75 4.29 4.71 2cqoA16 GLU 22 HB2 -0.05 0.03 -0.12 -0.04 2.09 1.91 2cqoA16 GLU 22 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.93 2cqoA16 GLU 22 HG2 -0.01 0.12 -0.36 -0.04 2.34 2.05 2cqoA16 GLU 22 HG3 -0.03 0.02 -0.46 -0.04 2.34 1.83 2cqoA16 VAL 23 H -0.01 0.58 0.19 -0.55 8.24 8.45 2cqoA16 VAL 23 HA 0.04 0.19 0.56 -0.75 4.13 4.17 2cqoA16 VAL 23 HB 0.00 -0.03 -0.00 -0.04 2.12 2.05 2cqoA16 VAL 23 HG13 0.02 -0.04 -0.34 -0.04 0.97 0.57 2cqoA16 VAL 23 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2cqoA16 ALA 24 H 0.07 0.65 0.40 -0.55 8.40 8.97 2cqoA16 ALA 24 HA 0.00 0.18 0.89 -0.75 4.34 4.66 2cqoA16 ALA 24 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 2cqoA16 MET 25 H 0.08 0.25 0.26 -0.55 8.47 8.52 2cqoA16 MET 25 HA -0.04 0.19 0.75 -0.75 4.52 4.66 2cqoA16 MET 25 HB2 -0.22 0.08 -0.22 -0.04 2.15 1.75 2cqoA16 MET 25 HB3 -0.17 -0.12 0.02 -0.04 2.03 1.72 2cqoA16 MET 25 HG2 -0.19 -0.03 -0.18 -0.04 2.63 2.18 2cqoA16 MET 25 HG3 -0.13 0.04 0.10 -0.04 2.56 2.52 2cqoA16 MET 25 HE3 -0.23 -0.00 -0.07 -0.04 2.10 1.76 2cqoA16 VAL 26 H -0.02 0.26 0.14 -0.55 8.24 8.07 2cqoA16 VAL 26 HA 0.02 0.15 1.08 -0.75 4.13 4.62 2cqoA16 VAL 26 HB -0.01 0.00 0.13 -0.04 2.12 2.20 2cqoA16 VAL 26 HG13 -0.02 0.05 -0.13 -0.04 0.97 0.84 2cqoA16 VAL 26 HG23 0.01 -0.03 -0.27 -0.04 0.95 0.61 2cqoA16 THR 27 H -0.08 0.71 0.43 -0.55 8.28 8.79 2cqoA16 THR 27 HA -0.09 0.21 0.97 -0.75 4.39 4.72 2cqoA16 THR 27 HB -0.50 -0.03 0.09 -0.04 4.32 3.84 2cqoA16 THR 27 HG23 -0.05 0.00 -0.30 -0.04 1.22 0.84 2cqoA16 ASP 28 H -0.03 0.23 0.18 -0.55 8.40 8.23 2cqoA16 ASP 28 HA -0.01 0.06 0.51 -0.75 4.63 4.43 2cqoA16 ASP 28 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 2cqoA16 ASP 28 HB3 0.09 0.02 0.09 -0.04 2.70 2.86 2cqoA16 TYR 29 H -0.28 -0.01 -0.57 -0.55 8.29 6.88 2cqoA16 TYR 29 HA 0.01 0.24 0.91 -0.75 4.56 4.97 2cqoA16 TYR 29 HB2 0.12 0.00 0.15 -0.04 3.06 3.29 2cqoA16 TYR 29 HB3 0.06 0.04 -0.05 -0.04 2.98 2.99 2cqoA16 TYR 29 HD2 0.11 -0.03 -0.12 -0.04 7.15 7.06 2cqoA16 TYR 29 HE2 0.10 0.01 -0.11 -0.04 6.85 6.82 2cqoA16 GLY 30 H -0.19 0.43 -0.16 -0.55 8.43 7.96 2cqoA16 GLY 30 HA2 -0.02 0.10 0.24 -0.51 4.01 3.81 2cqoA16 GLY 30 HA3 -0.01 0.10 0.59 -0.51 4.01 4.18 2cqoA16 ALA 31 H -0.06 0.47 0.27 -0.55 8.40 8.54 2cqoA16 ALA 31 HA 0.10 0.09 0.87 -0.75 4.34 4.64 2cqoA16 ALA 31 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2cqoA16 PHE 32 H 0.37 0.64 0.32 -0.55 8.34 9.12 2cqoA16 PHE 32 HA 0.02 0.29 0.97 -0.75 4.62 5.15 2cqoA16 PHE 32 HB2 -0.00 -0.12 0.13 -0.04 3.15 3.12 2cqoA16 PHE 32 HB3 0.01 0.08 -0.07 -0.04 3.06 3.03 2cqoA16 PHE 32 HD2 -0.01 -0.01 -0.19 -0.04 7.28 7.04 2cqoA16 PHE 32 HE2 0.01 0.01 -0.17 -0.04 7.38 7.20 2cqoA16 PHE 32 HZ 0.15 0.02 -0.11 -0.04 7.32 7.34 2cqoA16 ILE 33 H 0.08 0.73 0.32 -0.55 8.25 8.82 2cqoA16 ILE 33 HA 0.07 0.20 0.84 -0.75 4.18 4.54 2cqoA16 ILE 33 HB 0.10 -0.03 -0.13 -0.04 1.89 1.79 2cqoA16 ILE 33 HG12 0.03 -0.02 -0.41 -0.04 1.49 1.05 2cqoA16 ILE 33 HG13 0.03 0.02 -0.29 -0.04 1.21 0.93 2cqoA16 ILE 33 HG23 0.07 0.04 -0.36 -0.04 0.93 0.63 2cqoA16 ILE 33 HD13 0.03 0.02 -0.38 -0.04 0.88 0.51 2cqoA16 LYS 34 H 0.04 0.57 0.19 -0.55 8.42 8.67 2cqoA16 LYS 34 HA 0.02 0.09 0.71 -0.75 4.32 4.39 2cqoA16 LYS 34 HB2 -0.00 -0.10 0.17 -0.04 1.87 1.90 2cqoA16 LYS 34 HB3 -0.01 0.10 -0.05 -0.04 1.79 1.79 2cqoA16 LYS 34 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 2cqoA16 LYS 34 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 2cqoA16 LYS 34 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2cqoA16 LYS 34 HD3 -0.01 0.06 -0.03 -0.04 1.68 1.66 2cqoA16 LYS 34 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2cqoA16 LYS 34 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 2cqoA16 ILE 35 H -0.04 0.24 0.10 -0.55 8.25 8.00 2cqoA16 ILE 35 HA -0.16 0.17 0.60 -0.75 4.18 4.04 2cqoA16 ILE 35 HB -0.17 0.04 -0.01 -0.04 1.89 1.71 2cqoA16 ILE 35 HG12 -0.81 0.02 -0.18 -0.04 1.49 0.48 2cqoA16 ILE 35 HG13 -0.09 -0.07 -0.20 -0.04 1.21 0.82 2cqoA16 ILE 35 HG23 -0.47 0.00 -0.30 -0.04 0.93 0.12 2cqoA16 ILE 35 HD13 -0.16 0.00 -0.20 -0.04 0.88 0.48 2cqoA16 PRO 36 HA -0.05 0.00 0.47 -0.51 4.44 4.35 2cqoA16 PRO 36 HB2 -0.02 0.01 0.04 -0.04 2.28 2.26 2cqoA16 PRO 36 HB3 -0.04 0.06 0.15 -0.04 2.02 2.15 2cqoA16 PRO 36 HG2 -0.04 -0.01 0.15 -0.04 2.03 2.09 2cqoA16 PRO 36 HG3 0.02 0.11 0.19 -0.04 2.03 2.30 2cqoA16 PRO 36 HD2 -0.27 -0.00 0.12 -0.04 3.68 3.48 2cqoA16 PRO 36 HD3 -0.02 0.39 0.21 -0.04 3.65 4.18 2cqoA16 GLY 37 H -0.04 0.15 0.23 -0.55 8.43 8.22 2cqoA16 GLY 37 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.78 2cqoA16 GLY 37 HA3 -0.04 0.14 0.58 -0.51 4.01 4.18 2cqoA16 CYS 38 H -0.06 0.32 -0.04 -0.55 8.50 8.17 2cqoA16 CYS 38 HA -0.05 0.08 0.68 -0.75 4.58 4.55 2cqoA16 CYS 38 HB2 -0.11 0.10 -0.23 -0.04 2.97 2.68 2cqoA16 CYS 38 HB3 -0.07 -0.21 -0.01 -0.04 2.97 2.64 2cqoA16 ARG 39 H -0.03 -0.02 0.14 -0.55 8.46 7.99 2cqoA16 ARG 39 HA -0.02 0.23 0.88 -0.75 4.34 4.67 2cqoA16 ARG 39 HB2 -0.02 0.00 0.02 -0.04 1.90 1.87 2cqoA16 ARG 39 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.75 2cqoA16 ARG 39 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 2cqoA16 ARG 39 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 2cqoA16 ARG 39 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.16 2cqoA16 ARG 39 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2cqoA16 LYS 40 H -0.02 -0.10 0.12 -0.55 8.42 7.86 2cqoA16 LYS 40 HA 0.01 0.09 0.47 -0.75 4.32 4.14 2cqoA16 LYS 40 HB2 -0.02 -0.08 0.07 -0.04 1.87 1.81 2cqoA16 LYS 40 HB3 0.00 0.12 -0.02 -0.04 1.79 1.85 2cqoA16 LYS 40 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 2cqoA16 LYS 40 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.41 2cqoA16 LYS 40 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 2cqoA16 LYS 40 HD3 0.02 0.01 0.09 -0.04 1.68 1.76 2cqoA16 LYS 40 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 2cqoA16 LYS 40 HE3 0.02 0.01 0.06 -0.04 2.99 3.03 2cqoA16 GLN 41 H 0.05 0.12 0.18 -0.55 8.47 8.27 2cqoA16 GLN 41 HA 0.03 0.19 0.94 -0.75 4.36 4.76 2cqoA16 GLN 41 HB2 0.17 -0.06 -0.04 -0.04 2.15 2.17 2cqoA16 GLN 41 HB3 0.12 0.16 0.02 -0.04 2.02 2.28 2cqoA16 GLN 41 HG2 0.04 0.00 -0.14 -0.04 2.40 2.25 2cqoA16 GLN 41 HG3 0.04 0.01 -0.27 -0.04 2.39 2.12 2cqoA16 GLN 41 HE21 0.02 0.03 -0.09 -0.04 6.97 6.89 2cqoA16 GLN 41 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.56 2cqoA16 GLY 42 H 0.07 0.52 0.23 -0.55 8.43 8.70 2cqoA16 GLY 42 HA2 0.00 0.19 0.97 -0.51 4.01 4.66 2cqoA16 GLY 42 HA3 0.04 0.01 0.13 -0.51 4.01 3.68 2cqoA16 LEU 43 H -0.13 0.55 0.30 -0.55 8.37 8.55 2cqoA16 LEU 43 HA -0.54 0.18 0.88 -0.75 4.35 4.13 2cqoA16 LEU 43 HB2 -1.10 -0.01 -0.04 -0.04 1.64 0.46 2cqoA16 LEU 43 HB3 -0.27 0.08 0.18 -0.04 1.64 1.59 2cqoA16 LEU 43 HG -0.13 -0.05 -0.47 -0.04 1.64 0.95 2cqoA16 LEU 43 HD13 -0.44 0.00 -0.28 -0.04 0.93 0.18 2cqoA16 LEU 43 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2cqoA16 VAL 44 H -0.18 0.60 0.27 -0.55 8.24 8.38 2cqoA16 VAL 44 HA -0.02 0.34 1.11 -0.75 4.13 4.81 2cqoA16 VAL 44 HB -0.01 -0.04 0.16 -0.04 2.12 2.19 2cqoA16 VAL 44 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 2cqoA16 VAL 44 HG23 -0.01 -0.04 -0.47 -0.04 0.95 0.39 2cqoA16 HIS 45 H 0.15 0.23 0.17 -0.55 8.41 8.42 2cqoA16 HIS 45 HA 0.09 0.24 0.51 -0.75 4.63 4.72 2cqoA16 HIS 45 HB2 0.17 0.09 0.19 -0.04 3.26 3.68 2cqoA16 HIS 45 HB3 0.25 -0.14 0.07 -0.04 3.20 3.34 2cqoA16 HIS 45 HD2 0.17 0.24 0.22 -0.04 6.97 7.55 2cqoA16 HIS 45 HE1 0.04 0.06 0.03 -0.04 7.75 7.83 2cqoA16 ARG 46 H -0.15 0.44 0.12 -0.55 8.46 8.31 2cqoA16 ARG 46 HA -0.04 0.07 0.35 -0.75 4.34 3.96 2cqoA16 ARG 46 HB2 -0.07 0.03 -0.05 -0.04 1.90 1.78 2cqoA16 ARG 46 HB3 -0.05 -0.04 -0.18 -0.04 1.80 1.49 2cqoA16 ARG 46 HG2 -0.30 0.03 0.11 -0.04 1.67 1.48 2cqoA16 ARG 46 HG3 -0.33 -0.04 -0.03 -0.04 1.67 1.22 2cqoA16 ARG 46 HD2 -0.08 0.03 -0.06 -0.04 3.22 3.06 2cqoA16 ARG 46 HD3 -0.03 0.15 0.06 -0.04 3.22 3.35 2cqoA16 THR 47 H -0.39 0.05 -0.25 -0.55 8.28 7.14 2cqoA16 THR 47 HA -0.11 0.19 0.49 -0.75 4.39 4.19 2cqoA16 THR 47 HB -0.19 -0.01 0.07 -0.04 4.32 4.15 2cqoA16 THR 47 HG23 -0.08 -0.04 -0.11 -0.04 1.22 0.95 2cqoA16 HIS 48 H 0.08 0.16 -0.50 -0.55 8.41 7.60 2cqoA16 HIS 48 HA 0.02 0.20 0.67 -0.75 4.63 4.77 2cqoA16 HIS 48 HB2 0.07 0.06 0.11 -0.04 3.26 3.46 2cqoA16 HIS 48 HB3 0.03 -0.19 0.14 -0.04 3.20 3.14 2cqoA16 HIS 48 HD2 0.17 -0.08 0.01 -0.04 6.97 7.02 2cqoA16 HIS 48 HE1 0.04 -0.03 -0.03 -0.04 7.75 7.69 2cqoA16 MET 49 H 0.06 0.32 -0.19 -0.55 8.47 8.10 2cqoA16 MET 49 HA 0.04 -0.05 0.32 -0.75 4.52 4.09 2cqoA16 MET 49 HB2 0.00 0.19 0.14 -0.04 2.15 2.43 2cqoA16 MET 49 HB3 0.01 -0.02 -0.06 -0.04 2.03 1.92 2cqoA16 MET 49 HG2 0.02 -0.05 -0.03 -0.04 2.63 2.53 2cqoA16 MET 49 HG3 0.02 0.21 -0.13 -0.04 2.56 2.62 2cqoA16 MET 49 HE3 0.00 0.01 -0.06 -0.04 2.10 2.02 2cqoA16 SER 50 H -0.00 0.31 -0.25 -0.55 8.46 7.97 2cqoA16 SER 50 HA 0.01 0.14 0.80 -0.75 4.49 4.69 2cqoA16 SER 50 HB2 -0.01 -0.01 -0.13 -0.04 3.95 3.76 2cqoA16 SER 50 HB3 -0.00 -0.02 -0.18 -0.04 3.93 3.68 2cqoA16 SER 51 H 0.00 0.07 0.11 -0.55 8.46 8.10 2cqoA16 SER 51 HA -0.01 0.12 0.50 -0.75 4.49 4.34 2cqoA16 SER 51 HB2 0.00 0.08 0.16 -0.04 3.95 4.16 2cqoA16 SER 51 HB3 -0.00 -0.12 0.20 -0.04 3.93 3.96 2cqoA16 CYS 52 H -0.01 -0.04 0.01 -0.55 8.50 7.92 2cqoA16 CYS 52 HA -0.01 0.06 0.30 -0.75 4.58 4.17 2cqoA16 CYS 52 HB2 -0.01 -0.02 0.03 -0.04 2.97 2.93 2cqoA16 CYS 52 HB3 -0.01 -0.01 0.11 -0.04 2.97 3.02 2cqoA16 ARG 53 H -0.01 0.04 0.10 -0.55 8.46 8.03 2cqoA16 ARG 53 HA -0.02 0.09 0.42 -0.75 4.34 4.08 2cqoA16 ARG 53 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.95 2cqoA16 ARG 53 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 2cqoA16 ARG 53 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 2cqoA16 ARG 53 HG3 -0.02 0.10 -0.07 -0.04 1.67 1.64 2cqoA16 ARG 53 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 2cqoA16 ARG 53 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 2cqoA16 VAL 54 H -0.03 0.17 0.16 -0.55 8.24 7.99 2cqoA16 VAL 54 HA -0.02 0.06 0.67 -0.75 4.13 4.10 2cqoA16 VAL 54 HB -0.04 -0.04 0.01 -0.04 2.12 2.00 2cqoA16 VAL 54 HG13 -0.03 -0.07 -0.19 -0.04 0.97 0.64 2cqoA16 VAL 54 HG23 -0.03 0.03 -0.06 -0.04 0.95 0.85 2cqoA16 ASP 55 H -0.01 0.08 0.08 -0.55 8.40 8.00 2cqoA16 ASP 55 HA -0.01 0.24 0.92 -0.75 4.63 5.02 2cqoA16 ASP 55 HB2 -0.01 0.04 -0.08 -0.04 2.71 2.63 2cqoA16 ASP 55 HB3 -0.01 -0.05 0.10 -0.04 2.70 2.71 2cqoA16 LYS 56 H -0.01 0.10 0.09 -0.55 8.42 8.05 2cqoA16 LYS 56 HA -0.00 0.28 0.90 -0.75 4.32 4.74 2cqoA16 LYS 56 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 2cqoA16 LYS 56 HB3 -0.00 -0.10 -0.01 -0.04 1.79 1.64 2cqoA16 LYS 56 HG2 0.00 0.05 0.08 -0.04 1.46 1.55 2cqoA16 LYS 56 HG3 0.00 0.04 -0.23 -0.04 1.46 1.22 2cqoA16 LYS 56 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2cqoA16 LYS 56 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 2cqoA16 LYS 56 HE2 -0.00 -0.08 -0.07 -0.04 2.99 2.80 2cqoA16 LYS 56 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2cqoA16 PRO 57 HA -0.01 0.11 0.44 -0.51 4.44 4.47 2cqoA16 PRO 57 HB2 -0.03 0.09 -0.03 -0.04 2.28 2.28 2cqoA16 PRO 57 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 2cqoA16 PRO 57 HG2 -0.02 0.02 0.07 -0.04 2.03 2.05 2cqoA16 PRO 57 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.02 2cqoA16 PRO 57 HD2 -0.01 0.11 0.27 -0.04 3.68 4.01 2cqoA16 PRO 57 HD3 -0.01 0.25 0.02 -0.04 3.65 3.86 2cqoA16 SER 58 H -0.01 0.15 -0.19 -0.55 8.46 7.86 2cqoA16 SER 58 HA -0.01 0.14 0.42 -0.75 4.49 4.29 2cqoA16 SER 58 HB2 -0.00 -0.03 0.00 -0.04 3.95 3.87 2cqoA16 SER 58 HB3 -0.00 0.07 0.03 -0.04 3.93 3.98 2cqoA16 GLU 59 H -0.00 0.14 -0.77 -0.55 8.60 7.41 2cqoA16 GLU 59 HA -0.00 0.21 0.74 -0.75 4.29 4.49 2cqoA16 GLU 59 HB2 -0.00 0.10 0.02 -0.04 2.09 2.17 2cqoA16 GLU 59 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 2cqoA16 GLU 59 HG2 -0.00 -0.17 -0.24 -0.04 2.34 1.88 2cqoA16 GLU 59 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 2cqoA16 ILE 60 H -0.00 0.22 -0.27 -0.55 8.25 7.65 2cqoA16 ILE 60 HA 0.00 0.14 0.73 -0.75 4.18 4.30 2cqoA16 ILE 60 HB 0.00 0.03 0.12 -0.04 1.89 2.00 2cqoA16 ILE 60 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 2cqoA16 ILE 60 HG13 -0.00 0.01 0.16 -0.04 1.21 1.33 2cqoA16 ILE 60 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.79 2cqoA16 ILE 60 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 2cqoA16 VAL 61 H -0.00 0.27 0.09 -0.55 8.24 8.04 2cqoA16 VAL 61 HA 0.00 0.23 0.74 -0.75 4.13 4.35 2cqoA16 VAL 61 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 2cqoA16 VAL 61 HG13 0.01 0.02 -0.26 -0.04 0.97 0.69 2cqoA16 VAL 61 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2cqoA16 ASP 62 H -0.00 0.21 0.09 -0.55 8.40 8.16 2cqoA16 ASP 62 HA -0.00 0.07 0.59 -0.75 4.63 4.54 2cqoA16 ASP 62 HB2 -0.00 0.07 -0.08 -0.04 2.71 2.65 2cqoA16 ASP 62 HB3 -0.00 0.15 -0.06 -0.04 2.70 2.74 2cqoA16 VAL 63 H -0.00 0.11 0.02 -0.55 8.24 7.82 2cqoA16 VAL 63 HA -0.00 0.13 0.24 -0.75 4.13 3.74 2cqoA16 VAL 63 HB -0.01 -0.02 0.10 -0.04 2.12 2.15 2cqoA16 VAL 63 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 2cqoA16 VAL 63 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 2cqoA16 GLY 64 H -0.01 0.31 0.28 -0.55 8.43 8.46 2cqoA16 GLY 64 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.82 2cqoA16 GLY 64 HA3 -0.01 0.20 0.92 -0.51 4.01 4.61 2cqoA16 ASP 65 H -0.01 0.54 0.14 -0.55 8.40 8.51 2cqoA16 ASP 65 HA -0.02 0.11 0.71 -0.75 4.63 4.67 2cqoA16 ASP 65 HB2 -0.01 -0.15 0.19 -0.04 2.71 2.70 2cqoA16 ASP 65 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 2cqoA16 LYS 66 H -0.04 0.18 0.22 -0.55 8.42 8.22 2cqoA16 LYS 66 HA -0.09 0.15 0.87 -0.75 4.32 4.50 2cqoA16 LYS 66 HB2 -0.10 -0.02 -0.04 -0.04 1.87 1.67 2cqoA16 LYS 66 HB3 -0.09 -0.02 0.13 -0.04 1.79 1.77 2cqoA16 LYS 66 HG2 -0.29 -0.03 -0.33 -0.04 1.46 0.76 2cqoA16 LYS 66 HG3 -0.28 0.12 -0.19 -0.04 1.46 1.07 2cqoA16 LYS 66 HD2 -0.29 -0.00 -0.18 -0.04 1.69 1.18 2cqoA16 LYS 66 HD3 -0.14 -0.02 -0.12 -0.04 1.68 1.37 2cqoA16 LYS 66 HE2 -0.17 -0.00 -0.11 -0.04 2.99 2.67 2cqoA16 LYS 66 HE3 -0.13 -0.01 -0.07 -0.04 2.99 2.74 2cqoA16 VAL 67 H -0.14 0.73 0.39 -0.55 8.24 8.67 2cqoA16 VAL 67 HA -0.11 0.16 0.77 -0.75 4.13 4.19 2cqoA16 VAL 67 HB 0.03 -0.00 0.09 -0.04 2.12 2.20 2cqoA16 VAL 67 HG13 -0.00 -0.02 -0.34 -0.04 0.97 0.57 2cqoA16 VAL 67 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.74 2cqoA16 TRP 68 H 0.17 0.14 0.12 -0.55 7.97 7.85 2cqoA16 TRP 68 HA -0.03 0.22 0.95 -0.75 4.62 5.00 2cqoA16 TRP 68 HB2 -0.03 0.08 -0.02 -0.04 3.23 3.22 2cqoA16 TRP 68 HB3 -0.06 0.01 -0.08 -0.04 3.23 3.06 2cqoA16 TRP 68 HD1 -0.00 -0.11 -0.04 -0.04 7.22 7.03 2cqoA16 TRP 68 HE1 0.01 0.07 -0.40 -0.04 10.20 9.84 2cqoA16 TRP 68 HE3 -0.03 0.13 -0.41 -0.04 7.59 7.24 2cqoA16 TRP 68 HZ2 0.02 0.02 -0.14 -0.04 7.44 7.30 2cqoA16 TRP 68 HZ3 0.06 -0.04 -0.11 -0.04 7.13 7.00 2cqoA16 TRP 68 HH2 0.03 0.00 -0.03 -0.04 7.19 7.16 2cqoA16 VAL 69 H -0.00 0.60 0.36 -0.55 8.24 8.65 2cqoA16 VAL 69 HA -0.03 0.38 0.99 -0.75 4.13 4.71 2cqoA16 VAL 69 HB -0.11 -0.14 -0.05 -0.04 2.12 1.78 2cqoA16 VAL 69 HG13 0.00 0.03 -0.40 -0.04 0.97 0.57 2cqoA16 VAL 69 HG23 -0.22 0.02 -0.16 -0.04 0.95 0.55 2cqoA16 LYS 70 H -0.11 0.40 0.29 -0.55 8.42 8.44 2cqoA16 LYS 70 HA -0.28 0.44 0.98 -0.75 4.32 4.71 2cqoA16 LYS 70 HB2 -0.06 0.01 -0.27 -0.04 1.87 1.51 2cqoA16 LYS 70 HB3 -0.03 -0.12 -0.09 -0.04 1.79 1.52 2cqoA16 LYS 70 HG2 0.05 0.10 -0.34 -0.04 1.46 1.23 2cqoA16 LYS 70 HG3 0.02 0.07 -0.44 -0.04 1.46 1.06 2cqoA16 LYS 70 HD2 0.08 0.07 -0.08 -0.04 1.69 1.71 2cqoA16 LYS 70 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.52 2cqoA16 LYS 70 HE2 0.04 -0.11 -0.24 -0.04 2.99 2.63 2cqoA16 LYS 70 HE3 0.18 0.13 -0.19 -0.04 2.99 3.08 2cqoA16 LEU 71 H -0.03 0.58 0.18 -0.55 8.37 8.56 2cqoA16 LEU 71 HA 0.02 0.23 0.65 -0.75 4.35 4.50 2cqoA16 LEU 71 HB2 0.20 0.09 0.07 -0.04 1.64 1.97 2cqoA16 LEU 71 HB3 0.05 -0.19 0.17 -0.04 1.64 1.63 2cqoA16 LEU 71 HG -0.03 -0.15 -0.17 -0.04 1.64 1.25 2cqoA16 LEU 71 HD13 0.08 0.07 -0.09 -0.04 0.93 0.94 2cqoA16 LEU 71 HD23 -0.00 0.08 -0.27 -0.04 0.89 0.65 2cqoA16 ILE 72 H -0.04 0.49 0.29 -0.55 8.25 8.43 2cqoA16 ILE 72 HA 0.07 0.18 0.91 -0.75 4.18 4.59 2cqoA16 ILE 72 HB 0.01 0.02 0.02 -0.04 1.89 1.90 2cqoA16 ILE 72 HG12 -0.13 0.03 -0.19 -0.04 1.49 1.15 2cqoA16 ILE 72 HG13 -0.10 0.05 -0.19 -0.04 1.21 0.93 2cqoA16 ILE 72 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.65 2cqoA16 ILE 72 HD13 -0.47 0.01 -0.12 -0.04 0.88 0.25 2cqoA16 GLY 73 H -0.06 0.12 0.15 -0.55 8.43 8.10 2cqoA16 GLY 73 HA2 -0.08 0.13 0.61 -0.51 4.01 4.15 2cqoA16 GLY 73 HA3 -0.05 0.07 0.31 -0.51 4.01 3.84 2cqoA16 ARG 74 H -0.07 0.21 0.10 -0.55 8.46 8.14 2cqoA16 ARG 74 HA -0.02 0.15 1.05 -0.75 4.34 4.75 2cqoA16 ARG 74 HB2 -0.02 0.05 -0.04 -0.04 1.90 1.84 2cqoA16 ARG 74 HB3 -0.03 -0.02 -0.05 -0.04 1.80 1.66 2cqoA16 ARG 74 HG2 -0.08 -0.07 0.08 -0.04 1.67 1.57 2cqoA16 ARG 74 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 2cqoA16 ARG 74 HD2 -0.03 0.10 -0.14 -0.04 3.22 3.11 2cqoA16 ARG 74 HD3 -0.05 -0.07 -0.03 -0.04 3.22 3.03 2cqoA16 GLU 75 H -0.02 0.63 0.33 -0.55 8.60 8.99 2cqoA16 GLU 75 HA -0.02 0.14 0.89 -0.75 4.29 4.54 2cqoA16 GLU 75 HB2 -0.02 0.04 0.07 -0.04 2.09 2.14 2cqoA16 GLU 75 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 2cqoA16 GLU 75 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 2cqoA16 GLU 75 HG3 -0.02 -0.02 -0.33 -0.04 2.34 1.93 2cqoA16 MET 76 H -0.01 0.24 0.12 -0.55 8.47 8.27 2cqoA16 MET 76 HA -0.00 0.09 1.09 -0.75 4.52 4.94 2cqoA16 MET 76 HB2 -0.01 0.03 0.14 -0.04 2.15 2.28 2cqoA16 MET 76 HB3 -0.01 0.02 -0.01 -0.04 2.03 1.99 2cqoA16 MET 76 HG2 -0.01 0.00 -0.12 -0.04 2.63 2.47 2cqoA16 MET 76 HG3 -0.01 -0.07 -0.30 -0.04 2.56 2.14 2cqoA16 MET 76 HE3 -0.01 -0.03 -0.00 -0.04 2.10 2.01 2cqoA16 LYS 77 H -0.00 0.46 0.29 -0.55 8.42 8.62 2cqoA16 LYS 77 HA -0.00 0.20 1.01 -0.75 4.32 4.77 2cqoA16 LYS 77 HB2 -0.00 0.03 0.01 -0.04 1.87 1.86 2cqoA16 LYS 77 HB3 -0.00 -0.01 0.21 -0.04 1.79 1.95 2cqoA16 LYS 77 HG2 -0.00 0.05 0.03 -0.04 1.46 1.49 2cqoA16 LYS 77 HG3 -0.00 -0.16 0.12 -0.04 1.46 1.37 2cqoA16 LYS 77 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 2cqoA16 LYS 77 HD3 -0.00 0.08 0.07 -0.04 1.68 1.79 2cqoA16 LYS 77 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2cqoA16 LYS 77 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 2cqoA16 ASN 78 H -0.00 0.21 0.16 -0.55 8.53 8.36 2cqoA16 ASN 78 HA -0.00 0.09 0.34 -0.75 4.76 4.44 2cqoA16 ASN 78 HB2 -0.00 0.04 0.11 -0.04 2.88 2.99 2cqoA16 ASN 78 HB3 -0.00 0.02 0.13 -0.04 2.79 2.90 2cqoA16 ASN 78 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 2cqoA16 ASN 78 HD22 -0.00 0.00 -0.07 -0.04 7.74 7.64 2cqoA16 ASP 79 H -0.00 -0.09 -0.62 -0.55 8.40 7.14 2cqoA16 ASP 79 HA 0.00 0.19 0.76 -0.75 4.63 4.83 2cqoA16 ASP 79 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 2cqoA16 ASP 79 HB3 0.00 0.03 0.02 -0.04 2.70 2.71 2cqoA16 ARG 80 H 0.00 0.10 -0.07 -0.55 8.46 7.94 2cqoA16 ARG 80 HA 0.01 0.07 0.40 -0.75 4.34 4.07 2cqoA16 ARG 80 HB2 0.02 0.00 0.09 -0.04 1.90 1.97 2cqoA16 ARG 80 HB3 0.01 0.23 -0.15 -0.04 1.80 1.85 2cqoA16 ARG 80 HG2 0.00 -0.11 -0.21 -0.04 1.67 1.32 2cqoA16 ARG 80 HG3 0.01 -0.01 -0.38 -0.04 1.67 1.24 2cqoA16 ARG 80 HD2 0.01 0.02 -0.11 -0.04 3.22 3.09 2cqoA16 ARG 80 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.04 2cqoA16 ILE 81 H 0.01 0.19 0.18 -0.55 8.25 8.08 2cqoA16 ILE 81 HA 0.00 0.08 1.14 -0.75 4.18 4.65 2cqoA16 ILE 81 HB 0.01 -0.02 0.16 -0.04 1.89 2.00 2cqoA16 ILE 81 HG12 -0.00 -0.02 0.06 -0.04 1.49 1.48 2cqoA16 ILE 81 HG13 0.00 0.03 -0.18 -0.04 1.21 1.03 2cqoA16 ILE 81 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 2cqoA16 ILE 81 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.81 2cqoA16 LYS 82 H -0.00 0.73 0.38 -0.55 8.42 8.97 2cqoA16 LYS 82 HA 0.01 0.14 1.03 -0.75 4.32 4.75 2cqoA16 LYS 82 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 2cqoA16 LYS 82 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.71 2cqoA16 LYS 82 HG2 -0.00 -0.00 -0.06 -0.04 1.46 1.35 2cqoA16 LYS 82 HG3 0.02 0.06 -0.04 -0.04 1.46 1.45 2cqoA16 LYS 82 HD2 0.01 0.01 -0.24 -0.04 1.69 1.43 2cqoA16 LYS 82 HD3 0.01 -0.12 -0.56 -0.04 1.68 0.97 2cqoA16 LYS 82 HE2 -0.00 -0.01 -0.13 -0.04 2.99 2.81 2cqoA16 LYS 82 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2cqoA16 VAL 83 H -0.00 0.21 0.23 -0.55 8.24 8.13 2cqoA16 VAL 83 HA -0.01 0.18 1.11 -0.75 4.13 4.66 2cqoA16 VAL 83 HB 0.01 0.10 0.14 -0.04 2.12 2.34 2cqoA16 VAL 83 HG13 0.04 -0.00 -0.22 -0.04 0.97 0.74 2cqoA16 VAL 83 HG23 0.00 -0.01 -0.26 -0.04 0.95 0.64 2cqoA16 SER 84 H -0.02 0.42 0.27 -0.55 8.46 8.58 2cqoA16 SER 84 HA -0.07 0.28 1.11 -0.75 4.49 5.05 2cqoA16 SER 84 HB2 -0.06 0.11 0.12 -0.04 3.95 4.08 2cqoA16 SER 84 HB3 -0.08 -0.28 0.20 -0.04 3.93 3.74 2cqoA16 LEU 85 H -0.07 0.69 0.32 -0.55 8.37 8.76 2cqoA16 LEU 85 HA -0.04 0.24 0.87 -0.75 4.35 4.67 2cqoA16 LEU 85 HB2 -0.01 0.01 -0.32 -0.04 1.64 1.28 2cqoA16 LEU 85 HB3 -0.01 -0.00 -0.17 -0.04 1.64 1.42 2cqoA16 LEU 85 HG 0.04 -0.10 -0.50 -0.04 1.64 1.04 2cqoA16 LEU 85 HD13 0.18 0.04 -0.24 -0.04 0.93 0.86 2cqoA16 LEU 85 HD23 0.21 0.07 -0.38 -0.04 0.89 0.75 2cqoA16 SER 86 H -0.07 0.38 0.26 -0.55 8.46 8.48 2cqoA16 SER 86 HA 0.01 0.15 0.86 -0.75 4.49 4.75 2cqoA16 SER 86 HB2 -0.03 0.11 0.01 -0.04 3.95 4.00 2cqoA16 SER 86 HB3 0.09 -0.09 0.01 -0.04 3.93 3.90 2cqoA16 MET 87 H 0.08 0.34 0.14 -0.55 8.47 8.49 2cqoA16 MET 87 HA 0.04 0.30 1.04 -0.75 4.52 5.13 2cqoA16 MET 87 HB2 0.04 0.16 0.18 -0.04 2.15 2.49 2cqoA16 MET 87 HB3 0.04 0.03 0.10 -0.04 2.03 2.17 2cqoA16 MET 87 HG2 0.03 0.11 -0.13 -0.04 2.63 2.61 2cqoA16 MET 87 HG3 0.02 -0.15 -0.49 -0.04 2.56 1.89 2cqoA16 MET 87 HE3 0.02 0.00 -0.08 -0.04 2.10 2.00 2cqoA16 LYS 88 H 0.07 0.46 0.20 -0.55 8.42 8.60 2cqoA16 LYS 88 HA 0.03 0.07 0.42 -0.75 4.32 4.09 2cqoA16 LYS 88 HB2 0.02 -0.10 -0.10 -0.04 1.87 1.65 2cqoA16 LYS 88 HB3 0.03 0.14 -0.48 -0.04 1.79 1.45 2cqoA16 LYS 88 HG2 0.12 -0.10 -0.02 -0.04 1.46 1.42 2cqoA16 LYS 88 HG3 0.05 -0.08 -0.37 -0.04 1.46 1.02 2cqoA16 LYS 88 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2cqoA16 LYS 88 HD3 -0.03 0.32 0.02 -0.04 1.68 1.94 2cqoA16 LYS 88 HE2 -0.05 -0.10 -0.08 -0.04 2.99 2.72 2cqoA16 LYS 88 HE3 0.02 -0.14 -0.13 -0.04 2.99 2.70 2cqoA16 VAL 89 H 0.05 0.02 -0.80 -0.55 8.24 6.96 2cqoA16 VAL 89 HA 0.01 0.21 0.77 -0.75 4.13 4.37 2cqoA16 VAL 89 HB 0.01 -0.08 0.14 -0.04 2.12 2.14 2cqoA16 VAL 89 HG13 0.07 0.02 -0.18 -0.04 0.97 0.83 2cqoA16 VAL 89 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 2cqoA16 VAL 90 H 0.02 0.56 -0.34 -0.55 8.24 7.92 2cqoA16 VAL 90 HA -0.03 0.04 0.62 -0.75 4.13 4.01 2cqoA16 VAL 90 HB 0.07 0.25 -0.17 -0.04 2.12 2.22 2cqoA16 VAL 90 HG13 0.04 0.02 -0.35 -0.04 0.97 0.64 2cqoA16 VAL 90 HG23 -0.02 -0.02 -0.59 -0.04 0.95 0.29 2cqoA16 ASN 91 H -0.08 0.39 0.07 -0.55 8.53 8.36 2cqoA16 ASN 91 HA -0.00 0.12 0.50 -0.75 4.76 4.63 2cqoA16 ASN 91 HB2 -0.08 0.25 0.17 -0.04 2.88 3.17 2cqoA16 ASN 91 HB3 -0.17 -0.47 0.30 -0.04 2.79 2.41 2cqoA16 ASN 91 HD21 -0.05 0.09 0.02 -0.04 7.03 7.05 2cqoA16 ASN 91 HD22 -0.03 0.06 -0.00 -0.04 7.74 7.73 2cqoA16 GLN 92 H 0.06 0.22 0.21 -0.55 8.47 8.42 2cqoA16 GLN 92 HA 0.34 0.09 0.69 -0.75 4.36 4.72 2cqoA16 GLN 92 HB2 0.08 -0.00 0.24 -0.04 2.15 2.43 2cqoA16 GLN 92 HB3 0.11 0.03 0.25 -0.04 2.02 2.37 2cqoA16 GLN 92 HG2 0.07 0.01 0.19 -0.04 2.40 2.62 2cqoA16 GLN 92 HG3 0.06 0.01 0.11 -0.04 2.39 2.52 2cqoA16 GLN 92 HE21 0.06 0.02 0.13 -0.04 6.97 7.13 2cqoA16 GLN 92 HE22 0.08 0.07 0.22 -0.04 7.69 8.02 2cqoA16 GLY 93 H 0.10 -0.04 -0.63 -0.55 8.43 7.32 2cqoA16 GLY 93 HA2 0.17 0.21 0.59 -0.51 4.01 4.46 2cqoA16 GLY 93 HA3 0.07 0.03 0.23 -0.51 4.01 3.83 2cqoA16 THR 94 H -0.10 -0.18 0.08 -0.55 8.28 7.53 2cqoA16 THR 94 HA -0.08 0.30 0.93 -0.75 4.39 4.79 2cqoA16 THR 94 HB -0.16 0.07 0.01 -0.04 4.32 4.20 2cqoA16 THR 94 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.02 2cqoA16 GLY 95 H -0.52 -0.11 0.18 -0.55 8.43 7.43 2cqoA16 GLY 95 HA2 -1.25 0.12 0.28 -0.51 4.01 2.65 2cqoA16 GLY 95 HA3 -2.40 0.20 0.62 -0.51 4.01 1.92 2cqoA16 LYS 96 H -0.33 -0.10 0.05 -0.55 8.42 7.49 2cqoA16 LYS 96 HA -0.21 0.20 0.76 -0.75 4.32 4.31 2cqoA16 LYS 96 HB2 -0.17 -0.01 -0.03 -0.04 1.87 1.61 2cqoA16 LYS 96 HB3 -0.13 -0.03 0.00 -0.04 1.79 1.60 2cqoA16 LYS 96 HG2 -0.09 0.11 -0.02 -0.04 1.46 1.41 2cqoA16 LYS 96 HG3 -0.11 0.02 0.02 -0.04 1.46 1.35 2cqoA16 LYS 96 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.51 2cqoA16 LYS 96 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.59 2cqoA16 LYS 96 HE2 -0.10 -0.04 -0.04 -0.04 2.99 2.77 2cqoA16 LYS 96 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2cqoA16 ASP 97 H -0.11 0.17 0.14 -0.55 8.40 8.06 2cqoA16 ASP 97 HA -0.07 0.08 0.41 -0.75 4.63 4.31 2cqoA16 ASP 97 HB2 -0.06 0.06 0.13 -0.04 2.71 2.80 2cqoA16 ASP 97 HB3 -0.05 -0.00 -0.00 -0.04 2.70 2.60 2cqoA16 LEU 98 H -0.04 0.41 0.14 -0.55 8.37 8.34 2cqoA16 LEU 98 HA -0.04 0.18 0.72 -0.75 4.35 4.45 2cqoA16 LEU 98 HB2 -0.02 -0.02 -0.15 -0.04 1.64 1.41 2cqoA16 LEU 98 HB3 -0.02 0.01 0.02 -0.04 1.64 1.61 2cqoA16 LEU 98 HG -0.04 -0.03 -0.20 -0.04 1.64 1.33 2cqoA16 LEU 98 HD13 -0.01 -0.01 -0.30 -0.04 0.93 0.58 2cqoA16 LEU 98 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 2cqoA16 ASP 99 H -0.04 0.14 -0.03 -0.55 8.40 7.93 2cqoA16 ASP 99 HA -0.04 0.27 0.97 -0.75 4.63 5.08 2cqoA16 ASP 99 HB2 -0.03 -0.21 0.20 -0.04 2.71 2.63 2cqoA16 ASP 99 HB3 -0.01 0.10 0.03 -0.04 2.70 2.77 2cqoA16 PRO 100 HA -0.08 0.12 0.34 -0.51 4.44 4.32 2cqoA16 PRO 100 HB2 -0.05 0.05 0.04 -0.04 2.28 2.28 2cqoA16 PRO 100 HB3 -0.05 0.05 0.03 -0.04 2.02 2.01 2cqoA16 PRO 100 HG2 -0.04 0.02 -0.06 -0.04 2.03 1.90 2cqoA16 PRO 100 HG3 -0.04 0.08 -0.03 -0.04 2.03 2.00 2cqoA16 PRO 100 HD2 -0.04 0.15 0.08 -0.04 3.68 3.82 2cqoA16 PRO 100 HD3 -0.04 0.19 -0.54 -0.04 3.65 3.22 2cqoA16 ASN 101 H -0.07 -0.14 -0.74 -0.55 8.53 7.04 2cqoA16 ASN 101 HA -0.08 0.27 0.82 -0.75 4.76 5.01 2cqoA16 ASN 101 HB2 -0.04 0.05 -0.05 -0.04 2.88 2.79 2cqoA16 ASN 101 HB3 -0.04 0.05 -0.05 -0.04 2.79 2.71 2cqoA16 ASN 101 HD21 -0.03 0.07 -0.02 -0.04 7.03 7.00 2cqoA16 ASN 101 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 2cqoA16 ASN 102 H -0.09 -0.02 -0.06 -0.55 8.53 7.81 2cqoA16 ASN 102 HA -0.09 -0.08 0.35 -0.75 4.76 4.20 2cqoA16 ASN 102 HB2 -0.31 0.23 0.18 -0.04 2.88 2.94 2cqoA16 ASN 102 HB3 -0.30 -0.04 0.14 -0.04 2.79 2.54 2cqoA16 ASN 102 HD21 -0.32 0.20 -0.62 -0.04 7.03 6.25 2cqoA16 ASN 102 HD22 -0.35 0.05 -0.28 -0.04 7.74 7.12 2cqoA16 VAL 103 H -0.03 -0.05 -0.01 -0.55 8.24 7.60 2cqoA16 VAL 103 HA -0.01 0.31 0.81 -0.75 4.13 4.49 2cqoA16 VAL 103 HB -0.01 -0.06 -0.02 -0.04 2.12 1.99 2cqoA16 VAL 103 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 2cqoA16 VAL 103 HG23 -0.03 -0.00 -0.24 -0.04 0.95 0.64 2cqoA16 ILE 104 H 0.00 -0.11 0.06 -0.55 8.25 7.65 2cqoA16 ILE 104 HA 0.01 0.21 0.46 -0.75 4.18 4.11 2cqoA16 ILE 104 HB 0.03 -0.12 0.10 -0.04 1.89 1.85 2cqoA16 ILE 104 HG12 -0.00 0.07 -0.01 -0.04 1.49 1.52 2cqoA16 ILE 104 HG13 -0.00 0.07 -0.03 -0.04 1.21 1.21 2cqoA16 ILE 104 HG23 0.01 0.03 -0.20 -0.04 0.93 0.73 2cqoA16 ILE 104 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.85 2cqoA16 ILE 105 H 0.07 -0.01 -0.10 -0.55 8.25 7.66 2cqoA16 ILE 105 HA 0.27 0.04 0.23 -0.75 4.18 3.96 2cqoA16 ILE 105 HB 0.15 0.01 0.02 -0.04 1.89 2.03 2cqoA16 ILE 105 HG12 0.15 0.02 -0.05 -0.04 1.49 1.56 2cqoA16 ILE 105 HG13 0.08 -0.12 -0.27 -0.04 1.21 0.86 2cqoA16 ILE 105 HG23 0.11 -0.02 -0.00 -0.04 0.93 0.98 2cqoA16 ILE 105 HD13 0.13 0.02 -0.30 -0.04 0.88 0.69 2cqoA16 GLU 106 H 0.06 -0.05 -1.19 -0.55 8.60 6.87 2cqoA16 GLU 106 HA 0.06 0.04 0.44 -0.75 4.29 4.07 2cqoA16 GLU 106 HB2 0.05 0.00 0.01 -0.04 2.09 2.11 2cqoA16 GLU 106 HB3 0.03 0.19 0.09 -0.04 1.99 2.26 2cqoA16 GLU 106 HG2 0.02 -0.03 0.02 -0.04 2.34 2.32 2cqoA16 GLU 106 HG3 0.03 -0.01 -0.20 -0.04 2.34 2.12 2cqoA16 SER 107 H 0.06 0.35 0.26 -0.55 8.46 8.59 2cqoA16 SER 107 HA 0.02 0.15 0.92 -0.75 4.49 4.83 2cqoA16 SER 107 HB2 0.02 -0.06 -0.01 -0.04 3.95 3.86 2cqoA16 SER 107 HB3 0.03 0.09 -0.10 -0.04 3.93 3.91 2cqoA16 GLY 108 H 0.02 0.17 0.05 -0.55 8.43 8.11 2cqoA16 GLY 108 HA2 0.02 0.23 0.92 -0.51 4.01 4.67 2cqoA16 GLY 108 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 2cqoA16 PRO 109 HA 0.01 0.01 0.46 -0.51 4.44 4.41 2cqoA16 PRO 109 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 2cqoA16 PRO 109 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 2cqoA16 PRO 109 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 2cqoA16 PRO 109 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 2cqoA16 PRO 109 HD2 0.02 0.14 0.23 -0.04 3.68 4.03 2cqoA16 PRO 109 HD3 0.03 0.12 -0.31 -0.04 3.65 3.45 2cqoA16 SER 110 H 0.01 0.12 0.23 -0.55 8.46 8.27 2cqoA16 SER 110 HA 0.01 0.16 0.88 -0.75 4.49 4.78 2cqoA16 SER 110 HB2 0.01 -0.09 0.13 -0.04 3.95 3.96 2cqoA16 SER 110 HB3 0.01 0.05 0.04 -0.04 3.93 3.98 2cqoA16 SER 111 H 0.00 0.07 0.13 -0.55 8.46 8.12 2cqoA16 SER 111 HA 0.00 0.06 0.30 -0.75 4.49 4.10 2cqoA16 SER 111 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 2cqoA16 SER 111 HB3 0.00 -0.07 0.13 -0.04 3.93 3.95 2cqoA16 GLY 112 H 0.00 0.11 0.07 -0.55 8.43 8.07 2cqoA16 GLY 112 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2cqoA16 GLY 112 HA3 0.00 0.29 0.75 -0.51 4.01 4.55