============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 19 0.840 3.667 5.882 0.583 -99.200 -91.000 PHE 36 1.000 3.038 -5.328 2.208 -99.200 -91.000 HIS 51 0.900 9.762 10.715 -4.071 -99.200 -91.000 TYR 57 0.840 7.756 6.466 -2.943 -99.200 -91.000 PHE 59 1.000 3.819 3.765 -5.182 -99.200 -91.000 PHE 62 1.000 -1.440 -7.670 -1.389 -99.200 -91.000 TYR 63 0.840 -2.371 -11.763 -8.916 -99.200 -91.000 HIS 65 0.900 -10.761 -3.277 -1.555 -99.200 -91.000 TRP 89 1.040 -6.786 1.415 1.754 -99.200 -91.000 TRP6 89 1.020 -6.957 -0.547 0.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cqiA4 GLY -6 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 2cqiA4 GLY -6 HA3 0.00 -0.07 0.23 -0.51 4.01 3.65 2cqiA4 SER -5 H 0.00 0.22 0.13 -0.55 8.46 8.27 2cqiA4 SER -5 HA 0.00 0.11 0.58 -0.75 4.49 4.42 2cqiA4 SER -5 HB2 0.00 0.14 -0.13 -0.04 3.95 3.91 2cqiA4 SER -5 HB3 0.00 -0.03 -0.07 -0.04 3.93 3.78 2cqiA4 SER -4 H -0.00 0.25 0.15 -0.55 8.46 8.31 2cqiA4 SER -4 HA -0.00 0.13 0.66 -0.75 4.49 4.52 2cqiA4 SER -4 HB2 -0.00 0.04 -0.28 -0.04 3.95 3.67 2cqiA4 SER -4 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.86 2cqiA4 GLY -3 H -0.00 0.24 -0.04 -0.55 8.43 8.08 2cqiA4 GLY -3 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2cqiA4 GLY -3 HA3 -0.00 0.18 0.89 -0.51 4.01 4.56 2cqiA4 SER -2 H -0.00 0.17 -0.07 -0.55 8.46 8.01 2cqiA4 SER -2 HA -0.00 -0.06 0.37 -0.75 4.49 4.04 2cqiA4 SER -2 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2cqiA4 SER -2 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 2cqiA4 SER -1 H -0.00 -0.00 0.28 -0.55 8.46 8.18 2cqiA4 SER -1 HA -0.00 0.20 0.80 -0.75 4.49 4.74 2cqiA4 SER -1 HB2 -0.01 -0.10 0.16 -0.04 3.95 3.96 2cqiA4 SER -1 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.82 2cqiA4 GLY 0 H -0.01 -0.04 0.10 -0.55 8.43 7.93 2cqiA4 GLY 0 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.81 2cqiA4 GLY 0 HA3 -0.00 0.12 0.35 -0.51 4.01 3.96 2cqiA4 MET 1 H -0.01 0.11 0.02 -0.55 8.47 8.04 2cqiA4 MET 1 HA -0.01 0.26 0.92 -0.75 4.52 4.94 2cqiA4 MET 1 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.19 2cqiA4 MET 1 HB3 -0.01 0.03 -0.02 -0.04 2.03 2.00 2cqiA4 MET 1 HG2 -0.01 0.08 -0.11 -0.04 2.63 2.55 2cqiA4 MET 1 HG3 -0.01 -0.09 -0.50 -0.04 2.56 1.92 2cqiA4 MET 1 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 2cqiA4 MET 2 H -0.00 0.26 -0.01 -0.55 8.47 8.17 2cqiA4 MET 2 HA -0.02 0.07 0.69 -0.75 4.52 4.51 2cqiA4 MET 2 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 2cqiA4 MET 2 HB3 0.00 -0.00 0.03 -0.04 2.03 2.02 2cqiA4 MET 2 HG2 0.00 0.02 0.16 -0.04 2.63 2.77 2cqiA4 MET 2 HG3 0.00 -0.00 0.08 -0.04 2.56 2.60 2cqiA4 MET 2 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 2cqiA4 GLU 3 H -0.02 0.26 0.25 -0.55 8.60 8.54 2cqiA4 GLU 3 HA -0.01 0.15 0.68 -0.75 4.29 4.37 2cqiA4 GLU 3 HB2 -0.02 0.03 -0.14 -0.04 2.09 1.92 2cqiA4 GLU 3 HB3 -0.01 0.03 -0.07 -0.04 1.99 1.90 2cqiA4 GLU 3 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2cqiA4 GLU 3 HG3 -0.01 0.15 -0.49 -0.04 2.34 1.95 2cqiA4 ASP 4 H -0.01 0.19 0.09 -0.55 8.40 8.12 2cqiA4 ASP 4 HA -0.01 -0.01 0.46 -0.75 4.63 4.31 2cqiA4 ASP 4 HB2 -0.00 0.06 0.09 -0.04 2.71 2.81 2cqiA4 ASP 4 HB3 0.00 0.00 0.12 -0.04 2.70 2.79 2cqiA4 ASP 5 H -0.04 0.21 0.40 -0.55 8.40 8.43 2cqiA4 ASP 5 HA -0.03 0.21 0.90 -0.75 4.63 4.96 2cqiA4 ASP 5 HB2 -0.03 0.00 -0.04 -0.04 2.71 2.60 2cqiA4 ASP 5 HB3 -0.05 -0.07 0.17 -0.04 2.70 2.70 2cqiA4 GLY 6 H -0.06 0.03 0.10 -0.55 8.43 7.94 2cqiA4 GLY 6 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 2cqiA4 GLY 6 HA3 -0.05 0.15 0.54 -0.51 4.01 4.14 2cqiA4 GLN 7 H -0.07 0.08 0.15 -0.55 8.47 8.08 2cqiA4 GLN 7 HA -0.26 0.23 0.78 -0.75 4.36 4.35 2cqiA4 GLN 7 HB2 -0.10 -0.06 0.12 -0.04 2.15 2.08 2cqiA4 GLN 7 HB3 -0.52 0.09 0.05 -0.04 2.02 1.59 2cqiA4 GLN 7 HG2 -0.38 0.10 0.03 -0.04 2.40 2.12 2cqiA4 GLN 7 HG3 -0.16 -0.13 0.06 -0.04 2.39 2.13 2cqiA4 GLN 7 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 2cqiA4 GLN 7 HE22 0.03 -0.03 0.02 -0.04 7.69 7.67 2cqiA4 PRO 8 HA 0.10 0.05 0.46 -0.51 4.44 4.54 2cqiA4 PRO 8 HB2 0.44 0.02 -0.02 -0.04 2.28 2.68 2cqiA4 PRO 8 HB3 0.03 0.09 0.06 -0.04 2.02 2.16 2cqiA4 PRO 8 HG2 -0.64 -0.01 0.11 -0.04 2.03 1.45 2cqiA4 PRO 8 HG3 -0.66 0.09 0.07 -0.04 2.03 1.49 2cqiA4 PRO 8 HD2 -0.62 0.02 0.25 -0.04 3.68 3.29 2cqiA4 PRO 8 HD3 -0.28 0.26 0.25 -0.04 3.65 3.84 2cqiA4 ARG 9 H 0.20 0.13 0.23 -0.55 8.46 8.48 2cqiA4 ARG 9 HA 0.37 0.17 0.81 -0.75 4.34 4.93 2cqiA4 ARG 9 HB2 0.13 0.01 0.03 -0.04 1.90 2.03 2cqiA4 ARG 9 HB3 0.16 0.09 0.15 -0.04 1.80 2.16 2cqiA4 ARG 9 HG2 0.23 -0.05 -0.51 -0.04 1.67 1.30 2cqiA4 ARG 9 HG3 0.19 0.00 -0.45 -0.04 1.67 1.37 2cqiA4 ARG 9 HD2 0.14 0.03 -0.19 -0.04 3.22 3.16 2cqiA4 ARG 9 HD3 0.09 -0.05 -0.06 -0.04 3.22 3.16 2cqiA4 THR 10 H 0.28 0.04 0.16 -0.55 8.28 8.20 2cqiA4 THR 10 HA 0.15 0.29 1.10 -0.75 4.39 5.17 2cqiA4 THR 10 HB 0.10 0.08 0.13 -0.04 4.32 4.58 2cqiA4 THR 10 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 2cqiA4 LEU 11 H 0.14 0.70 0.35 -0.55 8.37 9.02 2cqiA4 LEU 11 HA 0.11 0.08 1.10 -0.75 4.35 4.90 2cqiA4 LEU 11 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.61 2cqiA4 LEU 11 HB3 -0.10 0.06 -0.04 -0.04 1.64 1.51 2cqiA4 LEU 11 HG 0.15 0.06 -0.17 -0.04 1.64 1.64 2cqiA4 LEU 11 HD13 0.18 0.07 -0.11 -0.04 0.93 1.02 2cqiA4 LEU 11 HD23 -0.57 -0.00 -0.39 -0.04 0.89 -0.11 2cqiA4 TYR 12 H 0.26 0.71 0.32 -0.55 8.29 9.02 2cqiA4 TYR 12 HA 0.18 0.12 0.92 -0.75 4.56 5.03 2cqiA4 TYR 12 HB2 0.37 -0.03 -0.00 -0.04 3.06 3.36 2cqiA4 TYR 12 HB3 0.13 0.04 0.05 -0.04 2.98 3.16 2cqiA4 TYR 12 HD2 -0.08 -0.05 -0.11 -0.04 7.15 6.86 2cqiA4 TYR 12 HE2 -0.45 -0.02 -0.13 -0.04 6.85 6.21 2cqiA4 VAL 13 H -0.46 0.73 0.42 -0.55 8.24 8.38 2cqiA4 VAL 13 HA -0.23 0.39 1.13 -0.75 4.13 4.66 2cqiA4 VAL 13 HB -0.27 -0.14 0.15 -0.04 2.12 1.82 2cqiA4 VAL 13 HG13 -0.04 0.03 -0.15 -0.04 0.97 0.76 2cqiA4 VAL 13 HG23 -0.19 0.01 -0.22 -0.04 0.95 0.50 2cqiA4 GLY 14 H -0.24 0.82 0.37 -0.55 8.43 8.84 2cqiA4 GLY 14 HA2 -0.22 0.20 1.05 -0.51 4.01 4.53 2cqiA4 GLY 14 HA3 -0.09 -0.01 0.32 -0.51 4.01 3.73 2cqiA4 ASN 15 H -0.00 0.22 0.13 -0.55 8.53 8.33 2cqiA4 ASN 15 HA 0.01 0.01 0.29 -0.75 4.76 4.31 2cqiA4 ASN 15 HB2 0.02 -0.12 -0.14 -0.04 2.88 2.60 2cqiA4 ASN 15 HB3 -0.00 0.12 0.46 -0.04 2.79 3.33 2cqiA4 ASN 15 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 2cqiA4 ASN 15 HD22 0.02 -0.08 0.01 -0.04 7.74 7.65 2cqiA4 LEU 16 H -0.03 0.32 -0.06 -0.55 8.37 8.05 2cqiA4 LEU 16 HA -0.03 0.15 0.67 -0.75 4.35 4.39 2cqiA4 LEU 16 HB2 -0.06 0.01 -0.20 -0.04 1.64 1.35 2cqiA4 LEU 16 HB3 -0.05 -0.03 -0.13 -0.04 1.64 1.39 2cqiA4 LEU 16 HG -0.10 0.01 -0.40 -0.04 1.64 1.11 2cqiA4 LEU 16 HD13 -0.15 -0.04 -0.26 -0.04 0.93 0.44 2cqiA4 LEU 16 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 2cqiA4 SER 17 H -0.02 0.14 0.12 -0.55 8.46 8.16 2cqiA4 SER 17 HA -0.01 0.16 0.54 -0.75 4.49 4.43 2cqiA4 SER 17 HB2 -0.01 0.18 0.16 -0.04 3.95 4.24 2cqiA4 SER 17 HB3 -0.01 -0.20 0.11 -0.04 3.93 3.78 2cqiA4 ARG 18 H -0.01 0.20 0.20 -0.55 8.46 8.30 2cqiA4 ARG 18 HA -0.02 0.11 0.33 -0.75 4.34 4.01 2cqiA4 ARG 18 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.93 2cqiA4 ARG 18 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 2cqiA4 ARG 18 HG2 -0.01 0.03 0.10 -0.04 1.67 1.74 2cqiA4 ARG 18 HG3 -0.00 0.03 0.14 -0.04 1.67 1.80 2cqiA4 ARG 18 HD2 -0.00 -0.00 0.06 -0.04 3.22 3.23 2cqiA4 ARG 18 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 2cqiA4 ASP 19 H -0.01 -0.10 -0.76 -0.55 8.40 6.98 2cqiA4 ASP 19 HA -0.01 0.12 0.54 -0.75 4.63 4.53 2cqiA4 ASP 19 HB2 -0.01 -0.01 -0.04 -0.04 2.71 2.61 2cqiA4 ASP 19 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.68 2cqiA4 VAL 20 H -0.02 0.25 -0.11 -0.55 8.24 7.81 2cqiA4 VAL 20 HA -0.02 -0.09 0.36 -0.75 4.13 3.63 2cqiA4 VAL 20 HB -0.03 0.18 0.02 -0.04 2.12 2.24 2cqiA4 VAL 20 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.72 2cqiA4 VAL 20 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.91 2cqiA4 THR 21 H -0.02 0.02 0.21 -0.55 8.28 7.94 2cqiA4 THR 21 HA -0.05 0.32 0.85 -0.75 4.39 4.76 2cqiA4 THR 21 HB -0.03 -0.18 0.17 -0.04 4.32 4.24 2cqiA4 THR 21 HG23 -0.02 0.12 -0.06 -0.04 1.22 1.22 2cqiA4 GLU 22 H -0.05 0.25 0.15 -0.55 8.60 8.41 2cqiA4 GLU 22 HA -0.08 0.10 0.37 -0.75 4.29 3.93 2cqiA4 GLU 22 HB2 -0.07 0.01 0.13 -0.04 2.09 2.13 2cqiA4 GLU 22 HB3 -0.05 -0.01 0.16 -0.04 1.99 2.06 2cqiA4 GLU 22 HG2 -0.08 -0.06 0.01 -0.04 2.34 2.18 2cqiA4 GLU 22 HG3 -0.06 0.16 0.06 -0.04 2.34 2.47 2cqiA4 VAL 23 H -0.03 0.10 -0.09 -0.55 8.24 7.66 2cqiA4 VAL 23 HA -0.02 0.14 0.42 -0.75 4.13 3.91 2cqiA4 VAL 23 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 2cqiA4 VAL 23 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 2cqiA4 VAL 23 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 2cqiA4 LEU 24 H -0.02 0.02 -0.29 -0.55 8.37 7.53 2cqiA4 LEU 24 HA 0.01 0.11 0.38 -0.75 4.35 4.09 2cqiA4 LEU 24 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 2cqiA4 LEU 24 HB3 -0.01 0.01 0.14 -0.04 1.64 1.75 2cqiA4 LEU 24 HG 0.01 0.03 0.02 -0.04 1.64 1.66 2cqiA4 LEU 24 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 2cqiA4 LEU 24 HD23 0.02 0.00 -0.20 -0.04 0.89 0.67 2cqiA4 ILE 25 H -0.02 0.49 -0.14 -0.55 8.25 8.04 2cqiA4 ILE 25 HA 0.11 0.06 0.34 -0.75 4.18 3.94 2cqiA4 ILE 25 HB -0.10 0.06 0.07 -0.04 1.89 1.89 2cqiA4 ILE 25 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 2cqiA4 ILE 25 HG13 -0.10 -0.02 -0.14 -0.04 1.21 0.91 2cqiA4 ILE 25 HG23 -0.28 -0.00 -0.20 -0.04 0.93 0.40 2cqiA4 ILE 25 HD13 0.05 0.00 -0.09 -0.04 0.88 0.81 2cqiA4 LEU 26 H -0.03 0.47 -0.22 -0.55 8.37 8.04 2cqiA4 LEU 26 HA -0.03 0.01 0.34 -0.75 4.35 3.91 2cqiA4 LEU 26 HB2 -0.03 0.09 0.16 -0.04 1.64 1.82 2cqiA4 LEU 26 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 2cqiA4 LEU 26 HG -0.10 0.05 0.06 -0.04 1.64 1.61 2cqiA4 LEU 26 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 2cqiA4 LEU 26 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.63 2cqiA4 GLN 27 H 0.03 0.35 -0.48 -0.55 8.47 7.83 2cqiA4 GLN 27 HA 0.03 0.04 0.45 -0.75 4.36 4.12 2cqiA4 GLN 27 HB2 0.03 0.17 0.25 -0.04 2.15 2.55 2cqiA4 GLN 27 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.95 2cqiA4 GLN 27 HG2 0.01 0.17 0.04 -0.04 2.40 2.58 2cqiA4 GLN 27 HG3 0.01 -0.09 -0.03 -0.04 2.39 2.24 2cqiA4 GLN 27 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 2cqiA4 GLN 27 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 2cqiA4 LEU 28 H 0.09 0.49 -0.01 -0.55 8.37 8.40 2cqiA4 LEU 28 HA 0.02 0.05 0.42 -0.75 4.35 4.09 2cqiA4 LEU 28 HB2 0.15 0.05 0.10 -0.04 1.64 1.90 2cqiA4 LEU 28 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 2cqiA4 LEU 28 HG 0.06 0.25 0.07 -0.04 1.64 1.99 2cqiA4 LEU 28 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.84 2cqiA4 LEU 28 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2cqiA4 PHE 29 H 0.38 0.60 -0.09 -0.55 8.34 8.68 2cqiA4 PHE 29 HA 0.11 0.06 0.39 -0.75 4.62 4.42 2cqiA4 PHE 29 HB2 -0.00 0.08 0.03 -0.04 3.15 3.21 2cqiA4 PHE 29 HB3 0.16 -0.04 -0.13 -0.04 3.06 3.02 2cqiA4 PHE 29 HD2 0.25 0.08 -0.07 -0.04 7.28 7.50 2cqiA4 PHE 29 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.15 2cqiA4 PHE 29 HZ -0.03 0.01 -0.19 -0.04 7.32 7.08 2cqiA4 SER 30 H 0.16 0.38 -0.39 -0.55 8.46 8.06 2cqiA4 SER 30 HA 0.12 0.22 0.45 -0.75 4.49 4.53 2cqiA4 SER 30 HB2 0.04 -0.08 0.16 -0.04 3.95 4.03 2cqiA4 SER 30 HB3 0.06 0.10 0.27 -0.04 3.93 4.32 2cqiA4 GLN 31 H 0.06 0.36 -0.39 -0.55 8.47 7.96 2cqiA4 GLN 31 HA 0.03 -0.03 0.30 -0.75 4.36 3.90 2cqiA4 GLN 31 HB2 0.00 0.19 0.06 -0.04 2.15 2.36 2cqiA4 GLN 31 HB3 0.00 -0.08 0.04 -0.04 2.02 1.94 2cqiA4 GLN 31 HG2 0.02 -0.08 0.05 -0.04 2.40 2.35 2cqiA4 GLN 31 HG3 0.02 0.21 0.15 -0.04 2.39 2.73 2cqiA4 GLN 31 HE21 0.01 0.01 -0.05 -0.04 6.97 6.89 2cqiA4 GLN 31 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.58 2cqiA4 ILE 32 H 0.08 0.29 -0.58 -0.55 8.25 7.48 2cqiA4 ILE 32 HA 0.00 0.05 0.61 -0.75 4.18 4.09 2cqiA4 ILE 32 HB 0.06 0.11 0.11 -0.04 1.89 2.13 2cqiA4 ILE 32 HG12 -0.08 -0.03 -0.07 -0.04 1.49 1.27 2cqiA4 ILE 32 HG13 -0.05 0.05 -0.04 -0.04 1.21 1.12 2cqiA4 ILE 32 HG23 -0.10 -0.04 -0.21 -0.04 0.93 0.54 2cqiA4 ILE 32 HD13 -0.23 -0.02 -0.03 -0.04 0.88 0.56 2cqiA4 GLY 33 H 0.28 0.57 0.11 -0.55 8.43 8.85 2cqiA4 GLY 33 HA2 0.14 0.11 0.50 -0.51 4.01 4.25 2cqiA4 GLY 33 HA3 0.27 -0.13 0.26 -0.51 4.01 3.89 2cqiA4 PRO 34 HA 0.09 0.10 0.47 -0.51 4.44 4.59 2cqiA4 PRO 34 HB2 0.02 0.00 -0.02 -0.04 2.28 2.23 2cqiA4 PRO 34 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 2cqiA4 PRO 34 HG2 0.25 -0.19 0.20 -0.04 2.03 2.24 2cqiA4 PRO 34 HG3 -0.03 0.07 0.11 -0.04 2.03 2.14 2cqiA4 PRO 34 HD2 0.23 0.01 0.24 -0.04 3.68 4.12 2cqiA4 PRO 34 HD3 0.09 0.21 0.18 -0.04 3.65 4.09 2cqiA4 CYS 35 H -0.00 0.20 0.17 -0.55 8.50 8.31 2cqiA4 CYS 35 HA -0.58 0.16 0.86 -0.75 4.58 4.26 2cqiA4 CYS 35 HB2 -0.15 -0.02 0.12 -0.04 2.97 2.88 2cqiA4 CYS 35 HB3 -0.34 -0.04 -0.07 -0.04 2.97 2.49 2cqiA4 LYS 36 H -0.20 0.38 0.27 -0.55 8.42 8.32 2cqiA4 LYS 36 HA -0.33 0.01 0.31 -0.75 4.32 3.56 2cqiA4 LYS 36 HB2 -0.40 -0.02 -0.28 -0.04 1.87 1.13 2cqiA4 LYS 36 HB3 -0.20 -0.04 -0.07 -0.04 1.79 1.44 2cqiA4 LYS 36 HG2 -0.26 -0.00 -0.10 -0.04 1.46 1.06 2cqiA4 LYS 36 HG3 -0.28 -0.00 -0.07 -0.04 1.46 1.06 2cqiA4 LYS 36 HD2 -1.48 -0.01 -0.03 -0.04 1.69 0.13 2cqiA4 LYS 36 HD3 -1.09 0.00 -0.10 -0.04 1.68 0.46 2cqiA4 LYS 36 HE2 -0.22 -0.01 -0.02 -0.04 2.99 2.70 2cqiA4 LYS 36 HE3 -0.28 -0.02 -0.01 -0.04 2.99 2.64 2cqiA4 SER 37 H -0.16 0.27 0.02 -0.55 8.46 8.04 2cqiA4 SER 37 HA -0.08 0.11 0.44 -0.75 4.49 4.21 2cqiA4 SER 37 HB2 -0.08 -0.07 -0.21 -0.04 3.95 3.54 2cqiA4 SER 37 HB3 -0.06 -0.02 -0.09 -0.04 3.93 3.72 2cqiA4 CYS 38 H -0.07 0.22 0.15 -0.55 8.50 8.25 2cqiA4 CYS 38 HA -0.08 0.34 1.09 -0.75 4.58 5.18 2cqiA4 CYS 38 HB2 -0.18 0.00 -0.00 -0.04 2.97 2.75 2cqiA4 CYS 38 HB3 -0.10 -0.04 0.12 -0.04 2.97 2.91 2cqiA4 LYS 39 H 0.01 0.43 0.24 -0.55 8.42 8.54 2cqiA4 LYS 39 HA -0.04 0.17 1.01 -0.75 4.32 4.72 2cqiA4 LYS 39 HB2 0.02 0.03 -0.09 -0.04 1.87 1.79 2cqiA4 LYS 39 HB3 0.15 -0.04 0.15 -0.04 1.79 2.02 2cqiA4 LYS 39 HG2 0.01 -0.01 -0.25 -0.04 1.46 1.17 2cqiA4 LYS 39 HG3 -0.00 0.04 0.01 -0.04 1.46 1.46 2cqiA4 LYS 39 HD2 0.02 0.01 -0.05 -0.04 1.69 1.64 2cqiA4 LYS 39 HD3 0.09 -0.02 -0.05 -0.04 1.68 1.66 2cqiA4 LYS 39 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 2cqiA4 LYS 39 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2cqiA4 MET 40 H -0.09 0.19 0.13 -0.55 8.47 8.15 2cqiA4 MET 40 HA -0.27 0.08 0.88 -0.75 4.52 4.46 2cqiA4 MET 40 HB2 -0.13 -0.06 -0.04 -0.04 2.15 1.88 2cqiA4 MET 40 HB3 -0.11 -0.03 0.15 -0.04 2.03 2.00 2cqiA4 MET 40 HG2 -0.15 0.01 -0.38 -0.04 2.63 2.07 2cqiA4 MET 40 HG3 -0.19 0.05 -0.25 -0.04 2.56 2.14 2cqiA4 MET 40 HE3 -0.09 -0.01 -0.51 -0.04 2.10 1.45 2cqiA4 ILE 41 H -0.59 0.66 0.54 -0.55 8.25 8.32 2cqiA4 ILE 41 HA -0.19 0.11 0.99 -0.75 4.18 4.34 2cqiA4 ILE 41 HB -1.32 0.03 0.14 -0.04 1.89 0.70 2cqiA4 ILE 41 HG12 -0.13 -0.00 -0.30 -0.04 1.49 1.02 2cqiA4 ILE 41 HG13 -0.51 0.09 0.01 -0.04 1.21 0.75 2cqiA4 ILE 41 HG23 0.01 -0.07 0.02 -0.04 0.93 0.85 2cqiA4 ILE 41 HD13 0.24 -0.00 -0.05 -0.04 0.88 1.03 2cqiA4 THR 42 H -0.08 0.20 0.15 -0.55 8.28 8.01 2cqiA4 THR 42 HA -0.02 0.16 0.97 -0.75 4.39 4.74 2cqiA4 THR 42 HB -0.01 0.06 0.21 -0.04 4.32 4.55 2cqiA4 THR 42 HG23 -0.08 0.04 -0.25 -0.04 1.22 0.89 2cqiA4 GLU 43 H 0.10 0.09 -0.03 -0.55 8.60 8.22 2cqiA4 GLU 43 HA 0.07 0.21 0.62 -0.75 4.29 4.43 2cqiA4 GLU 43 HB2 0.19 0.01 0.05 -0.04 2.09 2.30 2cqiA4 GLU 43 HB3 0.07 0.05 0.17 -0.04 1.99 2.23 2cqiA4 GLU 43 HG2 0.05 -0.17 0.09 -0.04 2.34 2.27 2cqiA4 GLU 43 HG3 0.06 0.05 0.04 -0.04 2.34 2.45 2cqiA4 HIS 44 H 0.26 0.05 -0.62 -0.55 8.41 7.56 2cqiA4 HIS 44 HA 0.07 0.18 0.88 -0.75 4.63 5.00 2cqiA4 HIS 44 HB2 0.19 0.01 0.04 -0.04 3.26 3.47 2cqiA4 HIS 44 HB3 0.08 0.01 -0.06 -0.04 3.20 3.18 2cqiA4 HIS 44 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.88 2cqiA4 HIS 44 HE1 0.21 0.01 -0.08 -0.04 7.75 7.84 2cqiA4 THR 45 H 0.03 0.17 0.04 -0.55 8.28 7.98 2cqiA4 THR 45 HA 0.05 0.20 0.52 -0.75 4.39 4.40 2cqiA4 THR 45 HB 0.02 0.03 0.17 -0.04 4.32 4.50 2cqiA4 THR 45 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2cqiA4 SER 46 H 0.11 0.36 -0.73 -0.55 8.46 7.66 2cqiA4 SER 46 HA 0.05 0.17 0.70 -0.75 4.49 4.65 2cqiA4 SER 46 HB2 0.06 -0.10 0.15 -0.04 3.95 4.02 2cqiA4 SER 46 HB3 0.10 -0.03 -0.05 -0.04 3.93 3.91 2cqiA4 ASN 47 H 0.04 0.11 0.14 -0.55 8.53 8.27 2cqiA4 ASN 47 HA 0.02 0.07 0.36 -0.75 4.76 4.46 2cqiA4 ASN 47 HB2 0.02 0.03 0.07 -0.04 2.88 2.96 2cqiA4 ASN 47 HB3 0.02 -0.00 0.14 -0.04 2.79 2.91 2cqiA4 ASN 47 HD21 0.03 0.00 0.11 -0.04 7.03 7.13 2cqiA4 ASN 47 HD22 0.03 0.02 0.06 -0.04 7.74 7.80 2cqiA4 ASP 48 H 0.04 0.03 -0.36 -0.55 8.40 7.56 2cqiA4 ASP 48 HA 0.02 0.17 0.52 -0.75 4.63 4.59 2cqiA4 ASP 48 HB2 0.02 -0.19 -0.10 -0.04 2.71 2.40 2cqiA4 ASP 48 HB3 0.01 0.11 0.08 -0.04 2.70 2.86 2cqiA4 PRO 49 HA 0.08 0.05 0.54 -0.51 4.44 4.59 2cqiA4 PRO 49 HB2 -0.09 0.06 0.01 -0.04 2.28 2.22 2cqiA4 PRO 49 HB3 -0.02 -0.01 0.18 -0.04 2.02 2.13 2cqiA4 PRO 49 HG2 -0.04 0.00 -0.13 -0.04 2.03 1.82 2cqiA4 PRO 49 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.97 2cqiA4 PRO 49 HD2 -0.00 0.38 0.27 -0.04 3.68 4.28 2cqiA4 PRO 49 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2cqiA4 TYR 50 H -0.17 0.59 0.42 -0.55 8.29 8.58 2cqiA4 TYR 50 HA -0.29 0.19 0.94 -0.75 4.56 4.65 2cqiA4 TYR 50 HB2 -0.67 0.17 0.12 -0.04 3.06 2.65 2cqiA4 TYR 50 HB3 -0.17 -0.05 -0.08 -0.04 2.98 2.63 2cqiA4 TYR 50 HD2 -0.49 0.01 -0.06 -0.04 7.15 6.57 2cqiA4 TYR 50 HE2 -0.76 -0.05 -0.08 -0.04 6.85 5.92 2cqiA4 CYS 51 H -0.38 0.76 0.41 -0.55 8.50 8.74 2cqiA4 CYS 51 HA -0.51 0.11 1.13 -0.75 4.58 4.56 2cqiA4 CYS 51 HB2 -0.22 -0.06 -0.14 -0.04 2.97 2.51 2cqiA4 CYS 51 HB3 -0.24 -0.01 -0.22 -0.04 2.97 2.46 2cqiA4 PHE 52 H -0.13 0.60 0.30 -0.55 8.34 8.56 2cqiA4 PHE 52 HA -0.05 0.29 1.13 -0.75 4.62 5.23 2cqiA4 PHE 52 HB2 -0.05 -0.05 0.21 -0.04 3.15 3.23 2cqiA4 PHE 52 HB3 -0.01 0.01 0.03 -0.04 3.06 3.05 2cqiA4 PHE 52 HD2 0.07 0.06 -0.03 -0.04 7.28 7.34 2cqiA4 PHE 52 HE2 0.27 -0.01 -0.07 -0.04 7.38 7.53 2cqiA4 PHE 52 HZ 0.28 0.00 -0.07 -0.04 7.32 7.48 2cqiA4 VAL 53 H 0.10 0.67 0.36 -0.55 8.24 8.81 2cqiA4 VAL 53 HA -0.18 0.17 1.01 -0.75 4.13 4.38 2cqiA4 VAL 53 HB -0.27 0.00 0.07 -0.04 2.12 1.89 2cqiA4 VAL 53 HG13 -0.45 0.00 -0.21 -0.04 0.97 0.27 2cqiA4 VAL 53 HG23 -0.73 0.03 -0.30 -0.04 0.95 -0.09 2cqiA4 GLU 54 H -0.14 0.53 0.28 -0.55 8.60 8.73 2cqiA4 GLU 54 HA 0.08 0.36 1.24 -0.75 4.29 5.22 2cqiA4 GLU 54 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 2cqiA4 GLU 54 HB3 -0.09 -0.13 0.15 -0.04 1.99 1.88 2cqiA4 GLU 54 HG2 -0.01 0.17 -0.06 -0.04 2.34 2.40 2cqiA4 GLU 54 HG3 0.04 -0.04 -0.13 -0.04 2.34 2.17 2cqiA4 PHE 55 H 0.26 0.78 0.39 -0.55 8.34 9.22 2cqiA4 PHE 55 HA 0.09 0.16 1.09 -0.75 4.62 5.21 2cqiA4 PHE 55 HB2 0.11 0.03 0.10 -0.04 3.15 3.35 2cqiA4 PHE 55 HB3 0.13 -0.13 0.09 -0.04 3.06 3.11 2cqiA4 PHE 55 HD2 0.10 0.03 -0.21 -0.04 7.28 7.16 2cqiA4 PHE 55 HE2 0.20 0.04 -0.31 -0.04 7.38 7.27 2cqiA4 PHE 55 HZ 0.33 0.04 -0.17 -0.04 7.32 7.48 2cqiA4 TYR 56 H 0.49 0.37 0.23 -0.55 8.29 8.83 2cqiA4 TYR 56 HA 0.09 0.10 0.48 -0.75 4.56 4.48 2cqiA4 TYR 56 HB2 0.12 -0.01 0.19 -0.04 3.06 3.31 2cqiA4 TYR 56 HB3 0.08 0.00 0.01 -0.04 2.98 3.03 2cqiA4 TYR 56 HD2 0.04 0.06 -0.08 -0.04 7.15 7.14 2cqiA4 TYR 56 HE2 0.00 0.04 -0.20 -0.04 6.85 6.66 2cqiA4 GLU 57 H 0.31 0.07 0.05 -0.55 8.60 8.47 2cqiA4 GLU 57 HA 0.17 0.30 0.93 -0.75 4.29 4.93 2cqiA4 GLU 57 HB2 0.13 -0.11 0.06 -0.04 2.09 2.13 2cqiA4 GLU 57 HB3 0.12 -0.06 0.14 -0.04 1.99 2.16 2cqiA4 GLU 57 HG2 0.19 -0.07 -0.28 -0.04 2.34 2.13 2cqiA4 GLU 57 HG3 0.10 0.05 -0.00 -0.04 2.34 2.45 2cqiA4 HIS 58 H 0.21 0.19 0.14 -0.55 8.41 8.41 2cqiA4 HIS 58 HA 0.19 0.28 0.52 -0.75 4.63 4.87 2cqiA4 HIS 58 HB2 0.06 0.08 -0.00 -0.04 3.26 3.37 2cqiA4 HIS 58 HB3 0.05 -0.06 0.12 -0.04 3.20 3.27 2cqiA4 HIS 58 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.80 2cqiA4 HIS 58 HE1 -0.86 0.02 0.03 -0.04 7.75 6.89 2cqiA4 ARG 59 H 0.10 0.07 -0.05 -0.55 8.46 8.03 2cqiA4 ARG 59 HA -0.08 0.12 0.38 -0.75 4.34 4.01 2cqiA4 ARG 59 HB2 0.00 0.10 0.01 -0.04 1.90 1.97 2cqiA4 ARG 59 HB3 0.05 0.03 0.09 -0.04 1.80 1.93 2cqiA4 ARG 59 HG2 0.06 -0.14 0.05 -0.04 1.67 1.60 2cqiA4 ARG 59 HG3 0.02 0.06 -0.08 -0.04 1.67 1.63 2cqiA4 ARG 59 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 2cqiA4 ARG 59 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 2cqiA4 ASP 60 H -0.00 0.02 -0.37 -0.55 8.40 7.50 2cqiA4 ASP 60 HA -0.17 0.16 0.39 -0.75 4.63 4.24 2cqiA4 ASP 60 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 2cqiA4 ASP 60 HB3 -0.12 0.09 -0.03 -0.04 2.70 2.60 2cqiA4 ALA 61 H -0.13 0.30 -0.23 -0.55 8.40 7.79 2cqiA4 ALA 61 HA -0.72 0.05 0.27 -0.75 4.34 3.18 2cqiA4 ALA 61 HB3 0.20 0.04 0.00 -0.04 1.41 1.61 2cqiA4 ALA 62 H -0.06 0.53 -0.24 -0.55 8.40 8.07 2cqiA4 ALA 62 HA -0.04 0.03 0.41 -0.75 4.34 3.98 2cqiA4 ALA 62 HB3 0.14 0.02 0.06 -0.04 1.41 1.60 2cqiA4 ALA 63 H -0.16 0.43 -0.22 -0.55 8.40 7.91 2cqiA4 ALA 63 HA -0.08 0.03 0.43 -0.75 4.34 3.96 2cqiA4 ALA 63 HB3 -0.11 0.03 0.10 -0.04 1.41 1.38 2cqiA4 ALA 64 H -0.36 0.71 -0.12 -0.55 8.40 8.09 2cqiA4 ALA 64 HA -0.21 0.07 0.42 -0.75 4.34 3.87 2cqiA4 ALA 64 HB3 -0.24 0.03 -0.02 -0.04 1.41 1.13 2cqiA4 LEU 65 H -0.29 0.49 -0.32 -0.55 8.37 7.70 2cqiA4 LEU 65 HA -0.11 -0.01 0.27 -0.75 4.35 3.74 2cqiA4 LEU 65 HB2 -0.65 -0.03 -0.02 -0.04 1.64 0.89 2cqiA4 LEU 65 HB3 -0.52 0.08 0.19 -0.04 1.64 1.35 2cqiA4 LEU 65 HG -0.29 0.07 -0.46 -0.04 1.64 0.91 2cqiA4 LEU 65 HD13 -0.38 -0.01 -0.41 -0.04 0.93 0.09 2cqiA4 LEU 65 HD23 -1.35 -0.03 -0.08 -0.04 0.89 -0.61 2cqiA4 ALA 66 H -0.15 0.52 -0.17 -0.55 8.40 8.05 2cqiA4 ALA 66 HA -0.06 0.06 0.48 -0.75 4.34 4.06 2cqiA4 ALA 66 HB3 -0.03 0.05 0.08 -0.04 1.41 1.46 2cqiA4 ALA 67 H -0.13 0.38 -0.26 -0.55 8.40 7.85 2cqiA4 ALA 67 HA -0.09 0.04 0.41 -0.75 4.34 3.94 2cqiA4 ALA 67 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 2cqiA4 MET 68 H -0.20 0.34 -0.50 -0.55 8.47 7.57 2cqiA4 MET 68 HA -0.20 0.08 0.71 -0.75 4.52 4.36 2cqiA4 MET 68 HB2 -0.27 0.08 -0.01 -0.04 2.15 1.90 2cqiA4 MET 68 HB3 -0.25 -0.14 -0.04 -0.04 2.03 1.57 2cqiA4 MET 68 HG2 -0.70 0.13 -0.09 -0.04 2.63 1.94 2cqiA4 MET 68 HG3 -2.92 -0.13 -0.14 -0.04 2.56 -0.67 2cqiA4 MET 68 HE3 -0.12 -0.03 -0.06 -0.04 2.10 1.85 2cqiA4 ASN 69 H -0.10 0.25 -0.23 -0.55 8.53 7.91 2cqiA4 ASN 69 HA -0.02 -0.26 0.58 -0.75 4.76 4.31 2cqiA4 ASN 69 HB2 -0.06 0.11 0.19 -0.04 2.88 3.08 2cqiA4 ASN 69 HB3 -0.04 0.10 0.30 -0.04 2.79 3.11 2cqiA4 ASN 69 HD21 -0.01 0.07 -0.21 -0.04 7.03 6.84 2cqiA4 ASN 69 HD22 0.01 -0.09 -0.10 -0.04 7.74 7.52 2cqiA4 GLY 70 H -0.00 0.01 0.58 -0.55 8.43 8.47 2cqiA4 GLY 70 HA2 0.00 0.03 0.26 -0.51 4.01 3.80 2cqiA4 GLY 70 HA3 -0.00 -0.05 0.47 -0.51 4.01 3.91 2cqiA4 ARG 71 H -0.02 0.51 0.02 -0.55 8.46 8.42 2cqiA4 ARG 71 HA -0.03 0.10 0.49 -0.75 4.34 4.15 2cqiA4 ARG 71 HB2 -0.08 0.11 0.03 -0.04 1.90 1.91 2cqiA4 ARG 71 HB3 -0.05 -0.11 -0.01 -0.04 1.80 1.60 2cqiA4 ARG 71 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.54 2cqiA4 ARG 71 HG3 -0.06 0.04 0.09 -0.04 1.67 1.70 2cqiA4 ARG 71 HD2 -0.15 0.11 0.04 -0.04 3.22 3.18 2cqiA4 ARG 71 HD3 -0.09 -0.12 -0.05 -0.04 3.22 2.92 2cqiA4 LYS 72 H -0.02 0.17 0.13 -0.55 8.42 8.14 2cqiA4 LYS 72 HA -0.01 0.13 0.61 -0.75 4.32 4.29 2cqiA4 LYS 72 HB2 -0.01 0.02 0.15 -0.04 1.87 1.98 2cqiA4 LYS 72 HB3 -0.01 -0.09 -0.09 -0.04 1.79 1.56 2cqiA4 LYS 72 HG2 -0.01 0.09 -0.16 -0.04 1.46 1.34 2cqiA4 LYS 72 HG3 -0.01 0.01 -0.04 -0.04 1.46 1.38 2cqiA4 LYS 72 HD2 -0.00 0.03 -0.11 -0.04 1.69 1.56 2cqiA4 LYS 72 HD3 -0.01 -0.09 -0.18 -0.04 1.68 1.37 2cqiA4 LYS 72 HE2 -0.00 -0.10 -0.73 -0.04 2.99 2.11 2cqiA4 LYS 72 HE3 -0.00 0.07 -0.30 -0.04 2.99 2.71 2cqiA4 ILE 73 H -0.01 0.74 0.11 -0.55 8.25 8.54 2cqiA4 ILE 73 HA -0.00 0.10 0.89 -0.75 4.18 4.41 2cqiA4 ILE 73 HB 0.00 0.08 0.11 -0.04 1.89 2.05 2cqiA4 ILE 73 HG12 -0.00 0.03 -0.15 -0.04 1.49 1.33 2cqiA4 ILE 73 HG13 -0.01 -0.07 -0.81 -0.04 1.21 0.29 2cqiA4 ILE 73 HG23 0.01 -0.04 -0.07 -0.04 0.93 0.79 2cqiA4 ILE 73 HD13 0.04 0.00 -0.10 -0.04 0.88 0.78 2cqiA4 LEU 74 H -0.00 0.21 0.11 -0.55 8.37 8.14 2cqiA4 LEU 74 HA -0.00 0.06 0.33 -0.75 4.35 3.98 2cqiA4 LEU 74 HB2 -0.00 0.22 0.09 -0.04 1.64 1.90 2cqiA4 LEU 74 HB3 -0.00 0.00 0.22 -0.04 1.64 1.81 2cqiA4 LEU 74 HG -0.00 -0.04 -0.20 -0.04 1.64 1.35 2cqiA4 LEU 74 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.74 2cqiA4 LEU 74 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2cqiA4 GLY 75 H -0.00 0.08 -0.27 -0.55 8.43 7.69 2cqiA4 GLY 75 HA2 -0.00 0.01 0.22 -0.51 4.01 3.73 2cqiA4 GLY 75 HA3 -0.00 0.10 0.39 -0.51 4.01 4.00 2cqiA4 LYS 76 H -0.00 0.28 -1.02 -0.55 8.42 7.13 2cqiA4 LYS 76 HA -0.00 0.13 0.93 -0.75 4.32 4.62 2cqiA4 LYS 76 HB2 -0.00 -0.01 -0.04 -0.04 1.87 1.77 2cqiA4 LYS 76 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 2cqiA4 LYS 76 HG2 -0.00 0.22 -0.17 -0.04 1.46 1.47 2cqiA4 LYS 76 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2cqiA4 LYS 76 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.53 2cqiA4 LYS 76 HD3 -0.00 -0.03 -0.35 -0.04 1.68 1.26 2cqiA4 LYS 76 HE2 0.00 0.03 -0.12 -0.04 2.99 2.86 2cqiA4 LYS 76 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2cqiA4 GLU 77 H -0.00 0.13 0.10 -0.55 8.60 8.28 2cqiA4 GLU 77 HA -0.00 0.21 0.65 -0.75 4.29 4.40 2cqiA4 GLU 77 HB2 -0.00 -0.08 0.05 -0.04 2.09 2.02 2cqiA4 GLU 77 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 2cqiA4 GLU 77 HG2 -0.00 0.14 -0.47 -0.04 2.34 1.97 2cqiA4 GLU 77 HG3 -0.01 -0.09 -0.25 -0.04 2.34 1.95 2cqiA4 VAL 78 H -0.00 0.64 0.36 -0.55 8.24 8.69 2cqiA4 VAL 78 HA -0.01 0.30 0.90 -0.75 4.13 4.57 2cqiA4 VAL 78 HB -0.01 0.02 -0.04 -0.04 2.12 2.05 2cqiA4 VAL 78 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 2cqiA4 VAL 78 HG23 0.04 -0.03 -0.09 -0.04 0.95 0.83 2cqiA4 LYS 79 H -0.01 0.59 0.28 -0.55 8.42 8.73 2cqiA4 LYS 79 HA 0.02 0.00 0.98 -0.75 4.32 4.56 2cqiA4 LYS 79 HB2 0.06 0.01 0.02 -0.04 1.87 1.92 2cqiA4 LYS 79 HB3 0.03 0.05 0.01 -0.04 1.79 1.85 2cqiA4 LYS 79 HG2 0.03 0.07 -0.07 -0.04 1.46 1.46 2cqiA4 LYS 79 HG3 0.12 -0.07 -0.03 -0.04 1.46 1.43 2cqiA4 LYS 79 HD2 0.07 0.05 -0.05 -0.04 1.69 1.71 2cqiA4 LYS 79 HD3 0.13 -0.07 -0.06 -0.04 1.68 1.63 2cqiA4 LYS 79 HE2 0.11 -0.01 -0.07 -0.04 2.99 2.98 2cqiA4 LYS 79 HE3 0.30 -0.02 -0.13 -0.04 2.99 3.10 2cqiA4 VAL 80 H 0.02 0.13 0.27 -0.55 8.24 8.11 2cqiA4 VAL 80 HA 0.04 0.41 1.09 -0.75 4.13 4.92 2cqiA4 VAL 80 HB -0.01 0.12 -0.02 -0.04 2.12 2.17 2cqiA4 VAL 80 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 2cqiA4 VAL 80 HG23 0.13 -0.03 -0.60 -0.04 0.95 0.41 2cqiA4 ASN 81 H 0.14 0.57 0.30 -0.55 8.53 8.99 2cqiA4 ASN 81 HA -0.05 0.18 0.79 -0.75 4.76 4.93 2cqiA4 ASN 81 HB2 0.17 -0.01 -0.06 -0.04 2.88 2.94 2cqiA4 ASN 81 HB3 0.13 0.06 0.03 -0.04 2.79 2.97 2cqiA4 ASN 81 HD21 0.09 -0.19 -0.69 -0.04 7.03 6.20 2cqiA4 ASN 81 HD22 0.06 -0.00 -0.10 -0.04 7.74 7.66 2cqiA4 TRP 82 H 0.21 0.16 0.14 -0.55 7.97 7.93 2cqiA4 TRP 82 HA 0.12 0.09 0.56 -0.75 4.62 4.64 2cqiA4 TRP 82 HB2 0.06 0.01 0.15 -0.04 3.23 3.42 2cqiA4 TRP 82 HB3 0.08 0.04 -0.04 -0.04 3.23 3.26 2cqiA4 TRP 82 HD1 0.05 0.01 0.05 -0.04 7.22 7.29 2cqiA4 TRP 82 HE1 0.04 0.02 -0.01 -0.04 10.20 10.21 2cqiA4 TRP 82 HE3 0.11 0.04 -0.08 -0.04 7.59 7.62 2cqiA4 TRP 82 HZ2 -0.06 -0.03 -0.01 -0.04 7.44 7.30 2cqiA4 TRP 82 HZ3 0.14 0.08 -0.30 -0.04 7.13 7.01 2cqiA4 TRP 82 HH2 -0.28 0.00 -0.09 -0.04 7.19 6.78 2cqiA4 ALA 83 H 0.32 0.48 0.34 -0.55 8.40 9.00 2cqiA4 ALA 83 HA 0.19 0.10 0.58 -0.75 4.34 4.46 2cqiA4 ALA 83 HB3 0.22 0.00 -0.07 -0.04 1.41 1.53 2cqiA4 THR 84 H 0.14 0.53 0.17 -0.55 8.28 8.57 2cqiA4 THR 84 HA 0.05 0.02 0.40 -0.75 4.39 4.11 2cqiA4 THR 84 HB 0.10 0.11 -0.16 -0.04 4.32 4.33 2cqiA4 THR 84 HG23 0.07 -0.01 -0.30 -0.04 1.22 0.94 2cqiA4 THR 85 H 0.02 0.11 0.14 -0.55 8.28 8.00 2cqiA4 THR 85 HA 0.02 0.17 0.72 -0.75 4.39 4.54 2cqiA4 THR 85 HB 0.00 -0.07 0.10 -0.04 4.32 4.31 2cqiA4 THR 85 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2cqiA4 PRO 86 HA -0.01 0.10 0.40 -0.51 4.44 4.42 2cqiA4 PRO 86 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 2cqiA4 PRO 86 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 2cqiA4 PRO 86 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.06 2cqiA4 PRO 86 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2cqiA4 PRO 86 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 2cqiA4 PRO 86 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 2cqiA4 SER 87 H -0.01 -0.01 -0.19 -0.55 8.46 7.71 2cqiA4 SER 87 HA -0.01 -0.01 0.33 -0.75 4.49 4.04 2cqiA4 SER 87 HB2 -0.01 0.03 0.02 -0.04 3.95 3.94 2cqiA4 SER 87 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2cqiA4 SER 88 H -0.02 0.17 0.22 -0.55 8.46 8.29 2cqiA4 SER 88 HA -0.03 0.12 0.65 -0.75 4.49 4.48 2cqiA4 SER 88 HB2 -0.04 0.25 -0.16 -0.04 3.95 3.96 2cqiA4 SER 88 HB3 -0.03 -0.06 -0.06 -0.04 3.93 3.74 2cqiA4 GLN 89 H -0.03 0.17 0.11 -0.55 8.47 8.18 2cqiA4 GLN 89 HA -0.02 0.12 0.71 -0.75 4.36 4.42 2cqiA4 GLN 89 HB2 -0.02 0.01 0.09 -0.04 2.15 2.19 2cqiA4 GLN 89 HB3 -0.02 -0.00 0.20 -0.04 2.02 2.15 2cqiA4 GLN 89 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 2cqiA4 GLN 89 HG3 -0.01 -0.01 -0.17 -0.04 2.39 2.15 2cqiA4 GLN 89 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2cqiA4 GLN 89 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2cqiA4 LYS 90 H -0.01 0.36 0.21 -0.55 8.42 8.42 2cqiA4 LYS 90 HA -0.02 0.08 0.71 -0.75 4.32 4.34 2cqiA4 LYS 90 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.82 2cqiA4 LYS 90 HB3 -0.02 0.06 -0.23 -0.04 1.79 1.56 2cqiA4 LYS 90 HG2 -0.01 0.01 -0.11 -0.04 1.46 1.30 2cqiA4 LYS 90 HG3 -0.01 0.05 0.00 -0.04 1.46 1.46 2cqiA4 LYS 90 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.57 2cqiA4 LYS 90 HD3 -0.01 0.05 -0.56 -0.04 1.68 1.12 2cqiA4 LYS 90 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 2cqiA4 LYS 90 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2cqiA4 SER 91 H -0.01 0.13 0.13 -0.55 8.46 8.16 2cqiA4 SER 91 HA -0.01 0.04 0.32 -0.75 4.49 4.09 2cqiA4 SER 91 HB2 -0.01 0.18 -0.05 -0.04 3.95 4.02 2cqiA4 SER 91 HB3 -0.01 0.02 0.22 -0.04 3.93 4.13 2cqiA4 GLY 92 H -0.01 -0.03 -0.22 -0.55 8.43 7.62 2cqiA4 GLY 92 HA2 -0.01 0.19 0.77 -0.51 4.01 4.46 2cqiA4 GLY 92 HA3 -0.01 -0.04 0.26 -0.51 4.01 3.71 2cqiA4 PRO 93 HA -0.01 0.10 0.41 -0.51 4.44 4.43 2cqiA4 PRO 93 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.21 2cqiA4 PRO 93 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2cqiA4 PRO 93 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 2cqiA4 PRO 93 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 2cqiA4 PRO 93 HD2 -0.01 -0.06 0.15 -0.04 3.68 3.71 2cqiA4 PRO 93 HD3 -0.01 0.14 0.12 -0.04 3.65 3.86 2cqiA4 SER 94 H -0.01 0.16 0.06 -0.55 8.46 8.13 2cqiA4 SER 94 HA -0.01 -0.00 0.47 -0.75 4.49 4.20 2cqiA4 SER 94 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 2cqiA4 SER 94 HB3 -0.01 0.21 -0.29 -0.04 3.93 3.80 2cqiA4 SER 95 H -0.00 0.13 0.11 -0.55 8.46 8.15 2cqiA4 SER 95 HA -0.00 0.16 0.71 -0.75 4.49 4.60 2cqiA4 SER 95 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2cqiA4 SER 95 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 2cqiA4 GLY 96 H -0.00 0.14 0.07 -0.55 8.43 8.09 2cqiA4 GLY 96 HA2 -0.00 0.12 0.15 -0.51 4.01 3.76 2cqiA4 GLY 96 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74