============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 13 0.840 21.698 22.136 28.746 -99.200 -91.000 PHE 14 1.000 22.880 19.368 24.793 -99.200 -91.000 PHE 31 1.000 39.029 39.286 30.369 -99.200 -91.000 PHE 55 1.000 20.220 13.807 26.477 -99.200 -91.000 TRP 75 1.040 19.022 6.621 26.605 -99.200 -91.000 TRP6 75 1.020 19.125 7.936 24.643 -99.200 -91.000 PHE 81 1.000 24.765 11.924 27.699 -99.200 -91.000 HIS 89 0.900 26.904 20.401 34.411 -99.200 -91.000 PHE 107 1.000 36.420 34.341 29.515 -99.200 -91.000 HIS 122 0.900 28.799 18.468 20.784 -99.200 -91.000 TYR 125 0.840 28.332 9.164 24.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cpqA1 ALA 1 HA -0.00 -0.03 0.11 -0.75 4.34 3.66 1cpqA1 ALA 1 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.33 1cpqA1 ASP 2 H -0.01 0.13 0.01 -0.55 8.40 7.99 1cpqA1 ASP 2 HA -0.01 0.11 0.58 -0.75 4.63 4.56 1cpqA1 ASP 2 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 1cpqA1 ASP 2 HB3 -0.01 -0.05 0.23 -0.04 2.70 2.84 1cpqA1 THR 3 H -0.02 0.55 0.15 -0.55 8.28 8.41 1cpqA1 THR 3 HA -0.02 0.07 0.22 -0.75 4.39 3.90 1cpqA1 THR 3 HB -0.04 0.17 0.11 -0.04 4.32 4.52 1cpqA1 THR 3 HG23 -0.02 -0.02 0.07 -0.04 1.22 1.21 1cpqA1 LYS 4 H -0.01 0.10 -0.22 -0.55 8.42 7.73 1cpqA1 LYS 4 HA -0.01 0.07 0.33 -0.75 4.32 3.96 1cpqA1 LYS 4 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1cpqA1 LYS 4 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.75 1cpqA1 LYS 4 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 1cpqA1 LYS 4 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1cpqA1 LYS 4 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 1cpqA1 LYS 4 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1cpqA1 LYS 4 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1cpqA1 LYS 4 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1cpqA1 GLU 5 H -0.01 0.34 -0.06 -0.55 8.60 8.33 1cpqA1 GLU 5 HA -0.00 0.07 0.52 -0.75 4.29 4.12 1cpqA1 GLU 5 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 1cpqA1 GLU 5 HB3 -0.01 0.07 0.10 -0.04 1.99 2.12 1cpqA1 GLU 5 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 1cpqA1 GLU 5 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.14 1cpqA1 VAL 6 H -0.01 0.29 -0.15 -0.55 8.24 7.82 1cpqA1 VAL 6 HA -0.03 0.02 0.48 -0.75 4.13 3.84 1cpqA1 VAL 6 HB -0.06 0.18 0.11 -0.04 2.12 2.31 1cpqA1 VAL 6 HG13 -0.01 -0.00 0.00 -0.04 0.97 0.92 1cpqA1 VAL 6 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 1cpqA1 LEU 7 H -0.02 0.49 -0.14 -0.55 8.37 8.16 1cpqA1 LEU 7 HA -0.02 0.04 0.40 -0.75 4.35 4.01 1cpqA1 LEU 7 HB2 -0.00 0.11 0.14 -0.04 1.64 1.84 1cpqA1 LEU 7 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 1cpqA1 LEU 7 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 1cpqA1 LEU 7 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.90 1cpqA1 LEU 7 HD23 0.00 0.01 -0.08 -0.04 0.89 0.79 1cpqA1 GLU 8 H 0.00 0.42 -0.13 -0.55 8.60 8.35 1cpqA1 GLU 8 HA 0.02 0.03 0.43 -0.75 4.29 4.01 1cpqA1 GLU 8 HB2 0.01 0.10 0.21 -0.04 2.09 2.36 1cpqA1 GLU 8 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 1cpqA1 GLU 8 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1cpqA1 GLU 8 HG3 0.01 0.19 0.14 -0.04 2.34 2.64 1cpqA1 ALA 9 H -0.00 0.63 -0.09 -0.55 8.40 8.39 1cpqA1 ALA 9 HA 0.01 -0.01 0.42 -0.75 4.34 4.02 1cpqA1 ALA 9 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1cpqA1 ARG 10 H -0.02 0.73 -0.01 -0.55 8.46 8.60 1cpqA1 ARG 10 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1cpqA1 ARG 10 HB2 0.08 -0.08 0.08 -0.04 1.90 1.94 1cpqA1 ARG 10 HB3 -0.17 0.05 0.12 -0.04 1.80 1.76 1cpqA1 ARG 10 HG2 -0.05 0.18 0.21 -0.04 1.67 1.97 1cpqA1 ARG 10 HG3 0.08 -0.10 -0.04 -0.04 1.67 1.56 1cpqA1 ARG 10 HD2 -1.09 -0.09 -0.04 -0.04 3.22 1.96 1cpqA1 ARG 10 HD3 -0.39 0.27 0.01 -0.04 3.22 3.06 1cpqA1 GLU 11 H 0.08 0.53 -0.18 -0.55 8.60 8.48 1cpqA1 GLU 11 HA 0.25 -0.00 0.50 -0.75 4.29 4.28 1cpqA1 GLU 11 HB2 0.07 0.19 0.23 -0.04 2.09 2.54 1cpqA1 GLU 11 HB3 0.09 -0.06 0.09 -0.04 1.99 2.06 1cpqA1 GLU 11 HG2 0.11 -0.10 0.06 -0.04 2.34 2.37 1cpqA1 GLU 11 HG3 0.13 -0.06 0.07 -0.04 2.34 2.44 1cpqA1 ALA 12 H 0.07 0.53 -0.20 -0.55 8.40 8.25 1cpqA1 ALA 12 HA 0.05 -0.01 0.35 -0.75 4.34 3.99 1cpqA1 ALA 12 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 1cpqA1 TYR 13 H 0.12 0.49 -0.18 -0.55 8.29 8.17 1cpqA1 TYR 13 HA -0.07 0.02 0.47 -0.75 4.56 4.23 1cpqA1 TYR 13 HB2 -0.12 0.02 0.10 -0.04 3.06 3.02 1cpqA1 TYR 13 HB3 -0.26 0.10 0.21 -0.04 2.98 3.00 1cpqA1 TYR 13 HD2 -0.75 0.02 -0.00 -0.04 7.15 6.38 1cpqA1 TYR 13 HE2 -0.28 0.11 -0.05 -0.04 6.85 6.58 1cpqA1 PHE 14 H 0.05 0.61 -0.08 -0.55 8.34 8.36 1cpqA1 PHE 14 HA -0.21 0.03 0.49 -0.75 4.62 4.17 1cpqA1 PHE 14 HB2 0.10 0.11 0.15 -0.04 3.15 3.47 1cpqA1 PHE 14 HB3 0.07 -0.05 0.03 -0.04 3.06 3.07 1cpqA1 PHE 14 HD2 0.13 0.01 -0.01 -0.04 7.28 7.37 1cpqA1 PHE 14 HE2 0.41 -0.01 -0.04 -0.04 7.38 7.71 1cpqA1 PHE 14 HZ 0.41 -0.01 -0.04 -0.04 7.32 7.63 1cpqA1 LYS 15 H 0.11 0.57 -0.20 -0.55 8.42 8.35 1cpqA1 LYS 15 HA 0.06 0.01 0.48 -0.75 4.32 4.12 1cpqA1 LYS 15 HB2 0.05 0.15 0.22 -0.04 1.87 2.25 1cpqA1 LYS 15 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 1cpqA1 LYS 15 HG2 0.05 -0.07 0.06 -0.04 1.46 1.45 1cpqA1 LYS 15 HG3 0.08 0.14 0.07 -0.04 1.46 1.70 1cpqA1 LYS 15 HD2 0.04 0.01 -0.05 -0.04 1.69 1.65 1cpqA1 LYS 15 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 1cpqA1 LYS 15 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1cpqA1 LYS 15 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.95 1cpqA1 SER 16 H -0.02 0.61 -0.12 -0.55 8.46 8.39 1cpqA1 SER 16 HA -0.01 -0.00 0.44 -0.75 4.49 4.16 1cpqA1 SER 16 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.89 1cpqA1 SER 16 HB3 -0.00 0.01 0.13 -0.04 3.93 4.02 1cpqA1 LEU 17 H -0.15 0.45 -0.28 -0.55 8.37 7.85 1cpqA1 LEU 17 HA -0.10 0.01 0.43 -0.75 4.35 3.93 1cpqA1 LEU 17 HB2 -0.14 0.11 0.20 -0.04 1.64 1.78 1cpqA1 LEU 17 HB3 -0.05 -0.05 -0.05 -0.04 1.64 1.45 1cpqA1 LEU 17 HG -0.75 0.11 -0.01 -0.04 1.64 0.95 1cpqA1 LEU 17 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1cpqA1 LEU 17 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.67 1cpqA1 GLY 18 H 0.01 0.61 -0.17 -0.55 8.43 8.34 1cpqA1 GLY 18 HA2 0.03 -0.00 0.45 -0.51 4.01 3.98 1cpqA1 GLY 18 HA3 0.03 0.09 0.35 -0.51 4.01 3.98 1cpqA1 GLY 19 H 0.01 0.59 -0.15 -0.55 8.43 8.33 1cpqA1 GLY 19 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1cpqA1 GLY 19 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 1cpqA1 SER 20 H -0.01 0.55 -0.24 -0.55 8.46 8.21 1cpqA1 SER 20 HA 0.01 -0.01 0.47 -0.75 4.49 4.21 1cpqA1 SER 20 HB2 -0.01 0.04 0.12 -0.04 3.95 4.06 1cpqA1 SER 20 HB3 -0.02 0.14 0.22 -0.04 3.93 4.22 1cpqA1 MET 21 H -0.00 0.67 -0.12 -0.55 8.47 8.47 1cpqA1 MET 21 HA 0.00 -0.02 0.34 -0.75 4.52 4.08 1cpqA1 MET 21 HB2 -0.01 0.08 0.13 -0.04 2.15 2.31 1cpqA1 MET 21 HB3 0.01 0.11 0.16 -0.04 2.03 2.27 1cpqA1 MET 21 HG2 -0.01 -0.01 -0.01 -0.04 2.63 2.56 1cpqA1 MET 21 HG3 -0.00 -0.03 -0.09 -0.04 2.56 2.39 1cpqA1 MET 21 HE3 -0.04 0.02 0.01 -0.04 2.10 2.05 1cpqA1 LYS 22 H 0.01 0.60 -0.18 -0.55 8.42 8.30 1cpqA1 LYS 22 HA 0.02 0.00 0.41 -0.75 4.32 3.99 1cpqA1 LYS 22 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 1cpqA1 LYS 22 HB3 0.02 0.14 0.19 -0.04 1.79 2.09 1cpqA1 LYS 22 HG2 0.02 -0.01 -0.16 -0.04 1.46 1.27 1cpqA1 LYS 22 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 1cpqA1 LYS 22 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1cpqA1 LYS 22 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1cpqA1 LYS 22 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1cpqA1 LYS 22 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1cpqA1 ALA 23 H 0.02 0.58 -0.14 -0.55 8.40 8.31 1cpqA1 ALA 23 HA 0.03 0.01 0.36 -0.75 4.34 3.98 1cpqA1 ALA 23 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1cpqA1 MET 24 H 0.06 0.66 -0.07 -0.55 8.47 8.57 1cpqA1 MET 24 HA 0.19 -0.02 0.47 -0.75 4.52 4.40 1cpqA1 MET 24 HB2 0.07 0.12 0.09 -0.04 2.15 2.39 1cpqA1 MET 24 HB3 0.21 -0.07 0.02 -0.04 2.03 2.16 1cpqA1 MET 24 HG2 0.20 -0.09 -0.00 -0.04 2.63 2.70 1cpqA1 MET 24 HG3 0.09 0.22 0.07 -0.04 2.56 2.90 1cpqA1 MET 24 HE3 0.00 0.02 -0.13 -0.04 2.10 1.94 1cpqA1 THR 25 H 0.06 0.51 -0.32 -0.55 8.28 7.97 1cpqA1 THR 25 HA 0.06 0.01 0.43 -0.75 4.39 4.13 1cpqA1 THR 25 HB 0.03 0.15 0.14 -0.04 4.32 4.60 1cpqA1 THR 25 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.12 1cpqA1 GLY 26 H 0.05 0.42 -0.19 -0.55 8.43 8.17 1cpqA1 GLY 26 HA2 0.04 0.03 0.40 -0.51 4.01 3.98 1cpqA1 GLY 26 HA3 0.03 0.07 0.31 -0.51 4.01 3.91 1cpqA1 VAL 27 H 0.08 0.47 -0.17 -0.55 8.24 8.06 1cpqA1 VAL 27 HA -0.01 0.07 0.28 -0.75 4.13 3.72 1cpqA1 VAL 27 HB 0.14 0.13 0.10 -0.04 2.12 2.45 1cpqA1 VAL 27 HG13 -0.29 -0.04 -0.11 -0.04 0.97 0.48 1cpqA1 VAL 27 HG23 -0.03 0.07 -0.05 -0.04 0.95 0.89 1cpqA1 ALA 28 H 0.26 0.62 -0.24 -0.55 8.40 8.49 1cpqA1 ALA 28 HA 0.42 -0.07 0.31 -0.75 4.34 4.24 1cpqA1 ALA 28 HB3 0.20 0.02 0.08 -0.04 1.41 1.67 1cpqA1 LYS 29 H 0.10 0.39 -0.49 -0.55 8.42 7.87 1cpqA1 LYS 29 HA 0.07 0.00 0.45 -0.75 4.32 4.09 1cpqA1 LYS 29 HB2 0.05 0.19 0.17 -0.04 1.87 2.23 1cpqA1 LYS 29 HB3 0.04 -0.08 0.06 -0.04 1.79 1.77 1cpqA1 LYS 29 HG2 0.04 -0.07 0.02 -0.04 1.46 1.41 1cpqA1 LYS 29 HG3 0.05 0.19 0.04 -0.04 1.46 1.70 1cpqA1 LYS 29 HD2 0.03 -0.00 -0.06 -0.04 1.69 1.62 1cpqA1 LYS 29 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1cpqA1 LYS 29 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1cpqA1 LYS 29 HE3 0.02 0.00 -0.05 -0.04 2.99 2.93 1cpqA1 ALA 30 H 0.08 0.39 -0.46 -0.55 8.40 7.86 1cpqA1 ALA 30 HA 0.06 0.08 0.74 -0.75 4.34 4.47 1cpqA1 ALA 30 HB3 0.02 -0.01 0.02 -0.04 1.41 1.39 1cpqA1 PHE 31 H 0.19 0.14 -0.08 -0.55 8.34 8.04 1cpqA1 PHE 31 HA -0.06 0.11 0.32 -0.75 4.62 4.24 1cpqA1 PHE 31 HB2 0.01 0.11 0.10 -0.04 3.15 3.33 1cpqA1 PHE 31 HB3 -0.01 -0.05 0.08 -0.04 3.06 3.04 1cpqA1 PHE 31 HD2 -0.13 0.05 -0.15 -0.04 7.28 7.01 1cpqA1 PHE 31 HE2 -0.43 0.07 -0.15 -0.04 7.38 6.83 1cpqA1 PHE 31 HZ -0.15 0.03 -0.30 -0.04 7.32 6.87 1cpqA1 ASP 32 H -0.87 0.22 0.15 -0.55 8.40 7.35 1cpqA1 ASP 32 HA -0.28 0.13 0.78 -0.75 4.63 4.51 1cpqA1 ASP 32 HB2 -0.16 0.23 0.02 -0.04 2.71 2.76 1cpqA1 ASP 32 HB3 -0.26 -0.01 0.20 -0.04 2.70 2.59 1cpqA1 ALA 33 H -0.33 0.26 0.13 -0.55 8.40 7.91 1cpqA1 ALA 33 HA -0.53 0.09 0.42 -0.75 4.34 3.57 1cpqA1 ALA 33 HB3 -0.02 0.06 0.13 -0.04 1.41 1.53 1cpqA1 GLU 34 H -0.17 0.11 -0.09 -0.55 8.60 7.91 1cpqA1 GLU 34 HA -0.09 0.15 0.50 -0.75 4.29 4.09 1cpqA1 GLU 34 HB2 -0.09 -0.01 0.09 -0.04 2.09 2.03 1cpqA1 GLU 34 HB3 -0.07 0.06 0.04 -0.04 1.99 1.98 1cpqA1 GLU 34 HG2 -0.05 0.05 0.01 -0.04 2.34 2.30 1cpqA1 GLU 34 HG3 -0.07 -0.04 0.07 -0.04 2.34 2.26 1cpqA1 ALA 35 H -0.21 0.08 -0.20 -0.55 8.40 7.52 1cpqA1 ALA 35 HA -0.10 0.08 0.41 -0.75 4.34 3.97 1cpqA1 ALA 35 HB3 -0.15 0.04 0.10 -0.04 1.41 1.35 1cpqA1 ALA 36 H -0.39 0.52 -0.15 -0.55 8.40 7.84 1cpqA1 ALA 36 HA -0.28 0.02 0.39 -0.75 4.34 3.72 1cpqA1 ALA 36 HB3 -0.62 0.03 0.08 -0.04 1.41 0.85 1cpqA1 LYS 37 H -0.15 0.56 -0.12 -0.55 8.42 8.16 1cpqA1 LYS 37 HA -0.01 0.01 0.36 -0.75 4.32 3.93 1cpqA1 LYS 37 HB2 -0.05 0.05 0.14 -0.04 1.87 1.97 1cpqA1 LYS 37 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1cpqA1 LYS 37 HG2 0.00 -0.05 -0.13 -0.04 1.46 1.24 1cpqA1 LYS 37 HG3 -0.04 0.10 0.04 -0.04 1.46 1.52 1cpqA1 LYS 37 HD2 -0.04 -0.08 -0.08 -0.04 1.69 1.45 1cpqA1 LYS 37 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1cpqA1 LYS 37 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 1cpqA1 LYS 37 HE3 0.02 0.16 0.00 -0.04 2.99 3.13 1cpqA1 VAL 38 H -0.06 0.49 -0.23 -0.55 8.24 7.88 1cpqA1 VAL 38 HA -0.02 0.04 0.43 -0.75 4.13 3.84 1cpqA1 VAL 38 HB -0.02 -0.04 0.04 -0.04 2.12 2.06 1cpqA1 VAL 38 HG13 -0.04 0.08 0.05 -0.04 0.97 1.02 1cpqA1 VAL 38 HG23 -0.04 0.03 0.12 -0.04 0.95 1.01 1cpqA1 GLU 39 H -0.03 0.55 -0.11 -0.55 8.60 8.46 1cpqA1 GLU 39 HA 0.01 0.04 0.49 -0.75 4.29 4.08 1cpqA1 GLU 39 HB2 0.05 0.10 0.14 -0.04 2.09 2.33 1cpqA1 GLU 39 HB3 0.06 -0.04 0.03 -0.04 1.99 2.01 1cpqA1 GLU 39 HG2 -0.02 0.16 0.06 -0.04 2.34 2.49 1cpqA1 GLU 39 HG3 0.03 -0.02 -0.12 -0.04 2.34 2.19 1cpqA1 ALA 40 H 0.04 0.60 -0.15 -0.55 8.40 8.34 1cpqA1 ALA 40 HA 0.08 -0.00 0.39 -0.75 4.34 4.05 1cpqA1 ALA 40 HB3 0.09 0.02 0.10 -0.04 1.41 1.57 1cpqA1 ALA 41 H 0.02 0.56 -0.21 -0.55 8.40 8.22 1cpqA1 ALA 41 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1cpqA1 ALA 41 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1cpqA1 LYS 42 H 0.02 0.40 -0.28 -0.55 8.42 8.00 1cpqA1 LYS 42 HA 0.01 0.03 0.46 -0.75 4.32 4.07 1cpqA1 LYS 42 HB2 0.01 0.01 0.13 -0.04 1.87 1.97 1cpqA1 LYS 42 HB3 0.01 0.16 0.23 -0.04 1.79 2.15 1cpqA1 LYS 42 HG2 0.01 0.00 -0.21 -0.04 1.46 1.22 1cpqA1 LYS 42 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1cpqA1 LYS 42 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1cpqA1 LYS 42 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1cpqA1 LYS 42 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1cpqA1 LYS 42 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1cpqA1 LEU 43 H 0.03 0.63 -0.01 -0.55 8.37 8.46 1cpqA1 LEU 43 HA 0.00 -0.02 0.35 -0.75 4.35 3.93 1cpqA1 LEU 43 HB2 0.02 0.01 0.10 -0.04 1.64 1.74 1cpqA1 LEU 43 HB3 0.04 0.10 0.15 -0.04 1.64 1.88 1cpqA1 LEU 43 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 1cpqA1 LEU 43 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.87 1cpqA1 LEU 43 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1cpqA1 GLU 44 H 0.03 0.59 -0.33 -0.55 8.60 8.34 1cpqA1 GLU 44 HA 0.04 -0.00 0.32 -0.75 4.29 3.89 1cpqA1 GLU 44 HB2 0.03 0.04 0.10 -0.04 2.09 2.22 1cpqA1 GLU 44 HB3 0.03 0.15 0.12 -0.04 1.99 2.24 1cpqA1 GLU 44 HG2 0.03 0.00 -0.20 -0.04 2.34 2.13 1cpqA1 GLU 44 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1cpqA1 LYS 45 H 0.03 0.42 -0.21 -0.55 8.42 8.10 1cpqA1 LYS 45 HA 0.03 0.03 0.44 -0.75 4.32 4.07 1cpqA1 LYS 45 HB2 0.02 0.13 0.19 -0.04 1.87 2.17 1cpqA1 LYS 45 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 1cpqA1 LYS 45 HG2 0.02 0.18 0.12 -0.04 1.46 1.74 1cpqA1 LYS 45 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 1cpqA1 LYS 45 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1cpqA1 LYS 45 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 1cpqA1 LYS 45 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1cpqA1 LYS 45 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1cpqA1 ILE 46 H 0.03 0.48 -0.10 -0.55 8.25 8.11 1cpqA1 ILE 46 HA 0.08 -0.01 0.35 -0.75 4.18 3.85 1cpqA1 ILE 46 HB -0.00 0.10 0.15 -0.04 1.89 2.10 1cpqA1 ILE 46 HG12 0.01 -0.05 0.00 -0.04 1.49 1.41 1cpqA1 ILE 46 HG13 0.01 0.15 0.04 -0.04 1.21 1.37 1cpqA1 ILE 46 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.71 1cpqA1 ILE 46 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.62 1cpqA1 LEU 47 H 0.05 0.64 -0.15 -0.55 8.37 8.37 1cpqA1 LEU 47 HA 0.13 0.01 0.35 -0.75 4.35 4.08 1cpqA1 LEU 47 HB2 0.06 0.13 0.05 -0.04 1.64 1.84 1cpqA1 LEU 47 HB3 0.14 -0.06 0.09 -0.04 1.64 1.77 1cpqA1 LEU 47 HG -0.02 0.10 0.03 -0.04 1.64 1.72 1cpqA1 LEU 47 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1cpqA1 LEU 47 HD23 -0.25 -0.02 -0.04 -0.04 0.89 0.54 1cpqA1 ALA 48 H 0.08 0.38 -0.74 -0.55 8.40 7.58 1cpqA1 ALA 48 HA 0.07 0.05 0.65 -0.75 4.34 4.36 1cpqA1 ALA 48 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1cpqA1 THR 49 H 0.10 0.47 -0.16 -0.55 8.28 8.14 1cpqA1 THR 49 HA -0.01 -0.02 0.43 -0.75 4.39 4.03 1cpqA1 THR 49 HB -0.11 0.03 0.08 -0.04 4.32 4.28 1cpqA1 THR 49 HG23 -0.19 -0.04 -0.22 -0.04 1.22 0.72 1cpqA1 ASP 50 H -0.05 0.14 0.15 -0.55 8.40 8.08 1cpqA1 ASP 50 HA -0.06 0.14 0.74 -0.75 4.63 4.69 1cpqA1 ASP 50 HB2 -0.04 0.11 0.11 -0.04 2.71 2.85 1cpqA1 ASP 50 HB3 -0.03 -0.02 0.22 -0.04 2.70 2.83 1cpqA1 VAL 51 H -0.10 0.29 0.08 -0.55 8.24 7.97 1cpqA1 VAL 51 HA -0.10 0.20 0.68 -0.75 4.13 4.15 1cpqA1 VAL 51 HB -0.00 -0.01 0.06 -0.04 2.12 2.12 1cpqA1 VAL 51 HG13 -1.01 0.05 -0.14 -0.04 0.97 -0.16 1cpqA1 VAL 51 HG23 0.08 0.01 -0.10 -0.04 0.95 0.90 1cpqA1 ALA 52 H 0.02 0.08 -0.19 -0.55 8.40 7.76 1cpqA1 ALA 52 HA 0.15 0.06 0.32 -0.75 4.34 4.12 1cpqA1 ALA 52 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1cpqA1 PRO 53 HA 0.07 0.07 0.28 -0.51 4.44 4.35 1cpqA1 PRO 53 HB2 0.01 0.07 -0.09 -0.04 2.28 2.23 1cpqA1 PRO 53 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1cpqA1 PRO 53 HG2 0.00 0.07 0.01 -0.04 2.03 2.07 1cpqA1 PRO 53 HG3 0.02 0.01 0.00 -0.04 2.03 2.02 1cpqA1 PRO 53 HD2 0.01 0.36 -0.24 -0.04 3.68 3.76 1cpqA1 PRO 53 HD3 0.02 -0.02 -0.02 -0.04 3.65 3.59 1cpqA1 LEU 54 H 0.08 0.35 -0.75 -0.55 8.37 7.51 1cpqA1 LEU 54 HA -0.03 0.04 0.59 -0.75 4.35 4.19 1cpqA1 LEU 54 HB2 -0.03 0.17 0.08 -0.04 1.64 1.82 1cpqA1 LEU 54 HB3 -0.17 -0.04 0.15 -0.04 1.64 1.53 1cpqA1 LEU 54 HG -0.05 0.02 -0.02 -0.04 1.64 1.55 1cpqA1 LEU 54 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.60 1cpqA1 LEU 54 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1cpqA1 PHE 55 H 0.26 0.48 -0.35 -0.55 8.34 8.17 1cpqA1 PHE 55 HA 0.29 0.20 0.91 -0.75 4.62 5.26 1cpqA1 PHE 55 HB2 0.02 0.07 0.11 -0.04 3.15 3.30 1cpqA1 PHE 55 HB3 -0.21 -0.11 0.10 -0.04 3.06 2.80 1cpqA1 PHE 55 HD2 -0.09 0.07 -0.11 -0.04 7.28 7.11 1cpqA1 PHE 55 HE2 0.18 -0.06 -0.05 -0.04 7.38 7.41 1cpqA1 PHE 55 HZ 0.55 -0.03 -0.06 -0.04 7.32 7.74 1cpqA1 PRO 56 HA 0.26 -0.00 0.50 -0.51 4.44 4.69 1cpqA1 PRO 56 HB2 0.04 0.12 -0.00 -0.04 2.28 2.39 1cpqA1 PRO 56 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 1cpqA1 PRO 56 HG2 0.03 -0.01 -0.09 -0.04 2.03 1.92 1cpqA1 PRO 56 HG3 0.03 0.02 -0.04 -0.04 2.03 2.00 1cpqA1 PRO 56 HD2 0.10 0.20 -0.25 -0.04 3.68 3.69 1cpqA1 PRO 56 HD3 0.09 0.29 -0.29 -0.04 3.65 3.70 1cpqA1 ALA 57 H 0.11 0.08 0.15 -0.55 8.40 8.20 1cpqA1 ALA 57 HA -1.52 -0.04 0.38 -0.75 4.34 2.41 1cpqA1 ALA 57 HB3 -0.12 0.01 0.12 -0.04 1.41 1.38 1cpqA1 GLY 58 H -1.04 0.02 0.18 -0.55 8.43 7.04 1cpqA1 GLY 58 HA2 -0.35 -0.05 0.34 -0.51 4.01 3.43 1cpqA1 GLY 58 HA3 -0.26 0.23 0.59 -0.51 4.01 4.05 1cpqA1 THR 59 H -0.88 0.13 -0.08 -0.55 8.28 6.90 1cpqA1 THR 59 HA -0.14 0.26 0.93 -0.75 4.39 4.68 1cpqA1 THR 59 HB -0.00 -0.05 0.14 -0.04 4.32 4.36 1cpqA1 THR 59 HG23 -0.07 0.03 -0.22 -0.04 1.22 0.92 1cpqA1 SER 60 H -0.37 0.01 -0.16 -0.55 8.46 7.39 1cpqA1 SER 60 HA 0.28 0.30 0.54 -0.75 4.49 4.86 1cpqA1 SER 60 HB2 0.23 0.00 -0.04 -0.04 3.95 4.11 1cpqA1 SER 60 HB3 -0.04 0.04 -0.04 -0.04 3.93 3.85 1cpqA1 SER 61 H 0.14 0.69 0.19 -0.55 8.46 8.94 1cpqA1 SER 61 HA 0.04 0.18 0.23 -0.75 4.49 4.19 1cpqA1 SER 61 HB2 0.04 -0.02 0.06 -0.04 3.95 3.98 1cpqA1 SER 61 HB3 0.07 0.14 -0.05 -0.04 3.93 4.04 1cpqA1 THR 62 H 0.03 -0.05 -0.43 -0.55 8.28 7.28 1cpqA1 THR 62 HA 0.01 0.16 0.53 -0.75 4.39 4.34 1cpqA1 THR 62 HB -0.00 -0.07 -0.02 -0.04 4.32 4.19 1cpqA1 THR 62 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.14 1cpqA1 ASP 63 H -0.04 -0.02 -0.34 -0.55 8.40 7.46 1cpqA1 ASP 63 HA -0.05 0.11 0.58 -0.75 4.63 4.52 1cpqA1 ASP 63 HB2 -0.12 0.03 -0.13 -0.04 2.71 2.45 1cpqA1 ASP 63 HB3 -0.11 0.16 0.01 -0.04 2.70 2.71 1cpqA1 LEU 64 H -0.02 0.43 -0.24 -0.55 8.37 8.00 1cpqA1 LEU 64 HA -0.02 0.20 0.72 -0.75 4.35 4.50 1cpqA1 LEU 64 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.55 1cpqA1 LEU 64 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 1cpqA1 LEU 64 HG -0.05 -0.08 -0.45 -0.04 1.64 1.01 1cpqA1 LEU 64 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1cpqA1 LEU 64 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.81 1cpqA1 PRO 65 HA 0.01 0.08 0.50 -0.51 4.44 4.52 1cpqA1 PRO 65 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1cpqA1 PRO 65 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1cpqA1 PRO 65 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 1cpqA1 PRO 65 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1cpqA1 PRO 65 HD2 -0.01 0.19 -0.09 -0.04 3.68 3.73 1cpqA1 PRO 65 HD3 -0.01 0.24 -0.38 -0.04 3.65 3.46 1cpqA1 GLY 66 H 0.01 0.15 0.25 -0.55 8.43 8.30 1cpqA1 GLY 66 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1cpqA1 GLY 66 HA3 0.01 0.09 0.37 -0.51 4.01 3.97 1cpqA1 GLN 67 H 0.01 0.43 -0.33 -0.55 8.47 8.04 1cpqA1 GLN 67 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.83 1cpqA1 GLN 67 HE22 -0.00 0.08 -0.07 -0.04 7.69 7.66 1cpqA1 GLN 67 HA 0.02 0.19 0.92 -0.75 4.36 4.73 1cpqA1 GLN 67 HB2 0.01 0.07 -0.04 -0.04 2.15 2.15 1cpqA1 GLN 67 HB3 0.01 -0.07 0.09 -0.04 2.02 2.00 1cpqA1 GLN 67 HG2 0.01 0.02 -0.32 -0.04 2.40 2.07 1cpqA1 GLN 67 HG3 0.00 0.21 -0.26 -0.04 2.39 2.30 1cpqA1 THR 68 H 0.03 0.17 0.07 -0.55 8.28 8.00 1cpqA1 THR 68 HA 0.05 0.14 0.58 -0.75 4.39 4.41 1cpqA1 THR 68 HB 0.05 0.19 -0.10 -0.04 4.32 4.42 1cpqA1 THR 68 HG23 0.06 0.08 -0.28 -0.04 1.22 1.04 1cpqA1 GLU 69 H 0.07 0.23 0.14 -0.55 8.60 8.49 1cpqA1 GLU 69 HA 0.04 0.18 0.88 -0.75 4.29 4.65 1cpqA1 GLU 69 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 1cpqA1 GLU 69 HB3 -0.00 -0.03 0.27 -0.04 1.99 2.18 1cpqA1 GLU 69 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 1cpqA1 GLU 69 HG3 0.02 0.00 -0.12 -0.04 2.34 2.20 1cpqA1 ALA 70 H 0.14 0.07 -0.09 -0.55 8.40 7.97 1cpqA1 ALA 70 HA 0.17 0.26 0.76 -0.75 4.34 4.78 1cpqA1 ALA 70 HB3 0.36 0.05 0.11 -0.04 1.41 1.88 1cpqA1 LYS 71 H 0.14 0.70 0.32 -0.55 8.42 9.03 1cpqA1 LYS 71 HA 0.15 -0.00 0.57 -0.75 4.32 4.28 1cpqA1 LYS 71 HB2 0.15 0.12 0.12 -0.04 1.87 2.21 1cpqA1 LYS 71 HB3 0.12 -0.17 0.02 -0.04 1.79 1.71 1cpqA1 LYS 71 HG2 0.07 -0.07 -0.10 -0.04 1.46 1.32 1cpqA1 LYS 71 HG3 0.07 0.07 -0.39 -0.04 1.46 1.17 1cpqA1 LYS 71 HD2 0.02 0.10 -0.36 -0.04 1.69 1.41 1cpqA1 LYS 71 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 1cpqA1 LYS 71 HE2 0.02 -0.12 -0.10 -0.04 2.99 2.75 1cpqA1 LYS 71 HE3 0.01 0.12 -0.26 -0.04 2.99 2.82 1cpqA1 ALA 72 H 0.16 0.20 0.18 -0.55 8.40 8.40 1cpqA1 ALA 72 HA 0.43 0.05 0.34 -0.75 4.34 4.40 1cpqA1 ALA 72 HB3 0.12 0.03 0.10 -0.04 1.41 1.61 1cpqA1 ALA 73 H 0.16 0.08 -0.30 -0.55 8.40 7.80 1cpqA1 ALA 73 HA 0.14 0.04 0.32 -0.75 4.34 4.09 1cpqA1 ALA 73 HB3 0.15 0.05 0.02 -0.04 1.41 1.60 1cpqA1 ILE 74 H 0.04 0.46 -0.47 -0.55 8.25 7.74 1cpqA1 ILE 74 HA -0.73 0.05 0.30 -0.75 4.18 3.04 1cpqA1 ILE 74 HB -1.31 0.05 0.05 -0.04 1.89 0.63 1cpqA1 ILE 74 HG12 -1.12 -0.02 0.04 -0.04 1.49 0.35 1cpqA1 ILE 74 HG13 -0.18 -0.03 0.11 -0.04 1.21 1.07 1cpqA1 ILE 74 HG23 -2.19 0.00 -0.16 -0.04 0.93 -1.46 1cpqA1 ILE 74 HD13 -0.47 0.02 0.05 -0.04 0.88 0.44 1cpqA1 TRP 75 H 0.24 0.38 -0.15 -0.55 7.97 7.89 1cpqA1 TRP 75 HE1 0.04 0.47 -0.55 -0.04 10.20 10.13 1cpqA1 TRP 75 HA -0.08 0.12 0.53 -0.75 4.62 4.43 1cpqA1 TRP 75 HB2 -0.02 0.05 0.11 -0.04 3.23 3.33 1cpqA1 TRP 75 HB3 -0.02 -0.00 0.12 -0.04 3.23 3.28 1cpqA1 TRP 75 HD1 -0.02 -0.01 0.01 -0.04 7.22 7.16 1cpqA1 TRP 75 HE3 -0.03 0.11 0.08 -0.04 7.59 7.71 1cpqA1 TRP 75 HZ2 0.14 0.13 -0.28 -0.04 7.44 7.39 1cpqA1 TRP 75 HZ3 0.02 -0.01 -0.36 -0.04 7.13 6.74 1cpqA1 TRP 75 HH2 0.11 0.12 -0.30 -0.04 7.19 7.08 1cpqA1 ALA 76 H 0.13 0.25 -0.40 -0.55 8.40 7.84 1cpqA1 ALA 76 HA 0.10 0.10 0.60 -0.75 4.34 4.38 1cpqA1 ALA 76 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 1cpqA1 ASN 77 H 0.00 0.38 -0.33 -0.55 8.53 8.04 1cpqA1 ASN 77 HD21 0.10 -0.02 -0.09 -0.04 7.03 6.98 1cpqA1 ASN 77 HD22 0.18 0.32 -0.01 -0.04 7.74 8.19 1cpqA1 ASN 77 HA 0.04 0.15 0.84 -0.75 4.76 5.03 1cpqA1 ASN 77 HB2 0.19 0.09 0.11 -0.04 2.88 3.23 1cpqA1 ASN 77 HB3 0.13 -0.14 0.17 -0.04 2.79 2.90 1cpqA1 MET 78 H -0.02 0.26 -0.18 -0.55 8.47 7.99 1cpqA1 MET 78 HA -0.16 0.17 0.39 -0.75 4.52 4.17 1cpqA1 MET 78 HB2 -0.04 0.12 0.14 -0.04 2.15 2.32 1cpqA1 MET 78 HB3 -0.01 -0.03 0.06 -0.04 2.03 2.01 1cpqA1 MET 78 HG2 -0.02 0.03 0.02 -0.04 2.63 2.63 1cpqA1 MET 78 HG3 -0.02 -0.05 -0.04 -0.04 2.56 2.41 1cpqA1 MET 78 HE3 -0.56 0.03 -0.10 -0.04 2.10 1.42 1cpqA1 ASP 79 H -0.00 0.14 -0.15 -0.55 8.40 7.83 1cpqA1 ASP 79 HA -0.01 0.11 0.47 -0.75 4.63 4.44 1cpqA1 ASP 79 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1cpqA1 ASP 79 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 1cpqA1 ASP 80 H 0.02 0.15 -0.17 -0.55 8.40 7.85 1cpqA1 ASP 80 HA 0.02 0.06 0.46 -0.75 4.63 4.41 1cpqA1 ASP 80 HB2 0.07 -0.02 0.10 -0.04 2.71 2.82 1cpqA1 ASP 80 HB3 0.15 0.15 0.12 -0.04 2.70 3.07 1cpqA1 PHE 81 H -0.03 0.58 -0.08 -0.55 8.34 8.26 1cpqA1 PHE 81 HA -0.41 0.03 0.39 -0.75 4.62 3.87 1cpqA1 PHE 81 HB2 -0.83 0.05 0.09 -0.04 3.15 2.43 1cpqA1 PHE 81 HB3 -0.44 0.12 0.13 -0.04 3.06 2.84 1cpqA1 PHE 81 HD2 -0.85 0.01 -0.05 -0.04 7.28 6.35 1cpqA1 PHE 81 HE2 -0.60 0.01 -0.07 -0.04 7.38 6.69 1cpqA1 PHE 81 HZ -1.01 0.01 -0.06 -0.04 7.32 6.23 1cpqA1 GLY 82 H -0.05 0.53 -0.24 -0.55 8.43 8.13 1cpqA1 GLY 82 HA2 -0.20 0.03 0.44 -0.51 4.01 3.77 1cpqA1 GLY 82 HA3 -0.08 0.08 0.33 -0.51 4.01 3.83 1cpqA1 ALA 83 H -0.07 0.45 -0.21 -0.55 8.40 8.03 1cpqA1 ALA 83 HA -0.05 0.01 0.45 -0.75 4.34 4.00 1cpqA1 ALA 83 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 1cpqA1 LYS 84 H -0.10 0.66 -0.10 -0.55 8.42 8.33 1cpqA1 LYS 84 HA -0.05 0.01 0.42 -0.75 4.32 3.94 1cpqA1 LYS 84 HB2 -0.19 0.13 0.12 -0.04 1.87 1.90 1cpqA1 LYS 84 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 1cpqA1 LYS 84 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1cpqA1 LYS 84 HG3 0.17 -0.01 -0.06 -0.04 1.46 1.52 1cpqA1 LYS 84 HD2 0.05 -0.01 -0.28 -0.04 1.69 1.41 1cpqA1 LYS 84 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 1cpqA1 LYS 84 HE2 0.15 -0.02 -0.06 -0.04 2.99 3.02 1cpqA1 LYS 84 HE3 0.01 0.09 -0.08 -0.04 2.99 2.97 1cpqA1 GLY 85 H -0.25 0.40 -0.30 -0.55 8.43 7.74 1cpqA1 GLY 85 HA2 -0.09 0.04 0.51 -0.51 4.01 3.97 1cpqA1 GLY 85 HA3 -0.14 0.08 0.32 -0.51 4.01 3.76 1cpqA1 LYS 86 H -0.05 0.54 -0.12 -0.55 8.42 8.23 1cpqA1 LYS 86 HA 0.06 0.03 0.47 -0.75 4.32 4.12 1cpqA1 LYS 86 HB2 -0.04 0.05 0.15 -0.04 1.87 1.98 1cpqA1 LYS 86 HB3 -0.03 0.14 0.19 -0.04 1.79 2.05 1cpqA1 LYS 86 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1cpqA1 LYS 86 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1cpqA1 LYS 86 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1cpqA1 LYS 86 HD3 -0.03 0.01 0.01 -0.04 1.68 1.64 1cpqA1 LYS 86 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1cpqA1 LYS 86 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1cpqA1 ALA 87 H -0.02 0.51 -0.22 -0.55 8.40 8.12 1cpqA1 ALA 87 HA -0.01 -0.00 0.42 -0.75 4.34 4.00 1cpqA1 ALA 87 HB3 -0.03 0.05 0.12 -0.04 1.41 1.52 1cpqA1 MET 88 H -0.02 0.44 -0.25 -0.55 8.47 8.09 1cpqA1 MET 88 HA -0.06 0.01 0.39 -0.75 4.52 4.11 1cpqA1 MET 88 HB2 -0.07 0.04 0.08 -0.04 2.15 2.15 1cpqA1 MET 88 HB3 -0.09 0.17 0.18 -0.04 2.03 2.25 1cpqA1 MET 88 HG2 -0.17 -0.02 -0.28 -0.04 2.63 2.12 1cpqA1 MET 88 HG3 -0.09 -0.04 0.01 -0.04 2.56 2.40 1cpqA1 MET 88 HE3 -0.21 0.01 -0.04 -0.04 2.10 1.82 1cpqA1 HIS 89 H 0.08 0.49 -0.16 -0.55 8.41 8.27 1cpqA1 HIS 89 HA 0.00 0.02 0.41 -0.75 4.63 4.32 1cpqA1 GLU 90 H 0.07 0.61 -0.16 -0.55 8.60 8.57 1cpqA1 GLU 90 HA 0.03 0.02 0.48 -0.75 4.29 4.07 1cpqA1 GLU 90 HB2 0.01 0.13 0.19 -0.04 2.09 2.37 1cpqA1 GLU 90 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 1cpqA1 GLU 90 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1cpqA1 GLU 90 HG3 0.03 0.09 0.07 -0.04 2.34 2.49 1cpqA1 ALA 91 H -0.01 0.69 -0.03 -0.55 8.40 8.50 1cpqA1 ALA 91 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 1cpqA1 ALA 91 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1cpqA1 GLY 92 H -0.03 0.68 -0.25 -0.55 8.43 8.28 1cpqA1 GLY 92 HA2 -0.04 -0.03 0.41 -0.51 4.01 3.85 1cpqA1 GLY 92 HA3 -0.04 0.12 0.29 -0.51 4.01 3.87 1cpqA1 GLY 93 H 0.01 0.54 -0.20 -0.55 8.43 8.23 1cpqA1 GLY 93 HA2 0.03 0.02 0.48 -0.51 4.01 4.03 1cpqA1 GLY 93 HA3 0.02 0.10 0.35 -0.51 4.01 3.97 1cpqA1 ALA 94 H -0.00 0.50 -0.25 -0.55 8.40 8.10 1cpqA1 ALA 94 HA 0.01 0.00 0.39 -0.75 4.34 3.99 1cpqA1 ALA 94 HB3 -0.01 0.05 0.11 -0.04 1.41 1.51 1cpqA1 VAL 95 H -0.02 0.44 -0.28 -0.55 8.24 7.84 1cpqA1 VAL 95 HA -0.04 0.02 0.47 -0.75 4.13 3.83 1cpqA1 VAL 95 HB -0.03 0.15 0.15 -0.04 2.12 2.35 1cpqA1 VAL 95 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 1cpqA1 VAL 95 HG23 -0.16 0.03 -0.17 -0.04 0.95 0.61 1cpqA1 ILE 96 H 0.04 0.57 -0.12 -0.55 8.25 8.19 1cpqA1 ILE 96 HA 0.11 -0.02 0.37 -0.75 4.18 3.87 1cpqA1 ILE 96 HB 0.04 0.14 0.18 -0.04 1.89 2.22 1cpqA1 ILE 96 HG12 0.05 -0.03 0.06 -0.04 1.49 1.54 1cpqA1 ILE 96 HG13 0.04 0.15 0.11 -0.04 1.21 1.47 1cpqA1 ILE 96 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1cpqA1 ILE 96 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 1cpqA1 ALA 97 H 0.05 0.62 -0.18 -0.55 8.40 8.34 1cpqA1 ALA 97 HA 0.04 0.02 0.34 -0.75 4.34 3.99 1cpqA1 ALA 97 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1cpqA1 ALA 98 H 0.08 0.45 -0.38 -0.55 8.40 8.01 1cpqA1 ALA 98 HA 0.07 -0.02 0.35 -0.75 4.34 3.99 1cpqA1 ALA 98 HB3 0.13 0.04 -0.03 -0.04 1.41 1.51 1cpqA1 ALA 99 H 0.24 0.66 -0.11 -0.55 8.40 8.65 1cpqA1 ALA 99 HA 0.15 -0.05 0.36 -0.75 4.34 4.06 1cpqA1 ALA 99 HB3 0.16 0.02 -0.05 -0.04 1.41 1.50 1cpqA1 ASN 100 H 0.09 0.64 -0.17 -0.55 8.53 8.53 1cpqA1 ASN 100 HD21 0.03 -0.04 -0.06 -0.04 7.03 6.92 1cpqA1 ASN 100 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.64 1cpqA1 ASN 100 HA 0.03 0.02 0.40 -0.75 4.76 4.46 1cpqA1 ASN 100 HB2 0.04 0.10 0.11 -0.04 2.88 3.09 1cpqA1 ASN 100 HB3 0.03 -0.04 0.04 -0.04 2.79 2.78 1cpqA1 ALA 101 H 0.07 0.31 -0.44 -0.55 8.40 7.79 1cpqA1 ALA 101 HA 0.03 0.09 0.59 -0.75 4.34 4.30 1cpqA1 ALA 101 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1cpqA1 GLY 102 H 0.10 0.36 -0.44 -0.55 8.43 7.89 1cpqA1 GLY 102 HA2 0.21 0.01 0.30 -0.51 4.01 4.02 1cpqA1 GLY 102 HA3 0.10 0.05 0.50 -0.51 4.01 4.15 1cpqA1 ASP 103 H 0.05 0.46 -0.13 -0.55 8.40 8.23 1cpqA1 ASP 103 HA -0.09 0.12 0.66 -0.75 4.63 4.56 1cpqA1 ASP 103 HB2 -0.01 0.15 -0.02 -0.04 2.71 2.79 1cpqA1 ASP 103 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.78 1cpqA1 GLY 104 H -0.45 0.33 0.16 -0.55 8.43 7.92 1cpqA1 GLY 104 HA2 -1.87 0.10 0.36 -0.51 4.01 2.08 1cpqA1 GLY 104 HA3 -0.93 0.12 0.32 -0.51 4.01 3.01 1cpqA1 ALA 105 H -0.19 0.14 -0.01 -0.55 8.40 7.79 1cpqA1 ALA 105 HA -0.07 0.13 0.43 -0.75 4.34 4.07 1cpqA1 ALA 105 HB3 -0.06 0.03 0.07 -0.04 1.41 1.42 1cpqA1 ALA 106 H -0.08 0.06 -0.33 -0.55 8.40 7.50 1cpqA1 ALA 106 HA -0.03 0.08 0.42 -0.75 4.34 4.06 1cpqA1 ALA 106 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 1cpqA1 PHE 107 H 0.03 0.41 -0.26 -0.55 8.34 7.96 1cpqA1 PHE 107 HA -0.00 0.04 0.40 -0.75 4.62 4.30 1cpqA1 PHE 107 HB2 0.00 0.07 -0.04 -0.04 3.15 3.15 1cpqA1 PHE 107 HB3 -0.16 0.09 0.15 -0.04 3.06 3.10 1cpqA1 PHE 107 HD2 0.13 0.04 -0.09 -0.04 7.28 7.32 1cpqA1 PHE 107 HE2 0.09 0.06 -0.05 -0.04 7.38 7.44 1cpqA1 PHE 107 HZ 0.06 -0.01 0.01 -0.04 7.32 7.33 1cpqA1 GLY 108 H 0.07 0.62 -0.05 -0.55 8.43 8.52 1cpqA1 GLY 108 HA2 -0.05 0.04 0.41 -0.51 4.01 3.89 1cpqA1 GLY 108 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 1cpqA1 ALA 109 H -0.05 0.47 -0.15 -0.55 8.40 8.13 1cpqA1 ALA 109 HA -0.05 0.01 0.41 -0.75 4.34 3.96 1cpqA1 ALA 109 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1cpqA1 ALA 110 H -0.09 0.58 -0.21 -0.55 8.40 8.13 1cpqA1 ALA 110 HA -0.07 -0.00 0.44 -0.75 4.34 3.95 1cpqA1 ALA 110 HB3 -0.10 0.02 -0.01 -0.04 1.41 1.28 1cpqA1 LEU 111 H -0.27 0.62 -0.16 -0.55 8.37 8.01 1cpqA1 LEU 111 HA -0.21 -0.02 0.42 -0.75 4.35 3.79 1cpqA1 LEU 111 HB2 -0.58 0.10 0.12 -0.04 1.64 1.24 1cpqA1 LEU 111 HB3 -0.20 0.13 0.13 -0.04 1.64 1.66 1cpqA1 LEU 111 HG -0.11 -0.05 -0.08 -0.04 1.64 1.35 1cpqA1 LEU 111 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.68 1cpqA1 LEU 111 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.65 1cpqA1 GLN 112 H -0.10 0.49 -0.23 -0.55 8.47 8.08 1cpqA1 GLN 112 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 1cpqA1 GLN 112 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 1cpqA1 GLN 112 HA -0.05 0.01 0.39 -0.75 4.36 3.96 1cpqA1 GLN 112 HB2 -0.05 0.18 0.18 -0.04 2.15 2.41 1cpqA1 GLN 112 HB3 -0.04 -0.06 0.03 -0.04 2.02 1.92 1cpqA1 GLN 112 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 1cpqA1 GLN 112 HG3 -0.05 0.20 0.09 -0.04 2.39 2.59 1cpqA1 LYS 113 H -0.07 0.42 -0.17 -0.55 8.42 8.04 1cpqA1 LYS 113 HA -0.04 -0.01 0.34 -0.75 4.32 3.85 1cpqA1 LYS 113 HB2 -0.06 0.20 0.17 -0.04 1.87 2.14 1cpqA1 LYS 113 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1cpqA1 LYS 113 HG2 -0.05 0.23 0.15 -0.04 1.46 1.76 1cpqA1 LYS 113 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 1cpqA1 LYS 113 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 1cpqA1 LYS 113 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1cpqA1 LYS 113 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1cpqA1 LYS 113 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1cpqA1 LEU 114 H -0.08 0.57 -0.16 -0.55 8.37 8.16 1cpqA1 LEU 114 HA -0.06 -0.01 0.44 -0.75 4.35 3.96 1cpqA1 LEU 114 HB2 -0.08 0.06 -0.02 -0.04 1.64 1.56 1cpqA1 LEU 114 HB3 -0.09 0.12 0.15 -0.04 1.64 1.78 1cpqA1 LEU 114 HG -0.07 -0.02 -0.16 -0.04 1.64 1.35 1cpqA1 LEU 114 HD13 -0.07 -0.03 -0.00 -0.04 0.93 0.79 1cpqA1 LEU 114 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.75 1cpqA1 GLY 115 H -0.07 0.67 -0.10 -0.55 8.43 8.39 1cpqA1 GLY 115 HA2 -0.05 -0.03 0.35 -0.51 4.01 3.76 1cpqA1 GLY 115 HA3 -0.05 0.09 0.34 -0.51 4.01 3.88 1cpqA1 GLY 116 H -0.05 0.58 -0.22 -0.55 8.43 8.20 1cpqA1 GLY 116 HA2 -0.04 -0.03 0.42 -0.51 4.01 3.85 1cpqA1 GLY 116 HA3 -0.04 0.07 0.32 -0.51 4.01 3.85 1cpqA1 THR 117 H -0.06 0.52 -0.24 -0.55 8.28 7.94 1cpqA1 THR 117 HA -0.06 0.01 0.47 -0.75 4.39 4.05 1cpqA1 THR 117 HB -0.06 -0.04 0.04 -0.04 4.32 4.21 1cpqA1 THR 117 HG23 -0.05 0.09 -0.07 -0.04 1.22 1.16 1cpqA1 CYS 118 H -0.11 0.44 -0.17 -0.55 8.50 8.11 1cpqA1 CYS 118 HA -0.29 0.03 0.43 -0.75 4.58 4.00 1cpqA1 CYS 118 HB2 -0.14 0.08 0.13 -0.04 2.97 2.99 1cpqA1 CYS 118 HB3 -0.29 -0.05 0.04 -0.04 2.97 2.63 1cpqA1 LYS 119 H -0.11 0.50 -0.06 -0.55 8.42 8.19 1cpqA1 LYS 119 HA -0.04 0.00 0.38 -0.75 4.32 3.91 1cpqA1 LYS 119 HB2 -0.02 0.01 0.10 -0.04 1.87 1.92 1cpqA1 LYS 119 HB3 -0.04 0.11 0.16 -0.04 1.79 1.98 1cpqA1 LYS 119 HG2 -0.02 -0.00 -0.27 -0.04 1.46 1.13 1cpqA1 LYS 119 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1cpqA1 LYS 119 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1cpqA1 LYS 119 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1cpqA1 LYS 119 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1cpqA1 LYS 119 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 1cpqA1 ALA 120 H -0.07 0.68 -0.08 -0.55 8.40 8.38 1cpqA1 ALA 120 HA -0.03 -0.00 0.34 -0.75 4.34 3.89 1cpqA1 ALA 120 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1cpqA1 CYS 121 H -0.09 0.44 -0.32 -0.55 8.50 7.99 1cpqA1 CYS 121 HA 0.12 0.03 0.53 -0.75 4.58 4.51 1cpqA1 CYS 121 HB2 -0.05 0.04 0.07 -0.04 2.97 2.98 1cpqA1 CYS 121 HB3 -0.09 0.11 0.11 -0.04 2.97 3.07 1cpqA1 HIS 122 H -0.08 0.62 -0.01 -0.55 8.41 8.39 1cpqA1 HIS 122 HA 0.00 -0.05 0.38 -0.75 4.63 4.21 1cpqA1 HIS 122 HB2 -0.02 0.07 0.17 -0.04 3.26 3.44 1cpqA1 HIS 122 HB3 -0.03 -0.02 0.02 -0.04 3.20 3.13 1cpqA1 HIS 122 HD2 -0.08 -0.08 -0.08 -0.04 6.97 6.69 1cpqA1 HIS 122 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.60 1cpqA1 ASP 123 H 0.04 0.64 -0.21 -0.55 8.40 8.33 1cpqA1 ASP 123 HA -0.00 0.02 0.26 -0.75 4.63 4.16 1cpqA1 ASP 123 HB2 -0.04 0.15 0.08 -0.04 2.71 2.86 1cpqA1 ASP 123 HB3 -0.04 -0.06 -0.02 -0.04 2.70 2.54 1cpqA1 ASP 124 H -0.13 0.28 -0.35 -0.55 8.40 7.66 1cpqA1 ASP 124 HA -0.24 0.18 0.93 -0.75 4.63 4.75 1cpqA1 ASP 124 HB2 -0.83 0.08 0.11 -0.04 2.71 2.03 1cpqA1 ASP 124 HB3 -1.04 -0.10 -0.01 -0.04 2.70 1.51 1cpqA1 TYR 125 H -0.06 0.56 0.08 -0.55 8.29 8.31 1cpqA1 TYR 125 HA 0.01 0.10 0.99 -0.75 4.56 4.91 1cpqA1 TYR 125 HB2 0.14 0.13 0.03 -0.04 3.06 3.31 1cpqA1 TYR 125 HB3 -0.03 -0.12 0.14 -0.04 2.98 2.93 1cpqA1 TYR 125 HD2 0.03 -0.02 -0.09 -0.04 7.15 7.02 1cpqA1 TYR 125 HE2 0.02 0.02 -0.20 -0.04 6.85 6.65 1cpqA1 ARG 126 H 0.05 0.60 0.10 -0.55 8.46 8.66 1cpqA1 ARG 126 HA 0.05 0.23 1.15 -0.75 4.34 5.01 1cpqA1 ARG 126 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.77 1cpqA1 ARG 126 HB3 -0.07 0.09 0.16 -0.04 1.80 1.93 1cpqA1 ARG 126 HG2 -0.11 0.16 -0.07 -0.04 1.67 1.62 1cpqA1 ARG 126 HG3 -0.12 -0.07 0.05 -0.04 1.67 1.49 1cpqA1 ARG 126 HD2 -0.78 -0.04 -0.02 -0.04 3.22 2.35 1cpqA1 ARG 126 HD3 -0.55 0.00 -0.03 -0.04 3.22 2.60 1cpqA1 GLU 127 H 0.02 0.61 0.31 -0.55 8.60 8.99 1cpqA1 GLU 127 HA 0.01 0.03 0.41 -0.75 4.29 3.98 1cpqA1 GLU 127 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 1cpqA1 GLU 127 HB3 0.01 -0.08 -0.04 -0.04 1.99 1.84 1cpqA1 GLU 127 HG2 0.05 0.03 -0.13 -0.04 2.34 2.26 1cpqA1 GLU 127 HG3 0.04 0.02 -0.02 -0.04 2.34 2.34 1cpqA1 GLU 128 H -0.00 0.16 0.05 -0.55 8.60 8.26 1cpqA1 GLU 128 HA -0.02 0.16 0.72 -0.75 4.29 4.40 1cpqA1 GLU 128 HB2 -0.01 -0.00 0.15 -0.04 2.09 2.18 1cpqA1 GLU 128 HB3 -0.01 0.11 0.00 -0.04 1.99 2.05 1cpqA1 GLU 128 HG2 -0.00 -0.02 0.12 -0.04 2.34 2.39 1cpqA1 GLU 128 HG3 -0.01 0.01 0.07 -0.04 2.34 2.38 1cpqA1 ASP 129 H -0.01 0.19 -0.41 -0.55 8.40 7.63 1cpqA1 ASP 129 HA 0.00 0.26 0.69 -0.75 4.63 4.83 1cpqA1 ASP 129 HB2 0.01 0.01 0.00 -0.04 2.71 2.69 1cpqA1 ASP 129 HB3 0.00 0.05 0.03 -0.04 2.70 2.74