============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 16.418 49.382 16.306 -99.200 -91.000 PHE 4 1.000 11.610 56.290 13.645 -99.200 -91.000 TYR 10 0.840 0.395 48.908 12.892 -99.200 -91.000 TYR 36 0.840 -16.957 44.248 37.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bpqA1 LYS 8 HA -0.30 -0.04 0.11 -0.75 4.32 3.33 3bpqA1 LYS 8 HB2 -0.09 -0.01 0.11 -0.04 1.87 1.84 3bpqA1 LYS 8 HB3 -0.08 -0.01 0.06 -0.04 1.79 1.72 3bpqA1 LYS 8 HG2 -0.08 -0.01 -0.01 -0.04 1.46 1.31 3bpqA1 LYS 8 HG3 -0.08 -0.00 -0.12 -0.04 1.46 1.22 3bpqA1 LYS 8 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 3bpqA1 LYS 8 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 3bpqA1 LYS 8 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 3bpqA1 LYS 8 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 3bpqA1 LYS 9 H -0.32 0.31 0.10 -0.55 8.42 7.95 3bpqA1 LYS 9 HA -0.35 0.11 0.83 -0.75 4.32 4.15 3bpqA1 LYS 9 HB2 -0.12 0.00 -0.08 -0.04 1.87 1.64 3bpqA1 LYS 9 HB3 -0.08 -0.02 0.05 -0.04 1.79 1.70 3bpqA1 LYS 9 HG2 -0.41 0.02 -0.08 -0.04 1.46 0.95 3bpqA1 LYS 9 HG3 -0.19 0.01 0.10 -0.04 1.46 1.34 3bpqA1 LYS 9 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 3bpqA1 LYS 9 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 3bpqA1 LYS 9 HE2 0.15 -0.01 -0.03 -0.04 2.99 3.06 3bpqA1 LYS 9 HE3 0.23 -0.00 -0.05 -0.04 2.99 3.13 3bpqA1 PHE 10 H -0.21 0.16 0.12 -0.55 8.34 7.86 3bpqA1 PHE 10 HA -0.07 0.17 0.67 -0.75 4.62 4.64 3bpqA1 PHE 10 HB2 -0.12 -0.01 0.03 -0.04 3.15 3.01 3bpqA1 PHE 10 HB3 -0.06 -0.01 -0.04 -0.04 3.06 2.92 3bpqA1 PHE 10 HD2 -0.04 0.00 -0.04 -0.04 7.28 7.16 3bpqA1 PHE 10 HE2 -0.02 0.02 -0.07 -0.04 7.38 7.27 3bpqA1 PHE 10 HZ -0.01 0.01 -0.07 -0.04 7.32 7.21 3bpqA1 PHE 11 H 0.23 0.26 0.20 -0.55 8.34 8.48 3bpqA1 PHE 11 HA 0.07 0.14 0.83 -0.75 4.62 4.91 3bpqA1 PHE 11 HB2 0.04 -0.01 0.05 -0.04 3.15 3.19 3bpqA1 PHE 11 HB3 0.03 0.01 -0.02 -0.04 3.06 3.04 3bpqA1 PHE 11 HD2 0.01 0.00 -0.05 -0.04 7.28 7.20 3bpqA1 PHE 11 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 3bpqA1 PHE 11 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 3bpqA1 ILE 12 H 0.18 0.23 0.17 -0.55 8.25 8.28 3bpqA1 ILE 12 HA 0.11 0.19 0.96 -0.75 4.18 4.69 3bpqA1 ILE 12 HB 0.08 -0.10 0.06 -0.04 1.89 1.89 3bpqA1 ILE 12 HG12 0.09 0.00 0.00 -0.04 1.49 1.55 3bpqA1 ILE 12 HG13 0.12 0.05 -0.07 -0.04 1.21 1.27 3bpqA1 ILE 12 HG23 0.06 0.01 -0.19 -0.04 0.93 0.78 3bpqA1 ILE 12 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 3bpqA1 SER 13 H 0.07 0.09 0.17 -0.55 8.46 8.24 3bpqA1 SER 13 HA 0.05 0.23 0.56 -0.75 4.49 4.58 3bpqA1 SER 13 HB2 0.04 -0.07 0.23 -0.04 3.95 4.12 3bpqA1 SER 13 HB3 0.04 0.15 0.15 -0.04 3.93 4.23 3bpqA1 ARG 14 H 0.04 0.21 0.21 -0.55 8.46 8.37 3bpqA1 ARG 14 HA 0.11 0.17 0.61 -0.75 4.34 4.48 3bpqA1 ARG 14 HB2 0.02 0.06 0.16 -0.04 1.90 2.10 3bpqA1 ARG 14 HB3 0.05 0.02 0.08 -0.04 1.80 1.90 3bpqA1 ARG 14 HG2 0.13 -0.03 0.04 -0.04 1.67 1.76 3bpqA1 ARG 14 HG3 0.00 0.05 0.07 -0.04 1.67 1.75 3bpqA1 ARG 14 HD2 0.01 0.01 0.03 -0.04 3.22 3.24 3bpqA1 ARG 14 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 3bpqA1 LYS 15 H 0.06 0.09 0.01 -0.55 8.42 8.02 3bpqA1 LYS 15 HA 0.05 0.14 0.49 -0.75 4.32 4.25 3bpqA1 LYS 15 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 3bpqA1 LYS 15 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 3bpqA1 LYS 15 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 3bpqA1 LYS 15 HG3 0.02 0.04 0.06 -0.04 1.46 1.53 3bpqA1 LYS 15 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 3bpqA1 LYS 15 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3bpqA1 LYS 15 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3bpqA1 LYS 15 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 3bpqA1 GLU 16 H 0.07 0.00 -0.36 -0.55 8.60 7.76 3bpqA1 GLU 16 HA 0.03 0.13 0.53 -0.75 4.29 4.22 3bpqA1 GLU 16 HB2 0.07 0.06 0.06 -0.04 2.09 2.24 3bpqA1 GLU 16 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 3bpqA1 GLU 16 HG2 0.03 0.09 0.02 -0.04 2.34 2.44 3bpqA1 GLU 16 HG3 0.04 -0.10 0.02 -0.04 2.34 2.26 3bpqA1 TYR 17 H 0.18 0.43 -0.14 -0.55 8.29 8.21 3bpqA1 TYR 17 HA 0.01 0.05 0.46 -0.75 4.56 4.32 3bpqA1 TYR 17 HB2 0.02 0.04 0.10 -0.04 3.06 3.18 3bpqA1 TYR 17 HB3 0.02 0.03 0.22 -0.04 2.98 3.21 3bpqA1 TYR 17 HD2 0.01 0.02 -0.02 -0.04 7.15 7.13 3bpqA1 TYR 17 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 3bpqA1 GLU 18 H 0.10 0.51 -0.23 -0.55 8.60 8.44 3bpqA1 GLU 18 HA -0.22 0.04 0.40 -0.75 4.29 3.76 3bpqA1 GLU 18 HB2 0.03 0.06 0.17 -0.04 2.09 2.32 3bpqA1 GLU 18 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.92 3bpqA1 GLU 18 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 3bpqA1 GLU 18 HG3 0.20 0.08 0.07 -0.04 2.34 2.64 3bpqA1 LYS 19 H -0.02 0.42 -0.16 -0.55 8.42 8.10 3bpqA1 LYS 19 HA -0.04 0.03 0.51 -0.75 4.32 4.06 3bpqA1 LYS 19 HB2 -0.01 0.03 0.16 -0.04 1.87 2.01 3bpqA1 LYS 19 HB3 -0.01 0.10 0.19 -0.04 1.79 2.02 3bpqA1 LYS 19 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 3bpqA1 LYS 19 HG3 -0.02 -0.00 -0.16 -0.04 1.46 1.24 3bpqA1 LYS 19 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3bpqA1 LYS 19 HD3 -0.03 -0.06 0.14 -0.04 1.68 1.69 3bpqA1 LYS 19 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 3bpqA1 LYS 19 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 3bpqA1 ILE 20 H -0.08 0.50 -0.26 -0.55 8.25 7.87 3bpqA1 ILE 20 HA -0.06 -0.01 0.47 -0.75 4.18 3.83 3bpqA1 ILE 20 HB -0.08 0.12 0.19 -0.04 1.89 2.08 3bpqA1 ILE 20 HG12 -0.03 -0.03 0.02 -0.04 1.49 1.41 3bpqA1 ILE 20 HG13 -0.03 -0.01 0.02 -0.04 1.21 1.15 3bpqA1 ILE 20 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3bpqA1 ILE 20 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 3bpqA1 GLU 21 H -0.26 0.47 -0.16 -0.55 8.60 8.10 3bpqA1 GLU 21 HA -0.16 0.02 0.52 -0.75 4.29 3.92 3bpqA1 GLU 21 HB2 -0.25 0.13 0.17 -0.04 2.09 2.10 3bpqA1 GLU 21 HB3 -0.17 -0.04 0.05 -0.04 1.99 1.79 3bpqA1 GLU 21 HG2 -1.04 0.23 0.03 -0.04 2.34 1.52 3bpqA1 GLU 21 HG3 -0.54 -0.04 0.00 -0.04 2.34 1.72 3bpqA1 GLU 22 H -0.10 0.44 -0.17 -0.55 8.60 8.23 3bpqA1 GLU 22 HA -0.05 0.02 0.53 -0.75 4.29 4.04 3bpqA1 GLU 22 HB2 -0.04 0.00 0.14 -0.04 2.09 2.15 3bpqA1 GLU 22 HB3 -0.05 0.20 0.22 -0.04 1.99 2.33 3bpqA1 GLU 22 HG2 -0.03 0.00 -0.19 -0.04 2.34 2.08 3bpqA1 GLU 22 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 3bpqA1 ILE 23 H -0.05 0.53 -0.03 -0.55 8.25 8.15 3bpqA1 ILE 23 HA -0.03 0.01 0.53 -0.75 4.18 3.94 3bpqA1 ILE 23 HB -0.04 0.16 0.19 -0.04 1.89 2.16 3bpqA1 ILE 23 HG12 -0.03 0.10 0.12 -0.04 1.49 1.64 3bpqA1 ILE 23 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 3bpqA1 ILE 23 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.77 3bpqA1 ILE 23 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.81 3bpqA1 LEU 24 H -0.05 0.58 -0.15 -0.55 8.37 8.20 3bpqA1 LEU 24 HA -0.03 -0.01 0.43 -0.75 4.35 3.99 3bpqA1 LEU 24 HB2 -0.06 0.14 0.25 -0.04 1.64 1.93 3bpqA1 LEU 24 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 3bpqA1 LEU 24 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 3bpqA1 LEU 24 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 3bpqA1 LEU 24 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 3bpqA1 ASP 25 H -0.04 0.50 -0.14 -0.55 8.40 8.18 3bpqA1 ASP 25 HA -0.02 0.03 0.53 -0.75 4.63 4.41 3bpqA1 ASP 25 HB2 -0.03 0.15 0.16 -0.04 2.71 2.95 3bpqA1 ASP 25 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 3bpqA1 ILE 26 H -0.02 0.41 -0.20 -0.55 8.25 7.89 3bpqA1 ILE 26 HA -0.01 0.03 0.45 -0.75 4.18 3.89 3bpqA1 ILE 26 HB -0.02 0.13 0.21 -0.04 1.89 2.17 3bpqA1 ILE 26 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 3bpqA1 ILE 26 HG13 -0.02 0.00 0.06 -0.04 1.21 1.21 3bpqA1 ILE 26 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.77 3bpqA1 ILE 26 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 3bpqA1 GLY 27 H -0.02 0.62 0.03 -0.55 8.43 8.51 3bpqA1 GLY 27 HA2 -0.01 0.01 0.46 -0.51 4.01 3.96 3bpqA1 GLY 27 HA3 -0.02 0.08 0.31 -0.51 4.01 3.88 3bpqA1 LEU 28 H -0.01 0.53 -0.26 -0.55 8.37 8.08 3bpqA1 LEU 28 HA -0.01 0.00 0.43 -0.75 4.35 4.02 3bpqA1 LEU 28 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 3bpqA1 LEU 28 HB3 -0.01 0.11 0.19 -0.04 1.64 1.88 3bpqA1 LEU 28 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 3bpqA1 LEU 28 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 3bpqA1 LEU 28 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 3bpqA1 ALA 29 H -0.01 0.66 -0.01 -0.55 8.40 8.48 3bpqA1 ALA 29 HA -0.01 -0.01 0.55 -0.75 4.34 4.12 3bpqA1 ALA 29 HB3 -0.01 0.04 0.15 -0.04 1.41 1.54 3bpqA1 LYS 30 H -0.01 0.61 -0.15 -0.55 8.42 8.32 3bpqA1 LYS 30 HA -0.01 0.01 0.54 -0.75 4.32 4.11 3bpqA1 LYS 30 HB2 -0.01 0.10 0.13 -0.04 1.87 2.04 3bpqA1 LYS 30 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 3bpqA1 LYS 30 HG2 -0.01 0.33 0.09 -0.04 1.46 1.82 3bpqA1 LYS 30 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 3bpqA1 LYS 30 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3bpqA1 LYS 30 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3bpqA1 LYS 30 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3bpqA1 LYS 30 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3bpqA1 ALA 31 H -0.01 0.61 -0.04 -0.55 8.40 8.42 3bpqA1 ALA 31 HA -0.00 -0.00 0.54 -0.75 4.34 4.12 3bpqA1 ALA 31 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 3bpqA1 MET 32 H -0.01 0.50 -0.18 -0.55 8.47 8.24 3bpqA1 MET 32 HA -0.00 0.03 0.49 -0.75 4.52 4.29 3bpqA1 MET 32 HB2 -0.00 0.16 0.18 -0.04 2.15 2.45 3bpqA1 MET 32 HB3 -0.00 -0.05 0.02 -0.04 2.03 1.95 3bpqA1 MET 32 HG2 -0.00 -0.05 0.02 -0.04 2.63 2.55 3bpqA1 MET 32 HG3 -0.00 0.21 0.06 -0.04 2.56 2.78 3bpqA1 MET 32 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 3bpqA1 GLU 33 H -0.00 0.44 -0.12 -0.55 8.60 8.37 3bpqA1 GLU 33 HA -0.00 0.01 0.44 -0.75 4.29 3.98 3bpqA1 GLU 33 HB2 -0.00 0.15 0.21 -0.04 2.09 2.40 3bpqA1 GLU 33 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.94 3bpqA1 GLU 33 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.31 3bpqA1 GLU 33 HG3 -0.00 0.25 0.10 -0.04 2.34 2.65 3bpqA1 GLU 34 H -0.00 0.39 -0.42 -0.55 8.60 8.02 3bpqA1 GLU 34 HA -0.00 0.01 0.47 -0.75 4.29 4.01 3bpqA1 GLU 34 HB2 -0.00 0.25 0.11 -0.04 2.09 2.40 3bpqA1 GLU 34 HB3 -0.00 -0.08 0.10 -0.04 1.99 1.97 3bpqA1 GLU 34 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 3bpqA1 GLU 34 HG3 -0.00 0.27 0.13 -0.04 2.34 2.69 3bpqA1 THR 35 H -0.00 0.53 -0.48 -0.55 8.28 7.78 3bpqA1 THR 35 HA 0.00 0.10 0.73 -0.75 4.39 4.47 3bpqA1 THR 35 HB 0.00 -0.07 0.17 -0.04 4.32 4.38 3bpqA1 THR 35 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 3bpqA1 LYS 36 H -0.00 0.37 -0.33 -0.55 8.42 7.91 3bpqA1 LYS 36 HA -0.00 0.05 0.26 -0.75 4.32 3.88 3bpqA1 LYS 36 HB2 -0.00 0.19 0.19 -0.04 1.87 2.21 3bpqA1 LYS 36 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 3bpqA1 LYS 36 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.42 3bpqA1 LYS 36 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 3bpqA1 LYS 36 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 3bpqA1 LYS 36 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 3bpqA1 LYS 36 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3bpqA1 LYS 36 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3bpqA1 ASP 37 H -0.00 0.11 -0.26 -0.55 8.40 7.70 3bpqA1 ASP 37 HA 0.00 0.18 0.73 -0.75 4.63 4.78 3bpqA1 ASP 37 HB2 0.00 0.01 0.01 -0.04 2.71 2.69 3bpqA1 ASP 37 HB3 0.00 -0.02 0.11 -0.04 2.70 2.74 3bpqA1 ASP 38 H 0.00 0.38 -0.36 -0.55 8.40 7.87 3bpqA1 ASP 38 HA 0.00 -0.07 0.40 -0.75 4.63 4.21 3bpqA1 ASP 38 HB2 0.00 0.27 0.13 -0.04 2.71 3.07 3bpqA1 ASP 38 HB3 0.00 0.14 -0.06 -0.04 2.70 2.74 3bpqA1 GLU 39 H 0.00 0.05 0.17 -0.55 8.60 8.27 3bpqA1 GLU 39 HA 0.00 0.04 0.62 -0.75 4.29 4.20 3bpqA1 GLU 39 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 3bpqA1 GLU 39 HB3 0.00 -0.04 0.09 -0.04 1.99 2.01 3bpqA1 GLU 39 HG2 0.01 0.01 -0.48 -0.04 2.34 1.83 3bpqA1 GLU 39 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 3bpqA1 LEU 40 H 0.01 0.12 0.16 -0.55 8.37 8.11 3bpqA1 LEU 40 HA 0.01 0.15 0.82 -0.75 4.35 4.58 3bpqA1 LEU 40 HB2 0.01 -0.02 0.14 -0.04 1.64 1.72 3bpqA1 LEU 40 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 3bpqA1 LEU 40 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 3bpqA1 LEU 40 HD13 0.00 0.06 -0.13 -0.04 0.93 0.83 3bpqA1 LEU 40 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 3bpqA1 LEU 41 H 0.02 0.22 0.12 -0.55 8.37 8.18 3bpqA1 LEU 41 HA 0.02 0.12 0.84 -0.75 4.35 4.57 3bpqA1 LEU 41 HB2 0.03 0.01 -0.01 -0.04 1.64 1.63 3bpqA1 LEU 41 HB3 0.03 -0.02 -0.08 -0.04 1.64 1.52 3bpqA1 LEU 41 HG 0.01 0.03 -0.29 -0.04 1.64 1.36 3bpqA1 LEU 41 HD13 0.02 0.02 -0.11 -0.04 0.93 0.81 3bpqA1 LEU 41 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 3bpqA1 THR 42 H 0.03 0.10 0.13 -0.55 8.28 7.99 3bpqA1 THR 42 HA 0.05 0.21 0.67 -0.75 4.39 4.57 3bpqA1 THR 42 HB 0.06 -0.05 0.18 -0.04 4.32 4.46 3bpqA1 THR 42 HG23 0.02 0.05 0.04 -0.04 1.22 1.30 3bpqA1 TYR 43 H 0.16 0.18 0.16 -0.55 8.29 8.24 3bpqA1 TYR 43 HA 0.00 0.16 0.44 -0.75 4.56 4.40 3bpqA1 TYR 43 HB2 0.00 0.05 0.15 -0.04 3.06 3.21 3bpqA1 TYR 43 HB3 0.00 -0.03 0.11 -0.04 2.98 3.02 3bpqA1 TYR 43 HD2 0.00 -0.00 0.03 -0.04 7.15 7.14 3bpqA1 TYR 43 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 3bpqA1 ASP 44 H 0.05 0.08 -0.05 -0.55 8.40 7.93 3bpqA1 ASP 44 HA -0.14 0.12 0.43 -0.75 4.63 4.28 3bpqA1 ASP 44 HB2 -0.00 -0.06 0.06 -0.04 2.71 2.66 3bpqA1 ASP 44 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.68 3bpqA1 GLU 45 H 0.01 -0.01 -0.38 -0.55 8.60 7.68 3bpqA1 GLU 45 HA -0.01 0.10 0.44 -0.75 4.29 4.07 3bpqA1 GLU 45 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 3bpqA1 GLU 45 HB3 0.01 0.09 -0.02 -0.04 1.99 2.02 3bpqA1 GLU 45 HG2 0.00 0.08 0.04 -0.04 2.34 2.41 3bpqA1 GLU 45 HG3 0.01 -0.08 0.03 -0.04 2.34 2.25 3bpqA1 ILE 46 H 0.02 0.34 -0.26 -0.55 8.25 7.80 3bpqA1 ILE 46 HA 0.02 0.09 0.50 -0.75 4.18 4.03 3bpqA1 ILE 46 HB 0.07 0.02 0.01 -0.04 1.89 1.94 3bpqA1 ILE 46 HG12 0.03 0.01 0.10 -0.04 1.49 1.59 3bpqA1 ILE 46 HG13 0.05 -0.02 -0.00 -0.04 1.21 1.20 3bpqA1 ILE 46 HG23 0.16 0.03 0.03 -0.04 0.93 1.11 3bpqA1 ILE 46 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.83 3bpqA1 LYS 47 H -0.08 0.23 -0.27 -0.55 8.42 7.74 3bpqA1 LYS 47 HA -0.04 0.16 0.72 -0.75 4.32 4.40 3bpqA1 LYS 47 HB2 -0.11 -0.04 0.02 -0.04 1.87 1.71 3bpqA1 LYS 47 HB3 -0.15 -0.02 0.04 -0.04 1.79 1.62 3bpqA1 LYS 47 HG2 -0.26 0.28 0.16 -0.04 1.46 1.60 3bpqA1 LYS 47 HG3 -0.16 0.05 0.05 -0.04 1.46 1.36 3bpqA1 LYS 47 HD2 -0.24 -0.02 -0.03 -0.04 1.69 1.37 3bpqA1 LYS 47 HD3 -0.49 -0.01 -0.03 -0.04 1.68 1.11 3bpqA1 LYS 47 HE2 -0.95 -0.02 -0.36 -0.04 2.99 1.62 3bpqA1 LYS 47 HE3 -0.29 -0.06 -0.08 -0.04 2.99 2.52 3bpqA1 GLU 48 H -0.04 0.27 -0.22 -0.55 8.60 8.06 3bpqA1 GLU 48 HA -0.02 0.04 0.14 -0.75 4.29 3.70 3bpqA1 GLU 48 HB2 -0.02 0.16 -0.49 -0.04 2.09 1.71 3bpqA1 GLU 48 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.86 3bpqA1 GLU 48 HG2 -0.01 -0.08 -0.03 -0.04 2.34 2.18 3bpqA1 GLU 48 HG3 -0.01 0.30 -0.18 -0.04 2.34 2.41