============================================================================= 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 5 0.840 60.099 -5.447 -0.461 -99.200 -91.000 TYR 6 0.840 56.591 -2.277 4.200 -99.200 -91.000 TYR 24 0.840 66.187 6.306 -1.062 -99.200 -91.000 TYR 31 0.840 75.035 6.538 2.347 -99.200 -91.000 HIS 32 0.900 74.284 14.757 0.335 -99.200 -91.000 PHE 46 1.000 74.244 3.628 -1.588 -99.200 -91.000 TYR 53 0.840 59.584 5.452 -2.150 -99.200 -91.000 TYR 65 0.840 57.992 -6.547 4.489 -99.200 -91.000 TYR 68 0.840 57.075 -11.323 6.948 -99.200 -91.000 HIS 70 0.900 52.557 -18.423 -2.588 -99.200 -91.000 PHE 73 1.000 47.659 -15.010 6.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqzA4 ALA 1 HA -0.01 -0.05 0.13 -0.75 4.34 3.66 1bqzA4 ALA 1 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1bqzA4 LYS 2 H -0.02 0.02 0.01 -0.55 8.42 7.87 1bqzA4 LYS 2 HA -0.02 0.21 0.74 -0.75 4.32 4.51 1bqzA4 LYS 2 HB2 -0.04 -0.08 0.19 -0.04 1.87 1.90 1bqzA4 LYS 2 HB3 -0.03 0.04 0.03 -0.04 1.79 1.79 1bqzA4 LYS 2 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.27 1bqzA4 LYS 2 HG3 -0.08 -0.02 -0.05 -0.04 1.46 1.26 1bqzA4 LYS 2 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1bqzA4 LYS 2 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1bqzA4 LYS 2 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.83 1bqzA4 LYS 2 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 1bqzA4 GLN 3 H -0.06 0.20 0.14 -0.55 8.47 8.20 1bqzA4 GLN 3 HA -0.04 0.16 0.66 -0.75 4.36 4.39 1bqzA4 GLN 3 HB2 -0.01 0.16 -0.31 -0.04 2.15 1.96 1bqzA4 GLN 3 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.92 1bqzA4 GLN 3 HG2 -0.00 -0.12 -0.31 -0.04 2.40 1.93 1bqzA4 GLN 3 HG3 -0.00 0.07 -0.01 -0.04 2.39 2.40 1bqzA4 GLN 3 HE21 0.01 0.07 -0.11 -0.04 6.97 6.90 1bqzA4 GLN 3 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.57 1bqzA4 ASP 4 H -0.06 0.27 0.05 -0.55 8.40 8.11 1bqzA4 ASP 4 HA -0.46 0.18 0.97 -0.75 4.63 4.56 1bqzA4 ASP 4 HB2 0.13 -0.14 0.04 -0.04 2.71 2.71 1bqzA4 ASP 4 HB3 0.04 0.10 0.03 -0.04 2.70 2.82 1bqzA4 TYR 5 H -1.43 0.30 0.10 -0.55 8.29 6.70 1bqzA4 TYR 5 HA -0.08 0.15 0.42 -0.75 4.56 4.30 1bqzA4 TYR 5 HB2 -0.31 -0.00 0.01 -0.04 3.06 2.72 1bqzA4 TYR 5 HB3 -0.17 0.12 0.04 -0.04 2.98 2.93 1bqzA4 TYR 5 HD2 -0.22 0.01 -0.02 -0.04 7.15 6.87 1bqzA4 TYR 5 HE2 0.04 0.06 0.01 -0.04 6.85 6.92 1bqzA4 TYR 6 H -0.26 0.14 -0.10 -0.55 8.29 7.53 1bqzA4 TYR 6 HA -0.12 0.00 0.20 -0.75 4.56 3.89 1bqzA4 TYR 6 HB2 -0.78 -0.05 -0.06 -0.04 3.06 2.13 1bqzA4 TYR 6 HB3 -0.32 0.06 -0.68 -0.04 2.98 2.00 1bqzA4 TYR 6 HD2 -1.64 -0.05 -0.01 -0.04 7.15 5.41 1bqzA4 TYR 6 HE2 -0.15 -0.07 -0.02 -0.04 6.85 6.57 1bqzA4 GLU 7 H 0.05 -0.03 -1.06 -0.55 8.60 7.01 1bqzA4 GLU 7 HA 0.04 0.21 0.63 -0.75 4.29 4.42 1bqzA4 GLU 7 HB2 0.08 -0.15 0.02 -0.04 2.09 2.00 1bqzA4 GLU 7 HB3 0.03 0.11 0.08 -0.04 1.99 2.17 1bqzA4 GLU 7 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 1bqzA4 GLU 7 HG3 0.05 -0.03 -0.00 -0.04 2.34 2.31 1bqzA4 ILE 8 H 0.01 0.24 0.26 -0.55 8.25 8.21 1bqzA4 ILE 8 HA -0.00 0.04 0.36 -0.75 4.18 3.82 1bqzA4 ILE 8 HB -0.01 -0.03 0.29 -0.04 1.89 2.10 1bqzA4 ILE 8 HG12 0.01 0.04 -0.07 -0.04 1.49 1.42 1bqzA4 ILE 8 HG13 0.01 0.08 -0.53 -0.04 1.21 0.73 1bqzA4 ILE 8 HG23 -0.09 0.02 -0.23 -0.04 0.93 0.58 1bqzA4 ILE 8 HD13 0.09 -0.01 -0.17 -0.04 0.88 0.75 1bqzA4 LEU 9 H -0.02 0.38 -0.23 -0.55 8.37 7.95 1bqzA4 LEU 9 HA -0.03 0.12 0.41 -0.75 4.35 4.10 1bqzA4 LEU 9 HB2 0.02 -0.04 -0.06 -0.04 1.64 1.52 1bqzA4 LEU 9 HB3 0.03 -0.03 -0.00 -0.04 1.64 1.61 1bqzA4 LEU 9 HG -0.14 -0.05 -0.04 -0.04 1.64 1.36 1bqzA4 LEU 9 HD13 -0.06 -0.05 -0.14 -0.04 0.93 0.65 1bqzA4 LEU 9 HD23 -0.25 0.04 -0.18 -0.04 0.89 0.47 1bqzA4 GLY 10 H 0.01 0.07 -0.59 -0.55 8.43 7.37 1bqzA4 GLY 10 HA2 0.01 0.07 0.33 -0.51 4.01 3.91 1bqzA4 GLY 10 HA3 0.01 0.14 0.77 -0.51 4.01 4.42 1bqzA4 VAL 11 H 0.03 0.19 0.14 -0.55 8.24 8.06 1bqzA4 VAL 11 HA 0.01 0.17 0.82 -0.75 4.13 4.38 1bqzA4 VAL 11 HB 0.06 -0.00 0.02 -0.04 2.12 2.15 1bqzA4 VAL 11 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1bqzA4 VAL 11 HG23 0.07 -0.05 -0.10 -0.04 0.95 0.83 1bqzA4 SER 12 H -0.04 0.06 0.15 -0.55 8.46 8.09 1bqzA4 SER 12 HA -0.05 0.20 0.57 -0.75 4.49 4.46 1bqzA4 SER 12 HB2 -0.04 0.14 0.04 -0.04 3.95 4.05 1bqzA4 SER 12 HB3 -0.09 0.01 0.05 -0.04 3.93 3.86 1bqzA4 LYS 13 H -0.12 0.26 0.11 -0.55 8.42 8.11 1bqzA4 LYS 13 HA -1.11 -0.05 0.31 -0.75 4.32 2.71 1bqzA4 LYS 13 HB2 -0.18 0.05 0.02 -0.04 1.87 1.72 1bqzA4 LYS 13 HB3 0.09 0.01 0.09 -0.04 1.79 1.94 1bqzA4 LYS 13 HG2 -0.13 -0.18 -0.01 -0.04 1.46 1.10 1bqzA4 LYS 13 HG3 0.05 0.12 -0.09 -0.04 1.46 1.49 1bqzA4 LYS 13 HD2 0.20 -0.00 0.04 -0.04 1.69 1.88 1bqzA4 LYS 13 HD3 0.04 -0.03 0.05 -0.04 1.68 1.70 1bqzA4 LYS 13 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 1bqzA4 LYS 13 HE3 0.27 0.06 -0.02 -0.04 2.99 3.26 1bqzA4 THR 14 H -0.29 -0.06 -0.78 -0.55 8.28 6.60 1bqzA4 THR 14 HA -0.33 0.20 0.72 -0.75 4.39 4.22 1bqzA4 THR 14 HB -0.10 0.06 0.11 -0.04 4.32 4.35 1bqzA4 THR 14 HG23 -0.09 -0.01 -0.12 -0.04 1.22 0.96 1bqzA4 ALA 15 H -0.42 0.93 -0.30 -0.55 8.40 8.06 1bqzA4 ALA 15 HA -0.07 -0.00 0.32 -0.75 4.34 3.83 1bqzA4 ALA 15 HB3 -0.03 -0.07 0.16 -0.04 1.41 1.44 1bqzA4 GLU 16 H 0.05 0.10 0.09 -0.55 8.60 8.29 1bqzA4 GLU 16 HA 0.05 0.17 0.42 -0.75 4.29 4.17 1bqzA4 GLU 16 HB2 0.01 0.00 -0.46 -0.04 2.09 1.60 1bqzA4 GLU 16 HB3 0.02 -0.23 0.04 -0.04 1.99 1.78 1bqzA4 GLU 16 HG2 0.01 0.03 0.31 -0.04 2.34 2.65 1bqzA4 GLU 16 HG3 -0.01 0.16 0.15 -0.04 2.34 2.61 1bqzA4 GLU 17 H 0.08 0.36 0.14 -0.55 8.60 8.63 1bqzA4 GLU 17 HA 0.17 -0.01 0.36 -0.75 4.29 4.06 1bqzA4 GLU 17 HB2 0.05 0.06 0.06 -0.04 2.09 2.22 1bqzA4 GLU 17 HB3 0.08 0.10 0.05 -0.04 1.99 2.18 1bqzA4 GLU 17 HG2 0.04 -0.04 0.06 -0.04 2.34 2.35 1bqzA4 GLU 17 HG3 0.03 0.05 -0.31 -0.04 2.34 2.06 1bqzA4 ARG 18 H 0.04 0.04 -0.71 -0.55 8.46 7.28 1bqzA4 ARG 18 HA 0.03 0.19 0.61 -0.75 4.34 4.41 1bqzA4 ARG 18 HB2 0.01 0.08 0.02 -0.04 1.90 1.97 1bqzA4 ARG 18 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 1bqzA4 ARG 18 HG2 0.02 -0.07 -0.01 -0.04 1.67 1.57 1bqzA4 ARG 18 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.59 1bqzA4 ARG 18 HD2 0.01 0.04 -0.03 -0.04 3.22 3.19 1bqzA4 ARG 18 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1bqzA4 GLU 19 H 0.05 0.29 0.03 -0.55 8.60 8.42 1bqzA4 GLU 19 HA 0.03 0.23 0.74 -0.75 4.29 4.54 1bqzA4 GLU 19 HB2 0.02 0.03 0.06 -0.04 2.09 2.17 1bqzA4 GLU 19 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 1bqzA4 GLU 19 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 1bqzA4 GLU 19 HG3 0.04 0.01 0.21 -0.04 2.34 2.56 1bqzA4 ILE 20 H 0.09 0.49 -0.02 -0.55 8.25 8.26 1bqzA4 ILE 20 HA 0.10 0.14 0.49 -0.75 4.18 4.15 1bqzA4 ILE 20 HB 0.20 -0.07 0.08 -0.04 1.89 2.07 1bqzA4 ILE 20 HG12 0.10 -0.07 0.01 -0.04 1.49 1.49 1bqzA4 ILE 20 HG13 0.16 -0.11 -0.50 -0.04 1.21 0.73 1bqzA4 ILE 20 HG23 0.09 0.01 -0.16 -0.04 0.93 0.84 1bqzA4 ILE 20 HD13 0.21 0.02 -0.07 -0.04 0.88 1.01 1bqzA4 ARG 21 H 0.19 0.36 -0.06 -0.55 8.46 8.39 1bqzA4 ARG 21 HA 0.40 0.02 0.30 -0.75 4.34 4.31 1bqzA4 ARG 21 HB2 0.04 -0.00 0.07 -0.04 1.90 1.96 1bqzA4 ARG 21 HB3 0.06 0.04 0.21 -0.04 1.80 2.07 1bqzA4 ARG 21 HG2 0.03 0.00 0.19 -0.04 1.67 1.85 1bqzA4 ARG 21 HG3 0.08 -0.38 -0.21 -0.04 1.67 1.12 1bqzA4 ARG 21 HD2 0.03 0.07 -0.17 -0.04 3.22 3.11 1bqzA4 ARG 21 HD3 0.03 -0.05 -0.60 -0.04 3.22 2.56 1bqzA4 LYS 22 H 0.09 -0.06 -1.27 -0.55 8.42 6.62 1bqzA4 LYS 22 HA 0.03 0.05 0.42 -0.75 4.32 4.07 1bqzA4 LYS 22 HB2 0.04 0.35 0.11 -0.04 1.87 2.33 1bqzA4 LYS 22 HB3 0.04 0.15 0.08 -0.04 1.79 2.02 1bqzA4 LYS 22 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1bqzA4 LYS 22 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1bqzA4 LYS 22 HD2 0.01 -0.09 -0.24 -0.04 1.69 1.32 1bqzA4 LYS 22 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 1bqzA4 LYS 22 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1bqzA4 LYS 22 HE3 0.01 0.02 -0.12 -0.04 2.99 2.86 1bqzA4 ALA 23 H 0.07 0.58 -0.00 -0.55 8.40 8.50 1bqzA4 ALA 23 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1bqzA4 ALA 23 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.38 1bqzA4 TYR 24 H 0.21 0.52 -0.31 -0.55 8.29 8.15 1bqzA4 TYR 24 HA -0.02 0.09 0.50 -0.75 4.56 4.38 1bqzA4 TYR 24 HB2 0.01 -0.07 -0.02 -0.04 3.06 2.94 1bqzA4 TYR 24 HB3 0.10 0.09 0.03 -0.04 2.98 3.16 1bqzA4 TYR 24 HD2 0.10 -0.02 0.07 -0.04 7.15 7.25 1bqzA4 TYR 24 HE2 0.11 -0.06 0.06 -0.04 6.85 6.93 1bqzA4 LYS 25 H 0.08 0.31 -0.28 -0.55 8.42 7.97 1bqzA4 LYS 25 HA -0.16 -0.06 0.38 -0.75 4.32 3.72 1bqzA4 LYS 25 HB2 0.01 0.18 0.55 -0.04 1.87 2.57 1bqzA4 LYS 25 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.78 1bqzA4 LYS 25 HG2 -0.05 -0.04 0.02 -0.04 1.46 1.35 1bqzA4 LYS 25 HG3 -0.09 -0.08 0.08 -0.04 1.46 1.33 1bqzA4 LYS 25 HD2 -0.01 0.05 0.09 -0.04 1.69 1.77 1bqzA4 LYS 25 HD3 0.01 -0.09 -0.27 -0.04 1.68 1.28 1bqzA4 LYS 25 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.88 1bqzA4 LYS 25 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1bqzA4 ARG 26 H -0.00 0.96 -0.07 -0.55 8.46 8.80 1bqzA4 ARG 26 HA -0.05 -0.03 0.36 -0.75 4.34 3.87 1bqzA4 ARG 26 HB2 -0.02 0.20 0.20 -0.04 1.90 2.23 1bqzA4 ARG 26 HB3 -0.04 -0.05 0.05 -0.04 1.80 1.72 1bqzA4 ARG 26 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.65 1bqzA4 ARG 26 HG3 0.00 -0.01 -0.08 -0.04 1.67 1.54 1bqzA4 ARG 26 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 1bqzA4 ARG 26 HD3 -0.02 0.00 0.01 -0.04 3.22 3.18 1bqzA4 LEU 27 H -0.05 0.42 -0.11 -0.55 8.37 8.08 1bqzA4 LEU 27 HA -0.28 0.06 0.55 -0.75 4.35 3.92 1bqzA4 LEU 27 HB2 -0.56 -0.06 0.08 -0.04 1.64 1.06 1bqzA4 LEU 27 HB3 -0.16 0.06 0.15 -0.04 1.64 1.65 1bqzA4 LEU 27 HG 0.08 0.18 0.27 -0.04 1.64 2.13 1bqzA4 LEU 27 HD13 -0.15 -0.05 -0.21 -0.04 0.93 0.48 1bqzA4 LEU 27 HD23 0.04 -0.02 0.08 -0.04 0.89 0.95 1bqzA4 ALA 28 H -0.07 0.91 0.04 -0.55 8.40 8.74 1bqzA4 ALA 28 HA -0.02 -0.01 0.44 -0.75 4.34 3.99 1bqzA4 ALA 28 HB3 -0.45 -0.04 0.03 -0.04 1.41 0.90 1bqzA4 MET 29 H -0.13 1.20 0.05 -0.55 8.47 9.05 1bqzA4 MET 29 HA -0.17 -0.02 0.46 -0.75 4.52 4.04 1bqzA4 MET 29 HB2 -0.15 -0.09 0.09 -0.04 2.15 1.96 1bqzA4 MET 29 HB3 -0.11 -0.00 0.14 -0.04 2.03 2.02 1bqzA4 MET 29 HG2 -0.10 0.36 0.22 -0.04 2.63 3.06 1bqzA4 MET 29 HG3 -0.14 -0.03 -0.29 -0.04 2.56 2.05 1bqzA4 MET 29 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.93 1bqzA4 LYS 30 H -0.11 0.24 -0.61 -0.55 8.42 7.39 1bqzA4 LYS 30 HA -0.12 0.07 0.61 -0.75 4.32 4.12 1bqzA4 LYS 30 HB2 -0.08 0.19 0.26 -0.04 1.87 2.20 1bqzA4 LYS 30 HB3 0.09 -0.08 0.06 -0.04 1.79 1.82 1bqzA4 LYS 30 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.40 1bqzA4 LYS 30 HG3 -0.07 -0.04 -0.04 -0.04 1.46 1.27 1bqzA4 LYS 30 HD2 -0.07 -0.02 0.08 -0.04 1.69 1.64 1bqzA4 LYS 30 HD3 -0.07 0.09 0.07 -0.04 1.68 1.73 1bqzA4 LYS 30 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.87 1bqzA4 LYS 30 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1bqzA4 TYR 31 H 0.11 0.24 -0.28 -0.55 8.29 7.81 1bqzA4 TYR 31 HA -0.03 0.05 0.86 -0.75 4.56 4.68 1bqzA4 TYR 31 HB2 -0.17 0.21 0.17 -0.04 3.06 3.23 1bqzA4 TYR 31 HB3 -0.33 -0.15 0.18 -0.04 2.98 2.63 1bqzA4 TYR 31 HD2 -0.90 0.01 -0.43 -0.04 7.15 5.78 1bqzA4 TYR 31 HE2 -0.18 -0.03 -0.05 -0.04 6.85 6.56 1bqzA4 HIS 32 H 0.35 0.22 -0.41 -0.55 8.41 8.02 1bqzA4 HIS 32 HA 0.01 0.01 0.36 -0.75 4.63 4.26 1bqzA4 HIS 32 HB2 -0.01 -0.06 0.18 -0.04 3.26 3.34 1bqzA4 HIS 32 HB3 -0.01 0.19 0.20 -0.04 3.20 3.53 1bqzA4 HIS 32 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.87 1bqzA4 HIS 32 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.59 1bqzA4 PRO 33 HA -0.12 -0.01 0.35 -0.51 4.44 4.15 1bqzA4 PRO 33 HB2 -0.15 0.05 0.21 -0.04 2.28 2.35 1bqzA4 PRO 33 HB3 -0.08 0.01 0.11 -0.04 2.02 2.01 1bqzA4 PRO 33 HG2 -0.26 0.07 0.05 -0.04 2.03 1.84 1bqzA4 PRO 33 HG3 -0.06 0.03 0.08 -0.04 2.03 2.04 1bqzA4 PRO 33 HD2 -0.17 0.16 0.13 -0.04 3.68 3.76 1bqzA4 PRO 33 HD3 0.01 0.10 0.16 -0.04 3.65 3.87 1bqzA4 ASP 34 H -0.20 0.97 -0.23 -0.55 8.40 8.39 1bqzA4 ASP 34 HA -0.16 0.18 0.77 -0.75 4.63 4.67 1bqzA4 ASP 34 HB2 0.07 0.01 -0.03 -0.04 2.71 2.72 1bqzA4 ASP 34 HB3 0.05 -0.01 -0.27 -0.04 2.70 2.43 1bqzA4 ARG 35 H -0.11 0.11 0.23 -0.55 8.46 8.14 1bqzA4 ARG 35 HA -0.07 0.23 0.78 -0.75 4.34 4.52 1bqzA4 ARG 35 HB2 -0.14 -0.04 0.01 -0.04 1.90 1.69 1bqzA4 ARG 35 HB3 -0.16 0.10 -0.15 -0.04 1.80 1.55 1bqzA4 ARG 35 HG2 -0.72 0.06 0.03 -0.04 1.67 1.00 1bqzA4 ARG 35 HG3 -0.27 -0.00 0.23 -0.04 1.67 1.59 1bqzA4 ARG 35 HD2 -0.18 0.07 0.05 -0.04 3.22 3.13 1bqzA4 ARG 35 HD3 -0.08 -0.10 -0.58 -0.04 3.22 2.42 1bqzA4 ASN 36 H -0.07 0.31 0.29 -0.55 8.53 8.51 1bqzA4 ASN 36 HA 0.11 -0.04 0.39 -0.75 4.76 4.47 1bqzA4 ASN 36 HB2 0.01 0.25 0.21 -0.04 2.88 3.30 1bqzA4 ASN 36 HB3 0.06 -0.02 -0.03 -0.04 2.79 2.76 1bqzA4 ASN 36 HD21 0.09 0.25 0.20 -0.04 7.03 7.53 1bqzA4 ASN 36 HD22 0.18 -0.14 0.04 -0.04 7.74 7.78 1bqzA4 GLN 37 H -0.03 0.02 -0.85 -0.55 8.47 7.06 1bqzA4 GLN 37 HA -0.00 0.04 0.33 -0.75 4.36 3.97 1bqzA4 GLN 37 HB2 -0.03 0.07 -0.17 -0.04 2.15 1.98 1bqzA4 GLN 37 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1bqzA4 GLN 37 HG2 -0.03 -0.09 -0.12 -0.04 2.40 2.12 1bqzA4 GLN 37 HG3 -0.06 0.03 -0.32 -0.04 2.39 2.00 1bqzA4 GLN 37 HE21 -0.05 0.05 -0.09 -0.04 6.97 6.85 1bqzA4 GLN 37 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 1bqzA4 GLY 38 H -0.00 0.97 -0.44 -0.55 8.43 8.42 1bqzA4 GLY 38 HA2 0.00 0.19 0.79 -0.51 4.01 4.49 1bqzA4 GLY 38 HA3 -0.00 -0.05 0.28 -0.51 4.01 3.73 1bqzA4 ASP 39 H 0.03 0.50 -0.17 -0.55 8.40 8.21 1bqzA4 ASP 39 HA 0.09 -0.15 0.35 -0.75 4.63 4.17 1bqzA4 ASP 39 HB2 0.02 -0.15 0.01 -0.04 2.71 2.55 1bqzA4 ASP 39 HB3 0.09 0.04 0.19 -0.04 2.70 2.98 1bqzA4 LYS 40 H 0.03 -0.00 0.27 -0.55 8.42 8.17 1bqzA4 LYS 40 HA 0.00 0.22 0.66 -0.75 4.32 4.44 1bqzA4 LYS 40 HB2 0.02 0.10 0.20 -0.04 1.87 2.15 1bqzA4 LYS 40 HB3 0.01 -0.13 0.08 -0.04 1.79 1.70 1bqzA4 LYS 40 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 1bqzA4 LYS 40 HG3 0.00 0.06 0.14 -0.04 1.46 1.61 1bqzA4 LYS 40 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1bqzA4 LYS 40 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 1bqzA4 LYS 40 HE2 0.00 0.06 0.02 -0.04 2.99 3.03 1bqzA4 LYS 40 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1bqzA4 GLU 41 H -0.04 -0.17 0.09 -0.55 8.60 7.93 1bqzA4 GLU 41 HA -0.06 0.13 0.35 -0.75 4.29 3.95 1bqzA4 GLU 41 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.01 1bqzA4 GLU 41 HB3 -0.03 0.35 0.27 -0.04 1.99 2.54 1bqzA4 GLU 41 HG2 -0.01 -0.06 -0.71 -0.04 2.34 1.52 1bqzA4 GLU 41 HG3 -0.03 -0.19 -0.03 -0.04 2.34 2.05 1bqzA4 ALA 42 H -0.08 0.14 0.16 -0.55 8.40 8.08 1bqzA4 ALA 42 HA -0.22 0.11 0.39 -0.75 4.34 3.87 1bqzA4 ALA 42 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 1bqzA4 GLU 43 H -0.31 -0.13 -0.68 -0.55 8.60 6.93 1bqzA4 GLU 43 HA -0.45 0.08 0.31 -0.75 4.29 3.47 1bqzA4 GLU 43 HB2 -0.07 -0.03 0.00 -0.04 2.09 1.95 1bqzA4 GLU 43 HB3 -0.14 -0.01 -0.01 -0.04 1.99 1.79 1bqzA4 GLU 43 HG2 -0.01 0.01 -0.17 -0.04 2.34 2.12 1bqzA4 GLU 43 HG3 0.07 -0.03 -0.02 -0.04 2.34 2.33 1bqzA4 ALA 44 H -0.24 0.30 -0.25 -0.55 8.40 7.66 1bqzA4 ALA 44 HA -0.08 0.02 0.37 -0.75 4.34 3.90 1bqzA4 ALA 44 HB3 -0.10 0.05 0.08 -0.04 1.41 1.40 1bqzA4 LYS 45 H -0.26 0.21 -0.09 -0.55 8.42 7.72 1bqzA4 LYS 45 HA -0.04 -0.04 0.32 -0.75 4.32 3.81 1bqzA4 LYS 45 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.88 1bqzA4 LYS 45 HB3 -0.17 0.18 0.14 -0.04 1.79 1.90 1bqzA4 LYS 45 HG2 0.29 0.05 -0.23 -0.04 1.46 1.52 1bqzA4 LYS 45 HG3 0.06 -0.04 0.08 -0.04 1.46 1.52 1bqzA4 LYS 45 HD2 0.08 -0.01 0.02 -0.04 1.69 1.73 1bqzA4 LYS 45 HD3 0.17 -0.04 0.01 -0.04 1.68 1.79 1bqzA4 LYS 45 HE2 0.21 -0.02 -0.02 -0.04 2.99 3.12 1bqzA4 LYS 45 HE3 0.16 0.04 -0.03 -0.04 2.99 3.12 1bqzA4 PHE 46 H -0.33 0.41 -0.81 -0.55 8.34 7.06 1bqzA4 PHE 46 HA 0.13 0.07 0.50 -0.75 4.62 4.56 1bqzA4 PHE 46 HB2 0.15 0.15 0.25 -0.04 3.15 3.66 1bqzA4 PHE 46 HB3 0.27 -0.03 0.06 -0.04 3.06 3.32 1bqzA4 PHE 46 HD2 0.14 -0.02 -0.17 -0.04 7.28 7.18 1bqzA4 PHE 46 HE2 0.13 -0.04 -0.10 -0.04 7.38 7.32 1bqzA4 PHE 46 HZ 0.09 -0.05 -0.11 -0.04 7.32 7.22 1bqzA4 LYS 47 H 0.14 0.42 0.20 -0.55 8.42 8.62 1bqzA4 LYS 47 HA 0.18 0.08 0.66 -0.75 4.32 4.49 1bqzA4 LYS 47 HB2 0.14 -0.00 0.10 -0.04 1.87 2.06 1bqzA4 LYS 47 HB3 0.13 0.04 0.12 -0.04 1.79 2.04 1bqzA4 LYS 47 HG2 0.02 -0.06 -0.25 -0.04 1.46 1.13 1bqzA4 LYS 47 HG3 0.04 -0.00 -0.04 -0.04 1.46 1.41 1bqzA4 LYS 47 HD2 0.00 0.10 0.27 -0.04 1.69 2.03 1bqzA4 LYS 47 HD3 -0.02 0.03 -0.28 -0.04 1.68 1.36 1bqzA4 LYS 47 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1bqzA4 LYS 47 HE3 -0.04 -0.08 0.01 -0.04 2.99 2.85 1bqzA4 GLU 48 H -0.03 0.91 -0.16 -0.55 8.60 8.76 1bqzA4 GLU 48 HA -0.07 0.00 0.32 -0.75 4.29 3.79 1bqzA4 GLU 48 HB2 -0.06 0.09 0.03 -0.04 2.09 2.12 1bqzA4 GLU 48 HB3 -0.05 -0.06 -0.10 -0.04 1.99 1.74 1bqzA4 GLU 48 HG2 -0.05 -0.01 -0.15 -0.04 2.34 2.08 1bqzA4 GLU 48 HG3 -0.06 -0.12 -0.56 -0.04 2.34 1.56 1bqzA4 ILE 49 H -0.25 0.39 -0.55 -0.55 8.25 7.28 1bqzA4 ILE 49 HA -0.27 -0.06 0.25 -0.75 4.18 3.35 1bqzA4 ILE 49 HB -1.43 0.20 0.11 -0.04 1.89 0.73 1bqzA4 ILE 49 HG12 -0.17 0.12 -0.18 -0.04 1.49 1.22 1bqzA4 ILE 49 HG13 -0.17 -0.04 0.06 -0.04 1.21 1.03 1bqzA4 ILE 49 HG23 -0.48 -0.05 -0.17 -0.04 0.93 0.19 1bqzA4 ILE 49 HD13 -0.03 -0.04 0.24 -0.04 0.88 1.01 1bqzA4 LYS 50 H -0.57 0.27 -0.33 -0.55 8.42 7.24 1bqzA4 LYS 50 HA -0.25 -0.03 0.28 -0.75 4.32 3.56 1bqzA4 LYS 50 HB2 0.14 0.03 0.17 -0.04 1.87 2.17 1bqzA4 LYS 50 HB3 0.04 0.10 0.01 -0.04 1.79 1.90 1bqzA4 LYS 50 HG2 0.57 -0.09 0.07 -0.04 1.46 1.97 1bqzA4 LYS 50 HG3 0.50 0.01 0.05 -0.04 1.46 1.98 1bqzA4 LYS 50 HD2 0.17 0.03 0.01 -0.04 1.69 1.86 1bqzA4 LYS 50 HD3 0.16 -0.02 -0.06 -0.04 1.68 1.72 1bqzA4 LYS 50 HE2 0.16 -0.03 -0.01 -0.04 2.99 3.07 1bqzA4 LYS 50 HE3 0.18 0.01 0.00 -0.04 2.99 3.15 1bqzA4 GLU 51 H -0.21 0.40 -0.82 -0.55 8.60 7.42 1bqzA4 GLU 51 HA -0.13 -0.01 0.34 -0.75 4.29 3.74 1bqzA4 GLU 51 HB2 -0.13 0.10 0.16 -0.04 2.09 2.18 1bqzA4 GLU 51 HB3 -0.19 0.00 0.08 -0.04 1.99 1.84 1bqzA4 GLU 51 HG2 -0.31 -0.12 -0.06 -0.04 2.34 1.81 1bqzA4 GLU 51 HG3 -0.15 -0.02 0.07 -0.04 2.34 2.20 1bqzA4 ALA 52 H -0.37 0.82 -0.18 -0.55 8.40 8.12 1bqzA4 ALA 52 HA -0.29 -0.12 0.29 -0.75 4.34 3.47 1bqzA4 ALA 52 HB3 -0.41 0.02 -0.01 -0.04 1.41 0.97 1bqzA4 TYR 53 H -0.74 0.64 -0.53 -0.55 8.29 7.11 1bqzA4 TYR 53 HA -0.02 -0.18 0.41 -0.75 4.56 4.02 1bqzA4 TYR 53 HB2 -0.02 0.15 0.09 -0.04 3.06 3.24 1bqzA4 TYR 53 HB3 -0.01 -0.02 0.08 -0.04 2.98 2.99 1bqzA4 TYR 53 HD2 0.02 -0.06 0.02 -0.04 7.15 7.09 1bqzA4 TYR 53 HE2 0.13 -0.07 -0.04 -0.04 6.85 6.83 1bqzA4 GLU 54 H -0.10 1.15 -0.06 -0.55 8.60 9.04 1bqzA4 GLU 54 HA -0.03 0.04 0.34 -0.75 4.29 3.89 1bqzA4 GLU 54 HB2 -0.25 -0.06 -0.01 -0.04 2.09 1.73 1bqzA4 GLU 54 HB3 -0.11 -0.06 0.12 -0.04 1.99 1.90 1bqzA4 GLU 54 HG2 -0.05 -0.07 0.15 -0.04 2.34 2.33 1bqzA4 GLU 54 HG3 -0.18 -0.01 0.19 -0.04 2.34 2.30 1bqzA4 VAL 55 H -0.13 0.53 -0.62 -0.55 8.24 7.47 1bqzA4 VAL 55 HA -0.04 -0.04 1.16 -0.75 4.13 4.45 1bqzA4 VAL 55 HB -0.11 -0.22 -0.26 -0.04 2.12 1.49 1bqzA4 VAL 55 HG13 -0.39 0.01 -0.01 -0.04 0.97 0.55 1bqzA4 VAL 55 HG23 -0.64 0.01 -0.10 -0.04 0.95 0.19 1bqzA4 LEU 56 H -0.04 0.43 0.20 -0.55 8.37 8.41 1bqzA4 LEU 56 HA 0.15 0.10 0.41 -0.75 4.35 4.26 1bqzA4 LEU 56 HB2 0.16 -0.04 -0.02 -0.04 1.64 1.69 1bqzA4 LEU 56 HB3 0.21 -0.04 -0.00 -0.04 1.64 1.77 1bqzA4 LEU 56 HG 0.11 0.09 -0.02 -0.04 1.64 1.78 1bqzA4 LEU 56 HD13 0.28 -0.02 -0.16 -0.04 0.93 0.99 1bqzA4 LEU 56 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1bqzA4 THR 57 H 0.12 0.17 0.02 -0.55 8.28 8.04 1bqzA4 THR 57 HA 0.04 0.11 0.68 -0.75 4.39 4.46 1bqzA4 THR 57 HB 0.01 -0.00 0.16 -0.04 4.32 4.44 1bqzA4 THR 57 HG23 0.08 -0.05 0.05 -0.04 1.22 1.26 1bqzA4 ASP 58 H 0.04 0.22 -0.90 -0.55 8.40 7.21 1bqzA4 ASP 58 HA 0.02 0.06 0.67 -0.75 4.63 4.63 1bqzA4 ASP 58 HB2 0.01 0.03 -0.15 -0.04 2.71 2.56 1bqzA4 ASP 58 HB3 -0.01 0.00 0.17 -0.04 2.70 2.82 1bqzA4 SER 59 H 0.02 0.20 0.10 -0.55 8.46 8.23 1bqzA4 SER 59 HA 0.05 0.11 0.39 -0.75 4.49 4.28 1bqzA4 SER 59 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 1bqzA4 SER 59 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 1bqzA4 GLN 60 H 0.01 0.12 -0.75 -0.55 8.47 7.31 1bqzA4 GLN 60 HA 0.02 0.13 0.51 -0.75 4.36 4.27 1bqzA4 GLN 60 HB2 -0.01 0.00 0.12 -0.04 2.15 2.22 1bqzA4 GLN 60 HB3 -0.03 -0.02 0.17 -0.04 2.02 2.09 1bqzA4 GLN 60 HG2 0.01 -0.00 0.01 -0.04 2.40 2.37 1bqzA4 GLN 60 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 1bqzA4 GLN 60 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 1bqzA4 GLN 60 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1bqzA4 LYS 61 H -0.04 0.54 0.15 -0.55 8.42 8.52 1bqzA4 LYS 61 HA 0.05 0.09 0.50 -0.75 4.32 4.20 1bqzA4 LYS 61 HB2 -0.17 0.13 -0.36 -0.04 1.87 1.43 1bqzA4 LYS 61 HB3 -0.19 -0.07 -0.05 -0.04 1.79 1.44 1bqzA4 LYS 61 HG2 -0.39 0.03 -0.14 -0.04 1.46 0.92 1bqzA4 LYS 61 HG3 -0.59 -0.01 -0.03 -0.04 1.46 0.79 1bqzA4 LYS 61 HD2 -0.05 0.02 -0.15 -0.04 1.69 1.47 1bqzA4 LYS 61 HD3 -0.08 -0.06 -0.09 -0.04 1.68 1.41 1bqzA4 LYS 61 HE2 -0.18 0.00 -0.04 -0.04 2.99 2.73 1bqzA4 LYS 61 HE3 -0.06 0.04 -0.05 -0.04 2.99 2.87 1bqzA4 ARG 62 H 0.04 0.44 0.07 -0.55 8.46 8.46 1bqzA4 ARG 62 HA 0.32 -0.00 0.41 -0.75 4.34 4.31 1bqzA4 ARG 62 HB2 0.20 0.01 -0.01 -0.04 1.90 2.06 1bqzA4 ARG 62 HB3 0.15 -0.05 -0.25 -0.04 1.80 1.62 1bqzA4 ARG 62 HG2 0.07 0.60 0.13 -0.04 1.67 2.42 1bqzA4 ARG 62 HG3 0.09 -0.16 -0.08 -0.04 1.67 1.47 1bqzA4 ARG 62 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.16 1bqzA4 ARG 62 HD3 0.09 -0.04 -0.13 -0.04 3.22 3.10 1bqzA4 ALA 63 H 0.10 0.14 -0.77 -0.55 8.40 7.32 1bqzA4 ALA 63 HA 0.11 0.10 0.55 -0.75 4.34 4.34 1bqzA4 ALA 63 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 1bqzA4 ALA 64 H 0.12 0.09 -0.34 -0.55 8.40 7.72 1bqzA4 ALA 64 HA 0.10 0.08 0.53 -0.75 4.34 4.30 1bqzA4 ALA 64 HB3 0.10 0.07 0.16 -0.04 1.41 1.70 1bqzA4 TYR 65 H 0.27 1.14 0.18 -0.55 8.29 9.33 1bqzA4 TYR 65 HA -0.15 0.01 0.46 -0.75 4.56 4.12 1bqzA4 TYR 65 HB2 0.17 0.07 0.17 -0.04 3.06 3.43 1bqzA4 TYR 65 HB3 0.32 0.04 0.17 -0.04 2.98 3.47 1bqzA4 TYR 65 HD2 -0.26 0.05 -0.15 -0.04 7.15 6.75 1bqzA4 TYR 65 HE2 -0.34 -0.14 0.03 -0.04 6.85 6.36 1bqzA4 ASP 66 H 0.30 0.38 -0.12 -0.55 8.40 8.41 1bqzA4 ASP 66 HA 0.20 -0.03 0.31 -0.75 4.63 4.35 1bqzA4 ASP 66 HB2 0.13 -0.05 0.09 -0.04 2.71 2.84 1bqzA4 ASP 66 HB3 0.16 0.35 0.24 -0.04 2.70 3.41 1bqzA4 GLN 67 H 0.16 0.08 -1.11 -0.55 8.47 7.05 1bqzA4 GLN 67 HA 0.30 0.15 0.78 -0.75 4.36 4.83 1bqzA4 GLN 67 HB2 0.18 0.02 0.02 -0.04 2.15 2.33 1bqzA4 GLN 67 HB3 0.33 -0.03 0.11 -0.04 2.02 2.38 1bqzA4 GLN 67 HG2 0.33 0.04 -0.26 -0.04 2.40 2.47 1bqzA4 GLN 67 HG3 0.18 0.10 -0.13 -0.04 2.39 2.50 1bqzA4 GLN 67 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.89 1bqzA4 GLN 67 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.56 1bqzA4 TYR 68 H -0.04 0.88 0.01 -0.55 8.29 8.58 1bqzA4 TYR 68 HA -0.19 -0.11 0.42 -0.75 4.56 3.92 1bqzA4 TYR 68 HB2 -0.09 0.13 -0.51 -0.04 3.06 2.55 1bqzA4 TYR 68 HB3 -0.12 -0.10 0.23 -0.04 2.98 2.95 1bqzA4 TYR 68 HD2 -0.10 0.03 -0.09 -0.04 7.15 6.95 1bqzA4 TYR 68 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.71 1bqzA4 GLY 69 H 0.05 0.46 -0.33 -0.55 8.43 8.08 1bqzA4 GLY 69 HA2 0.06 -0.03 0.33 -0.51 4.01 3.87 1bqzA4 GLY 69 HA3 -0.03 0.12 0.82 -0.51 4.01 4.42 1bqzA4 HIS 70 H 0.04 0.16 0.15 -0.55 8.41 8.22 1bqzA4 HIS 70 HA 0.11 0.20 0.56 -0.75 4.63 4.74 1bqzA4 HIS 70 HB2 0.06 -0.03 0.14 -0.04 3.26 3.39 1bqzA4 HIS 70 HB3 0.05 0.04 0.10 -0.04 3.20 3.35 1bqzA4 HIS 70 HD2 0.03 -0.00 0.06 -0.04 6.97 7.01 1bqzA4 HIS 70 HE1 0.02 0.03 -0.04 -0.04 7.75 7.72 1bqzA4 ALA 71 H -0.26 0.14 -0.61 -0.55 8.40 7.12 1bqzA4 ALA 71 HA -0.17 0.10 0.56 -0.75 4.34 4.08 1bqzA4 ALA 71 HB3 -0.21 0.03 0.05 -0.04 1.41 1.25 1bqzA4 ALA 72 H -0.06 0.31 -0.17 -0.55 8.40 7.92 1bqzA4 ALA 72 HA -0.19 0.08 0.52 -0.75 4.34 3.99 1bqzA4 ALA 72 HB3 -0.22 0.05 0.04 -0.04 1.41 1.24 1bqzA4 PHE 73 H 0.08 -0.15 -0.47 -0.55 8.34 7.25 1bqzA4 PHE 73 HA 0.03 0.15 0.77 -0.75 4.62 4.82 1bqzA4 PHE 73 HB2 0.05 -0.06 -0.01 -0.04 3.15 3.10 1bqzA4 PHE 73 HB3 0.05 0.09 -0.03 -0.04 3.06 3.13 1bqzA4 PHE 73 HD2 0.04 -0.01 0.04 -0.04 7.28 7.31 1bqzA4 PHE 73 HE2 0.04 -0.02 0.00 -0.04 7.38 7.36 1bqzA4 PHE 73 HZ 0.03 -0.05 0.00 -0.04 7.32 7.26 1bqzA4 GLU 74 H 0.20 -0.12 -0.01 -0.55 8.60 8.13 1bqzA4 GLU 74 HA 0.27 0.07 0.51 -0.75 4.29 4.40 1bqzA4 GLU 74 HB2 0.12 0.25 0.09 -0.04 2.09 2.50 1bqzA4 GLU 74 HB3 0.12 -0.17 0.14 -0.04 1.99 2.04 1bqzA4 GLU 74 HG2 0.11 0.17 -0.08 -0.04 2.34 2.49 1bqzA4 GLU 74 HG3 0.09 0.05 -0.63 -0.04 2.34 1.81 1bqzA4 GLN 75 H 0.08 0.05 0.19 -0.55 8.47 8.25 1bqzA4 GLN 75 HA 0.05 0.10 0.54 -0.75 4.36 4.30 1bqzA4 GLN 75 HB2 -0.00 -0.09 0.21 -0.04 2.15 2.22 1bqzA4 GLN 75 HB3 0.01 0.16 0.02 -0.04 2.02 2.16 1bqzA4 GLN 75 HG2 0.02 0.03 0.03 -0.04 2.40 2.43 1bqzA4 GLN 75 HG3 -0.03 -0.05 0.03 -0.04 2.39 2.30 1bqzA4 GLN 75 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.88 1bqzA4 GLN 75 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 1bqzA4 GLY 76 H 0.05 -0.07 0.04 -0.55 8.43 7.89 1bqzA4 GLY 76 HA2 0.03 -0.01 0.28 -0.51 4.01 3.80 1bqzA4 GLY 76 HA3 0.03 0.15 0.40 -0.51 4.01 4.08 1bqzA4 GLY 77 H 0.02 0.16 0.07 -0.55 8.43 8.13 1bqzA4 GLY 77 HA2 0.01 0.05 0.18 -0.51 4.01 3.73 1bqzA4 GLY 77 HA3 0.01 0.25 0.71 -0.51 4.01 4.47