============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 2 0.900 -7.078 0.669 3.765 -99.200 -91.000 PHE 3 1.000 -8.923 -0.786 12.739 -99.200 -91.000 PHE 4 1.000 -15.285 -4.187 9.740 -99.200 -91.000 TRP 14 1.040 -28.594 -21.461 25.128 -99.200 -91.000 TRP6 14 1.020 -29.471 -23.361 24.012 -99.200 -91.000 PHE 15 1.000 -34.792 -15.072 25.637 -99.200 -91.000 TRP 28 1.040 -35.725 -11.335 14.179 -99.200 -91.000 TRP6 28 1.020 -34.933 -11.342 16.410 -99.200 -91.000 TYR 51 0.840 -32.494 -14.052 10.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dz5B1 ALA 4 HA -0.17 -0.10 0.22 -0.75 4.34 3.53 3dz5B1 ALA 4 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.32 3dz5B1 HIS 5 H -0.51 0.07 0.10 -0.55 8.41 7.52 3dz5B1 HIS 5 HA 0.09 0.16 0.81 -0.75 4.63 4.95 3dz5B1 HIS 5 HB2 0.05 0.00 -0.01 -0.04 3.26 3.27 3dz5B1 HIS 5 HB3 0.05 0.02 0.05 -0.04 3.20 3.27 3dz5B1 HIS 5 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 3dz5B1 HIS 5 HE1 0.03 -0.01 0.03 -0.04 7.75 7.76 3dz5B1 PHE 6 H 0.25 0.28 0.20 -0.55 8.34 8.52 3dz5B1 PHE 6 HA 0.14 0.11 0.66 -0.75 4.62 4.78 3dz5B1 PHE 6 HB2 0.06 0.08 -0.18 -0.04 3.15 3.07 3dz5B1 PHE 6 HB3 0.05 0.02 -0.03 -0.04 3.06 3.06 3dz5B1 PHE 6 HD2 0.03 0.03 -0.11 -0.04 7.28 7.18 3dz5B1 PHE 6 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 3dz5B1 PHE 6 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 3dz5B1 PHE 7 H -0.84 0.26 0.12 -0.55 8.34 7.33 3dz5B1 PHE 7 HA -0.27 0.16 0.74 -0.75 4.62 4.50 3dz5B1 PHE 7 HB2 -0.16 0.03 -0.15 -0.04 3.15 2.84 3dz5B1 PHE 7 HB3 -0.24 -0.04 0.01 -0.04 3.06 2.75 3dz5B1 PHE 7 HD2 -0.11 -0.04 -0.23 -0.04 7.28 6.85 3dz5B1 PHE 7 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 3dz5B1 PHE 7 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.23 3dz5B1 GLU 8 H -0.78 0.22 0.07 -0.55 8.60 7.56 3dz5B1 GLU 8 HA -0.24 0.04 0.70 -0.75 4.29 4.03 3dz5B1 GLU 8 HB2 0.06 -0.00 0.08 -0.04 2.09 2.19 3dz5B1 GLU 8 HB3 -0.26 0.06 0.19 -0.04 1.99 1.94 3dz5B1 GLU 8 HG2 -0.01 0.04 0.01 -0.04 2.34 2.33 3dz5B1 GLU 8 HG3 -0.05 0.05 -0.13 -0.04 2.34 2.17 3dz5B1 GLY 9 H -0.04 0.19 0.18 -0.55 8.43 8.21 3dz5B1 GLY 9 HA2 0.23 0.08 0.39 -0.51 4.01 4.20 3dz5B1 GLY 9 HA3 0.07 -0.00 0.30 -0.51 4.01 3.87 3dz5B1 THR 10 H 0.01 -0.02 -0.09 -0.55 8.28 7.63 3dz5B1 THR 10 HA 0.02 -0.03 0.33 -0.75 4.39 3.95 3dz5B1 THR 10 HB 0.01 -0.00 0.03 -0.04 4.32 4.31 3dz5B1 THR 10 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 3dz5B1 GLU 11 H 0.01 0.04 0.18 -0.55 8.60 8.29 3dz5B1 GLU 11 HA 0.00 0.23 0.76 -0.75 4.29 4.53 3dz5B1 GLU 11 HB2 0.01 -0.08 -0.04 -0.04 2.09 1.94 3dz5B1 GLU 11 HB3 0.01 0.07 -0.00 -0.04 1.99 2.02 3dz5B1 GLU 11 HG2 0.03 -0.03 0.02 -0.04 2.34 2.31 3dz5B1 GLU 11 HG3 0.04 0.23 -0.02 -0.04 2.34 2.54 3dz5B1 LYS 12 H -0.00 0.22 0.16 -0.55 8.42 8.25 3dz5B1 LYS 12 HA 0.00 0.08 0.65 -0.75 4.32 4.30 3dz5B1 LYS 12 HB2 -0.00 0.00 0.14 -0.04 1.87 1.98 3dz5B1 LYS 12 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 3dz5B1 LYS 12 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 3dz5B1 LYS 12 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.42 3dz5B1 LYS 12 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 3dz5B1 LYS 12 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.62 3dz5B1 LYS 12 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3dz5B1 LYS 12 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3dz5B1 LEU 13 H 0.01 0.20 0.11 -0.55 8.37 8.14 3dz5B1 LEU 13 HA -0.00 0.18 0.98 -0.75 4.35 4.75 3dz5B1 LEU 13 HB2 0.01 0.02 -0.12 -0.04 1.64 1.50 3dz5B1 LEU 13 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 3dz5B1 LEU 13 HG 0.01 -0.03 -0.30 -0.04 1.64 1.29 3dz5B1 LEU 13 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3dz5B1 LEU 13 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 3dz5B1 LEU 14 H -0.01 0.26 0.11 -0.55 8.37 8.18 3dz5B1 LEU 14 HA 0.01 0.16 0.89 -0.75 4.35 4.66 3dz5B1 LEU 14 HB2 0.00 0.03 -0.11 -0.04 1.64 1.52 3dz5B1 LEU 14 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 3dz5B1 LEU 14 HG 0.01 -0.04 -0.33 -0.04 1.64 1.23 3dz5B1 LEU 14 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3dz5B1 LEU 14 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 3dz5B1 GLU 15 H 0.02 0.27 0.08 -0.55 8.60 8.43 3dz5B1 GLU 15 HA -0.03 0.15 0.83 -0.75 4.29 4.49 3dz5B1 GLU 15 HB2 0.03 0.03 -0.11 -0.04 2.09 2.00 3dz5B1 GLU 15 HB3 0.08 -0.00 0.06 -0.04 1.99 2.09 3dz5B1 GLU 15 HG2 0.19 -0.03 -0.36 -0.04 2.34 2.09 3dz5B1 GLU 15 HG3 -0.07 0.02 -0.05 -0.04 2.34 2.19 3dz5B1 VAL 16 H -0.07 0.24 0.08 -0.55 8.24 7.94 3dz5B1 VAL 16 HA -0.00 0.21 1.03 -0.75 4.13 4.62 3dz5B1 VAL 16 HB -0.06 -0.02 0.02 -0.04 2.12 2.02 3dz5B1 VAL 16 HG13 -0.58 0.00 -0.18 -0.04 0.97 0.17 3dz5B1 VAL 16 HG23 -0.04 0.00 -0.22 -0.04 0.95 0.65 3dz5B1 TRP 17 H 0.18 0.23 0.13 -0.55 7.97 7.96 3dz5B1 TRP 17 HA 0.04 0.11 0.82 -0.75 4.62 4.84 3dz5B1 TRP 17 HB2 -0.04 -0.01 0.13 -0.04 3.23 3.28 3dz5B1 TRP 17 HB3 0.00 0.08 0.01 -0.04 3.23 3.28 3dz5B1 TRP 17 HD1 -0.02 0.00 -0.17 -0.04 7.22 6.99 3dz5B1 TRP 17 HE1 0.00 0.00 -0.08 -0.04 10.20 10.08 3dz5B1 TRP 17 HE3 0.04 0.04 0.02 -0.04 7.59 7.65 3dz5B1 TRP 17 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 3dz5B1 TRP 17 HZ3 0.03 0.01 0.01 -0.04 7.13 7.14 3dz5B1 TRP 17 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16 3dz5B1 PHE 18 H 0.34 0.13 0.03 -0.55 8.34 8.28 3dz5B1 PHE 18 HA 0.10 0.28 0.72 -0.75 4.62 4.96 3dz5B1 PHE 18 HB2 0.05 -0.01 0.06 -0.04 3.15 3.21 3dz5B1 PHE 18 HB3 0.05 0.03 0.05 -0.04 3.06 3.15 3dz5B1 PHE 18 HD2 0.02 0.02 -0.06 -0.04 7.28 7.22 3dz5B1 PHE 18 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 3dz5B1 PHE 18 HZ 0.04 0.02 -0.06 -0.04 7.32 7.27 3dz5B1 GLY 28 HA2 -0.02 -0.10 0.21 -0.51 4.01 3.59 3dz5B1 GLY 28 HA3 -0.01 0.02 0.22 -0.51 4.01 3.72 3dz5B1 SER 29 H -0.03 0.06 0.15 -0.55 8.46 8.10 3dz5B1 SER 29 HA -0.01 0.24 0.79 -0.75 4.49 4.76 3dz5B1 SER 29 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 3dz5B1 SER 29 HB3 -0.02 0.06 0.06 -0.04 3.93 3.98 3dz5B1 GLY 30 H -0.02 0.03 0.12 -0.55 8.43 8.02 3dz5B1 GLY 30 HA2 0.00 -0.01 0.62 -0.51 4.01 4.11 3dz5B1 GLY 30 HA3 0.01 0.15 0.53 -0.51 4.01 4.19 3dz5B1 ASP 31 H -0.02 0.09 -0.20 -0.55 8.40 7.71 3dz5B1 ASP 31 HA 0.01 0.13 0.69 -0.75 4.63 4.70 3dz5B1 ASP 31 HB2 0.01 0.21 -0.38 -0.04 2.71 2.51 3dz5B1 ASP 31 HB3 0.01 -0.05 -0.05 -0.04 2.70 2.56 3dz5B1 LEU 32 H -0.00 0.24 0.11 -0.55 8.37 8.18 3dz5B1 LEU 32 HA -0.04 0.08 0.41 -0.75 4.35 4.05 3dz5B1 LEU 32 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 3dz5B1 LEU 32 HB3 0.14 0.06 0.06 -0.04 1.64 1.85 3dz5B1 LEU 32 HG -0.07 -0.04 0.04 -0.04 1.64 1.52 3dz5B1 LEU 32 HD13 0.08 0.02 0.04 -0.04 0.93 1.03 3dz5B1 LEU 32 HD23 -0.31 0.01 0.00 -0.04 0.89 0.55 3dz5B1 ARG 33 H 0.05 0.09 -0.27 -0.55 8.46 7.77 3dz5B1 ARG 33 HA 0.18 0.13 0.36 -0.75 4.34 4.25 3dz5B1 ARG 33 HB2 0.05 0.02 -0.03 -0.04 1.90 1.90 3dz5B1 ARG 33 HB3 0.08 0.04 0.05 -0.04 1.80 1.93 3dz5B1 ARG 33 HG2 0.09 -0.00 -0.01 -0.04 1.67 1.71 3dz5B1 ARG 33 HG3 0.06 -0.12 0.02 -0.04 1.67 1.59 3dz5B1 ARG 33 HD2 0.04 0.04 -0.11 -0.04 3.22 3.15 3dz5B1 ARG 33 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 3dz5B1 THR 34 H 0.02 0.24 -0.72 -0.55 8.28 7.26 3dz5B1 THR 34 HA 0.01 0.07 0.39 -0.75 4.39 4.09 3dz5B1 THR 34 HB -0.03 0.14 0.10 -0.04 4.32 4.49 3dz5B1 THR 34 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.04 3dz5B1 ILE 35 H -0.03 0.38 -0.15 -0.55 8.25 7.90 3dz5B1 ILE 35 HA -0.23 0.02 0.41 -0.75 4.18 3.63 3dz5B1 ILE 35 HB -0.24 0.07 0.13 -0.04 1.89 1.81 3dz5B1 ILE 35 HG12 -0.30 -0.03 0.04 -0.04 1.49 1.16 3dz5B1 ILE 35 HG13 -0.14 -0.04 0.14 -0.04 1.21 1.12 3dz5B1 ILE 35 HG23 -1.23 0.00 -0.12 -0.04 0.93 -0.46 3dz5B1 ILE 35 HD13 -0.21 -0.01 0.05 -0.04 0.88 0.66 3dz5B1 PRO 36 HA -0.01 0.13 0.44 -0.51 4.44 4.50 3dz5B1 PRO 36 HB2 -0.10 -0.17 0.04 -0.04 2.28 2.02 3dz5B1 PRO 36 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 3dz5B1 PRO 36 HG2 -0.09 0.02 0.11 -0.04 2.03 2.03 3dz5B1 PRO 36 HG3 -0.07 0.18 0.15 -0.04 2.03 2.26 3dz5B1 PRO 36 HD2 -0.24 -0.01 0.21 -0.04 3.68 3.60 3dz5B1 PRO 36 HD3 -0.16 0.21 0.32 -0.04 3.65 3.97 3dz5B1 ARG 37 H 0.08 0.21 0.18 -0.55 8.46 8.38 3dz5B1 ARG 37 HA 0.40 0.12 0.41 -0.75 4.34 4.51 3dz5B1 ARG 37 HB2 0.22 0.09 0.12 -0.04 1.90 2.29 3dz5B1 ARG 37 HB3 0.11 -0.01 0.16 -0.04 1.80 2.02 3dz5B1 ARG 37 HG2 0.11 0.05 -0.03 -0.04 1.67 1.77 3dz5B1 ARG 37 HG3 0.12 -0.01 -0.31 -0.04 1.67 1.43 3dz5B1 ARG 37 HD2 0.27 -0.10 0.09 -0.04 3.22 3.43 3dz5B1 ARG 37 HD3 0.28 0.04 0.00 -0.04 3.22 3.50 3dz5B1 SER 38 H 0.02 0.14 -0.13 -0.55 8.46 7.94 3dz5B1 SER 38 HA 0.04 0.10 0.42 -0.75 4.49 4.29 3dz5B1 SER 38 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 3dz5B1 SER 38 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 3dz5B1 GLU 39 H -0.13 0.29 -0.45 -0.55 8.60 7.77 3dz5B1 GLU 39 HA -0.11 0.08 0.56 -0.75 4.29 4.06 3dz5B1 GLU 39 HB2 -0.49 0.28 0.07 -0.04 2.09 1.92 3dz5B1 GLU 39 HB3 -0.38 -0.01 0.02 -0.04 1.99 1.58 3dz5B1 GLU 39 HG2 -0.15 -0.11 -0.02 -0.04 2.34 2.02 3dz5B1 GLU 39 HG3 -0.23 0.04 0.05 -0.04 2.34 2.16 3dz5B1 TRP 40 H -0.04 0.30 -0.14 -0.55 7.97 7.55 3dz5B1 TRP 40 HA -0.07 0.05 0.40 -0.75 4.62 4.25 3dz5B1 TRP 40 HB2 -0.05 0.13 0.19 -0.04 3.23 3.47 3dz5B1 TRP 40 HB3 -0.15 -0.03 0.00 -0.04 3.23 3.01 3dz5B1 TRP 40 HD1 0.00 -0.08 -0.13 -0.04 7.22 6.96 3dz5B1 TRP 40 HE1 -0.03 0.10 -0.08 -0.04 10.20 10.15 3dz5B1 TRP 40 HE3 -0.10 -0.03 0.00 -0.04 7.59 7.41 3dz5B1 TRP 40 HZ2 -0.09 0.03 -0.03 -0.04 7.44 7.32 3dz5B1 TRP 40 HZ3 -0.07 -0.00 -0.04 -0.04 7.13 6.98 3dz5B1 TRP 40 HH2 -0.08 -0.03 -0.02 -0.04 7.19 7.02 3dz5B1 ASP 41 H 0.16 0.46 -0.12 -0.55 8.40 8.36 3dz5B1 ASP 41 HA 0.10 0.01 0.35 -0.75 4.63 4.33 3dz5B1 ASP 41 HB2 0.06 0.09 0.13 -0.04 2.71 2.94 3dz5B1 ASP 41 HB3 0.06 0.01 0.03 -0.04 2.70 2.75 3dz5B1 ILE 42 H 0.04 0.31 -0.33 -0.55 8.25 7.72 3dz5B1 ILE 42 HA 0.02 0.05 0.46 -0.75 4.18 3.96 3dz5B1 ILE 42 HB -0.01 0.07 0.20 -0.04 1.89 2.10 3dz5B1 ILE 42 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 3dz5B1 ILE 42 HG13 0.00 0.16 0.13 -0.04 1.21 1.47 3dz5B1 ILE 42 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3dz5B1 ILE 42 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.81 3dz5B1 LEU 43 H 0.05 0.54 -0.05 -0.55 8.37 8.37 3dz5B1 LEU 43 HA 0.05 -0.00 0.38 -0.75 4.35 4.02 3dz5B1 LEU 43 HB2 0.06 -0.01 0.13 -0.04 1.64 1.77 3dz5B1 LEU 43 HB3 0.22 0.10 0.17 -0.04 1.64 2.10 3dz5B1 LEU 43 HG 0.10 -0.03 0.02 -0.04 1.64 1.68 3dz5B1 LEU 43 HD13 0.27 -0.01 -0.02 -0.04 0.93 1.12 3dz5B1 LEU 43 HD23 0.17 -0.00 -0.31 -0.04 0.89 0.70 3dz5B1 LEU 44 H 0.10 0.57 -0.28 -0.55 8.37 8.22 3dz5B1 LEU 44 HA 0.04 0.01 0.54 -0.75 4.35 4.18 3dz5B1 LEU 44 HB2 0.06 0.07 0.09 -0.04 1.64 1.82 3dz5B1 LEU 44 HB3 0.03 0.04 -0.04 -0.04 1.64 1.63 3dz5B1 LEU 44 HG 0.09 0.16 0.01 -0.04 1.64 1.85 3dz5B1 LEU 44 HD13 -0.04 -0.05 -0.17 -0.04 0.93 0.63 3dz5B1 LEU 44 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 3dz5B1 LYS 45 H 0.04 0.45 -0.26 -0.55 8.42 8.09 3dz5B1 LYS 45 HA 0.03 0.05 0.57 -0.75 4.32 4.21 3dz5B1 LYS 45 HB2 0.02 0.21 0.25 -0.04 1.87 2.32 3dz5B1 LYS 45 HB3 0.02 -0.06 0.03 -0.04 1.79 1.73 3dz5B1 LYS 45 HG2 0.02 -0.05 0.08 -0.04 1.46 1.47 3dz5B1 LYS 45 HG3 0.03 0.23 0.13 -0.04 1.46 1.81 3dz5B1 LYS 45 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 3dz5B1 LYS 45 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 3dz5B1 LYS 45 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3dz5B1 LYS 45 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 3dz5B1 ASP 46 H 0.03 0.32 -0.13 -0.55 8.40 8.07 3dz5B1 ASP 46 HA 0.02 0.04 0.43 -0.75 4.63 4.36 3dz5B1 ASP 46 HB2 0.03 0.20 0.13 -0.04 2.71 3.03 3dz5B1 ASP 46 HB3 0.02 -0.03 0.01 -0.04 2.70 2.65 3dz5B1 VAL 47 H 0.03 0.14 -0.41 -0.55 8.24 7.45 3dz5B1 VAL 47 HA 0.02 0.04 0.49 -0.75 4.13 3.92 3dz5B1 VAL 47 HB 0.02 0.11 0.06 -0.04 2.12 2.27 3dz5B1 VAL 47 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 3dz5B1 VAL 47 HG23 0.03 0.03 0.02 -0.04 0.95 0.98 3dz5B1 GLN 48 H 0.02 0.27 -0.28 -0.55 8.47 7.94 3dz5B1 GLN 48 HA 0.02 0.06 0.36 -0.75 4.36 4.05 3dz5B1 GLN 48 HB2 0.02 0.22 0.46 -0.04 2.15 2.81 3dz5B1 GLN 48 HB3 0.02 -0.13 0.23 -0.04 2.02 2.10 3dz5B1 GLN 48 HG2 0.02 0.03 -0.02 -0.04 2.40 2.39 3dz5B1 GLN 48 HG3 0.01 0.13 -0.50 -0.04 2.39 2.00 3dz5B1 GLN 48 HE21 0.01 -0.07 0.01 -0.04 6.97 6.88 3dz5B1 GLN 48 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 3dz5B1 CYS 49 H 0.02 0.56 0.26 -0.55 8.50 8.80 3dz5B1 CYS 49 HA 0.03 0.10 0.57 -0.75 4.58 4.53 3dz5B1 CYS 49 HB2 0.03 0.01 -0.05 -0.04 2.97 2.92 3dz5B1 CYS 49 HB3 0.03 0.11 -0.25 -0.04 2.97 2.81 3dz5B1 SER 50 H 0.02 0.47 0.33 -0.55 8.46 8.74 3dz5B1 SER 50 HA 0.03 0.12 0.70 -0.75 4.49 4.58 3dz5B1 SER 50 HB2 0.03 0.00 0.04 -0.04 3.95 3.99 3dz5B1 SER 50 HB3 0.03 0.09 -0.16 -0.04 3.93 3.84 3dz5B1 ILE 51 H 0.05 0.14 0.12 -0.55 8.25 8.01 3dz5B1 ILE 51 HA 0.06 0.17 0.63 -0.75 4.18 4.29 3dz5B1 ILE 51 HB 0.11 -0.02 0.14 -0.04 1.89 2.07 3dz5B1 ILE 51 HG12 0.09 0.02 -0.06 -0.04 1.49 1.50 3dz5B1 ILE 51 HG13 0.03 -0.04 -0.04 -0.04 1.21 1.13 3dz5B1 ILE 51 HG23 0.17 0.00 -0.17 -0.04 0.93 0.89 3dz5B1 ILE 51 HD13 0.13 -0.00 -0.05 -0.04 0.88 0.91 3dz5B1 ILE 52 H 0.03 0.70 0.46 -0.55 8.25 8.89 3dz5B1 ILE 52 HA 0.02 0.19 0.90 -0.75 4.18 4.54 3dz5B1 ILE 52 HB -0.00 -0.02 0.07 -0.04 1.89 1.90 3dz5B1 ILE 52 HG12 0.01 0.10 -0.18 -0.04 1.49 1.38 3dz5B1 ILE 52 HG13 -0.00 -0.03 -0.18 -0.04 1.21 0.96 3dz5B1 ILE 52 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 3dz5B1 ILE 52 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 3dz5B1 SER 53 H 0.01 0.24 0.27 -0.55 8.46 8.44 3dz5B1 SER 53 HA -0.03 0.16 0.66 -0.75 4.49 4.53 3dz5B1 SER 53 HB2 -0.02 0.09 -0.22 -0.04 3.95 3.76 3dz5B1 SER 53 HB3 -0.03 -0.09 0.00 -0.04 3.93 3.77 3dz5B1 VAL 54 H -0.08 0.26 0.17 -0.55 8.24 8.04 3dz5B1 VAL 54 HA -0.30 0.34 1.05 -0.75 4.13 4.47 3dz5B1 VAL 54 HB -0.14 -0.02 0.05 -0.04 2.12 1.97 3dz5B1 VAL 54 HG13 -0.46 -0.00 -0.17 -0.04 0.97 0.29 3dz5B1 VAL 54 HG23 -0.17 -0.01 -0.23 -0.04 0.95 0.49 3dz5B1 THR 55 H -0.25 0.71 0.27 -0.55 8.28 8.45 3dz5B1 THR 55 HA -0.10 0.14 0.89 -0.75 4.39 4.58 3dz5B1 THR 55 HB -0.08 -0.04 0.09 -0.04 4.32 4.24 3dz5B1 THR 55 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.04 3dz5B1 LYS 56 H -0.08 0.21 0.16 -0.55 8.42 8.16 3dz5B1 LYS 56 HA -0.08 0.15 1.19 -0.75 4.32 4.83 3dz5B1 LYS 56 HB2 -0.04 -0.01 0.07 -0.04 1.87 1.85 3dz5B1 LYS 56 HB3 -0.03 0.13 0.04 -0.04 1.79 1.89 3dz5B1 LYS 56 HG2 -0.13 -0.04 -0.10 -0.04 1.46 1.15 3dz5B1 LYS 56 HG3 -0.11 -0.05 -0.11 -0.04 1.46 1.14 3dz5B1 LYS 56 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 3dz5B1 LYS 56 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 3dz5B1 LYS 56 HE2 -0.05 -0.02 -0.07 -0.04 2.99 2.81 3dz5B1 LYS 56 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 3dz5B1 THR 57 H -0.03 0.78 0.35 -0.55 8.28 8.84 3dz5B1 THR 57 HA -0.02 0.21 0.87 -0.75 4.39 4.70 3dz5B1 THR 57 HB -0.01 -0.08 0.21 -0.04 4.32 4.40 3dz5B1 THR 57 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.08 3dz5B1 ASP 58 H -0.00 0.13 0.16 -0.55 8.40 8.13 3dz5B1 ASP 58 HA 0.00 0.13 0.37 -0.75 4.63 4.38 3dz5B1 ASP 58 HB2 0.00 -0.01 0.15 -0.04 2.71 2.82 3dz5B1 ASP 58 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 3dz5B1 LYS 59 H 0.00 -0.04 -0.08 -0.55 8.42 7.75 3dz5B1 LYS 59 HA 0.01 0.25 0.86 -0.75 4.32 4.69 3dz5B1 LYS 59 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 3dz5B1 LYS 59 HB3 0.02 0.03 -0.02 -0.04 1.79 1.77 3dz5B1 LYS 59 HG2 0.02 -0.05 -0.11 -0.04 1.46 1.28 3dz5B1 LYS 59 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 3dz5B1 LYS 59 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 3dz5B1 LYS 59 HD3 0.02 0.07 0.09 -0.04 1.68 1.83 3dz5B1 LYS 59 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.96 3dz5B1 LYS 59 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 3dz5B1 GLN 60 H -0.00 0.02 -0.03 -0.55 8.47 7.92 3dz5B1 GLN 60 HA -0.00 0.22 0.79 -0.75 4.36 4.61 3dz5B1 GLN 60 HB2 -0.02 0.05 -0.16 -0.04 2.15 1.98 3dz5B1 GLN 60 HB3 -0.03 0.06 0.07 -0.04 2.02 2.09 3dz5B1 GLN 60 HG2 -0.01 0.08 -0.32 -0.04 2.40 2.11 3dz5B1 GLN 60 HG3 -0.00 -0.16 -0.11 -0.04 2.39 2.08 3dz5B1 GLN 60 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 3dz5B1 GLN 60 HE22 0.00 -0.06 -0.05 -0.04 7.69 7.53 3dz5B1 GLU 61 H 0.02 0.24 0.16 -0.55 8.60 8.47 3dz5B1 GLU 61 HA -0.07 0.13 0.99 -0.75 4.29 4.58 3dz5B1 GLU 61 HB2 0.18 -0.00 0.09 -0.04 2.09 2.31 3dz5B1 GLU 61 HB3 -0.11 0.03 -0.02 -0.04 1.99 1.84 3dz5B1 GLU 61 HG2 -0.00 0.04 -0.12 -0.04 2.34 2.22 3dz5B1 GLU 61 HG3 0.05 -0.06 -0.15 -0.04 2.34 2.14 3dz5B1 ALA 62 H -0.16 0.81 0.33 -0.55 8.40 8.83 3dz5B1 ALA 62 HA 0.05 0.17 1.00 -0.75 4.34 4.79 3dz5B1 ALA 62 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 3dz5B1 TYR 63 H 0.16 0.24 0.18 -0.55 8.29 8.33 3dz5B1 TYR 63 HA -0.07 0.33 1.08 -0.75 4.56 5.15 3dz5B1 TYR 63 HB2 -0.16 -0.01 0.04 -0.04 3.06 2.88 3dz5B1 TYR 63 HB3 -0.11 0.03 0.02 -0.04 2.98 2.87 3dz5B1 TYR 63 HD2 -0.14 -0.01 -0.13 -0.04 7.15 6.82 3dz5B1 TYR 63 HE2 -0.10 0.01 -0.13 -0.04 6.85 6.59 3dz5B1 VAL 64 H 0.02 0.46 0.30 -0.55 8.24 8.47 3dz5B1 VAL 64 HA 0.01 0.16 0.86 -0.75 4.13 4.41 3dz5B1 VAL 64 HB -0.01 -0.09 0.13 -0.04 2.12 2.11 3dz5B1 VAL 64 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 3dz5B1 VAL 64 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 3dz5B1 LEU 65 H 0.01 0.22 0.18 -0.55 8.37 8.22 3dz5B1 LEU 65 HA 0.02 0.31 1.19 -0.75 4.35 5.12 3dz5B1 LEU 65 HB2 0.00 0.01 -0.04 -0.04 1.64 1.57 3dz5B1 LEU 65 HB3 0.01 0.04 -0.06 -0.04 1.64 1.58 3dz5B1 LEU 65 HG -0.00 -0.06 -0.37 -0.04 1.64 1.17 3dz5B1 LEU 65 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.75 3dz5B1 LEU 65 HD23 -0.03 -0.00 -0.32 -0.04 0.89 0.49 3dz5B1 SER 66 H 0.02 0.49 0.36 -0.55 8.46 8.78 3dz5B1 SER 66 HA 0.01 0.15 0.92 -0.75 4.49 4.82 3dz5B1 SER 66 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 3dz5B1 SER 66 HB3 -0.00 -0.05 -0.09 -0.04 3.93 3.75 3dz5B1 GLU 67 H 0.05 0.09 0.08 -0.55 8.60 8.27 3dz5B1 GLU 67 HA 0.05 0.31 0.57 -0.75 4.29 4.47 3dz5B1 GLU 67 HB2 0.15 -0.01 0.09 -0.04 2.09 2.28 3dz5B1 GLU 67 HB3 0.13 -0.04 0.12 -0.04 1.99 2.17 3dz5B1 GLU 67 HG2 0.07 -0.04 0.10 -0.04 2.34 2.43 3dz5B1 GLU 67 HG3 0.06 0.31 0.16 -0.04 2.34 2.82