============================================================================= 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 9 0.840 11.997 -13.720 11.619 -99.200 -91.000 HIS 23 0.900 3.130 -29.279 15.861 -99.200 -91.000 PHE 26 1.000 10.981 -23.600 16.848 -99.200 -91.000 PHE 29 1.000 12.755 -26.128 22.775 -99.200 -91.000 TYR 41 0.840 -0.052 -13.432 -6.604 -99.200 -91.000 HIS 46 0.900 10.046 -21.876 3.349 -99.200 -91.000 PHE 49 1.000 9.023 -14.262 6.675 -99.200 -91.000 PHE 51 1.000 5.985 -13.769 11.789 -99.200 -91.000 PHE 54 1.000 6.921 -22.645 21.556 -99.200 -91.000 PHE 73 1.000 16.716 -30.709 5.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mdfB1 MET 1 HA 0.00 -0.09 0.21 -0.75 4.52 3.88 3mdfB1 MET 1 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 3mdfB1 MET 1 HB3 0.00 0.04 -0.02 -0.04 2.03 2.01 3mdfB1 MET 1 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 3mdfB1 MET 1 HG3 -0.00 -0.00 0.03 -0.04 2.56 2.55 3mdfB1 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 3mdfB1 ALA 2 H 0.00 0.03 0.08 -0.55 8.40 7.97 3mdfB1 ALA 2 HA 0.00 -0.06 0.64 -0.75 4.34 4.16 3mdfB1 ALA 2 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 3mdfB1 THR 3 H 0.00 0.10 0.23 -0.55 8.28 8.06 3mdfB1 THR 3 HA 0.00 0.15 0.84 -0.75 4.39 4.64 3mdfB1 THR 3 HB 0.00 0.14 0.08 -0.04 4.32 4.51 3mdfB1 THR 3 HG23 -0.00 0.02 0.07 -0.04 1.22 1.27 3mdfB1 THR 4 H 0.00 0.18 0.12 -0.55 8.28 8.03 3mdfB1 THR 4 HA 0.01 0.23 1.02 -0.75 4.39 4.90 3mdfB1 THR 4 HB 0.01 0.01 0.17 -0.04 4.32 4.48 3mdfB1 THR 4 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 3mdfB1 LYS 5 H 0.01 0.08 -0.11 -0.55 8.42 7.85 3mdfB1 LYS 5 HA 0.01 0.02 0.53 -0.75 4.32 4.13 3mdfB1 LYS 5 HB2 0.01 0.02 0.17 -0.04 1.87 2.02 3mdfB1 LYS 5 HB3 0.02 0.05 0.07 -0.04 1.79 1.89 3mdfB1 LYS 5 HG2 0.00 -0.12 0.09 -0.04 1.46 1.40 3mdfB1 LYS 5 HG3 0.01 0.09 0.06 -0.04 1.46 1.57 3mdfB1 LYS 5 HD2 0.01 0.11 0.05 -0.04 1.69 1.81 3mdfB1 LYS 5 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 3mdfB1 LYS 5 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 3mdfB1 LYS 5 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3mdfB1 ARG 6 H 0.03 0.13 0.27 -0.55 8.46 8.34 3mdfB1 ARG 6 HA 0.07 0.18 0.84 -0.75 4.34 4.68 3mdfB1 ARG 6 HB2 0.06 -0.02 -0.00 -0.04 1.90 1.89 3mdfB1 ARG 6 HB3 0.12 0.15 -0.03 -0.04 1.80 2.00 3mdfB1 ARG 6 HG2 0.05 -0.20 -0.40 -0.04 1.67 1.09 3mdfB1 ARG 6 HG3 0.04 0.26 -0.36 -0.04 1.67 1.56 3mdfB1 ARG 6 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 3mdfB1 ARG 6 HD3 0.03 -0.04 0.04 -0.04 3.22 3.20 3mdfB1 VAL 7 H 0.05 0.01 0.10 -0.55 8.24 7.84 3mdfB1 VAL 7 HA 0.08 0.31 1.05 -0.75 4.13 4.82 3mdfB1 VAL 7 HB 0.01 -0.08 0.09 -0.04 2.12 2.10 3mdfB1 VAL 7 HG13 0.04 0.02 -0.21 -0.04 0.97 0.77 3mdfB1 VAL 7 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83 3mdfB1 LEU 8 H 0.10 0.73 0.37 -0.55 8.37 9.02 3mdfB1 LEU 8 HA 0.14 0.13 1.13 -0.75 4.35 4.99 3mdfB1 LEU 8 HB2 0.01 -0.07 0.05 -0.04 1.64 1.60 3mdfB1 LEU 8 HB3 0.09 0.10 0.01 -0.04 1.64 1.79 3mdfB1 LEU 8 HG 0.24 0.03 -0.09 -0.04 1.64 1.77 3mdfB1 LEU 8 HD13 0.19 0.01 -0.09 -0.04 0.93 1.00 3mdfB1 LEU 8 HD23 0.07 -0.00 -0.31 -0.04 0.89 0.60 3mdfB1 TYR 9 H 0.25 0.83 0.31 -0.55 8.29 9.13 3mdfB1 TYR 9 HA 0.08 0.16 0.90 -0.75 4.56 4.94 3mdfB1 TYR 9 HB2 0.22 -0.02 0.03 -0.04 3.06 3.25 3mdfB1 TYR 9 HB3 0.07 0.02 0.05 -0.04 2.98 3.08 3mdfB1 TYR 9 HD2 -0.11 -0.01 -0.13 -0.04 7.15 6.86 3mdfB1 TYR 9 HE2 -0.34 -0.03 -0.07 -0.04 6.85 6.37 3mdfB1 VAL 10 H -0.64 0.61 0.31 -0.55 8.24 7.98 3mdfB1 VAL 10 HA -0.17 0.37 1.05 -0.75 4.13 4.63 3mdfB1 VAL 10 HB -0.27 -0.10 0.06 -0.04 2.12 1.77 3mdfB1 VAL 10 HG13 0.06 0.00 -0.20 -0.04 0.97 0.79 3mdfB1 VAL 10 HG23 -0.29 -0.00 -0.30 -0.04 0.95 0.31 3mdfB1 GLY 11 H -0.20 0.68 0.32 -0.55 8.43 8.68 3mdfB1 GLY 11 HA2 -0.18 0.22 1.15 -0.51 4.01 4.68 3mdfB1 GLY 11 HA3 -0.06 0.00 0.39 -0.51 4.01 3.83 3mdfB1 GLY 12 H 0.05 0.27 0.31 -0.55 8.43 8.51 3mdfB1 GLY 12 HA2 0.05 -0.01 0.35 -0.51 4.01 3.90 3mdfB1 GLY 12 HA3 0.04 0.21 0.71 -0.51 4.01 4.47 3mdfB1 LEU 13 H 0.01 0.44 0.12 -0.55 8.37 8.39 3mdfB1 LEU 13 HA 0.01 0.11 0.57 -0.75 4.35 4.29 3mdfB1 LEU 13 HB2 -0.21 -0.15 -0.15 -0.04 1.64 1.08 3mdfB1 LEU 13 HB3 -0.18 0.04 -0.15 -0.04 1.64 1.31 3mdfB1 LEU 13 HG -0.13 0.09 -0.30 -0.04 1.64 1.25 3mdfB1 LEU 13 HD13 -0.32 -0.03 -0.33 -0.04 0.93 0.21 3mdfB1 LEU 13 HD23 -0.03 0.01 -0.31 -0.04 0.89 0.51 3mdfB1 ALA 14 H 0.04 0.16 0.14 -0.55 8.40 8.19 3mdfB1 ALA 14 HA 0.05 0.11 0.46 -0.75 4.34 4.20 3mdfB1 ALA 14 HB3 -0.01 0.02 0.13 -0.04 1.41 1.50 3mdfB1 GLU 15 H -0.04 0.17 0.16 -0.55 8.60 8.34 3mdfB1 GLU 15 HA -0.16 0.14 0.38 -0.75 4.29 3.89 3mdfB1 GLU 15 HB2 -0.17 0.03 0.13 -0.04 2.09 2.03 3mdfB1 GLU 15 HB3 -0.09 0.01 0.15 -0.04 1.99 2.02 3mdfB1 GLU 15 HG2 -0.09 -0.05 0.01 -0.04 2.34 2.17 3mdfB1 GLU 15 HG3 -0.12 0.04 -0.34 -0.04 2.34 1.88 3mdfB1 GLU 16 H -0.29 0.01 -0.39 -0.55 8.60 7.39 3mdfB1 GLU 16 HA -0.22 0.13 0.44 -0.75 4.29 3.88 3mdfB1 GLU 16 HB2 -1.59 -0.00 -0.02 -0.04 2.09 0.43 3mdfB1 GLU 16 HB3 -0.81 0.00 0.07 -0.04 1.99 1.21 3mdfB1 GLU 16 HG2 -0.33 0.02 0.00 -0.04 2.34 2.00 3mdfB1 GLU 16 HG3 -0.23 0.03 -0.05 -0.04 2.34 2.06 3mdfB1 VAL 17 H -0.07 0.48 -0.46 -0.55 8.24 7.64 3mdfB1 VAL 17 HA -0.05 0.03 0.68 -0.75 4.13 4.04 3mdfB1 VAL 17 HB -0.05 0.15 -0.01 -0.04 2.12 2.17 3mdfB1 VAL 17 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 3mdfB1 VAL 17 HG23 -0.00 -0.02 -0.10 -0.04 0.95 0.78 3mdfB1 ASP 18 H -0.01 0.03 0.17 -0.55 8.40 8.04 3mdfB1 ASP 18 HA 0.00 0.28 0.69 -0.75 4.63 4.85 3mdfB1 ASP 18 HB2 0.01 -0.08 0.19 -0.04 2.71 2.78 3mdfB1 ASP 18 HB3 0.01 0.21 -0.11 -0.04 2.70 2.77 3mdfB1 ASP 19 H -0.02 0.25 0.13 -0.55 8.40 8.21 3mdfB1 ASP 19 HA -0.04 0.10 0.34 -0.75 4.63 4.27 3mdfB1 ASP 19 HB2 -0.03 0.06 0.04 -0.04 2.71 2.73 3mdfB1 ASP 19 HB3 -0.04 0.06 0.10 -0.04 2.70 2.78 3mdfB1 LYS 20 H 0.02 0.10 -0.16 -0.55 8.42 7.83 3mdfB1 LYS 20 HA 0.09 0.12 0.43 -0.75 4.32 4.21 3mdfB1 LYS 20 HB2 0.03 -0.04 0.06 -0.04 1.87 1.88 3mdfB1 LYS 20 HB3 0.03 0.07 -0.04 -0.04 1.79 1.82 3mdfB1 LYS 20 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 3mdfB1 LYS 20 HG3 0.02 0.06 0.02 -0.04 1.46 1.51 3mdfB1 LYS 20 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 3mdfB1 LYS 20 HD3 0.06 -0.01 0.00 -0.04 1.68 1.70 3mdfB1 LYS 20 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 3mdfB1 LYS 20 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 3mdfB1 VAL 21 H 0.04 0.04 -0.22 -0.55 8.24 7.54 3mdfB1 VAL 21 HA 0.06 0.11 0.44 -0.75 4.13 3.99 3mdfB1 VAL 21 HB 0.03 -0.06 0.17 -0.04 2.12 2.22 3mdfB1 VAL 21 HG13 0.09 0.02 -0.13 -0.04 0.97 0.91 3mdfB1 VAL 21 HG23 0.04 0.05 0.08 -0.04 0.95 1.08 3mdfB1 LEU 22 H 0.05 0.46 -0.15 -0.55 8.37 8.18 3mdfB1 LEU 22 HA 0.22 0.07 0.35 -0.75 4.35 4.25 3mdfB1 LEU 22 HB2 -0.00 0.05 0.03 -0.04 1.64 1.68 3mdfB1 LEU 22 HB3 0.00 -0.00 -0.11 -0.04 1.64 1.48 3mdfB1 LEU 22 HG -0.01 0.02 -0.14 -0.04 1.64 1.47 3mdfB1 LEU 22 HD13 -0.15 -0.01 -0.24 -0.04 0.93 0.49 3mdfB1 LEU 22 HD23 0.09 0.01 -0.15 -0.04 0.89 0.80 3mdfB1 HIS 23 H 0.15 0.45 -0.25 -0.55 8.41 8.22 3mdfB1 HIS 23 HA 0.03 0.01 0.35 -0.75 4.63 4.26 3mdfB1 HIS 23 HB2 -0.00 0.13 0.15 -0.04 3.26 3.50 3mdfB1 HIS 23 HB3 0.02 0.09 0.12 -0.04 3.20 3.39 3mdfB1 HIS 23 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.87 3mdfB1 HIS 23 HE1 -0.01 -0.04 0.04 -0.04 7.75 7.70 3mdfB1 ALA 24 H 0.11 0.44 -0.16 -0.55 8.40 8.25 3mdfB1 ALA 24 HA -0.01 0.02 0.40 -0.75 4.34 3.99 3mdfB1 ALA 24 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3mdfB1 ALA 25 H 0.14 0.35 -0.34 -0.55 8.40 8.01 3mdfB1 ALA 25 HA -0.00 0.06 0.47 -0.75 4.34 4.11 3mdfB1 ALA 25 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 3mdfB1 PHE 26 H 0.37 0.43 -0.14 -0.55 8.34 8.45 3mdfB1 PHE 26 HA 0.47 0.22 0.97 -0.75 4.62 5.52 3mdfB1 PHE 26 HB2 0.06 0.07 0.01 -0.04 3.15 3.25 3mdfB1 PHE 26 HB3 0.31 -0.07 -0.01 -0.04 3.06 3.25 3mdfB1 PHE 26 HD2 0.27 0.09 -0.04 -0.04 7.28 7.55 3mdfB1 PHE 26 HE2 0.05 -0.03 -0.16 -0.04 7.38 7.21 3mdfB1 PHE 26 HZ 0.04 0.01 -0.17 -0.04 7.32 7.16 3mdfB1 ILE 27 H 0.22 0.45 -0.04 -0.55 8.25 8.32 3mdfB1 ILE 27 HA 0.24 0.14 0.43 -0.75 4.18 4.24 3mdfB1 ILE 27 HB 0.18 0.10 0.14 -0.04 1.89 2.27 3mdfB1 ILE 27 HG12 0.06 -0.03 -0.05 -0.04 1.49 1.44 3mdfB1 ILE 27 HG13 0.15 -0.04 0.07 -0.04 1.21 1.34 3mdfB1 ILE 27 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 3mdfB1 ILE 27 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.76 3mdfB1 PRO 28 HA -0.11 0.03 0.38 -0.51 4.44 4.23 3mdfB1 PRO 28 HB2 -0.79 0.05 -0.09 -0.04 2.28 1.41 3mdfB1 PRO 28 HB3 -0.30 -0.03 0.05 -0.04 2.02 1.70 3mdfB1 PRO 28 HG2 -0.18 0.09 -0.01 -0.04 2.03 1.89 3mdfB1 PRO 28 HG3 -0.11 -0.02 -0.01 -0.04 2.03 1.84 3mdfB1 PRO 28 HD2 -0.04 0.19 -0.56 -0.04 3.68 3.22 3mdfB1 PRO 28 HD3 0.02 0.13 -0.19 -0.04 3.65 3.57 3mdfB1 PHE 29 H 0.16 0.42 -0.48 -0.55 8.34 7.89 3mdfB1 PHE 29 HA 0.04 0.12 0.70 -0.75 4.62 4.73 3mdfB1 PHE 29 HB2 0.19 0.13 0.02 -0.04 3.15 3.45 3mdfB1 PHE 29 HB3 -0.09 -0.06 0.09 -0.04 3.06 2.96 3mdfB1 PHE 29 HD2 0.11 0.06 -0.01 -0.04 7.28 7.40 3mdfB1 PHE 29 HE2 -0.11 0.06 -0.04 -0.04 7.38 7.25 3mdfB1 PHE 29 HZ -0.07 0.03 -0.09 -0.04 7.32 7.15 3mdfB1 GLY 30 H 0.31 0.44 -0.10 -0.55 8.43 8.53 3mdfB1 GLY 30 HA2 0.16 0.00 0.29 -0.51 4.01 3.96 3mdfB1 GLY 30 HA3 0.25 0.01 0.60 -0.51 4.01 4.37 3mdfB1 ASP 31 H 0.16 0.06 0.16 -0.55 8.40 8.23 3mdfB1 ASP 31 HA 0.13 0.13 0.52 -0.75 4.63 4.66 3mdfB1 ASP 31 HB2 0.09 -0.08 0.14 -0.04 2.71 2.82 3mdfB1 ASP 31 HB3 0.07 0.08 0.01 -0.04 2.70 2.82 3mdfB1 ILE 32 H 0.05 0.19 0.21 -0.55 8.25 8.15 3mdfB1 ILE 32 HA -0.19 0.12 1.01 -0.75 4.18 4.37 3mdfB1 ILE 32 HB -0.20 -0.03 0.10 -0.04 1.89 1.71 3mdfB1 ILE 32 HG12 -0.96 0.00 -0.21 -0.04 1.49 0.28 3mdfB1 ILE 32 HG13 -0.19 0.12 -0.32 -0.04 1.21 0.77 3mdfB1 ILE 32 HG23 -0.34 0.02 -0.17 -0.04 0.93 0.40 3mdfB1 ILE 32 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.60 3mdfB1 THR 33 H -0.09 0.50 0.21 -0.55 8.28 8.35 3mdfB1 THR 33 HA -0.04 0.15 0.78 -0.75 4.39 4.53 3mdfB1 THR 33 HB -0.02 -0.01 -0.06 -0.04 4.32 4.19 3mdfB1 THR 33 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 3mdfB1 ASP 34 H -0.13 0.35 0.18 -0.55 8.40 8.25 3mdfB1 ASP 34 HA -0.10 0.11 0.53 -0.75 4.63 4.42 3mdfB1 ASP 34 HB2 -0.05 0.12 -0.36 -0.04 2.71 2.39 3mdfB1 ASP 34 HB3 -0.05 -0.07 -0.09 -0.04 2.70 2.45 3mdfB1 ILE 35 H -0.09 0.29 0.13 -0.55 8.25 8.03 3mdfB1 ILE 35 HA -0.12 0.26 0.95 -0.75 4.18 4.52 3mdfB1 ILE 35 HB -0.13 -0.03 0.09 -0.04 1.89 1.78 3mdfB1 ILE 35 HG12 -0.23 0.04 0.01 -0.04 1.49 1.28 3mdfB1 ILE 35 HG13 -0.26 -0.05 -0.44 -0.04 1.21 0.42 3mdfB1 ILE 35 HG23 -0.11 -0.01 -0.18 -0.04 0.93 0.59 3mdfB1 ILE 35 HD13 -0.20 -0.00 -0.11 -0.04 0.88 0.52 3mdfB1 GLN 36 H -0.01 0.74 0.32 -0.55 8.47 8.96 3mdfB1 GLN 36 HA -0.02 0.16 0.98 -0.75 4.36 4.73 3mdfB1 GLN 36 HB2 0.04 0.01 -0.07 -0.04 2.15 2.08 3mdfB1 GLN 36 HB3 0.18 -0.02 0.15 -0.04 2.02 2.28 3mdfB1 GLN 36 HG2 0.10 -0.01 -0.26 -0.04 2.40 2.19 3mdfB1 GLN 36 HG3 0.03 0.02 -0.02 -0.04 2.39 2.38 3mdfB1 GLN 36 HE21 0.01 0.01 -0.05 -0.04 6.97 6.89 3mdfB1 GLN 36 HE22 0.02 0.02 -0.04 -0.04 7.69 7.64 3mdfB1 ILE 37 H -0.05 0.23 0.06 -0.55 8.25 7.94 3mdfB1 ILE 37 HA -0.25 0.25 1.05 -0.75 4.18 4.48 3mdfB1 ILE 37 HB -0.09 -0.03 0.13 -0.04 1.89 1.87 3mdfB1 ILE 37 HG12 -0.19 0.09 -0.23 -0.04 1.49 1.12 3mdfB1 ILE 37 HG13 -0.11 -0.13 -0.55 -0.04 1.21 0.38 3mdfB1 ILE 37 HG23 -0.19 0.07 -0.03 -0.04 0.93 0.73 3mdfB1 ILE 37 HD13 -0.09 -0.00 -0.14 -0.04 0.88 0.60 3mdfB1 PRO 38 HA -0.03 0.02 0.45 -0.51 4.44 4.37 3mdfB1 PRO 38 HB2 -0.29 -0.03 0.04 -0.04 2.28 1.95 3mdfB1 PRO 38 HB3 0.03 0.06 0.05 -0.04 2.02 2.11 3mdfB1 PRO 38 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 3mdfB1 PRO 38 HG3 0.10 0.03 -0.02 -0.04 2.03 2.09 3mdfB1 PRO 38 HD2 -0.75 0.22 0.19 -0.04 3.68 3.30 3mdfB1 PRO 38 HD3 -0.17 0.16 -0.06 -0.04 3.65 3.55 3mdfB1 LEU 39 H -0.01 0.13 0.17 -0.55 8.37 8.12 3mdfB1 LEU 39 HA -0.02 0.18 0.72 -0.75 4.35 4.48 3mdfB1 LEU 39 HB2 -0.00 -0.04 -0.02 -0.04 1.64 1.54 3mdfB1 LEU 39 HB3 -0.02 0.02 -0.21 -0.04 1.64 1.39 3mdfB1 LEU 39 HG -0.02 0.08 -0.07 -0.04 1.64 1.58 3mdfB1 LEU 39 HD13 -0.02 0.03 -0.03 -0.04 0.93 0.87 3mdfB1 LEU 39 HD23 -0.01 0.01 -0.33 -0.04 0.89 0.52 3mdfB1 ASP 40 H -0.01 0.76 0.16 -0.55 8.40 8.76 3mdfB1 ASP 40 HA 0.06 0.06 0.53 -0.75 4.63 4.54 3mdfB1 ASP 40 HB2 0.01 0.19 0.09 -0.04 2.71 2.96 3mdfB1 ASP 40 HB3 -0.00 -0.21 0.18 -0.04 2.70 2.63 3mdfB1 TYR 41 H 0.18 0.16 0.19 -0.55 8.29 8.26 3mdfB1 TYR 41 HA 0.00 0.13 0.39 -0.75 4.56 4.33 3mdfB1 TYR 41 HB2 0.01 0.03 0.17 -0.04 3.06 3.23 3mdfB1 TYR 41 HB3 0.01 -0.07 0.14 -0.04 2.98 3.01 3mdfB1 TYR 41 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.06 3mdfB1 TYR 41 HE2 0.00 0.00 -0.01 -0.04 6.85 6.81 3mdfB1 GLU 42 H 0.13 0.01 -0.06 -0.55 8.60 8.13 3mdfB1 GLU 42 HA -0.02 0.15 0.47 -0.75 4.29 4.14 3mdfB1 GLU 42 HB2 0.04 -0.09 0.10 -0.04 2.09 2.10 3mdfB1 GLU 42 HB3 0.03 0.07 -0.02 -0.04 1.99 2.03 3mdfB1 GLU 42 HG2 0.14 -0.09 0.07 -0.04 2.34 2.42 3mdfB1 GLU 42 HG3 0.07 0.04 0.03 -0.04 2.34 2.43 3mdfB1 THR 43 H -0.00 -0.03 -0.07 -0.55 8.28 7.63 3mdfB1 THR 43 HA -0.03 0.22 0.67 -0.75 4.39 4.49 3mdfB1 THR 43 HB -0.04 0.06 0.09 -0.04 4.32 4.39 3mdfB1 THR 43 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.16 3mdfB1 GLU 44 H -0.04 0.35 -0.22 -0.55 8.60 8.14 3mdfB1 GLU 44 HA -0.04 0.13 0.27 -0.75 4.29 3.90 3mdfB1 GLU 44 HB2 -0.07 0.03 -0.14 -0.04 2.09 1.87 3mdfB1 GLU 44 HB3 -0.05 0.22 0.07 -0.04 1.99 2.18 3mdfB1 GLU 44 HG2 -0.04 -0.04 0.25 -0.04 2.34 2.47 3mdfB1 GLU 44 HG3 -0.04 -0.03 0.09 -0.04 2.34 2.32 3mdfB1 LYS 45 H -0.05 -0.07 -0.30 -0.55 8.42 7.45 3mdfB1 LYS 45 HA -0.08 0.19 0.86 -0.75 4.32 4.53 3mdfB1 LYS 45 HB2 -0.20 0.03 0.12 -0.04 1.87 1.78 3mdfB1 LYS 45 HB3 -0.09 0.12 -0.07 -0.04 1.79 1.70 3mdfB1 LYS 45 HG2 -0.06 -0.21 -0.02 -0.04 1.46 1.12 3mdfB1 LYS 45 HG3 -0.11 0.14 -0.11 -0.04 1.46 1.34 3mdfB1 LYS 45 HD2 -0.06 -0.06 0.00 -0.04 1.69 1.53 3mdfB1 LYS 45 HD3 -0.11 0.04 -0.00 -0.04 1.68 1.56 3mdfB1 LYS 45 HE2 -0.07 0.06 -0.00 -0.04 2.99 2.94 3mdfB1 LYS 45 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.86 3mdfB1 HIS 46 H -0.18 0.14 0.16 -0.55 8.41 7.98 3mdfB1 HIS 46 HA -0.11 0.27 0.58 -0.75 4.63 4.61 3mdfB1 HIS 46 HB2 -0.20 0.04 0.16 -0.04 3.26 3.22 3mdfB1 HIS 46 HB3 -0.12 0.01 0.10 -0.04 3.20 3.15 3mdfB1 HIS 46 HD2 -0.08 0.01 0.10 -0.04 6.97 6.95 3mdfB1 HIS 46 HE1 -0.05 0.22 -0.34 -0.04 7.75 7.54 3mdfB1 ARG 47 H -0.07 0.31 0.19 -0.55 8.46 8.33 3mdfB1 ARG 47 HA 0.08 0.21 0.79 -0.75 4.34 4.67 3mdfB1 ARG 47 HB2 0.16 0.00 0.07 -0.04 1.90 2.09 3mdfB1 ARG 47 HB3 0.21 0.01 0.17 -0.04 1.80 2.15 3mdfB1 ARG 47 HG2 0.06 0.00 -0.15 -0.04 1.67 1.54 3mdfB1 ARG 47 HG3 0.01 0.08 -0.21 -0.04 1.67 1.51 3mdfB1 ARG 47 HD2 0.24 0.01 -0.06 -0.04 3.22 3.37 3mdfB1 ARG 47 HD3 0.14 -0.00 -0.02 -0.04 3.22 3.30 3mdfB1 GLY 48 H 0.60 0.10 -0.27 -0.55 8.43 8.32 3mdfB1 GLY 48 HA2 0.18 0.22 0.32 -0.51 4.01 4.23 3mdfB1 GLY 48 HA3 0.18 0.17 0.76 -0.51 4.01 4.60 3mdfB1 PHE 49 H -0.26 0.11 -0.01 -0.55 8.34 7.63 3mdfB1 PHE 49 HA -0.32 0.32 0.94 -0.75 4.62 4.80 3mdfB1 PHE 49 HB2 -0.62 0.03 0.07 -0.04 3.15 2.59 3mdfB1 PHE 49 HB3 -0.11 -0.02 -0.19 -0.04 3.06 2.70 3mdfB1 PHE 49 HD2 -0.27 0.06 -0.23 -0.04 7.28 6.80 3mdfB1 PHE 49 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 3mdfB1 PHE 49 HZ 0.08 -0.01 -0.05 -0.04 7.32 7.29 3mdfB1 ALA 50 H -0.42 0.52 0.38 -0.55 8.40 8.33 3mdfB1 ALA 50 HA -0.47 0.14 0.74 -0.75 4.34 4.00 3mdfB1 ALA 50 HB3 -0.28 0.01 -0.09 -0.04 1.41 1.01 3mdfB1 PHE 51 H -0.07 0.70 0.38 -0.55 8.34 8.80 3mdfB1 PHE 51 HA -0.04 0.41 1.13 -0.75 4.62 5.37 3mdfB1 PHE 51 HB2 -0.01 -0.08 0.18 -0.04 3.15 3.20 3mdfB1 PHE 51 HB3 0.00 -0.01 -0.01 -0.04 3.06 3.00 3mdfB1 PHE 51 HD2 0.10 0.05 -0.06 -0.04 7.28 7.33 3mdfB1 PHE 51 HE2 0.28 0.01 -0.06 -0.04 7.38 7.56 3mdfB1 PHE 51 HZ 0.21 0.01 -0.06 -0.04 7.32 7.44 3mdfB1 VAL 52 H -0.03 0.52 0.24 -0.55 8.24 8.42 3mdfB1 VAL 52 HA -0.18 0.19 1.08 -0.75 4.13 4.47 3mdfB1 VAL 52 HB -0.40 -0.01 0.08 -0.04 2.12 1.74 3mdfB1 VAL 52 HG13 -0.58 0.01 -0.20 -0.04 0.97 0.16 3mdfB1 VAL 52 HG23 -0.51 -0.00 -0.19 -0.04 0.95 0.21 3mdfB1 GLU 53 H -0.15 0.72 0.32 -0.55 8.60 8.95 3mdfB1 GLU 53 HA 0.03 0.27 1.05 -0.75 4.29 4.88 3mdfB1 GLU 53 HB2 -0.02 -0.04 -0.07 -0.04 2.09 1.92 3mdfB1 GLU 53 HB3 -0.06 -0.06 0.15 -0.04 1.99 1.98 3mdfB1 GLU 53 HG2 0.01 0.10 -0.35 -0.04 2.34 2.06 3mdfB1 GLU 53 HG3 0.02 -0.03 -0.15 -0.04 2.34 2.14 3mdfB1 PHE 54 H 0.26 0.64 0.28 -0.55 8.34 8.96 3mdfB1 PHE 54 HA 0.03 0.14 0.85 -0.75 4.62 4.88 3mdfB1 PHE 54 HB2 0.03 0.05 0.09 -0.04 3.15 3.27 3mdfB1 PHE 54 HB3 0.05 -0.11 0.02 -0.04 3.06 2.97 3mdfB1 PHE 54 HD2 0.06 0.04 -0.18 -0.04 7.28 7.16 3mdfB1 PHE 54 HE2 0.17 0.07 -0.13 -0.04 7.38 7.45 3mdfB1 PHE 54 HZ 0.54 0.04 -0.04 -0.04 7.32 7.82 3mdfB1 GLU 55 H 0.20 0.66 0.23 -0.55 8.60 9.14 3mdfB1 GLU 55 HA 0.07 0.06 0.38 -0.75 4.29 4.04 3mdfB1 GLU 55 HB2 0.07 0.01 -0.02 -0.04 2.09 2.11 3mdfB1 GLU 55 HB3 0.12 -0.06 0.15 -0.04 1.99 2.15 3mdfB1 GLU 55 HG2 0.06 -0.02 -0.04 -0.04 2.34 2.30 3mdfB1 GLU 55 HG3 0.06 -0.00 -0.20 -0.04 2.34 2.16 3mdfB1 LEU 56 H 0.16 0.11 -0.01 -0.55 8.37 8.08 3mdfB1 LEU 56 HA 0.05 0.27 0.94 -0.75 4.35 4.85 3mdfB1 LEU 56 HB2 0.05 -0.05 0.10 -0.04 1.64 1.70 3mdfB1 LEU 56 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 3mdfB1 LEU 56 HG 0.07 -0.05 -0.09 -0.04 1.64 1.53 3mdfB1 LEU 56 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 3mdfB1 LEU 56 HD23 0.04 0.06 -0.05 -0.04 0.89 0.89 3mdfB1 ALA 57 H 0.03 0.24 0.12 -0.55 8.40 8.24 3mdfB1 ALA 57 HA 0.02 0.17 0.37 -0.75 4.34 4.15 3mdfB1 ALA 57 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 3mdfB1 GLU 58 H -0.00 0.09 -0.11 -0.55 8.60 8.03 3mdfB1 GLU 58 HA -0.03 0.12 0.44 -0.75 4.29 4.06 3mdfB1 GLU 58 HB2 -0.01 0.07 0.09 -0.04 2.09 2.19 3mdfB1 GLU 58 HB3 -0.00 0.00 0.11 -0.04 1.99 2.06 3mdfB1 GLU 58 HG2 0.00 -0.16 -0.02 -0.04 2.34 2.13 3mdfB1 GLU 58 HG3 -0.00 0.09 -0.19 -0.04 2.34 2.19 3mdfB1 ASP 59 H -0.05 0.08 -0.38 -0.55 8.40 7.51 3mdfB1 ASP 59 HA -0.10 0.17 0.52 -0.75 4.63 4.47 3mdfB1 ASP 59 HB2 -0.04 0.02 0.08 -0.04 2.71 2.72 3mdfB1 ASP 59 HB3 -0.14 0.10 -0.15 -0.04 2.70 2.47 3mdfB1 ALA 60 H -0.22 0.29 -0.20 -0.55 8.40 7.73 3mdfB1 ALA 60 HA -0.87 0.05 0.37 -0.75 4.34 3.13 3mdfB1 ALA 60 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 3mdfB1 ALA 61 H -0.13 0.35 -0.33 -0.55 8.40 7.75 3mdfB1 ALA 61 HA -0.08 0.02 0.40 -0.75 4.34 3.93 3mdfB1 ALA 61 HB3 -0.05 0.04 0.09 -0.04 1.41 1.45 3mdfB1 ALA 62 H -0.16 0.35 -0.25 -0.55 8.40 7.79 3mdfB1 ALA 62 HA -0.09 0.02 0.43 -0.75 4.34 3.94 3mdfB1 ALA 62 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 3mdfB1 ALA 63 H -0.46 0.49 -0.17 -0.55 8.40 7.70 3mdfB1 ALA 63 HA -1.66 0.04 0.37 -0.75 4.34 2.34 3mdfB1 ALA 63 HB3 -0.22 0.03 0.05 -0.04 1.41 1.22 3mdfB1 ILE 64 H -0.17 0.46 -0.28 -0.55 8.25 7.71 3mdfB1 ILE 64 HA -0.00 -0.03 0.31 -0.75 4.18 3.71 3mdfB1 ILE 64 HB -0.05 0.13 0.11 -0.04 1.89 2.05 3mdfB1 ILE 64 HG12 0.04 -0.09 -0.18 -0.04 1.49 1.22 3mdfB1 ILE 64 HG13 -0.03 0.37 0.04 -0.04 1.21 1.55 3mdfB1 ILE 64 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 3mdfB1 ILE 64 HD13 0.01 -0.05 -0.11 -0.04 0.88 0.69 3mdfB1 ASP 65 H -0.11 0.44 -0.15 -0.55 8.40 8.03 3mdfB1 ASP 65 HA -0.03 0.01 0.41 -0.75 4.63 4.25 3mdfB1 ASP 65 HB2 -0.05 0.06 0.16 -0.04 2.71 2.83 3mdfB1 ASP 65 HB3 -0.05 0.07 0.06 -0.04 2.70 2.74 3mdfB1 ASN 66 H -0.19 0.35 -0.27 -0.55 8.53 7.88 3mdfB1 ASN 66 HA -0.00 0.15 0.82 -0.75 4.76 4.97 3mdfB1 ASN 66 HB2 -0.20 0.04 0.07 -0.04 2.88 2.75 3mdfB1 ASN 66 HB3 0.17 -0.05 0.02 -0.04 2.79 2.88 3mdfB1 ASN 66 HD21 0.09 -0.10 -0.02 -0.04 7.03 6.96 3mdfB1 ASN 66 HD22 -0.03 0.21 -0.05 -0.04 7.74 7.84 3mdfB1 MET 67 H -0.15 0.69 0.07 -0.55 8.47 8.54 3mdfB1 MET 67 HA -0.03 0.15 0.85 -0.75 4.52 4.73 3mdfB1 MET 67 HB2 -0.02 0.06 -0.01 -0.04 2.15 2.14 3mdfB1 MET 67 HB3 -0.09 -0.12 -0.03 -0.04 2.03 1.75 3mdfB1 MET 67 HG2 -0.33 -0.01 -0.04 -0.04 2.63 2.21 3mdfB1 MET 67 HG3 -0.59 -0.06 -0.06 -0.04 2.56 1.81 3mdfB1 MET 67 HE3 -0.47 -0.01 -0.10 -0.04 2.10 1.48 3mdfB1 ASN 68 H -0.01 0.50 0.03 -0.55 8.53 8.50 3mdfB1 ASN 68 HA 0.05 -0.15 0.50 -0.75 4.76 4.41 3mdfB1 ASN 68 HB2 0.03 0.08 0.25 -0.04 2.88 3.20 3mdfB1 ASN 68 HB3 0.01 0.06 0.15 -0.04 2.79 2.97 3mdfB1 ASN 68 HD21 0.03 -0.08 0.02 -0.04 7.03 6.96 3mdfB1 ASN 68 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 3mdfB1 GLU 69 H 0.04 0.40 0.39 -0.55 8.60 8.88 3mdfB1 GLU 69 HA 0.03 0.06 0.44 -0.75 4.29 4.07 3mdfB1 GLU 69 HB2 0.02 0.27 0.02 -0.04 2.09 2.36 3mdfB1 GLU 69 HB3 0.02 -0.08 0.23 -0.04 1.99 2.12 3mdfB1 GLU 69 HG2 0.03 -0.01 0.05 -0.04 2.34 2.36 3mdfB1 GLU 69 HG3 0.03 -0.08 -0.14 -0.04 2.34 2.11 3mdfB1 SER 70 H 0.02 0.42 -0.25 -0.55 8.46 8.11 3mdfB1 SER 70 HA 0.01 0.09 0.61 -0.75 4.49 4.45 3mdfB1 SER 70 HB2 0.01 -0.10 0.14 -0.04 3.95 3.96 3mdfB1 SER 70 HB3 0.01 0.16 0.02 -0.04 3.93 4.08 3mdfB1 GLU 71 H 0.01 0.14 0.15 -0.55 8.60 8.36 3mdfB1 GLU 71 HA 0.03 0.36 0.91 -0.75 4.29 4.84 3mdfB1 GLU 71 HB2 0.01 0.05 -0.09 -0.04 2.09 2.02 3mdfB1 GLU 71 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 3mdfB1 GLU 71 HG2 0.01 -0.20 -0.31 -0.04 2.34 1.80 3mdfB1 GLU 71 HG3 0.03 0.07 -0.39 -0.04 2.34 2.01 3mdfB1 LEU 72 H 0.06 0.86 0.19 -0.55 8.37 8.93 3mdfB1 LEU 72 HA 0.07 0.08 0.77 -0.75 4.35 4.52 3mdfB1 LEU 72 HB2 0.06 0.08 -0.22 -0.04 1.64 1.51 3mdfB1 LEU 72 HB3 0.08 0.06 0.04 -0.04 1.64 1.78 3mdfB1 LEU 72 HG 0.13 -0.08 -0.18 -0.04 1.64 1.47 3mdfB1 LEU 72 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 3mdfB1 LEU 72 HD23 0.10 0.00 -0.15 -0.04 0.89 0.80 3mdfB1 PHE 73 H 0.08 0.20 0.07 -0.55 8.34 8.14 3mdfB1 PHE 73 HA 0.01 0.05 0.32 -0.75 4.62 4.25 3mdfB1 PHE 73 HB2 0.02 -0.03 -0.23 -0.04 3.15 2.87 3mdfB1 PHE 73 HB3 0.02 0.03 0.25 -0.04 3.06 3.32 3mdfB1 PHE 73 HD2 0.02 0.01 0.02 -0.04 7.28 7.29 3mdfB1 PHE 73 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 3mdfB1 PHE 73 HZ 0.01 0.02 -0.01 -0.04 7.32 7.31 3mdfB1 GLY 74 H 0.00 0.08 -0.23 -0.55 8.43 7.74 3mdfB1 GLY 74 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 3mdfB1 GLY 74 HA3 0.04 0.08 0.41 -0.51 4.01 4.04 3mdfB1 ARG 75 H 0.10 0.40 -0.65 -0.55 8.46 7.76 3mdfB1 ARG 75 HA 0.06 0.12 0.90 -0.75 4.34 4.66 3mdfB1 ARG 75 HB2 0.09 0.09 0.13 -0.04 1.90 2.17 3mdfB1 ARG 75 HB3 0.06 0.24 -0.02 -0.04 1.80 2.04 3mdfB1 ARG 75 HG2 0.09 -0.02 -0.13 -0.04 1.67 1.57 3mdfB1 ARG 75 HG3 0.07 -0.09 -0.09 -0.04 1.67 1.52 3mdfB1 ARG 75 HD2 0.05 0.01 0.09 -0.04 3.22 3.33 3mdfB1 ARG 75 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.15 3mdfB1 THR 76 H 0.04 0.10 0.16 -0.55 8.28 8.04 3mdfB1 THR 76 HA 0.04 0.22 0.56 -0.75 4.39 4.45 3mdfB1 THR 76 HB 0.03 -0.07 0.13 -0.04 4.32 4.36 3mdfB1 THR 76 HG23 0.03 0.05 -0.09 -0.04 1.22 1.17 3mdfB1 ILE 77 H 0.04 0.60 0.28 -0.55 8.25 8.62 3mdfB1 ILE 77 HA 0.05 0.28 1.06 -0.75 4.18 4.81 3mdfB1 ILE 77 HB 0.06 -0.02 -0.02 -0.04 1.89 1.88 3mdfB1 ILE 77 HG12 0.05 0.24 0.02 -0.04 1.49 1.75 3mdfB1 ILE 77 HG13 0.06 -0.07 -0.09 -0.04 1.21 1.07 3mdfB1 ILE 77 HG23 0.06 0.02 -0.21 -0.04 0.93 0.76 3mdfB1 ILE 77 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.73 3mdfB1 ARG 78 H 0.05 0.61 0.25 -0.55 8.46 8.82 3mdfB1 ARG 78 HA 0.08 0.11 0.94 -0.75 4.34 4.71 3mdfB1 ARG 78 HB2 0.19 -0.14 0.12 -0.04 1.90 2.03 3mdfB1 ARG 78 HB3 0.13 0.03 0.00 -0.04 1.80 1.92 3mdfB1 ARG 78 HG2 0.07 0.06 -0.18 -0.04 1.67 1.58 3mdfB1 ARG 78 HG3 0.10 -0.03 -0.08 -0.04 1.67 1.62 3mdfB1 ARG 78 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.15 3mdfB1 ARG 78 HD3 0.06 0.14 -0.41 -0.04 3.22 2.96 3mdfB1 VAL 79 H 0.08 0.20 0.20 -0.55 8.24 8.18 3mdfB1 VAL 79 HA 0.12 0.47 1.16 -0.75 4.13 5.12 3mdfB1 VAL 79 HB 0.09 -0.00 0.04 -0.04 2.12 2.21 3mdfB1 VAL 79 HG13 0.16 0.00 -0.16 -0.04 0.97 0.93 3mdfB1 VAL 79 HG23 0.18 -0.01 -0.37 -0.04 0.95 0.71 3mdfB1 ASN 80 H 0.16 0.52 0.34 -0.55 8.53 9.00 3mdfB1 ASN 80 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 3mdfB1 ASN 80 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 3mdfB1 LEU 81 H 0.05 0.13 0.15 -0.55 8.37 8.15 3mdfB1 LEU 81 HA 0.08 0.14 0.59 -0.75 4.35 4.40 3mdfB1 LEU 81 HB2 0.03 -0.01 0.13 -0.04 1.64 1.74 3mdfB1 LEU 81 HB3 0.04 0.07 0.06 -0.04 1.64 1.77 3mdfB1 LEU 81 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 3mdfB1 LEU 81 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 3mdfB1 LEU 81 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 3mdfB1 ALA 82 H 0.11 0.69 0.29 -0.55 8.40 8.94 3mdfB1 LYS 83 H 0.03 0.19 -0.34 -0.55 8.42 7.75 3mdfB1 LYS 83 HA -0.00 0.20 0.28 -0.75 4.32 4.04 3mdfB1 LYS 83 HB2 -0.02 0.02 0.02 -0.04 1.87 1.85 3mdfB1 LYS 83 HB3 -0.03 0.17 -0.21 -0.04 1.79 1.68 3mdfB1 LYS 83 HG2 -0.01 -0.09 -0.06 -0.04 1.46 1.26 3mdfB1 LYS 83 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 3mdfB1 LYS 83 HD2 -0.08 -0.00 -0.23 -0.04 1.69 1.34 3mdfB1 LYS 83 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.49 3mdfB1 LYS 83 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.85 3mdfB1 LYS 83 HE3 -0.05 0.06 -0.07 -0.04 2.99 2.88