============================================================================= 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. TYR 19 0.840 -6.579 -10.991 -6.587 -99.200 -91.000 TYR 34 0.840 7.617 1.382 3.554 -99.200 -91.000 HIS 41 0.900 15.028 -11.066 -12.720 -99.200 -91.000 PHE 42 1.000 8.738 -7.612 -11.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mcdA1 ALA 16 HA 0.00 -0.06 0.14 -0.75 4.34 3.66 3mcdA1 ALA 16 HB3 -0.00 -0.03 0.02 -0.04 1.41 1.36 3mcdA1 THR 17 H -0.00 0.06 0.06 -0.55 8.28 7.85 3mcdA1 THR 17 HA -0.00 -0.02 0.33 -0.75 4.39 3.95 3mcdA1 THR 17 HB 0.00 0.23 0.39 -0.04 4.32 4.90 3mcdA1 THR 17 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.15 3mcdA1 ASP 18 H 0.00 0.14 0.03 -0.55 8.40 8.02 3mcdA1 ASP 18 HA 0.00 0.19 0.78 -0.75 4.63 4.85 3mcdA1 ASP 18 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 3mcdA1 ASP 18 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 3mcdA1 ARG 19 H 0.00 0.25 0.13 -0.55 8.46 8.30 3mcdA1 ARG 19 HA -0.00 0.20 0.90 -0.75 4.34 4.69 3mcdA1 ARG 19 HB2 -0.00 -0.02 -0.08 -0.04 1.90 1.76 3mcdA1 ARG 19 HB3 0.00 -0.03 -0.04 -0.04 1.80 1.70 3mcdA1 ARG 19 HG2 0.00 0.01 0.17 -0.04 1.67 1.80 3mcdA1 ARG 19 HG3 0.00 -0.04 0.01 -0.04 1.67 1.61 3mcdA1 ARG 19 HD2 0.00 -0.13 -0.25 -0.04 3.22 2.81 3mcdA1 ARG 19 HD3 0.00 0.23 0.09 -0.04 3.22 3.50 3mcdA1 LEU 20 H -0.00 0.91 0.53 -0.55 8.37 9.25 3mcdA1 LEU 20 HA -0.00 0.10 0.80 -0.75 4.35 4.49 3mcdA1 LEU 20 HB2 0.00 0.01 0.04 -0.04 1.64 1.66 3mcdA1 LEU 20 HB3 0.00 0.05 0.19 -0.04 1.64 1.84 3mcdA1 LEU 20 HG 0.00 -0.00 -0.22 -0.04 1.64 1.38 3mcdA1 LEU 20 HD13 -0.01 0.00 0.03 -0.04 0.93 0.92 3mcdA1 LEU 20 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3mcdA1 LYS 21 H -0.00 0.23 0.17 -0.55 8.42 8.26 3mcdA1 LYS 21 HA -0.00 0.28 1.00 -0.75 4.32 4.85 3mcdA1 LYS 21 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.73 3mcdA1 LYS 21 HB3 -0.01 -0.03 -0.25 -0.04 1.79 1.46 3mcdA1 LYS 21 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 3mcdA1 LYS 21 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.29 3mcdA1 LYS 21 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 3mcdA1 LYS 21 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 3mcdA1 LYS 21 HE2 -0.02 -0.02 -0.12 -0.04 2.99 2.79 3mcdA1 LYS 21 HE3 -0.02 0.04 -0.19 -0.04 2.99 2.78 3mcdA1 LEU 22 H 0.01 0.53 0.29 -0.55 8.37 8.66 3mcdA1 LEU 22 HA 0.01 0.13 0.87 -0.75 4.35 4.60 3mcdA1 LEU 22 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.61 3mcdA1 LEU 22 HB3 0.04 0.01 0.04 -0.04 1.64 1.69 3mcdA1 LEU 22 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 3mcdA1 LEU 22 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 3mcdA1 LEU 22 HD23 0.03 -0.01 -0.21 -0.04 0.89 0.67 3mcdA1 ILE 23 H 0.01 0.25 0.16 -0.55 8.25 8.12 3mcdA1 ILE 23 HA 0.01 0.29 0.98 -0.75 4.18 4.71 3mcdA1 ILE 23 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 3mcdA1 ILE 23 HG12 -0.01 -0.02 -0.15 -0.04 1.49 1.28 3mcdA1 ILE 23 HG13 -0.00 -0.05 -0.61 -0.04 1.21 0.51 3mcdA1 ILE 23 HG23 -0.00 -0.02 -0.33 -0.04 0.93 0.54 3mcdA1 ILE 23 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 3mcdA1 LEU 24 H 0.01 0.86 0.16 -0.55 8.37 8.85 3mcdA1 LEU 24 HA 0.00 0.11 0.83 -0.75 4.35 4.54 3mcdA1 LEU 24 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 3mcdA1 LEU 24 HB3 -0.01 -0.04 0.16 -0.04 1.64 1.71 3mcdA1 LEU 24 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 3mcdA1 LEU 24 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 3mcdA1 LEU 24 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 3mcdA1 ALA 25 H -0.00 0.17 0.02 -0.55 8.40 8.04 3mcdA1 ALA 25 HA -0.01 0.13 0.61 -0.75 4.34 4.32 3mcdA1 ALA 25 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.38 3mcdA1 LYS 26 H -0.02 0.85 0.29 -0.55 8.42 8.98 3mcdA1 LYS 26 HA -0.02 0.04 0.57 -0.75 4.32 4.16 3mcdA1 LYS 26 HB2 -0.04 0.01 -0.36 -0.04 1.87 1.44 3mcdA1 LYS 26 HB3 -0.04 0.04 -0.11 -0.04 1.79 1.63 3mcdA1 LYS 26 HG2 -0.04 -0.18 0.13 -0.04 1.46 1.32 3mcdA1 LYS 26 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.39 3mcdA1 LYS 26 HD2 -0.11 -0.07 -0.10 -0.04 1.69 1.37 3mcdA1 LYS 26 HD3 -0.10 -0.08 -0.05 -0.04 1.68 1.41 3mcdA1 LYS 26 HE2 -0.07 -0.13 -0.07 -0.04 2.99 2.68 3mcdA1 LYS 26 HE3 -0.06 0.34 -0.01 -0.04 2.99 3.22 3mcdA1 GLU 27 H -0.03 0.12 0.13 -0.55 8.60 8.27 3mcdA1 GLU 27 HA -0.02 0.18 0.84 -0.75 4.29 4.54 3mcdA1 GLU 27 HB2 -0.01 0.04 0.08 -0.04 2.09 2.15 3mcdA1 GLU 27 HB3 -0.02 -0.11 0.08 -0.04 1.99 1.90 3mcdA1 GLU 27 HG2 -0.01 0.08 0.08 -0.04 2.34 2.44 3mcdA1 GLU 27 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.28 3mcdA1 ARG 28 H -0.02 0.30 0.23 -0.55 8.46 8.41 3mcdA1 ARG 28 HA -0.02 0.09 0.44 -0.75 4.34 4.09 3mcdA1 ARG 28 HB2 -0.01 0.17 0.23 -0.04 1.90 2.25 3mcdA1 ARG 28 HB3 -0.01 -0.02 0.00 -0.04 1.80 1.72 3mcdA1 ARG 28 HG2 -0.02 0.00 0.10 -0.04 1.67 1.71 3mcdA1 ARG 28 HG3 -0.01 0.05 0.06 -0.04 1.67 1.73 3mcdA1 ARG 28 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3mcdA1 ARG 28 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3mcdA1 THR 29 H -0.02 -0.03 -0.10 -0.55 8.28 7.59 3mcdA1 THR 29 HA -0.01 0.06 0.30 -0.75 4.39 3.98 3mcdA1 THR 29 HB -0.01 -0.19 0.14 -0.04 4.32 4.22 3mcdA1 THR 29 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 3mcdA1 LEU 30 H -0.02 -0.04 -0.07 -0.55 8.37 7.69 3mcdA1 LEU 30 HA -0.02 -0.11 0.34 -0.75 4.35 3.80 3mcdA1 LEU 30 HB2 -0.02 -0.09 0.11 -0.04 1.64 1.60 3mcdA1 LEU 30 HB3 -0.04 0.14 0.04 -0.04 1.64 1.74 3mcdA1 LEU 30 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 3mcdA1 LEU 30 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3mcdA1 LEU 30 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59 3mcdA1 ASN 31 H -0.02 -0.04 0.14 -0.55 8.53 8.07 3mcdA1 ASN 31 HA -0.05 0.25 0.46 -0.75 4.76 4.68 3mcdA1 ASN 31 HB2 -0.01 0.03 0.16 -0.04 2.88 3.02 3mcdA1 ASN 31 HB3 -0.01 -0.20 0.22 -0.04 2.79 2.77 3mcdA1 ASN 31 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 3mcdA1 ASN 31 HD22 -0.00 0.00 0.04 -0.04 7.74 7.73 3mcdA1 LEU 32 H -0.04 0.05 0.07 -0.55 8.37 7.90 3mcdA1 LEU 32 HA -0.16 0.02 0.29 -0.75 4.35 3.75 3mcdA1 LEU 32 HB2 -0.32 0.36 0.01 -0.04 1.64 1.64 3mcdA1 LEU 32 HB3 -1.00 -0.10 0.10 -0.04 1.64 0.60 3mcdA1 LEU 32 HG -0.12 -0.03 -0.30 -0.04 1.64 1.15 3mcdA1 LEU 32 HD13 -0.17 0.01 -0.07 -0.04 0.93 0.67 3mcdA1 LEU 32 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 3mcdA1 PRO 33 HA -0.04 0.13 0.40 -0.51 4.44 4.42 3mcdA1 PRO 33 HB2 0.05 0.03 0.20 -0.04 2.28 2.52 3mcdA1 PRO 33 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 3mcdA1 PRO 33 HG2 0.18 0.03 0.04 -0.04 2.03 2.24 3mcdA1 PRO 33 HG3 0.07 0.05 0.07 -0.04 2.03 2.18 3mcdA1 PRO 33 HD2 0.18 0.06 0.09 -0.04 3.68 3.97 3mcdA1 PRO 33 HD3 0.03 0.05 0.07 -0.04 3.65 3.76 3mcdA1 TYR 34 H -0.31 1.00 0.34 -0.55 8.29 8.77 3mcdA1 TYR 34 HA -0.02 0.01 0.42 -0.75 4.56 4.22 3mcdA1 TYR 34 HB2 -0.01 -0.16 0.20 -0.04 3.06 3.05 3mcdA1 TYR 34 HB3 -0.01 0.27 -0.03 -0.04 2.98 3.18 3mcdA1 TYR 34 HD2 -0.01 -0.08 -0.29 -0.04 7.15 6.73 3mcdA1 TYR 34 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.74 3mcdA1 MET 35 H -0.15 0.31 0.24 -0.55 8.47 8.32 3mcdA1 MET 35 HA -0.11 0.08 0.49 -0.75 4.52 4.23 3mcdA1 MET 35 HB2 -0.10 0.02 0.15 -0.04 2.15 2.18 3mcdA1 MET 35 HB3 -0.08 0.02 0.17 -0.04 2.03 2.10 3mcdA1 MET 35 HG2 -0.25 0.10 0.13 -0.04 2.63 2.57 3mcdA1 MET 35 HG3 -0.12 0.08 0.06 -0.04 2.56 2.54 3mcdA1 MET 35 HE3 -0.05 -0.02 0.04 -0.04 2.10 2.03 3mcdA1 GLU 36 H 0.03 -0.14 -1.12 -0.55 8.60 6.81 3mcdA1 GLU 36 HA -0.05 0.20 0.54 -0.75 4.29 4.22 3mcdA1 GLU 36 HB2 0.03 -0.05 0.13 -0.04 2.09 2.15 3mcdA1 GLU 36 HB3 -0.00 0.04 0.07 -0.04 1.99 2.06 3mcdA1 GLU 36 HG2 -0.04 0.01 -0.08 -0.04 2.34 2.19 3mcdA1 GLU 36 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.32 3mcdA1 GLU 37 H 0.05 0.16 0.08 -0.55 8.60 8.36 3mcdA1 GLU 37 HA 0.03 0.02 0.33 -0.75 4.29 3.91 3mcdA1 GLU 37 HB2 0.07 0.01 0.16 -0.04 2.09 2.28 3mcdA1 GLU 37 HB3 0.03 0.07 -0.09 -0.04 1.99 1.96 3mcdA1 GLU 37 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 3mcdA1 GLU 37 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 3mcdA1 MET 38 H 0.18 0.39 -0.31 -0.55 8.47 8.19 3mcdA1 MET 38 HA 0.10 0.01 0.34 -0.75 4.52 4.21 3mcdA1 MET 38 HB2 0.30 0.02 0.05 -0.04 2.15 2.48 3mcdA1 MET 38 HB3 0.08 -0.02 0.02 -0.04 2.03 2.07 3mcdA1 MET 38 HG2 0.04 0.04 -0.10 -0.04 2.63 2.57 3mcdA1 MET 38 HG3 0.07 -0.03 -0.08 -0.04 2.56 2.48 3mcdA1 MET 38 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.13 3mcdA1 ARG 39 H 0.03 0.26 -0.40 -0.55 8.46 7.79 3mcdA1 ARG 39 HA 0.03 -0.03 0.39 -0.75 4.34 3.97 3mcdA1 ARG 39 HB2 -0.03 0.02 0.16 -0.04 1.90 2.00 3mcdA1 ARG 39 HB3 -0.04 0.26 0.36 -0.04 1.80 2.34 3mcdA1 ARG 39 HG2 -0.09 -0.07 -0.23 -0.04 1.67 1.24 3mcdA1 ARG 39 HG3 -0.05 -0.05 -0.09 -0.04 1.67 1.43 3mcdA1 ARG 39 HD2 -0.21 0.03 0.01 -0.04 3.22 3.00 3mcdA1 ARG 39 HD3 -0.16 0.02 0.10 -0.04 3.22 3.15 3mcdA1 LYS 40 H 0.00 0.53 -0.14 -0.55 8.42 8.26 3mcdA1 LYS 40 HA 0.03 -0.01 0.29 -0.75 4.32 3.87 3mcdA1 LYS 40 HB2 0.02 -0.09 0.11 -0.04 1.87 1.87 3mcdA1 LYS 40 HB3 0.02 0.01 -0.08 -0.04 1.79 1.71 3mcdA1 LYS 40 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.35 3mcdA1 LYS 40 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 3mcdA1 LYS 40 HD2 -0.03 0.05 -0.14 -0.04 1.69 1.52 3mcdA1 LYS 40 HD3 -0.01 -0.23 -0.46 -0.04 1.68 0.94 3mcdA1 LYS 40 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.90 3mcdA1 LYS 40 HE3 -0.10 0.03 -0.05 -0.04 2.99 2.83 3mcdA1 GLU 41 H 0.04 1.01 -0.22 -0.55 8.60 8.88 3mcdA1 GLU 41 HA 0.04 -0.03 0.46 -0.75 4.29 4.00 3mcdA1 GLU 41 HB2 0.04 0.15 0.11 -0.04 2.09 2.35 3mcdA1 GLU 41 HB3 0.03 -0.07 0.02 -0.04 1.99 1.93 3mcdA1 GLU 41 HG2 0.02 0.06 0.02 -0.04 2.34 2.41 3mcdA1 GLU 41 HG3 0.02 -0.05 -0.07 -0.04 2.34 2.19 3mcdA1 ILE 42 H 0.05 0.56 0.03 -0.55 8.25 8.35 3mcdA1 ILE 42 HA 0.05 -0.02 0.43 -0.75 4.18 3.89 3mcdA1 ILE 42 HB 0.05 0.05 0.16 -0.04 1.89 2.11 3mcdA1 ILE 42 HG12 0.04 0.56 0.19 -0.04 1.49 2.24 3mcdA1 ILE 42 HG13 0.04 -0.07 -0.02 -0.04 1.21 1.11 3mcdA1 ILE 42 HG23 0.04 -0.03 -0.08 -0.04 0.93 0.83 3mcdA1 ILE 42 HD13 0.04 -0.04 -0.01 -0.04 0.88 0.82 3mcdA1 ILE 43 H 0.07 0.96 -0.07 -0.55 8.25 8.66 3mcdA1 ILE 43 HA 0.10 -0.01 0.30 -0.75 4.18 3.81 3mcdA1 ILE 43 HB 0.11 0.04 0.05 -0.04 1.89 2.06 3mcdA1 ILE 43 HG12 0.10 0.31 -0.18 -0.04 1.49 1.68 3mcdA1 ILE 43 HG13 0.25 -0.06 -0.16 -0.04 1.21 1.20 3mcdA1 ILE 43 HG23 0.19 -0.02 -0.19 -0.04 0.93 0.87 3mcdA1 ILE 43 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.92 3mcdA1 ALA 44 H 0.07 0.81 0.01 -0.55 8.40 8.73 3mcdA1 ALA 44 HA 0.05 -0.03 0.32 -0.75 4.34 3.93 3mcdA1 ALA 44 HB3 0.04 -0.00 0.11 -0.04 1.41 1.51 3mcdA1 VAL 45 H 0.07 0.67 -0.14 -0.55 8.24 8.28 3mcdA1 VAL 45 HA 0.07 -0.04 0.37 -0.75 4.13 3.78 3mcdA1 VAL 45 HB 0.11 0.16 0.22 -0.04 2.12 2.56 3mcdA1 VAL 45 HG13 0.31 -0.03 -0.11 -0.04 0.97 1.10 3mcdA1 VAL 45 HG23 0.09 0.05 0.08 -0.04 0.95 1.13 3mcdA1 ILE 46 H 0.10 0.60 -0.05 -0.55 8.25 8.35 3mcdA1 ILE 46 HA 0.14 -0.10 0.37 -0.75 4.18 3.84 3mcdA1 ILE 46 HB 0.07 0.26 0.25 -0.04 1.89 2.43 3mcdA1 ILE 46 HG12 0.06 0.10 0.10 -0.04 1.49 1.71 3mcdA1 ILE 46 HG13 0.05 -0.06 -0.03 -0.04 1.21 1.13 3mcdA1 ILE 46 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.69 3mcdA1 ILE 46 HD13 0.04 -0.03 0.01 -0.04 0.88 0.85 3mcdA1 GLN 47 H 0.06 0.65 -0.26 -0.55 8.47 8.37 3mcdA1 GLN 47 HA 0.04 -0.07 0.39 -0.75 4.36 3.96 3mcdA1 GLN 47 HB2 0.04 0.05 0.03 -0.04 2.15 2.23 3mcdA1 GLN 47 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.98 3mcdA1 GLN 47 HG2 0.02 0.11 0.06 -0.04 2.40 2.54 3mcdA1 GLN 47 HG3 0.02 -0.07 -0.06 -0.04 2.39 2.25 3mcdA1 GLN 47 HE21 0.02 -0.07 -0.03 -0.04 6.97 6.86 3mcdA1 GLN 47 HE22 0.01 0.10 0.02 -0.04 7.69 7.78 3mcdA1 LYS 48 H 0.04 0.90 -0.14 -0.55 8.42 8.66 3mcdA1 LYS 48 HA -0.04 0.10 0.78 -0.75 4.32 4.41 3mcdA1 LYS 48 HB2 -0.07 -0.03 0.09 -0.04 1.87 1.81 3mcdA1 LYS 48 HB3 -0.16 0.10 0.24 -0.04 1.79 1.93 3mcdA1 LYS 48 HG2 -0.27 0.01 -0.26 -0.04 1.46 0.90 3mcdA1 LYS 48 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 3mcdA1 LYS 48 HD2 -0.16 -0.03 -0.01 -0.04 1.69 1.46 3mcdA1 LYS 48 HD3 -0.42 -0.00 -0.01 -0.04 1.68 1.21 3mcdA1 LYS 48 HE2 -0.33 0.01 -0.06 -0.04 2.99 2.57 3mcdA1 LYS 48 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.76 3mcdA1 TYR 49 H 0.12 0.36 0.11 -0.55 8.29 8.33 3mcdA1 TYR 49 HA 0.01 0.06 0.46 -0.75 4.56 4.33 3mcdA1 TYR 49 HB2 0.01 0.03 0.09 -0.04 3.06 3.14 3mcdA1 TYR 49 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.93 3mcdA1 TYR 49 HD2 0.01 0.03 -0.04 -0.04 7.15 7.10 3mcdA1 TYR 49 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 3mcdA1 THR 50 H 0.10 0.47 -0.05 -0.55 8.28 8.26 3mcdA1 THR 50 HA 0.06 0.23 0.97 -0.75 4.39 4.90 3mcdA1 THR 50 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 3mcdA1 THR 50 HG23 0.06 0.04 -0.03 -0.04 1.22 1.25 3mcdA1 LYS 51 H 0.03 0.11 -0.37 -0.55 8.42 7.63 3mcdA1 LYS 51 HA 0.01 0.35 0.36 -0.75 4.32 4.29 3mcdA1 LYS 51 HB2 0.01 0.12 -0.14 -0.04 1.87 1.81 3mcdA1 LYS 51 HB3 0.00 -0.09 0.17 -0.04 1.79 1.84 3mcdA1 LYS 51 HG2 0.00 0.24 -0.20 -0.04 1.46 1.46 3mcdA1 LYS 51 HG3 0.01 -0.05 -0.17 -0.04 1.46 1.20 3mcdA1 LYS 51 HD2 -0.01 -0.10 0.03 -0.04 1.69 1.57 3mcdA1 LYS 51 HD3 -0.01 0.03 0.11 -0.04 1.68 1.77 3mcdA1 LYS 51 HE2 -0.03 -0.12 0.04 -0.04 2.99 2.85 3mcdA1 LYS 51 HE3 -0.04 0.20 0.13 -0.04 2.99 3.24 3mcdA1 SER 52 H 0.02 -0.04 -0.55 -0.55 8.46 7.34 3mcdA1 SER 52 HA 0.00 0.10 0.49 -0.75 4.49 4.33 3mcdA1 SER 52 HB2 0.00 0.02 -0.11 -0.04 3.95 3.82 3mcdA1 SER 52 HB3 0.00 -0.04 -0.14 -0.04 3.93 3.71 3mcdA1 SER 53 H -0.01 0.15 0.15 -0.55 8.46 8.21 3mcdA1 SER 53 HA -0.01 0.20 0.77 -0.75 4.49 4.70 3mcdA1 SER 53 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.02 3mcdA1 SER 53 HB3 -0.00 0.07 0.03 -0.04 3.93 3.98 3mcdA1 ASP 54 H -0.02 0.13 -0.06 -0.55 8.40 7.90 3mcdA1 ASP 54 HA -0.04 0.19 0.90 -0.75 4.63 4.92 3mcdA1 ASP 54 HB2 -0.02 0.01 0.02 -0.04 2.71 2.67 3mcdA1 ASP 54 HB3 -0.02 0.07 0.26 -0.04 2.70 2.97 3mcdA1 ILE 55 H -0.09 0.26 -0.02 -0.55 8.25 7.85 3mcdA1 ILE 55 HA -0.13 0.30 1.03 -0.75 4.18 4.62 3mcdA1 ILE 55 HB -0.22 -0.01 -0.01 -0.04 1.89 1.61 3mcdA1 ILE 55 HG12 -0.06 0.05 -0.38 -0.04 1.49 1.05 3mcdA1 ILE 55 HG13 -0.06 -0.07 -0.45 -0.04 1.21 0.60 3mcdA1 ILE 55 HG23 -0.51 -0.01 -0.24 -0.04 0.93 0.14 3mcdA1 ILE 55 HD13 0.00 0.02 -0.17 -0.04 0.88 0.69 3mcdA1 HIS 56 H -0.15 0.75 0.27 -0.55 8.41 8.73 3mcdA1 HIS 56 HA -0.32 0.18 1.03 -0.75 4.63 4.78 3mcdA1 HIS 56 HB2 -0.10 0.04 -0.16 -0.04 3.26 3.00 3mcdA1 HIS 56 HB3 -0.09 -0.05 0.14 -0.04 3.20 3.16 3mcdA1 HIS 56 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.85 3mcdA1 HIS 56 HE1 0.03 0.01 -0.13 -0.04 7.75 7.61 3mcdA1 PHE 57 H 0.18 0.23 0.11 -0.55 8.34 8.30 3mcdA1 PHE 57 HA -0.12 0.15 1.25 -0.75 4.62 5.15 3mcdA1 PHE 57 HB2 0.00 0.02 0.03 -0.04 3.15 3.16 3mcdA1 PHE 57 HB3 -0.01 0.21 0.22 -0.04 3.06 3.44 3mcdA1 PHE 57 HD2 0.04 0.02 0.02 -0.04 7.28 7.32 3mcdA1 PHE 57 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.30 3mcdA1 PHE 57 HZ 0.03 0.00 -0.08 -0.04 7.32 7.23 3mcdA1 LYS 58 H -0.10 0.08 0.04 -0.55 8.42 7.88 3mcdA1 LYS 58 HA 0.06 0.18 0.71 -0.75 4.32 4.52 3mcdA1 LYS 58 HB2 -0.02 -0.12 0.13 -0.04 1.87 1.81 3mcdA1 LYS 58 HB3 -0.01 0.06 0.09 -0.04 1.79 1.88 3mcdA1 LYS 58 HG2 -0.42 -0.03 -0.04 -0.04 1.46 0.93 3mcdA1 LYS 58 HG3 -0.12 -0.02 -0.00 -0.04 1.46 1.27 3mcdA1 LYS 58 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.58 3mcdA1 LYS 58 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.59 3mcdA1 LYS 58 HE2 -0.28 -0.01 -0.06 -0.04 2.99 2.61 3mcdA1 LYS 58 HE3 -0.08 0.01 -0.04 -0.04 2.99 2.84 3mcdA1 THR 59 H 0.01 0.12 0.08 -0.55 8.28 7.94 3mcdA1 THR 59 HA -0.00 0.19 0.85 -0.75 4.39 4.68 3mcdA1 THR 59 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 3mcdA1 THR 59 HG23 -0.02 -0.00 0.09 -0.04 1.22 1.25 3mcdA1 LEU 60 H -0.01 0.02 -0.01 -0.55 8.37 7.83 3mcdA1 LEU 60 HA -0.01 0.18 0.53 -0.75 4.35 4.30 3mcdA1 LEU 60 HB2 0.00 -0.00 -0.30 -0.04 1.64 1.30 3mcdA1 LEU 60 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 3mcdA1 LEU 60 HG -0.00 0.06 0.12 -0.04 1.64 1.78 3mcdA1 LEU 60 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 3mcdA1 LEU 60 HD23 -0.00 0.00 0.05 -0.04 0.89 0.90 3mcdA1 VAL 66 HA -0.01 0.00 0.30 -0.75 4.13 3.67 3mcdA1 VAL 66 HB -0.01 0.00 0.22 -0.04 2.12 2.30 3mcdA1 VAL 66 HG13 -0.01 0.01 0.12 -0.04 0.97 1.04 3mcdA1 VAL 66 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.98 3mcdA1 GLU 67 H -0.02 -0.03 -0.01 -0.55 8.60 8.00 3mcdA1 GLU 67 HA -0.02 0.00 0.44 -0.75 4.29 3.96 3mcdA1 GLU 67 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 3mcdA1 GLU 67 HB3 -0.03 0.00 -0.26 -0.04 1.99 1.66 3mcdA1 GLU 67 HG2 -0.03 -0.05 -0.32 -0.04 2.34 1.90 3mcdA1 GLU 67 HG3 -0.02 -0.03 -0.20 -0.04 2.34 2.05 3mcdA1 THR 68 H -0.01 0.17 0.05 -0.55 8.28 7.93 3mcdA1 THR 68 HA -0.01 0.17 0.90 -0.75 4.39 4.69 3mcdA1 THR 68 HB -0.01 0.16 0.10 -0.04 4.32 4.53 3mcdA1 THR 68 HG23 -0.01 -0.05 -0.27 -0.04 1.22 0.85 3mcdA1 ILE 69 H -0.01 0.53 0.07 -0.55 8.25 8.29 3mcdA1 ILE 69 HA -0.01 0.06 0.64 -0.75 4.18 4.12 3mcdA1 ILE 69 HB -0.01 0.14 0.25 -0.04 1.89 2.22 3mcdA1 ILE 69 HG12 -0.03 0.04 0.04 -0.04 1.49 1.50 3mcdA1 ILE 69 HG13 -0.03 -0.05 -0.05 -0.04 1.21 1.04 3mcdA1 ILE 69 HG23 0.00 0.00 -0.10 -0.04 0.93 0.80 3mcdA1 ILE 69 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.81 3mcdA1 GLU 70 H 0.00 0.18 0.22 -0.55 8.60 8.45 3mcdA1 GLU 70 HA 0.01 0.25 0.85 -0.75 4.29 4.64 3mcdA1 GLU 70 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.03 3mcdA1 GLU 70 HB3 -0.04 -0.13 0.05 -0.04 1.99 1.84 3mcdA1 GLU 70 HG2 -0.04 -0.09 0.01 -0.04 2.34 2.19 3mcdA1 GLU 70 HG3 -0.02 0.06 -0.04 -0.04 2.34 2.30 3mcdA1 VAL 71 H -0.00 0.20 0.15 -0.55 8.24 8.04 3mcdA1 VAL 71 HA 0.03 0.20 0.85 -0.75 4.13 4.46 3mcdA1 VAL 71 HB 0.07 -0.08 0.13 -0.04 2.12 2.20 3mcdA1 VAL 71 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.76 3mcdA1 VAL 71 HG23 0.25 -0.02 -0.35 -0.04 0.95 0.79 3mcdA1 GLU 72 H -0.10 0.57 0.37 -0.55 8.60 8.88 3mcdA1 GLU 72 HA -0.02 0.11 0.81 -0.75 4.29 4.43 3mcdA1 GLU 72 HB2 0.01 -0.05 0.14 -0.04 2.09 2.16 3mcdA1 GLU 72 HB3 0.00 0.04 -0.02 -0.04 1.99 1.97 3mcdA1 GLU 72 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 3mcdA1 GLU 72 HG3 -0.05 -0.04 -0.05 -0.04 2.34 2.16 3mcdA1 ILE 73 H -0.01 0.84 0.50 -0.55 8.25 9.03 3mcdA1 ILE 73 HA -0.03 0.25 1.04 -0.75 4.18 4.69 3mcdA1 ILE 73 HB -0.00 0.04 0.09 -0.04 1.89 1.98 3mcdA1 ILE 73 HG12 -0.05 0.07 -0.20 -0.04 1.49 1.27 3mcdA1 ILE 73 HG13 -0.00 -0.02 -0.18 -0.04 1.21 0.96 3mcdA1 ILE 73 HG23 0.00 -0.03 -0.25 -0.04 0.93 0.62 3mcdA1 ILE 73 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 3mcdA1 ILE 74 H -0.02 0.44 0.18 -0.55 8.25 8.30 3mcdA1 ILE 74 HA -0.00 0.30 1.02 -0.75 4.18 4.74 3mcdA1 ILE 74 HB -0.01 -0.05 0.18 -0.04 1.89 1.98 3mcdA1 ILE 74 HG12 -0.00 0.01 -0.19 -0.04 1.49 1.27 3mcdA1 ILE 74 HG13 -0.00 -0.09 -0.32 -0.04 1.21 0.75 3mcdA1 ILE 74 HG23 -0.00 0.04 -0.12 -0.04 0.93 0.81 3mcdA1 ILE 74 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 3mcdA1 LEU 75 H 0.00 0.00 0.16 -0.55 8.37 7.99 3mcdA1 LEU 75 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 3mcdA1 LEU 75 HB2 0.01 0.14 -0.00 -0.04 1.64 1.75 3mcdA1 LEU 75 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 3mcdA1 LEU 75 HG 0.00 0.00 0.28 -0.04 1.64 1.88 3mcdA1 LEU 75 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 3mcdA1 LEU 75 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 3mcdA1 PRO 76 HA 0.00 0.18 0.65 -0.51 4.44 4.76 3mcdA1 PRO 76 HB2 0.00 0.01 0.09 -0.04 2.28 2.33 3mcdA1 PRO 76 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.01 3mcdA1 PRO 76 HG2 0.01 0.05 0.04 -0.04 2.03 2.08 3mcdA1 PRO 76 HG3 0.00 0.13 -0.06 -0.04 2.03 2.07 3mcdA1 PRO 76 HD2 0.01 0.24 0.17 -0.04 3.68 4.06 3mcdA1 PRO 76 HD3 0.01 -0.00 0.08 -0.04 3.65 3.69