============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 10 1.000 43.674 16.679 4.514 -99.200 -91.000 HIS 38 0.900 34.853 25.885 2.419 -99.200 -91.000 HIS 40 0.900 34.853 30.442 11.169 -99.200 -91.000 TYR 45 0.840 45.324 27.698 1.226 -99.200 -91.000 PHE 52 1.000 52.933 31.771 7.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f4mE1 GLU 5 HA -0.36 -0.00 0.20 -0.75 4.29 3.37 1f4mE1 GLU 5 HB2 -0.39 -0.02 0.01 -0.04 2.09 1.66 1f4mE1 GLU 5 HB3 -1.19 0.07 -0.00 -0.04 1.99 0.83 1f4mE1 GLU 5 HG2 -1.29 0.00 0.05 -0.04 2.34 1.06 1f4mE1 GLU 5 HG3 -0.45 -0.04 0.06 -0.04 2.34 1.87 1f4mE1 LYS 6 H -0.08 0.25 0.11 -0.55 8.42 8.15 1f4mE1 LYS 6 HA 0.03 0.09 0.42 -0.75 4.32 4.11 1f4mE1 LYS 6 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.95 1f4mE1 LYS 6 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 1f4mE1 LYS 6 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 1f4mE1 LYS 6 HG3 -0.04 0.05 0.09 -0.04 1.46 1.52 1f4mE1 LYS 6 HD2 -0.02 0.00 0.04 -0.04 1.69 1.67 1f4mE1 LYS 6 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1f4mE1 LYS 6 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 1f4mE1 LYS 6 HE3 -0.02 0.02 0.02 -0.04 2.99 2.98 1f4mE1 THR 7 H -0.00 0.18 -0.06 -0.55 8.28 7.85 1f4mE1 THR 7 HA 0.02 0.02 0.34 -0.75 4.39 4.01 1f4mE1 THR 7 HB 0.03 0.00 0.05 -0.04 4.32 4.35 1f4mE1 THR 7 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1f4mE1 ILE 8 H 0.09 0.12 -0.34 -0.55 8.25 7.58 1f4mE1 ILE 8 HA 0.11 -0.01 0.31 -0.75 4.18 3.83 1f4mE1 ILE 8 HB 0.44 0.17 0.08 -0.04 1.89 2.54 1f4mE1 ILE 8 HG12 0.12 -0.03 0.01 -0.04 1.49 1.54 1f4mE1 ILE 8 HG13 0.13 -0.07 0.02 -0.04 1.21 1.25 1f4mE1 ILE 8 HG23 0.12 0.00 -0.09 -0.04 0.93 0.93 1f4mE1 ILE 8 HD13 0.29 0.02 0.01 -0.04 0.88 1.15 1f4mE1 LEU 9 H 0.18 0.57 -0.16 -0.55 8.37 8.41 1f4mE1 LEU 9 HA 0.24 0.04 0.48 -0.75 4.35 4.35 1f4mE1 LEU 9 HB2 0.15 0.01 0.21 -0.04 1.64 1.97 1f4mE1 LEU 9 HB3 0.20 -0.05 -0.02 -0.04 1.64 1.74 1f4mE1 LEU 9 HG 0.40 0.00 -0.06 -0.04 1.64 1.95 1f4mE1 LEU 9 HD13 0.20 0.00 -0.15 -0.04 0.93 0.95 1f4mE1 LEU 9 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.75 1f4mE1 ASN 10 H 0.10 0.81 0.19 -0.55 8.53 9.08 1f4mE1 ASN 10 HA 0.09 0.01 0.39 -0.75 4.76 4.49 1f4mE1 ASN 10 HB2 0.03 0.03 0.05 -0.04 2.88 2.94 1f4mE1 ASN 10 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 1f4mE1 ASN 10 HD21 0.02 0.00 -0.00 -0.04 7.03 7.01 1f4mE1 ASN 10 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 1f4mE1 MET 11 H 0.06 0.61 -0.04 -0.55 8.47 8.55 1f4mE1 MET 11 HA 0.06 -0.02 0.42 -0.75 4.52 4.22 1f4mE1 MET 11 HB2 0.06 0.26 0.15 -0.04 2.15 2.58 1f4mE1 MET 11 HB3 0.05 -0.06 -0.02 -0.04 2.03 1.96 1f4mE1 MET 11 HG2 0.01 -0.04 0.10 -0.04 2.63 2.65 1f4mE1 MET 11 HG3 0.02 -0.04 -0.00 -0.04 2.56 2.49 1f4mE1 MET 11 HE3 -0.11 -0.02 -0.06 -0.04 2.10 1.87 1f4mE1 ALA 12 H 0.09 0.49 -0.14 -0.55 8.40 8.30 1f4mE1 ALA 12 HA 0.04 -0.06 0.40 -0.75 4.34 3.96 1f4mE1 ALA 12 HB3 0.11 0.05 0.14 -0.04 1.41 1.68 1f4mE1 ARG 13 H -0.01 0.60 -0.21 -0.55 8.46 8.29 1f4mE1 ARG 13 HA -0.53 0.00 0.45 -0.75 4.34 3.51 1f4mE1 ARG 13 HB2 -0.72 0.04 0.12 -0.04 1.90 1.29 1f4mE1 ARG 13 HB3 -0.11 0.12 0.14 -0.04 1.80 1.91 1f4mE1 ARG 13 HG2 -0.25 -0.06 -0.13 -0.04 1.67 1.18 1f4mE1 ARG 13 HG3 -0.83 -0.03 0.06 -0.04 1.67 0.82 1f4mE1 ARG 13 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1f4mE1 ARG 13 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1f4mE1 PHE 14 H 0.12 0.58 -0.09 -0.55 8.34 8.40 1f4mE1 PHE 14 HA -0.07 -0.00 0.59 -0.75 4.62 4.38 1f4mE1 PHE 14 HB2 -0.04 0.08 0.14 -0.04 3.15 3.29 1f4mE1 PHE 14 HB3 -0.03 0.09 0.16 -0.04 3.06 3.24 1f4mE1 PHE 14 HD2 -0.02 0.03 -0.07 -0.04 7.28 7.17 1f4mE1 PHE 14 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.32 1f4mE1 PHE 14 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1f4mE1 ILE 15 H 0.07 0.66 -0.08 -0.55 8.25 8.35 1f4mE1 ILE 15 HA 0.03 -0.03 0.41 -0.75 4.18 3.83 1f4mE1 ILE 15 HB 0.01 0.17 0.13 -0.04 1.89 2.15 1f4mE1 ILE 15 HG12 0.09 -0.07 0.02 -0.04 1.49 1.49 1f4mE1 ILE 15 HG13 0.10 0.24 0.00 -0.04 1.21 1.51 1f4mE1 ILE 15 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 1f4mE1 ILE 15 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 1f4mE1 ARG 16 H -0.12 0.35 -0.53 -0.55 8.46 7.61 1f4mE1 ARG 16 HA -0.11 0.03 0.46 -0.75 4.34 3.97 1f4mE1 ARG 16 HB2 -0.18 0.16 0.19 -0.04 1.90 2.03 1f4mE1 ARG 16 HB3 -0.19 -0.06 0.05 -0.04 1.80 1.56 1f4mE1 ARG 16 HG2 -0.32 0.01 0.09 -0.04 1.67 1.41 1f4mE1 ARG 16 HG3 -0.22 0.20 0.10 -0.04 1.67 1.71 1f4mE1 ARG 16 HD2 -0.35 -0.04 0.06 -0.04 3.22 2.86 1f4mE1 ARG 16 HD3 -0.22 -0.05 0.04 -0.04 3.22 2.95 1f4mE1 SER 17 H -0.22 0.31 -0.03 -0.55 8.46 7.97 1f4mE1 SER 17 HA -0.11 0.02 0.41 -0.75 4.49 4.05 1f4mE1 SER 17 HB2 -0.25 -0.03 0.07 -0.04 3.95 3.69 1f4mE1 SER 17 HB3 -0.22 0.02 0.15 -0.04 3.93 3.83 1f4mE1 GLN 18 H -0.30 0.48 -0.23 -0.55 8.47 7.87 1f4mE1 GLN 18 HA -0.15 0.02 0.43 -0.75 4.36 3.91 1f4mE1 GLN 18 HB2 -0.06 0.08 0.16 -0.04 2.15 2.29 1f4mE1 GLN 18 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.91 1f4mE1 GLN 18 HG2 -0.07 -0.04 0.01 -0.04 2.40 2.26 1f4mE1 GLN 18 HG3 -0.50 0.16 0.01 -0.04 2.39 2.02 1f4mE1 GLN 18 HE21 0.18 -0.01 -0.03 -0.04 6.97 7.08 1f4mE1 GLN 18 HE22 0.20 -0.01 -0.02 -0.04 7.69 7.82 1f4mE1 ALA 19 H -0.04 0.70 -0.01 -0.55 8.40 8.50 1f4mE1 ALA 19 HA -0.00 -0.02 0.46 -0.75 4.34 4.02 1f4mE1 ALA 19 HB3 0.03 0.06 0.13 -0.04 1.41 1.59 1f4mE1 LEU 20 H -0.00 0.68 -0.16 -0.55 8.37 8.34 1f4mE1 LEU 20 HA -0.03 -0.01 0.43 -0.75 4.35 3.98 1f4mE1 LEU 20 HB2 0.03 0.31 0.18 -0.04 1.64 2.11 1f4mE1 LEU 20 HB3 -0.03 0.03 0.02 -0.04 1.64 1.61 1f4mE1 LEU 20 HG -0.05 -0.05 0.03 -0.04 1.64 1.53 1f4mE1 LEU 20 HD13 -0.17 -0.01 0.02 -0.04 0.93 0.73 1f4mE1 LEU 20 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1f4mE1 THR 21 H -0.05 0.55 -0.21 -0.55 8.28 8.02 1f4mE1 THR 21 HA -0.04 -0.01 0.48 -0.75 4.39 4.06 1f4mE1 THR 21 HB -0.04 0.18 0.18 -0.04 4.32 4.60 1f4mE1 THR 21 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.11 1f4mE1 ILE 22 H -0.02 0.45 -0.28 -0.55 8.25 7.85 1f4mE1 ILE 22 HA -0.01 -0.00 0.46 -0.75 4.18 3.87 1f4mE1 ILE 22 HB -0.01 0.21 0.22 -0.04 1.89 2.28 1f4mE1 ILE 22 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 1f4mE1 ILE 22 HG13 -0.01 0.18 0.04 -0.04 1.21 1.37 1f4mE1 ILE 22 HG23 -0.00 -0.03 -0.14 -0.04 0.93 0.71 1f4mE1 ILE 22 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1f4mE1 LEU 23 H -0.02 0.39 -0.26 -0.55 8.37 7.93 1f4mE1 LEU 23 HA -0.02 -0.02 0.44 -0.75 4.35 3.99 1f4mE1 LEU 23 HB2 -0.04 0.01 0.09 -0.04 1.64 1.65 1f4mE1 LEU 23 HB3 -0.04 0.25 0.23 -0.04 1.64 2.04 1f4mE1 LEU 23 HG -0.04 -0.02 -0.23 -0.04 1.64 1.31 1f4mE1 LEU 23 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 1f4mE1 LEU 23 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 1f4mE1 GLU 24 H -0.03 0.47 -0.11 -0.55 8.60 8.39 1f4mE1 GLU 24 HA -0.02 0.03 0.41 -0.75 4.29 3.95 1f4mE1 GLU 24 HB2 -0.02 0.11 0.23 -0.04 2.09 2.37 1f4mE1 GLU 24 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.95 1f4mE1 GLU 24 HG2 -0.03 0.18 0.13 -0.04 2.34 2.59 1f4mE1 GLU 24 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.33 1f4mE1 LYS 25 H -0.01 0.47 0.01 -0.55 8.42 8.33 1f4mE1 LYS 25 HA -0.01 0.01 0.35 -0.75 4.32 3.91 1f4mE1 LYS 25 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 1f4mE1 LYS 25 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1f4mE1 LYS 25 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.43 1f4mE1 LYS 25 HG3 -0.01 0.26 0.17 -0.04 1.46 1.84 1f4mE1 LYS 25 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1f4mE1 LYS 25 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1f4mE1 LYS 25 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1f4mE1 LYS 25 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1f4mE1 ALA 26 H -0.01 0.51 -0.46 -0.55 8.40 7.90 1f4mE1 ALA 26 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1f4mE1 ALA 26 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1f4mE1 ASN 27 H -0.01 0.66 -0.03 -0.55 8.53 8.60 1f4mE1 ASN 27 HA -0.01 -0.07 0.49 -0.75 4.76 4.41 1f4mE1 ASN 27 HB2 -0.02 0.17 0.28 -0.04 2.88 3.27 1f4mE1 ASN 27 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 1f4mE1 ASN 27 HD21 -0.03 -0.12 -0.06 -0.04 7.03 6.78 1f4mE1 ASN 27 HD22 -0.03 -0.05 -0.19 -0.04 7.74 7.43 1f4mE1 GLU 28 H -0.01 0.62 -0.05 -0.55 8.60 8.60 1f4mE1 GLU 28 HA -0.01 0.03 0.38 -0.75 4.29 3.94 1f4mE1 GLU 28 HB2 -0.01 0.04 0.08 -0.04 2.09 2.17 1f4mE1 GLU 28 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.91 1f4mE1 GLU 28 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1f4mE1 GLU 28 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1f4mE1 LEU 29 H -0.01 0.21 -0.59 -0.55 8.37 7.44 1f4mE1 LEU 29 HA -0.00 0.14 0.76 -0.75 4.35 4.49 1f4mE1 LEU 29 HB2 -0.00 0.01 0.08 -0.04 1.64 1.68 1f4mE1 LEU 29 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.63 1f4mE1 LEU 29 HG -0.00 0.16 -0.00 -0.04 1.64 1.75 1f4mE1 LEU 29 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1f4mE1 LEU 29 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1f4mE1 ASP 30 H -0.01 0.33 -0.35 -0.55 8.40 7.83 1f4mE1 ASP 30 HA -0.01 0.01 0.36 -0.75 4.63 4.24 1f4mE1 ASP 30 HB2 -0.00 0.18 -0.24 -0.04 2.71 2.61 1f4mE1 ASP 30 HB3 -0.00 -0.12 0.31 -0.04 2.70 2.85 1f4mE1 ALA 31 H -0.01 0.82 0.01 -0.55 8.40 8.67 1f4mE1 ALA 31 HA -0.00 0.16 0.75 -0.75 4.34 4.50 1f4mE1 ALA 31 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 1f4mE1 ASP 32 H -0.00 0.42 -0.17 -0.55 8.40 8.09 1f4mE1 ASP 32 HA -0.01 0.07 0.30 -0.75 4.63 4.24 1f4mE1 ASP 32 HB2 -0.00 -0.04 0.13 -0.04 2.71 2.76 1f4mE1 ASP 32 HB3 -0.01 0.03 -0.01 -0.04 2.70 2.67 1f4mE1 GLU 33 H -0.00 0.16 -0.08 -0.55 8.60 8.13 1f4mE1 GLU 33 HA -0.00 0.08 0.38 -0.75 4.29 4.00 1f4mE1 GLU 33 HB2 0.00 -0.01 0.06 -0.04 2.09 2.09 1f4mE1 GLU 33 HB3 0.00 0.05 0.01 -0.04 1.99 2.00 1f4mE1 GLU 33 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1f4mE1 GLU 33 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 1f4mE1 ILE 34 H -0.00 0.12 -0.27 -0.55 8.25 7.55 1f4mE1 ILE 34 HA 0.00 0.06 0.50 -0.75 4.18 3.99 1f4mE1 ILE 34 HB -0.00 0.09 0.12 -0.04 1.89 2.06 1f4mE1 ILE 34 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 1f4mE1 ILE 34 HG13 0.00 -0.08 0.01 -0.04 1.21 1.10 1f4mE1 ILE 34 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1f4mE1 ILE 34 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1f4mE1 ALA 35 H -0.01 0.71 -0.03 -0.55 8.40 8.53 1f4mE1 ALA 35 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1f4mE1 ALA 35 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1f4mE1 ASP 36 H -0.01 0.48 -0.32 -0.55 8.40 8.00 1f4mE1 ASP 36 HA -0.02 0.03 0.47 -0.75 4.63 4.36 1f4mE1 ASP 36 HB2 -0.01 0.17 0.12 -0.04 2.71 2.94 1f4mE1 ASP 36 HB3 -0.00 0.07 0.05 -0.04 2.70 2.78 1f4mE1 ILE 37 H 0.00 0.40 -0.14 -0.55 8.25 7.96 1f4mE1 ILE 37 HA 0.01 0.05 0.58 -0.75 4.18 4.08 1f4mE1 ILE 37 HB 0.01 0.10 0.13 -0.04 1.89 2.09 1f4mE1 ILE 37 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 1f4mE1 ILE 37 HG13 0.01 0.35 0.18 -0.04 1.21 1.70 1f4mE1 ILE 37 HG23 0.03 -0.02 0.01 -0.04 0.93 0.91 1f4mE1 ILE 37 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1f4mE1 ALA 38 H -0.00 0.44 -0.23 -0.55 8.40 8.05 1f4mE1 ALA 38 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1f4mE1 ALA 38 HB3 -0.01 0.10 0.05 -0.04 1.41 1.51 1f4mE1 GLU 39 H -0.02 0.35 -0.34 -0.55 8.60 8.04 1f4mE1 GLU 39 HA -0.05 0.05 0.44 -0.75 4.29 3.98 1f4mE1 GLU 39 HB2 -0.05 0.09 0.13 -0.04 2.09 2.23 1f4mE1 GLU 39 HB3 -0.04 0.11 0.15 -0.04 1.99 2.17 1f4mE1 GLU 39 HG2 -0.06 0.01 0.00 -0.04 2.34 2.26 1f4mE1 GLU 39 HG3 -0.05 -0.05 -0.13 -0.04 2.34 2.06 1f4mE1 SER 40 H -0.03 0.39 -0.12 -0.55 8.46 8.15 1f4mE1 SER 40 HA -0.23 0.00 0.38 -0.75 4.49 3.90 1f4mE1 SER 40 HB2 -0.04 0.05 0.17 -0.04 3.95 4.09 1f4mE1 SER 40 HB3 0.01 0.14 0.19 -0.04 3.93 4.22 1f4mE1 ILE 41 H 0.02 0.63 -0.23 -0.55 8.25 8.12 1f4mE1 ILE 41 HA 0.12 -0.02 0.40 -0.75 4.18 3.92 1f4mE1 ILE 41 HB 0.04 0.10 0.16 -0.04 1.89 2.15 1f4mE1 ILE 41 HG12 0.08 -0.06 0.04 -0.04 1.49 1.51 1f4mE1 ILE 41 HG13 0.06 0.24 0.08 -0.04 1.21 1.55 1f4mE1 ILE 41 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1f4mE1 ILE 41 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.83 1f4mE1 HIS 42 H 0.09 0.48 -0.28 -0.55 8.41 8.15 1f4mE1 HIS 42 HA -0.03 0.00 0.52 -0.75 4.63 4.36 1f4mE1 HIS 42 HB2 -0.04 -0.01 0.14 -0.04 3.26 3.31 1f4mE1 HIS 42 HB3 -0.05 0.16 0.27 -0.04 3.20 3.53 1f4mE1 HIS 42 HD2 -0.05 0.04 0.03 -0.04 6.97 6.94 1f4mE1 HIS 42 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 1f4mE1 ASP 43 H 0.02 0.61 -0.04 -0.55 8.40 8.45 1f4mE1 ASP 43 HA 0.02 0.04 0.51 -0.75 4.63 4.44 1f4mE1 ASP 43 HB2 -0.20 0.06 0.15 -0.04 2.71 2.67 1f4mE1 ASP 43 HB3 -0.05 -0.04 0.02 -0.04 2.70 2.58 1f4mE1 HIS 44 H -0.17 0.82 0.06 -0.55 8.41 8.57 1f4mE1 HIS 44 HA 0.01 0.03 0.47 -0.75 4.63 4.38 1f4mE1 HIS 44 HB2 0.01 0.06 0.14 -0.04 3.26 3.43 1f4mE1 HIS 44 HB3 0.01 -0.04 0.03 -0.04 3.20 3.15 1f4mE1 HIS 44 HD2 0.01 -0.04 -0.17 -0.04 6.97 6.73 1f4mE1 HIS 44 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1f4mE1 ALA 45 H 0.04 0.58 -0.16 -0.55 8.40 8.32 1f4mE1 ALA 45 HA 0.04 -0.01 0.46 -0.75 4.34 4.07 1f4mE1 ALA 45 HB3 -0.04 0.08 0.12 -0.04 1.41 1.53 1f4mE1 ASP 46 H -0.11 0.53 -0.20 -0.55 8.40 8.06 1f4mE1 ASP 46 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 1f4mE1 ASP 46 HB2 -0.31 0.20 0.22 -0.04 2.71 2.77 1f4mE1 ASP 46 HB3 -0.06 0.09 0.11 -0.04 2.70 2.81 1f4mE1 GLU 47 H 0.03 0.40 -0.46 -0.55 8.60 8.02 1f4mE1 GLU 47 HA 0.03 -0.03 0.45 -0.75 4.29 3.98 1f4mE1 GLU 47 HB2 0.07 0.09 0.19 -0.04 2.09 2.40 1f4mE1 GLU 47 HB3 0.07 0.28 0.25 -0.04 1.99 2.55 1f4mE1 GLU 47 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1f4mE1 GLU 47 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 1f4mE1 ILE 48 H 0.05 0.51 -0.08 -0.55 8.25 8.18 1f4mE1 ILE 48 HA 0.01 -0.02 0.38 -0.75 4.18 3.79 1f4mE1 ILE 48 HB 0.06 0.18 0.24 -0.04 1.89 2.33 1f4mE1 ILE 48 HG12 0.02 -0.06 0.04 -0.04 1.49 1.44 1f4mE1 ILE 48 HG13 0.04 0.31 0.12 -0.04 1.21 1.64 1f4mE1 ILE 48 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1f4mE1 ILE 48 HD13 0.03 -0.03 -0.00 -0.04 0.88 0.84 1f4mE1 TYR 49 H 0.15 0.63 -0.11 -0.55 8.29 8.41 1f4mE1 TYR 49 HA -0.00 0.02 0.38 -0.75 4.56 4.20 1f4mE1 TYR 49 HB2 -0.02 0.07 0.00 -0.04 3.06 3.07 1f4mE1 TYR 49 HB3 -0.03 0.08 0.19 -0.04 2.98 3.18 1f4mE1 TYR 49 HD2 0.00 0.03 0.05 -0.04 7.15 7.19 1f4mE1 TYR 49 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1f4mE1 ARG 50 H 0.07 0.66 -0.02 -0.55 8.46 8.62 1f4mE1 ARG 50 HA -0.17 -0.02 0.41 -0.75 4.34 3.80 1f4mE1 ARG 50 HB2 -0.01 0.08 0.21 -0.04 1.90 2.13 1f4mE1 ARG 50 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.70 1f4mE1 ARG 50 HG2 -0.01 -0.07 0.07 -0.04 1.67 1.62 1f4mE1 ARG 50 HG3 0.06 0.24 0.16 -0.04 1.67 2.09 1f4mE1 ARG 50 HD2 0.01 0.01 0.01 -0.04 3.22 3.22 1f4mE1 ARG 50 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 1f4mE1 SER 51 H -0.04 0.61 -0.02 -0.55 8.46 8.46 1f4mE1 SER 51 HA -0.09 -0.04 0.37 -0.75 4.49 3.98 1f4mE1 SER 51 HB2 -0.07 0.13 0.12 -0.04 3.95 4.09 1f4mE1 SER 51 HB3 -0.10 -0.07 0.04 -0.04 3.93 3.76 1f4mE1 ALA 52 H -0.12 0.52 -0.50 -0.55 8.40 7.75 1f4mE1 ALA 52 HA -0.55 -0.02 0.53 -0.75 4.34 3.54 1f4mE1 ALA 52 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1f4mE1 LEU 53 H -0.21 0.68 0.17 -0.55 8.37 8.46 1f4mE1 LEU 53 HA -0.06 0.11 0.43 -0.75 4.35 4.08 1f4mE1 LEU 53 HB2 -0.26 0.08 0.18 -0.04 1.64 1.60 1f4mE1 LEU 53 HB3 -0.15 -0.06 0.01 -0.04 1.64 1.39 1f4mE1 LEU 53 HG -0.56 0.04 0.04 -0.04 1.64 1.11 1f4mE1 LEU 53 HD13 -0.60 -0.03 -0.04 -0.04 0.93 0.22 1f4mE1 LEU 53 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.75 1f4mE1 ALA 54 H -0.13 0.53 -0.22 -0.55 8.40 8.03 1f4mE1 ALA 54 HA -0.05 0.04 0.51 -0.75 4.34 4.08 1f4mE1 ALA 54 HB3 -0.07 0.00 0.05 -0.04 1.41 1.35 1f4mE1 ARG 55 H -0.17 0.48 -0.04 -0.55 8.46 8.17 1f4mE1 ARG 55 HA -0.05 0.04 0.53 -0.75 4.34 4.10 1f4mE1 ARG 55 HB2 -0.20 0.14 0.22 -0.04 1.90 2.02 1f4mE1 ARG 55 HB3 -0.48 0.01 0.12 -0.04 1.80 1.40 1f4mE1 ARG 55 HG2 -0.06 -0.04 0.08 -0.04 1.67 1.60 1f4mE1 ARG 55 HG3 -0.13 -0.05 0.03 -0.04 1.67 1.48 1f4mE1 ARG 55 HD2 -0.02 -0.00 -0.13 -0.04 3.22 3.03 1f4mE1 ARG 55 HD3 0.06 0.04 0.07 -0.04 3.22 3.35 1f4mE1 PHE 56 H -0.09 0.65 -0.08 -0.55 8.34 8.27 1f4mE1 PHE 56 HA -0.01 0.06 0.72 -0.75 4.62 4.64 1f4mE1 PHE 56 HB2 -0.02 0.22 0.05 -0.04 3.15 3.36 1f4mE1 PHE 56 HB3 -0.01 -0.10 0.06 -0.04 3.06 2.96 1f4mE1 PHE 56 HD2 -0.00 0.06 -0.11 -0.04 7.28 7.19 1f4mE1 PHE 56 HE2 0.01 -0.05 0.00 -0.04 7.38 7.30 1f4mE1 PHE 56 HZ 0.01 -0.05 0.01 -0.04 7.32 7.24 1f4mE1 GLY 57 H 0.05 0.14 -0.55 -0.55 8.43 7.52 1f4mE1 GLY 57 HA2 0.02 0.08 0.18 -0.51 4.01 3.77 1f4mE1 GLY 57 HA3 0.04 0.07 0.38 -0.51 4.01 4.00