============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 28 0.840 50.663 32.502 13.654 -99.200 -91.000 HIS 37 0.900 50.918 26.754 15.771 -99.200 -91.000 PHE 42 1.000 49.303 16.888 14.053 -99.200 -91.000 TYR 46 0.840 51.470 13.043 16.296 -99.200 -91.000 TRP 50 1.040 52.322 15.095 9.737 -99.200 -91.000 TRP6 50 1.020 50.210 14.150 10.232 -99.200 -91.000 HIS 51 0.900 52.118 17.285 2.556 -99.200 -91.000 PHE 58 1.000 39.940 23.872 1.505 -99.200 -91.000 TYR 61 0.840 41.114 12.543 -5.482 -99.200 -91.000 HIS 64 0.900 44.482 9.896 3.492 -99.200 -91.000 HIS 68 0.900 49.436 8.222 10.239 -99.200 -91.000 PHE 69 1.000 41.835 13.287 5.029 -99.200 -91.000 TYR 71 0.840 36.363 18.728 5.815 -99.200 -91.000 PHE 72 1.000 40.234 20.193 12.792 -99.200 -91.000 TYR 73 0.840 33.100 22.696 8.601 -99.200 -91.000 PHE 82 1.000 47.342 15.938 2.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmiA1 LYS 5 HA 0.03 -0.05 0.20 -0.75 4.32 3.74 1cmiA1 LYS 5 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 1cmiA1 LYS 5 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 1cmiA1 LYS 5 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 1cmiA1 LYS 5 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1cmiA1 LYS 5 HD2 0.02 0.01 0.00 -0.04 1.69 1.69 1cmiA1 LYS 5 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1cmiA1 LYS 5 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1cmiA1 LYS 5 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1cmiA1 ALA 6 H 0.04 0.03 0.11 -0.55 8.40 8.04 1cmiA1 ALA 6 HA 0.14 0.29 0.65 -0.75 4.34 4.67 1cmiA1 ALA 6 HB3 0.02 -0.04 0.07 -0.04 1.41 1.43 1cmiA1 VAL 7 H 0.18 0.57 0.30 -0.55 8.24 8.74 1cmiA1 VAL 7 HA 0.01 0.13 0.82 -0.75 4.13 4.34 1cmiA1 VAL 7 HB 0.09 -0.08 0.19 -0.04 2.12 2.27 1cmiA1 VAL 7 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.72 1cmiA1 VAL 7 HG23 0.07 0.07 -0.22 -0.04 0.95 0.83 1cmiA1 ILE 8 H -0.03 0.18 0.08 -0.55 8.25 7.93 1cmiA1 ILE 8 HA 0.02 0.04 0.71 -0.75 4.18 4.19 1cmiA1 ILE 8 HB -0.04 0.03 0.13 -0.04 1.89 1.97 1cmiA1 ILE 8 HG12 -0.11 0.00 -0.04 -0.04 1.49 1.31 1cmiA1 ILE 8 HG13 -0.18 0.01 -0.06 -0.04 1.21 0.93 1cmiA1 ILE 8 HG23 -0.01 0.00 -0.20 -0.04 0.93 0.68 1cmiA1 ILE 8 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.61 1cmiA1 LYS 9 H -0.20 0.46 0.50 -0.55 8.42 8.62 1cmiA1 LYS 9 HA -0.17 0.17 0.82 -0.75 4.32 4.39 1cmiA1 LYS 9 HB2 -1.01 0.04 -0.04 -0.04 1.87 0.82 1cmiA1 LYS 9 HB3 -0.31 -0.02 0.01 -0.04 1.79 1.43 1cmiA1 LYS 9 HG2 -0.76 0.03 -0.09 -0.04 1.46 0.59 1cmiA1 LYS 9 HG3 -1.26 -0.01 -0.08 -0.04 1.46 0.07 1cmiA1 LYS 9 HD2 -0.28 -0.01 -0.01 -0.04 1.69 1.35 1cmiA1 LYS 9 HD3 -0.28 0.05 -0.10 -0.04 1.68 1.31 1cmiA1 LYS 9 HE2 -0.53 0.01 -0.08 -0.04 2.99 2.34 1cmiA1 LYS 9 HE3 -0.81 -0.00 -0.05 -0.04 2.99 2.08 1cmiA1 ASN 10 H 0.02 0.31 0.12 -0.55 8.53 8.44 1cmiA1 ASN 10 HA 0.10 0.11 0.56 -0.75 4.76 4.78 1cmiA1 ASN 10 HB2 0.26 0.13 -0.28 -0.04 2.88 2.95 1cmiA1 ASN 10 HB3 0.45 -0.10 0.10 -0.04 2.79 3.20 1cmiA1 ASN 10 HD21 0.05 -0.02 -0.03 -0.04 7.03 7.00 1cmiA1 ASN 10 HD22 0.14 0.03 -0.01 -0.04 7.74 7.86 1cmiA1 ALA 11 H 0.09 0.25 0.12 -0.55 8.40 8.31 1cmiA1 ALA 11 HA 0.15 0.20 1.15 -0.75 4.34 5.09 1cmiA1 ALA 11 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 1cmiA1 ASP 12 H 0.16 0.46 0.43 -0.55 8.40 8.90 1cmiA1 ASP 12 HA 0.10 0.20 0.89 -0.75 4.63 5.07 1cmiA1 ASP 12 HB2 0.22 0.06 -0.07 -0.04 2.71 2.88 1cmiA1 ASP 12 HB3 0.21 -0.18 0.01 -0.04 2.70 2.70 1cmiA1 MET 13 H 0.10 0.01 0.16 -0.55 8.47 8.19 1cmiA1 MET 13 HA 0.02 0.39 0.59 -0.75 4.52 4.77 1cmiA1 MET 13 HB2 -0.00 -0.09 0.07 -0.04 2.15 2.10 1cmiA1 MET 13 HB3 0.06 0.07 0.01 -0.04 2.03 2.13 1cmiA1 MET 13 HG2 0.07 -0.02 0.01 -0.04 2.63 2.65 1cmiA1 MET 13 HG3 0.01 -0.01 -0.17 -0.04 2.56 2.35 1cmiA1 MET 13 HE3 0.22 -0.01 -0.26 -0.04 2.10 2.00 1cmiA1 SER 14 H -0.01 0.18 0.21 -0.55 8.46 8.29 1cmiA1 SER 14 HA 0.02 0.17 0.51 -0.75 4.49 4.44 1cmiA1 SER 14 HB2 0.03 -0.02 0.16 -0.04 3.95 4.08 1cmiA1 SER 14 HB3 0.03 0.17 0.19 -0.04 3.93 4.28 1cmiA1 GLU 15 H 0.01 0.23 0.19 -0.55 8.60 8.48 1cmiA1 GLU 15 HA -0.01 0.11 0.34 -0.75 4.29 3.98 1cmiA1 GLU 15 HB2 -0.00 0.05 0.06 -0.04 2.09 2.16 1cmiA1 GLU 15 HB3 0.00 0.07 0.14 -0.04 1.99 2.16 1cmiA1 GLU 15 HG2 0.01 -0.05 0.15 -0.04 2.34 2.41 1cmiA1 GLU 15 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1cmiA1 GLU 16 H 0.02 0.02 -0.43 -0.55 8.60 7.67 1cmiA1 GLU 16 HA 0.01 0.16 0.55 -0.75 4.29 4.26 1cmiA1 GLU 16 HB2 0.05 -0.03 0.07 -0.04 2.09 2.13 1cmiA1 GLU 16 HB3 0.03 0.08 0.00 -0.04 1.99 2.07 1cmiA1 GLU 16 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 1cmiA1 GLU 16 HG3 0.02 -0.11 0.02 -0.04 2.34 2.23 1cmiA1 MET 17 H 0.03 0.06 -0.04 -0.55 8.47 7.97 1cmiA1 MET 17 HA 0.03 0.11 0.38 -0.75 4.52 4.28 1cmiA1 MET 17 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.24 1cmiA1 MET 17 HB3 -0.03 -0.00 0.07 -0.04 2.03 2.03 1cmiA1 MET 17 HG2 -0.05 -0.03 -0.07 -0.04 2.63 2.43 1cmiA1 MET 17 HG3 -0.91 0.06 0.03 -0.04 2.56 1.69 1cmiA1 MET 17 HE3 -0.01 0.02 0.05 -0.04 2.10 2.12 1cmiA1 GLN 18 H -0.01 0.51 -0.46 -0.55 8.47 7.97 1cmiA1 GLN 18 HA -0.07 0.03 0.37 -0.75 4.36 3.93 1cmiA1 GLN 18 HB2 -0.03 0.04 -0.16 -0.04 2.15 1.96 1cmiA1 GLN 18 HB3 -0.03 0.08 -0.02 -0.04 2.02 2.01 1cmiA1 GLN 18 HG2 -0.10 0.03 -0.23 -0.04 2.40 2.05 1cmiA1 GLN 18 HG3 -0.14 -0.07 -0.05 -0.04 2.39 2.09 1cmiA1 GLN 18 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.87 1cmiA1 GLN 18 HE22 -0.07 -0.01 -0.06 -0.04 7.69 7.51 1cmiA1 GLN 19 H -0.02 0.35 -0.29 -0.55 8.47 7.97 1cmiA1 GLN 19 HA -0.06 0.02 0.43 -0.75 4.36 3.99 1cmiA1 GLN 19 HB2 -0.02 0.16 0.22 -0.04 2.15 2.47 1cmiA1 GLN 19 HB3 -0.00 0.09 0.09 -0.04 2.02 2.16 1cmiA1 GLN 19 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 1cmiA1 GLN 19 HG3 -0.03 -0.02 0.08 -0.04 2.39 2.38 1cmiA1 GLN 19 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 1cmiA1 GLN 19 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1cmiA1 ASP 20 H 0.03 0.34 -0.37 -0.55 8.40 7.85 1cmiA1 ASP 20 HA 0.05 0.03 0.41 -0.75 4.63 4.36 1cmiA1 ASP 20 HB2 0.09 0.14 0.06 -0.04 2.71 2.96 1cmiA1 ASP 20 HB3 0.05 -0.01 -0.03 -0.04 2.70 2.67 1cmiA1 SER 21 H 0.03 0.30 -0.45 -0.55 8.46 7.79 1cmiA1 SER 21 HA -0.03 0.06 0.39 -0.75 4.49 4.16 1cmiA1 SER 21 HB2 -0.28 0.14 0.10 -0.04 3.95 3.88 1cmiA1 SER 21 HB3 -0.17 -0.04 -0.09 -0.04 3.93 3.59 1cmiA1 VAL 22 H -0.21 0.38 -0.13 -0.55 8.24 7.74 1cmiA1 VAL 22 HA -0.11 0.04 0.31 -0.75 4.13 3.61 1cmiA1 VAL 22 HB -0.10 0.07 0.15 -0.04 2.12 2.19 1cmiA1 VAL 22 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.78 1cmiA1 VAL 22 HG23 -0.41 0.04 -0.00 -0.04 0.95 0.53 1cmiA1 GLU 23 H -0.01 0.51 -0.07 -0.55 8.60 8.48 1cmiA1 GLU 23 HA 0.03 0.01 0.34 -0.75 4.29 3.92 1cmiA1 GLU 23 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1cmiA1 GLU 23 HB3 0.04 0.02 0.12 -0.04 1.99 2.12 1cmiA1 GLU 23 HG2 0.04 -0.02 -0.24 -0.04 2.34 2.08 1cmiA1 GLU 23 HG3 0.02 -0.02 -0.00 -0.04 2.34 2.30 1cmiA1 CYS 24 H 0.09 0.50 -0.27 -0.55 8.50 8.27 1cmiA1 CYS 24 HA 0.15 -0.02 0.35 -0.75 4.58 4.30 1cmiA1 CYS 24 HB2 0.15 0.05 0.13 -0.04 2.97 3.26 1cmiA1 CYS 24 HB3 0.15 0.12 0.14 -0.04 2.97 3.33 1cmiA1 ALA 25 H 0.13 0.58 -0.28 -0.55 8.40 8.28 1cmiA1 ALA 25 HA 0.14 -0.02 0.39 -0.75 4.34 4.09 1cmiA1 ALA 25 HB3 0.22 0.01 0.02 -0.04 1.41 1.63 1cmiA1 THR 26 H 0.10 0.58 -0.22 -0.55 8.28 8.19 1cmiA1 THR 26 HA 0.06 -0.01 0.36 -0.75 4.39 4.05 1cmiA1 THR 26 HB 0.05 0.16 0.17 -0.04 4.32 4.65 1cmiA1 THR 26 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.09 1cmiA1 GLN 27 H 0.07 0.53 -0.07 -0.55 8.47 8.45 1cmiA1 GLN 27 HA -0.00 0.03 0.40 -0.75 4.36 4.03 1cmiA1 GLN 27 HB2 0.10 0.11 0.09 -0.04 2.15 2.40 1cmiA1 GLN 27 HB3 -0.00 -0.04 0.01 -0.04 2.02 1.95 1cmiA1 GLN 27 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 1cmiA1 GLN 27 HG3 0.06 0.21 0.04 -0.04 2.39 2.67 1cmiA1 GLN 27 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 1cmiA1 GLN 27 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.63 1cmiA1 ALA 28 H 0.06 0.45 -0.27 -0.55 8.40 8.09 1cmiA1 ALA 28 HA -0.09 -0.00 0.40 -0.75 4.34 3.90 1cmiA1 ALA 28 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 1cmiA1 LEU 29 H 0.05 0.52 -0.20 -0.55 8.37 8.19 1cmiA1 LEU 29 HA 0.05 0.08 0.49 -0.75 4.35 4.20 1cmiA1 LEU 29 HB2 0.04 0.11 0.13 -0.04 1.64 1.87 1cmiA1 LEU 29 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.54 1cmiA1 LEU 29 HG 0.05 0.10 -0.02 -0.04 1.64 1.72 1cmiA1 LEU 29 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1cmiA1 LEU 29 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1cmiA1 GLU 30 H -0.00 0.48 -0.19 -0.55 8.60 8.34 1cmiA1 GLU 30 HA -0.02 0.01 0.45 -0.75 4.29 3.98 1cmiA1 GLU 30 HB2 -0.03 0.11 0.14 -0.04 2.09 2.27 1cmiA1 GLU 30 HB3 -0.04 -0.07 0.04 -0.04 1.99 1.89 1cmiA1 GLU 30 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 1cmiA1 GLU 30 HG3 0.00 0.12 0.02 -0.04 2.34 2.45 1cmiA1 LYS 31 H -0.07 0.16 -0.58 -0.55 8.42 7.37 1cmiA1 LYS 31 HA -0.18 0.17 0.96 -0.75 4.32 4.52 1cmiA1 LYS 31 HB2 -0.23 -0.02 -0.04 -0.04 1.87 1.54 1cmiA1 LYS 31 HB3 -0.33 0.04 0.09 -0.04 1.79 1.55 1cmiA1 LYS 31 HG2 -1.37 -0.05 -0.28 -0.04 1.46 -0.29 1cmiA1 LYS 31 HG3 -0.44 -0.03 0.03 -0.04 1.46 0.99 1cmiA1 LYS 31 HD2 -0.23 0.00 -0.04 -0.04 1.69 1.38 1cmiA1 LYS 31 HD3 -0.36 -0.01 -0.07 -0.04 1.68 1.20 1cmiA1 LYS 31 HE2 -0.44 -0.04 -0.05 -0.04 2.99 2.42 1cmiA1 LYS 31 HE3 -0.26 -0.00 -0.02 -0.04 2.99 2.67 1cmiA1 TYR 32 H 0.05 0.84 0.18 -0.55 8.29 8.81 1cmiA1 TYR 32 HA -0.03 0.17 1.10 -0.75 4.56 5.05 1cmiA1 TYR 32 HB2 -0.03 0.08 -0.04 -0.04 3.06 3.03 1cmiA1 TYR 32 HB3 -0.02 -0.20 -0.03 -0.04 2.98 2.69 1cmiA1 TYR 32 HD2 -0.07 0.02 0.03 -0.04 7.15 7.08 1cmiA1 TYR 32 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.65 1cmiA1 ASN 33 H 0.10 0.08 0.16 -0.55 8.53 8.33 1cmiA1 ASN 33 HA 0.04 0.27 0.74 -0.75 4.76 5.05 1cmiA1 ASN 33 HB2 0.04 -0.06 0.09 -0.04 2.88 2.90 1cmiA1 ASN 33 HB3 0.02 -0.00 0.06 -0.04 2.79 2.82 1cmiA1 ASN 33 HD21 -0.00 0.05 -0.01 -0.04 7.03 7.02 1cmiA1 ASN 33 HD22 0.01 -0.05 0.02 -0.04 7.74 7.69 1cmiA1 ILE 34 H 0.09 0.04 0.05 -0.55 8.25 7.88 1cmiA1 ILE 34 HA 0.02 0.21 0.85 -0.75 4.18 4.50 1cmiA1 ILE 34 HB 0.02 -0.04 0.18 -0.04 1.89 2.01 1cmiA1 ILE 34 HG12 0.02 0.08 -0.01 -0.04 1.49 1.54 1cmiA1 ILE 34 HG13 0.04 -0.06 -0.02 -0.04 1.21 1.13 1cmiA1 ILE 34 HG23 -0.00 -0.05 -0.04 -0.04 0.93 0.79 1cmiA1 ILE 34 HD13 0.02 0.02 0.03 -0.04 0.88 0.92 1cmiA1 GLU 35 H 0.00 0.27 0.17 -0.55 8.60 8.50 1cmiA1 GLU 35 HA -0.01 0.09 0.26 -0.75 4.29 3.88 1cmiA1 GLU 35 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.15 1cmiA1 GLU 35 HB3 -0.03 0.16 0.02 -0.04 1.99 2.10 1cmiA1 GLU 35 HG2 0.00 0.04 -0.13 -0.04 2.34 2.21 1cmiA1 GLU 35 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 1cmiA1 LYS 36 H -0.03 0.10 -0.19 -0.55 8.42 7.74 1cmiA1 LYS 36 HA -0.06 0.10 0.44 -0.75 4.32 4.05 1cmiA1 LYS 36 HB2 -0.03 0.03 0.12 -0.04 1.87 1.94 1cmiA1 LYS 36 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.75 1cmiA1 LYS 36 HG2 -0.05 -0.02 0.00 -0.04 1.46 1.35 1cmiA1 LYS 36 HG3 -0.04 0.04 0.05 -0.04 1.46 1.47 1cmiA1 LYS 36 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.50 1cmiA1 LYS 36 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 1cmiA1 LYS 36 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 1cmiA1 LYS 36 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1cmiA1 ASP 37 H -0.08 0.25 -0.12 -0.55 8.40 7.91 1cmiA1 ASP 37 HA -0.22 0.05 0.47 -0.75 4.63 4.17 1cmiA1 ASP 37 HB2 -0.16 0.07 0.11 -0.04 2.71 2.68 1cmiA1 ASP 37 HB3 -0.79 0.03 0.05 -0.04 2.70 1.94 1cmiA1 ILE 38 H -0.09 0.35 -0.27 -0.55 8.25 7.69 1cmiA1 ILE 38 HA -0.06 0.06 0.38 -0.75 4.18 3.80 1cmiA1 ILE 38 HB -0.02 0.06 0.02 -0.04 1.89 1.92 1cmiA1 ILE 38 HG12 0.11 0.11 -0.21 -0.04 1.49 1.46 1cmiA1 ILE 38 HG13 0.04 -0.04 -0.35 -0.04 1.21 0.82 1cmiA1 ILE 38 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.70 1cmiA1 ILE 38 HD13 0.04 0.05 -0.22 -0.04 0.88 0.71 1cmiA1 ALA 39 H -0.07 0.65 -0.13 -0.55 8.40 8.31 1cmiA1 ALA 39 HA -0.05 -0.01 0.26 -0.75 4.34 3.79 1cmiA1 ALA 39 HB3 -0.06 0.05 0.04 -0.04 1.41 1.40 1cmiA1 ALA 40 H -0.10 0.50 -0.18 -0.55 8.40 8.07 1cmiA1 ALA 40 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 1cmiA1 ALA 40 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 1cmiA1 HIS 41 H -0.07 0.58 -0.13 -0.55 8.41 8.25 1cmiA1 HIS 41 HA -0.04 -0.01 0.32 -0.75 4.63 4.14 1cmiA1 HIS 41 HB2 -0.13 0.04 0.13 -0.04 3.26 3.26 1cmiA1 HIS 41 HB3 -0.03 0.12 0.16 -0.04 3.20 3.39 1cmiA1 HIS 41 HD2 0.13 -0.02 -0.01 -0.04 6.97 7.03 1cmiA1 HIS 41 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.72 1cmiA1 ILE 42 H 0.04 0.49 -0.23 -0.55 8.25 8.00 1cmiA1 ILE 42 HA -0.06 0.00 0.30 -0.75 4.18 3.66 1cmiA1 ILE 42 HB -0.06 0.09 0.03 -0.04 1.89 1.91 1cmiA1 ILE 42 HG12 0.10 -0.04 -0.20 -0.04 1.49 1.31 1cmiA1 ILE 42 HG13 0.10 0.19 0.03 -0.04 1.21 1.49 1cmiA1 ILE 42 HG23 -0.20 -0.02 -0.17 -0.04 0.93 0.50 1cmiA1 ILE 42 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 1cmiA1 LYS 43 H -0.07 0.59 -0.18 -0.55 8.42 8.21 1cmiA1 LYS 43 HA -0.07 -0.03 0.28 -0.75 4.32 3.75 1cmiA1 LYS 43 HB2 -0.06 0.01 0.04 -0.04 1.87 1.82 1cmiA1 LYS 43 HB3 -0.05 0.06 0.18 -0.04 1.79 1.94 1cmiA1 LYS 43 HG2 -0.02 -0.07 -0.28 -0.04 1.46 1.05 1cmiA1 LYS 43 HG3 -0.07 -0.02 -0.05 -0.04 1.46 1.28 1cmiA1 LYS 43 HD2 -0.03 0.03 -0.19 -0.04 1.69 1.46 1cmiA1 LYS 43 HD3 0.00 -0.11 -0.38 -0.04 1.68 1.15 1cmiA1 LYS 43 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 1cmiA1 LYS 43 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1cmiA1 LYS 44 H -0.07 0.74 0.01 -0.55 8.42 8.55 1cmiA1 LYS 44 HA -0.03 -0.03 0.35 -0.75 4.32 3.85 1cmiA1 LYS 44 HB2 -0.08 0.17 0.11 -0.04 1.87 2.03 1cmiA1 LYS 44 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 1cmiA1 LYS 44 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1cmiA1 LYS 44 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.41 1cmiA1 LYS 44 HD2 -0.03 0.00 -0.13 -0.04 1.69 1.49 1cmiA1 LYS 44 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1cmiA1 LYS 44 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1cmiA1 LYS 44 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1cmiA1 GLU 45 H -0.15 0.58 -0.27 -0.55 8.60 8.22 1cmiA1 GLU 45 HA -0.10 -0.01 0.41 -0.75 4.29 3.84 1cmiA1 GLU 45 HB2 -0.06 0.14 0.12 -0.04 2.09 2.25 1cmiA1 GLU 45 HB3 -0.06 -0.07 -0.02 -0.04 1.99 1.79 1cmiA1 GLU 45 HG2 -0.49 0.16 0.05 -0.04 2.34 2.02 1cmiA1 GLU 45 HG3 -0.34 -0.04 -0.03 -0.04 2.34 1.88 1cmiA1 PHE 46 H 0.05 0.58 -0.12 -0.55 8.34 8.30 1cmiA1 PHE 46 HA -0.24 -0.02 0.42 -0.75 4.62 4.02 1cmiA1 PHE 46 HB2 -0.67 0.16 0.09 -0.04 3.15 2.70 1cmiA1 PHE 46 HB3 -2.09 -0.00 -0.14 -0.04 3.06 0.79 1cmiA1 PHE 46 HD2 -1.74 0.04 -0.10 -0.04 7.28 5.44 1cmiA1 PHE 46 HE2 -0.51 0.02 -0.19 -0.04 7.38 6.66 1cmiA1 PHE 46 HZ -0.30 0.05 -0.16 -0.04 7.32 6.86 1cmiA1 ASP 47 H -0.01 0.59 -0.19 -0.55 8.40 8.24 1cmiA1 ASP 47 HA 0.31 0.08 0.03 -0.75 4.63 4.30 1cmiA1 ASP 47 HB2 0.04 0.12 0.08 -0.04 2.71 2.91 1cmiA1 ASP 47 HB3 0.07 -0.02 -0.07 -0.04 2.70 2.64 1cmiA1 LYS 48 H -0.03 0.38 -0.38 -0.55 8.42 7.83 1cmiA1 LYS 48 HA -0.01 0.02 0.44 -0.75 4.32 4.02 1cmiA1 LYS 48 HB2 -0.07 0.15 0.25 -0.04 1.87 2.15 1cmiA1 LYS 48 HB3 -0.06 -0.05 -0.02 -0.04 1.79 1.62 1cmiA1 LYS 48 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.35 1cmiA1 LYS 48 HG3 -0.03 0.22 0.06 -0.04 1.46 1.67 1cmiA1 LYS 48 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 1cmiA1 LYS 48 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1cmiA1 LYS 48 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1cmiA1 LYS 48 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1cmiA1 LYS 49 H -0.14 0.61 0.13 -0.55 8.42 8.46 1cmiA1 LYS 49 HA -0.23 0.04 0.46 -0.75 4.32 3.82 1cmiA1 LYS 49 HB2 -0.24 -0.03 0.11 -0.04 1.87 1.66 1cmiA1 LYS 49 HB3 -0.35 0.03 0.05 -0.04 1.79 1.48 1cmiA1 LYS 49 HG2 -1.31 0.00 -0.13 -0.04 1.46 -0.01 1cmiA1 LYS 49 HG3 -0.45 -0.02 0.08 -0.04 1.46 1.04 1cmiA1 LYS 49 HD2 -0.20 -0.00 -0.01 -0.04 1.69 1.43 1cmiA1 LYS 49 HD3 -0.21 -0.01 -0.05 -0.04 1.68 1.36 1cmiA1 LYS 49 HE2 -0.28 -0.03 -0.04 -0.04 2.99 2.59 1cmiA1 LYS 49 HE3 -0.24 0.01 -0.01 -0.04 2.99 2.70 1cmiA1 TYR 50 H 0.03 0.55 -0.30 -0.55 8.29 8.02 1cmiA1 TYR 50 HA 0.04 0.15 0.98 -0.75 4.56 4.97 1cmiA1 TYR 50 HB2 0.16 0.11 0.00 -0.04 3.06 3.29 1cmiA1 TYR 50 HB3 0.38 -0.05 0.16 -0.04 2.98 3.43 1cmiA1 TYR 50 HD2 -0.43 0.03 -0.04 -0.04 7.15 6.67 1cmiA1 TYR 50 HE2 -0.47 -0.06 -0.06 -0.04 6.85 6.22 1cmiA1 ASN 51 H 0.11 0.17 -0.35 -0.55 8.53 7.91 1cmiA1 ASN 51 HA 0.12 0.13 0.48 -0.75 4.76 4.73 1cmiA1 ASN 51 HB2 0.17 0.17 0.12 -0.04 2.88 3.30 1cmiA1 ASN 51 HB3 0.09 -0.08 0.10 -0.04 2.79 2.86 1cmiA1 ASN 51 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.87 1cmiA1 ASN 51 HD22 0.09 -0.00 -0.09 -0.04 7.74 7.69 1cmiA1 PRO 52 HA 0.21 -0.12 0.42 -0.51 4.44 4.44 1cmiA1 PRO 52 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 1cmiA1 PRO 52 HB3 0.05 -0.04 0.15 -0.04 2.02 2.13 1cmiA1 PRO 52 HG2 0.05 -0.00 0.09 -0.04 2.03 2.13 1cmiA1 PRO 52 HG3 0.07 0.01 0.11 -0.04 2.03 2.18 1cmiA1 PRO 52 HD2 0.07 0.06 0.21 -0.04 3.68 3.98 1cmiA1 PRO 52 HD3 0.09 0.22 0.28 -0.04 3.65 4.20 1cmiA1 THR 53 H -0.12 0.45 0.03 -0.55 8.28 8.09 1cmiA1 THR 53 HA 0.05 -0.06 0.46 -0.75 4.39 4.09 1cmiA1 THR 53 HB -0.02 0.12 0.11 -0.04 4.32 4.50 1cmiA1 THR 53 HG23 -0.23 0.01 -0.06 -0.04 1.22 0.89 1cmiA1 TRP 54 H 0.16 0.10 0.12 -0.55 7.97 7.80 1cmiA1 TRP 54 HA -0.14 0.26 1.09 -0.75 4.62 5.08 1cmiA1 TRP 54 HB2 -0.07 -0.02 -0.03 -0.04 3.23 3.07 1cmiA1 TRP 54 HB3 -0.14 -0.02 -0.00 -0.04 3.23 3.03 1cmiA1 TRP 54 HD1 0.07 -0.11 -0.41 -0.04 7.22 6.73 1cmiA1 TRP 54 HE1 0.21 0.39 -0.31 -0.04 10.20 10.45 1cmiA1 TRP 54 HE3 -0.10 -0.03 -0.35 -0.04 7.59 7.07 1cmiA1 TRP 54 HZ2 0.16 0.06 -0.07 -0.04 7.44 7.56 1cmiA1 TRP 54 HZ3 -0.01 -0.03 -0.32 -0.04 7.13 6.73 1cmiA1 TRP 54 HH2 0.04 -0.07 -0.08 -0.04 7.19 7.04 1cmiA1 HIS 55 H -0.12 0.54 0.36 -0.55 8.41 8.64 1cmiA1 HIS 55 HA -0.12 0.10 0.76 -0.75 4.63 4.62 1cmiA1 HIS 55 HB2 -1.13 -0.02 0.01 -0.04 3.26 2.08 1cmiA1 HIS 55 HB3 -0.20 -0.02 0.05 -0.04 3.20 2.98 1cmiA1 HIS 55 HD2 -0.03 -0.05 -0.01 -0.04 6.97 6.84 1cmiA1 HIS 55 HE1 -0.06 0.26 -0.00 -0.04 7.75 7.90 1cmiA1 CYS 56 H -0.03 0.20 0.17 -0.55 8.50 8.30 1cmiA1 CYS 56 HA -0.03 0.40 1.21 -0.75 4.58 5.40 1cmiA1 CYS 56 HB2 -0.08 -0.04 -0.17 -0.04 2.97 2.65 1cmiA1 CYS 56 HB3 -0.06 0.03 0.08 -0.04 2.97 2.98 1cmiA1 ILE 57 H -0.00 0.73 0.37 -0.55 8.25 8.80 1cmiA1 ILE 57 HA -0.14 0.16 1.01 -0.75 4.18 4.46 1cmiA1 ILE 57 HB -0.10 -0.04 0.07 -0.04 1.89 1.78 1cmiA1 ILE 57 HG12 -0.09 0.06 -0.15 -0.04 1.49 1.28 1cmiA1 ILE 57 HG13 0.06 -0.06 -0.45 -0.04 1.21 0.72 1cmiA1 ILE 57 HG23 -0.89 0.00 -0.17 -0.04 0.93 -0.16 1cmiA1 ILE 57 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.74 1cmiA1 VAL 58 H -0.15 0.22 0.14 -0.55 8.24 7.89 1cmiA1 VAL 58 HA 0.02 0.44 1.13 -0.75 4.13 4.97 1cmiA1 VAL 58 HB -0.04 -0.06 0.07 -0.04 2.12 2.05 1cmiA1 VAL 58 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 1cmiA1 VAL 58 HG23 -0.05 -0.01 -0.30 -0.04 0.95 0.55 1cmiA1 GLY 59 H 0.17 0.60 0.35 -0.55 8.43 9.01 1cmiA1 GLY 59 HA2 0.07 0.03 0.42 -0.51 4.01 4.03 1cmiA1 GLY 59 HA3 0.18 0.06 0.42 -0.51 4.01 4.16 1cmiA1 ARG 60 H 0.12 0.07 0.22 -0.55 8.46 8.31 1cmiA1 ARG 60 HA 0.00 0.25 1.02 -0.75 4.34 4.86 1cmiA1 ARG 60 HB2 0.02 -0.05 0.13 -0.04 1.90 1.97 1cmiA1 ARG 60 HB3 -0.01 0.04 0.11 -0.04 1.80 1.90 1cmiA1 ARG 60 HG2 -0.05 0.34 0.16 -0.04 1.67 2.08 1cmiA1 ARG 60 HG3 0.00 -0.17 -0.11 -0.04 1.67 1.35 1cmiA1 ARG 60 HD2 -0.02 0.02 0.01 -0.04 3.22 3.18 1cmiA1 ARG 60 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.14 1cmiA1 ASN 61 H 0.17 0.01 0.07 -0.55 8.53 8.23 1cmiA1 ASN 61 HA -0.02 0.20 0.87 -0.75 4.76 5.06 1cmiA1 ASN 61 HB2 0.03 0.03 -0.18 -0.04 2.88 2.72 1cmiA1 ASN 61 HB3 0.06 -0.04 0.14 -0.04 2.79 2.91 1cmiA1 ASN 61 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1cmiA1 ASN 61 HD22 0.00 0.05 0.00 -0.04 7.74 7.75 1cmiA1 PHE 62 H -0.21 0.37 0.08 -0.55 8.34 8.03 1cmiA1 PHE 62 HA 0.01 0.06 0.40 -0.75 4.62 4.33 1cmiA1 PHE 62 HB2 0.01 0.04 0.06 -0.04 3.15 3.22 1cmiA1 PHE 62 HB3 0.01 0.16 -0.16 -0.04 3.06 3.03 1cmiA1 PHE 62 HD2 0.00 -0.05 -0.55 -0.04 7.28 6.64 1cmiA1 PHE 62 HE2 -0.01 0.01 -0.29 -0.04 7.38 7.06 1cmiA1 PHE 62 HZ 0.01 0.04 -0.29 -0.04 7.32 7.03 1cmiA1 GLY 63 H 0.19 0.27 0.18 -0.55 8.43 8.52 1cmiA1 GLY 63 HA2 -0.06 0.18 0.81 -0.51 4.01 4.44 1cmiA1 GLY 63 HA3 0.03 0.04 0.28 -0.51 4.01 3.84 1cmiA1 SER 64 H 0.07 0.29 0.14 -0.55 8.46 8.41 1cmiA1 SER 64 HA 0.13 0.17 0.71 -0.75 4.49 4.74 1cmiA1 SER 64 HB2 0.11 0.00 -0.06 -0.04 3.95 3.96 1cmiA1 SER 64 HB3 0.26 0.04 -0.34 -0.04 3.93 3.85 1cmiA1 TYR 65 H 0.12 0.28 0.06 -0.55 8.29 8.21 1cmiA1 TYR 65 HA -0.04 0.13 0.73 -0.75 4.56 4.63 1cmiA1 TYR 65 HB2 -0.02 -0.01 -0.16 -0.04 3.06 2.83 1cmiA1 TYR 65 HB3 -0.02 -0.00 0.07 -0.04 2.98 2.98 1cmiA1 TYR 65 HD2 -0.04 0.02 -0.03 -0.04 7.15 7.06 1cmiA1 TYR 65 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 1cmiA1 VAL 66 H -0.42 0.23 0.08 -0.55 8.24 7.58 1cmiA1 VAL 66 HA -0.18 0.23 0.89 -0.75 4.13 4.31 1cmiA1 VAL 66 HB -0.54 0.04 -0.02 -0.04 2.12 1.56 1cmiA1 VAL 66 HG13 -0.18 0.00 -0.35 -0.04 0.97 0.40 1cmiA1 VAL 66 HG23 -0.90 -0.01 -0.34 -0.04 0.95 -0.34 1cmiA1 THR 67 H -0.17 0.24 0.10 -0.55 8.28 7.90 1cmiA1 THR 67 HA -0.26 0.15 0.87 -0.75 4.39 4.39 1cmiA1 THR 67 HB -0.07 -0.01 0.11 -0.04 4.32 4.30 1cmiA1 THR 67 HG23 -0.11 0.01 -0.11 -0.04 1.22 0.96 1cmiA1 HIS 68 H -0.46 0.18 0.10 -0.55 8.41 7.69 1cmiA1 HIS 68 HA 0.07 0.28 0.96 -0.75 4.63 5.19 1cmiA1 HIS 68 HB2 0.22 0.18 0.12 -0.04 3.26 3.74 1cmiA1 HIS 68 HB3 0.10 -0.07 -0.25 -0.04 3.20 2.93 1cmiA1 HIS 68 HD2 -0.37 0.01 -0.21 -0.04 6.97 6.36 1cmiA1 HIS 68 HE1 -0.16 -0.08 -0.15 -0.04 7.75 7.32 1cmiA1 GLU 69 H 0.10 0.61 0.33 -0.55 8.60 9.09 1cmiA1 GLU 69 HA -0.06 0.03 0.66 -0.75 4.29 4.16 1cmiA1 GLU 69 HB2 -0.25 0.02 0.11 -0.04 2.09 1.93 1cmiA1 GLU 69 HB3 -0.22 0.03 0.07 -0.04 1.99 1.84 1cmiA1 GLU 69 HG2 -0.11 -0.05 0.03 -0.04 2.34 2.17 1cmiA1 GLU 69 HG3 -0.13 0.04 -0.00 -0.04 2.34 2.21 1cmiA1 THR 70 H -0.00 0.10 0.16 -0.55 8.28 7.99 1cmiA1 THR 70 HA 0.19 0.03 0.35 -0.75 4.39 4.20 1cmiA1 THR 70 HB 0.08 0.00 0.09 -0.04 4.32 4.44 1cmiA1 THR 70 HG23 -0.03 0.01 0.08 -0.04 1.22 1.24 1cmiA1 LYS 71 H 0.18 0.12 0.14 -0.55 8.42 8.31 1cmiA1 LYS 71 HA 0.13 0.48 0.23 -0.75 4.32 4.41 1cmiA1 LYS 71 HB2 0.31 0.26 0.03 -0.04 1.87 2.42 1cmiA1 LYS 71 HB3 0.09 -0.11 0.22 -0.04 1.79 1.95 1cmiA1 LYS 71 HG2 0.09 0.08 0.06 -0.04 1.46 1.65 1cmiA1 LYS 71 HG3 0.11 -0.12 -0.19 -0.04 1.46 1.22 1cmiA1 LYS 71 HD2 0.13 0.04 -0.07 -0.04 1.69 1.74 1cmiA1 LYS 71 HD3 0.09 -0.04 0.01 -0.04 1.68 1.70 1cmiA1 LYS 71 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 1cmiA1 LYS 71 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1cmiA1 HIS 72 H 0.36 0.26 -0.57 -0.55 8.41 7.91 1cmiA1 HIS 72 HA 0.23 0.09 0.74 -0.75 4.63 4.95 1cmiA1 HIS 72 HB2 -0.00 0.18 0.12 -0.04 3.26 3.51 1cmiA1 HIS 72 HB3 -0.31 -0.10 0.19 -0.04 3.20 2.93 1cmiA1 HIS 72 HD2 0.06 0.04 -0.02 -0.04 6.97 7.00 1cmiA1 HIS 72 HE1 0.09 -0.06 -0.04 -0.04 7.75 7.68 1cmiA1 PHE 73 H 0.24 0.07 -0.08 -0.55 8.34 8.02 1cmiA1 PHE 73 HA 0.11 0.29 0.89 -0.75 4.62 5.16 1cmiA1 PHE 73 HB2 -0.65 0.11 -0.25 -0.04 3.15 2.32 1cmiA1 PHE 73 HB3 -0.18 -0.12 -0.05 -0.04 3.06 2.67 1cmiA1 PHE 73 HD2 -0.31 -0.03 -0.27 -0.04 7.28 6.63 1cmiA1 PHE 73 HE2 -0.13 -0.01 -0.16 -0.04 7.38 7.04 1cmiA1 PHE 73 HZ -0.08 -0.00 -0.13 -0.04 7.32 7.06 1cmiA1 ILE 74 H -0.52 0.63 0.31 -0.55 8.25 8.12 1cmiA1 ILE 74 HA 0.05 0.23 0.86 -0.75 4.18 4.57 1cmiA1 ILE 74 HB 0.02 -0.07 -0.11 -0.04 1.89 1.69 1cmiA1 ILE 74 HG12 0.28 0.02 -0.28 -0.04 1.49 1.47 1cmiA1 ILE 74 HG13 0.05 -0.02 0.05 -0.04 1.21 1.26 1cmiA1 ILE 74 HG23 0.04 0.03 -0.03 -0.04 0.93 0.93 1cmiA1 ILE 74 HD13 -0.24 -0.02 -0.06 -0.04 0.88 0.52 1cmiA1 TYR 75 H 0.17 0.58 0.31 -0.55 8.29 8.79 1cmiA1 TYR 75 HA -0.05 0.38 1.06 -0.75 4.56 5.21 1cmiA1 TYR 75 HB2 -0.00 -0.01 0.03 -0.04 3.06 3.04 1cmiA1 TYR 75 HB3 0.12 0.00 0.17 -0.04 2.98 3.23 1cmiA1 TYR 75 HD2 0.02 0.08 -0.07 -0.04 7.15 7.14 1cmiA1 TYR 75 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 1cmiA1 PHE 76 H -0.16 0.63 0.37 -0.55 8.34 8.63 1cmiA1 PHE 76 HA -0.47 0.03 0.80 -0.75 4.62 4.22 1cmiA1 PHE 76 HB2 -0.10 0.13 -0.03 -0.04 3.15 3.11 1cmiA1 PHE 76 HB3 -0.11 -0.08 -0.17 -0.04 3.06 2.66 1cmiA1 PHE 76 HD2 -0.02 0.04 -0.38 -0.04 7.28 6.88 1cmiA1 PHE 76 HE2 -0.04 0.02 -0.22 -0.04 7.38 7.10 1cmiA1 PHE 76 HZ -0.04 0.10 -0.26 -0.04 7.32 7.07 1cmiA1 TYR 77 H 0.12 0.74 0.40 -0.55 8.29 8.99 1cmiA1 TYR 77 HA -0.12 0.26 1.08 -0.75 4.56 5.03 1cmiA1 TYR 77 HB2 -0.02 -0.03 0.20 -0.04 3.06 3.17 1cmiA1 TYR 77 HB3 -0.01 0.12 -0.03 -0.04 2.98 3.02 1cmiA1 TYR 77 HD2 -0.08 0.03 -0.15 -0.04 7.15 6.91 1cmiA1 TYR 77 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 1cmiA1 LEU 78 H 0.03 0.73 0.17 -0.55 8.37 8.75 1cmiA1 LEU 78 HA 0.13 0.14 0.59 -0.75 4.35 4.46 1cmiA1 LEU 78 HB2 0.32 -0.03 -0.26 -0.04 1.64 1.62 1cmiA1 LEU 78 HB3 0.07 -0.03 -0.05 -0.04 1.64 1.59 1cmiA1 LEU 78 HG 0.09 0.01 -0.23 -0.04 1.64 1.47 1cmiA1 LEU 78 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1cmiA1 LEU 78 HD23 0.19 -0.01 -0.20 -0.04 0.89 0.83 1cmiA1 GLY 79 H 0.05 0.25 0.03 -0.55 8.43 8.21 1cmiA1 GLY 79 HA2 0.01 0.07 0.32 -0.51 4.01 3.91 1cmiA1 GLY 79 HA3 0.01 0.02 0.52 -0.51 4.01 4.05 1cmiA1 GLN 80 H -0.03 0.12 0.18 -0.55 8.47 8.20 1cmiA1 GLN 80 HA -0.10 0.22 0.80 -0.75 4.36 4.53 1cmiA1 GLN 80 HB2 -0.06 0.00 0.17 -0.04 2.15 2.22 1cmiA1 GLN 80 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.96 1cmiA1 GLN 80 HG2 -0.03 0.00 -0.15 -0.04 2.40 2.17 1cmiA1 GLN 80 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.33 1cmiA1 GLN 80 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1cmiA1 GLN 80 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1cmiA1 VAL 81 H -0.06 0.46 -0.10 -0.55 8.24 7.99 1cmiA1 VAL 81 HA -0.06 0.21 0.92 -0.75 4.13 4.43 1cmiA1 VAL 81 HB -0.02 -0.06 -0.01 -0.04 2.12 1.98 1cmiA1 VAL 81 HG13 -0.03 0.07 -0.19 -0.04 0.97 0.77 1cmiA1 VAL 81 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 1cmiA1 ALA 82 H 0.04 0.48 0.36 -0.55 8.40 8.73 1cmiA1 ALA 82 HA 0.11 0.25 1.08 -0.75 4.34 5.03 1cmiA1 ALA 82 HB3 0.30 0.00 0.03 -0.04 1.41 1.70 1cmiA1 ILE 83 H -0.26 0.74 0.38 -0.55 8.25 8.56 1cmiA1 ILE 83 HA -0.03 0.35 1.25 -0.75 4.18 5.00 1cmiA1 ILE 83 HB -1.16 -0.04 0.01 -0.04 1.89 0.66 1cmiA1 ILE 83 HG12 -0.11 -0.00 -0.14 -0.04 1.49 1.19 1cmiA1 ILE 83 HG13 -0.18 -0.08 -0.65 -0.04 1.21 0.25 1cmiA1 ILE 83 HG23 -0.11 -0.01 -0.23 -0.04 0.93 0.54 1cmiA1 ILE 83 HD13 -0.17 0.00 -0.17 -0.04 0.88 0.50 1cmiA1 LEU 84 H 0.05 0.71 0.35 -0.55 8.37 8.93 1cmiA1 LEU 84 HA 0.03 0.25 1.07 -0.75 4.35 4.96 1cmiA1 LEU 84 HB2 0.17 0.00 -0.03 -0.04 1.64 1.74 1cmiA1 LEU 84 HB3 0.16 -0.05 0.17 -0.04 1.64 1.88 1cmiA1 LEU 84 HG 0.29 -0.01 -0.29 -0.04 1.64 1.59 1cmiA1 LEU 84 HD13 -0.20 0.03 -0.10 -0.04 0.93 0.62 1cmiA1 LEU 84 HD23 0.16 -0.01 -0.16 -0.04 0.89 0.83 1cmiA1 LEU 85 H -0.07 0.73 0.31 -0.55 8.37 8.79 1cmiA1 LEU 85 HA 0.00 0.31 1.08 -0.75 4.35 4.99 1cmiA1 LEU 85 HB2 -0.11 -0.02 -0.10 -0.04 1.64 1.36 1cmiA1 LEU 85 HB3 -0.08 -0.04 0.08 -0.04 1.64 1.55 1cmiA1 LEU 85 HG -0.03 -0.00 -0.31 -0.04 1.64 1.25 1cmiA1 LEU 85 HD13 -0.22 0.05 -0.12 -0.04 0.93 0.60 1cmiA1 LEU 85 HD23 -1.38 -0.01 -0.12 -0.04 0.89 -0.67 1cmiA1 PHE 86 H -0.09 0.56 0.33 -0.55 8.34 8.59 1cmiA1 PHE 86 HA 0.17 0.18 0.76 -0.75 4.62 4.97 1cmiA1 PHE 86 HB2 0.18 0.10 0.11 -0.04 3.15 3.50 1cmiA1 PHE 86 HB3 -0.11 -0.06 -0.25 -0.04 3.06 2.60 1cmiA1 PHE 86 HD2 0.05 0.04 -0.41 -0.04 7.28 6.92 1cmiA1 PHE 86 HE2 -0.07 0.03 -0.19 -0.04 7.38 7.11 1cmiA1 PHE 86 HZ -0.15 -0.01 -0.12 -0.04 7.32 7.01 1cmiA1 LYS 87 H -0.13 0.49 0.33 -0.55 8.42 8.56 1cmiA1 LYS 87 HA -0.53 0.23 1.14 -0.75 4.32 4.40 1cmiA1 LYS 87 HB2 -3.34 -0.04 -0.06 -0.04 1.87 -1.61 1cmiA1 LYS 87 HB3 -0.87 -0.06 0.16 -0.04 1.79 0.99 1cmiA1 LYS 87 HG2 -0.44 -0.14 -0.22 -0.04 1.46 0.61 1cmiA1 LYS 87 HG3 -0.73 0.26 -0.08 -0.04 1.46 0.87 1cmiA1 LYS 87 HD2 -0.73 0.06 -0.20 -0.04 1.69 0.78 1cmiA1 LYS 87 HD3 -0.38 -0.13 -0.07 -0.04 1.68 1.07 1cmiA1 LYS 87 HE2 -0.17 -0.19 -0.02 -0.04 2.99 2.57 1cmiA1 LYS 87 HE3 -0.17 0.01 -0.17 -0.04 2.99 2.62 1cmiA1 SER 88 H -0.04 0.64 0.21 -0.55 8.46 8.73 1cmiA1 SER 88 HA 0.01 -0.02 0.71 -0.75 4.49 4.43 1cmiA1 SER 88 HB2 0.07 -0.01 0.10 -0.04 3.95 4.07 1cmiA1 SER 88 HB3 0.29 0.09 -0.04 -0.04 3.93 4.23 1cmiA1 GLY 89 H -0.06 0.10 0.02 -0.55 8.43 7.95 1cmiA1 GLY 89 HA2 -0.02 0.05 0.19 -0.51 4.01 3.72 1cmiA1 GLY 89 HA3 0.01 0.21 0.61 -0.51 4.01 4.34