============================================================================= 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. HIS 19 0.900 49.568 31.449 20.421 -99.200 -91.000 HIS 20 0.900 47.042 35.980 25.726 -99.200 -91.000 TYR 44 0.840 55.868 39.640 4.533 -99.200 -91.000 TYR 48 0.840 55.889 44.396 2.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2caxA1 MET 19 HA 0.00 -0.03 0.21 -0.75 4.52 3.95 2caxA1 MET 19 HB2 0.00 -0.10 -0.00 -0.04 2.15 2.01 2caxA1 MET 19 HB3 0.00 -0.04 0.00 -0.04 2.03 1.95 2caxA1 MET 19 HG2 0.00 0.04 0.02 -0.04 2.63 2.65 2caxA1 MET 19 HG3 0.00 0.03 0.01 -0.04 2.56 2.56 2caxA1 MET 19 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 2caxA1 ALA 20 H 0.00 0.14 0.09 -0.55 8.40 8.09 2caxA1 ALA 20 HA 0.00 0.10 0.31 -0.75 4.34 4.00 2caxA1 ALA 20 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2caxA1 LYS 21 H 0.00 0.09 -0.03 -0.55 8.42 7.93 2caxA1 LYS 21 HA 0.00 0.07 0.36 -0.75 4.32 4.01 2caxA1 LYS 21 HB2 0.00 -0.03 0.03 -0.04 1.87 1.84 2caxA1 LYS 21 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 2caxA1 LYS 21 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 2caxA1 LYS 21 HG3 0.00 -0.08 0.07 -0.04 1.46 1.41 2caxA1 LYS 21 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2caxA1 LYS 21 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 2caxA1 LYS 21 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2caxA1 LYS 21 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 2caxA1 LYS 22 H 0.00 0.04 -0.54 -0.55 8.42 7.37 2caxA1 LYS 22 HA 0.00 0.04 0.28 -0.75 4.32 3.90 2caxA1 LYS 22 HB2 0.00 -0.11 0.02 -0.04 1.87 1.74 2caxA1 LYS 22 HB3 0.00 0.19 0.02 -0.04 1.79 1.97 2caxA1 LYS 22 HG2 0.00 0.04 -0.04 -0.04 1.46 1.43 2caxA1 LYS 22 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 2caxA1 LYS 22 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2caxA1 LYS 22 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2caxA1 LYS 22 HE2 0.00 0.07 -0.03 -0.04 2.99 2.99 2caxA1 LYS 22 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2caxA1 ASP 23 H 0.00 0.56 -0.08 -0.55 8.40 8.34 2caxA1 ASP 23 HA 0.00 0.04 0.49 -0.75 4.63 4.42 2caxA1 ASP 23 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 2caxA1 ASP 23 HB3 0.00 -0.08 -0.02 -0.04 2.70 2.56 2caxA1 ILE 24 H 0.00 0.33 -0.16 -0.55 8.25 7.88 2caxA1 ILE 24 HA 0.00 0.17 0.78 -0.75 4.18 4.38 2caxA1 ILE 24 HB 0.00 -0.06 0.16 -0.04 1.89 1.96 2caxA1 ILE 24 HG12 0.00 0.19 0.06 -0.04 1.49 1.70 2caxA1 ILE 24 HG13 0.00 0.08 -0.11 -0.04 1.21 1.14 2caxA1 ILE 24 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.82 2caxA1 ILE 24 HD13 0.00 -0.04 -0.01 -0.04 0.88 0.79 2caxA1 MET 25 H 0.00 0.24 -0.59 -0.55 8.47 7.58 2caxA1 MET 25 HA 0.00 -0.04 0.43 -0.75 4.52 4.16 2caxA1 MET 25 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 2caxA1 MET 25 HB3 0.01 0.14 0.15 -0.04 2.03 2.28 2caxA1 MET 25 HG2 0.01 -0.08 -0.01 -0.04 2.63 2.51 2caxA1 MET 25 HG3 0.01 0.19 -0.16 -0.04 2.56 2.56 2caxA1 MET 25 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 2caxA1 GLY 26 H 0.00 0.04 0.15 -0.55 8.43 8.09 2caxA1 GLY 26 HA2 0.00 0.16 0.60 -0.51 4.01 4.26 2caxA1 GLY 26 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 2caxA1 ASP 27 H 0.00 0.18 0.17 -0.55 8.40 8.21 2caxA1 ASP 27 HA 0.01 0.18 0.91 -0.75 4.63 4.97 2caxA1 ASP 27 HB2 0.00 -0.04 0.01 -0.04 2.71 2.64 2caxA1 ASP 27 HB3 0.01 0.07 -0.02 -0.04 2.70 2.72 2caxA1 LYS 28 H 0.00 0.17 0.16 -0.55 8.42 8.20 2caxA1 LYS 28 HA 0.00 0.15 0.82 -0.75 4.32 4.54 2caxA1 LYS 28 HB2 0.00 -0.00 0.04 -0.04 1.87 1.87 2caxA1 LYS 28 HB3 0.00 0.00 -0.06 -0.04 1.79 1.69 2caxA1 LYS 28 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 2caxA1 LYS 28 HG3 -0.00 -0.00 0.13 -0.04 1.46 1.54 2caxA1 LYS 28 HD2 0.00 0.05 0.04 -0.04 1.69 1.75 2caxA1 LYS 28 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.60 2caxA1 LYS 28 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2caxA1 LYS 28 HE3 -0.00 -0.01 0.04 -0.04 2.99 2.99 2caxA1 THR 29 H -0.00 0.18 0.15 -0.55 8.28 8.06 2caxA1 THR 29 HA -0.00 0.20 1.02 -0.75 4.39 4.85 2caxA1 THR 29 HB -0.01 0.01 0.05 -0.04 4.32 4.34 2caxA1 THR 29 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 2caxA1 VAL 30 H -0.00 0.28 0.19 -0.55 8.24 8.16 2caxA1 VAL 30 HA -0.01 0.16 0.75 -0.75 4.13 4.28 2caxA1 VAL 30 HB -0.01 0.05 -0.25 -0.04 2.12 1.87 2caxA1 VAL 30 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 2caxA1 VAL 30 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 2caxA1 ARG 31 H -0.02 0.22 0.14 -0.55 8.46 8.25 2caxA1 ARG 31 HA -0.03 0.16 0.94 -0.75 4.34 4.66 2caxA1 ARG 31 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 2caxA1 ARG 31 HB3 -0.03 0.04 -0.00 -0.04 1.80 1.76 2caxA1 ARG 31 HG2 -0.02 -0.09 -0.36 -0.04 1.67 1.15 2caxA1 ARG 31 HG3 -0.02 0.03 -0.04 -0.04 1.67 1.60 2caxA1 ARG 31 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.12 2caxA1 ARG 31 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.08 2caxA1 VAL 32 H -0.03 0.20 0.17 -0.55 8.24 8.04 2caxA1 VAL 32 HA -0.01 0.22 0.97 -0.75 4.13 4.56 2caxA1 VAL 32 HB 0.03 -0.00 0.06 -0.04 2.12 2.16 2caxA1 VAL 32 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 2caxA1 VAL 32 HG23 0.04 0.01 -0.02 -0.04 0.95 0.95 2caxA1 ARG 33 H 0.01 0.16 0.14 -0.55 8.46 8.22 2caxA1 ARG 33 HA 0.00 0.09 0.54 -0.75 4.34 4.22 2caxA1 ARG 33 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 2caxA1 ARG 33 HB3 0.02 -0.10 0.03 -0.04 1.80 1.70 2caxA1 ARG 33 HG2 0.00 0.04 0.10 -0.04 1.67 1.77 2caxA1 ARG 33 HG3 0.00 0.05 0.11 -0.04 1.67 1.79 2caxA1 ARG 33 HD2 0.01 0.07 0.04 -0.04 3.22 3.29 2caxA1 ARG 33 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 2caxA1 ALA 34 H 0.01 0.18 0.22 -0.55 8.40 8.27 2caxA1 ALA 34 HA 0.03 0.15 0.26 -0.75 4.34 4.03 2caxA1 ALA 34 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 2caxA1 ASP 35 H 0.04 0.10 -0.02 -0.55 8.40 7.97 2caxA1 ASP 35 HA 0.12 0.12 0.37 -0.75 4.63 4.49 2caxA1 ASP 35 HB2 0.06 0.08 0.05 -0.04 2.71 2.86 2caxA1 ASP 35 HB3 0.04 0.04 0.09 -0.04 2.70 2.84 2caxA1 LEU 36 H 0.06 0.07 -0.42 -0.55 8.37 7.53 2caxA1 LEU 36 HA 0.04 0.11 0.51 -0.75 4.35 4.26 2caxA1 LEU 36 HB2 0.06 0.13 0.07 -0.04 1.64 1.85 2caxA1 LEU 36 HB3 0.04 0.04 -0.01 -0.04 1.64 1.66 2caxA1 LEU 36 HG 0.03 -0.12 -0.01 -0.04 1.64 1.50 2caxA1 LEU 36 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2caxA1 LEU 36 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2caxA1 HIS 37 H 0.16 0.48 -0.07 -0.55 8.41 8.44 2caxA1 HIS 37 HA 0.02 -0.00 0.43 -0.75 4.63 4.33 2caxA1 HIS 37 HB2 0.02 0.01 0.08 -0.04 3.26 3.32 2caxA1 HIS 37 HB3 0.04 0.17 0.19 -0.04 3.20 3.55 2caxA1 HIS 37 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 2caxA1 HIS 37 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 2caxA1 HIS 38 H 0.22 0.46 -0.33 -0.55 8.41 8.21 2caxA1 HIS 38 HA -0.05 0.01 0.27 -0.75 4.63 4.10 2caxA1 HIS 38 HB2 0.07 0.06 0.08 -0.04 3.26 3.43 2caxA1 HIS 38 HB3 0.02 0.10 0.08 -0.04 3.20 3.37 2caxA1 HIS 38 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 2caxA1 HIS 38 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 2caxA1 ILE 39 H 0.02 0.43 -0.16 -0.55 8.25 7.99 2caxA1 ILE 39 HA -0.14 0.04 0.54 -0.75 4.18 3.86 2caxA1 ILE 39 HB -0.02 0.19 0.19 -0.04 1.89 2.22 2caxA1 ILE 39 HG12 -0.03 -0.03 0.07 -0.04 1.49 1.46 2caxA1 ILE 39 HG13 0.00 0.09 0.14 -0.04 1.21 1.40 2caxA1 ILE 39 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2caxA1 ILE 39 HD13 0.01 -0.03 0.01 -0.04 0.88 0.83 2caxA1 ILE 40 H -0.08 0.41 -0.23 -0.55 8.25 7.80 2caxA1 ILE 40 HA -0.06 0.04 0.37 -0.75 4.18 3.77 2caxA1 ILE 40 HB -0.13 0.12 0.17 -0.04 1.89 2.01 2caxA1 ILE 40 HG12 -0.02 0.23 0.03 -0.04 1.49 1.69 2caxA1 ILE 40 HG13 -0.01 -0.04 -0.03 -0.04 1.21 1.08 2caxA1 ILE 40 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 2caxA1 ILE 40 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 2caxA1 LYS 41 H -0.25 0.74 0.05 -0.55 8.42 8.41 2caxA1 LYS 41 HA -0.13 -0.05 0.43 -0.75 4.32 3.82 2caxA1 LYS 41 HB2 -0.37 0.05 0.11 -0.04 1.87 1.63 2caxA1 LYS 41 HB3 -0.08 0.15 0.11 -0.04 1.79 1.92 2caxA1 LYS 41 HG2 0.05 -0.00 -0.01 -0.04 1.46 1.46 2caxA1 LYS 41 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.38 2caxA1 LYS 41 HD2 -0.07 -0.07 0.06 -0.04 1.69 1.57 2caxA1 LYS 41 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.57 2caxA1 LYS 41 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2caxA1 LYS 41 HE3 0.07 -0.02 0.02 -0.04 2.99 3.02 2caxA1 ILE 42 H -0.17 0.41 -0.43 -0.55 8.25 7.51 2caxA1 ILE 42 HA -0.08 0.05 0.33 -0.75 4.18 3.72 2caxA1 ILE 42 HB -0.18 0.08 0.15 -0.04 1.89 1.90 2caxA1 ILE 42 HG12 -0.17 -0.05 -0.02 -0.04 1.49 1.22 2caxA1 ILE 42 HG13 -0.39 0.15 0.07 -0.04 1.21 1.00 2caxA1 ILE 42 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.70 2caxA1 ILE 42 HD13 -0.52 -0.03 -0.03 -0.04 0.88 0.26 2caxA1 GLU 43 H -0.09 0.60 0.03 -0.55 8.60 8.60 2caxA1 GLU 43 HA -0.04 0.02 0.40 -0.75 4.29 3.91 2caxA1 GLU 43 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.10 2caxA1 GLU 43 HB3 -0.05 0.01 0.17 -0.04 1.99 2.08 2caxA1 GLU 43 HG2 -0.03 -0.04 -0.04 -0.04 2.34 2.20 2caxA1 GLU 43 HG3 -0.03 0.06 -0.25 -0.04 2.34 2.08 2caxA1 THR 44 H -0.05 0.67 -0.16 -0.55 8.28 8.18 2caxA1 THR 44 HA -0.02 0.26 0.12 -0.75 4.39 3.99 2caxA1 THR 44 HB -0.02 0.09 -0.52 -0.04 4.32 3.82 2caxA1 THR 44 HG23 -0.03 -0.03 -0.22 -0.04 1.22 0.89 2caxA1 ALA 45 H -0.04 0.42 -0.25 -0.55 8.40 7.98 2caxA1 ALA 45 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 2caxA1 ALA 45 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 2caxA1 LYS 46 H -0.03 0.36 -0.41 -0.55 8.42 7.79 2caxA1 LYS 46 HA -0.02 0.03 0.69 -0.75 4.32 4.27 2caxA1 LYS 46 HB2 -0.03 0.13 0.21 -0.04 1.87 2.14 2caxA1 LYS 46 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.64 2caxA1 LYS 46 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 2caxA1 LYS 46 HG3 -0.03 0.05 0.02 -0.04 1.46 1.45 2caxA1 LYS 46 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 2caxA1 LYS 46 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2caxA1 LYS 46 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 2caxA1 LYS 46 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.91 2caxA1 ASN 47 H -0.02 0.70 0.10 -0.55 8.53 8.76 2caxA1 ASN 47 HA -0.01 0.14 0.80 -0.75 4.76 4.93 2caxA1 ASN 47 HB2 -0.02 0.06 0.09 -0.04 2.88 2.98 2caxA1 ASN 47 HB3 -0.01 -0.07 0.19 -0.04 2.79 2.86 2caxA1 ASN 47 HD21 -0.01 -0.05 -0.08 -0.04 7.03 6.84 2caxA1 ASN 47 HD22 -0.01 0.07 -0.06 -0.04 7.74 7.69 2caxA1 GLY 48 H -0.01 0.37 -0.15 -0.55 8.43 8.09 2caxA1 GLY 48 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2caxA1 GLY 48 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 2caxA1 GLY 49 H -0.01 0.06 0.16 -0.55 8.43 8.10 2caxA1 GLY 49 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.81 2caxA1 GLY 49 HA3 -0.01 0.18 0.76 -0.51 4.01 4.43 2caxA1 ASN 50 H -0.01 0.19 0.21 -0.55 8.53 8.37 2caxA1 ASN 50 HA -0.01 0.25 0.53 -0.75 4.76 4.78 2caxA1 ASN 50 HB2 0.00 -0.09 0.16 -0.04 2.88 2.91 2caxA1 ASN 50 HB3 -0.00 0.21 -0.11 -0.04 2.79 2.85 2caxA1 ASN 50 HD21 0.00 0.06 -0.02 -0.04 7.03 7.03 2caxA1 ASN 50 HD22 0.00 0.08 -0.15 -0.04 7.74 7.63 2caxA1 VAL 51 H -0.00 0.23 0.13 -0.55 8.24 8.05 2caxA1 VAL 51 HA -0.01 0.11 0.26 -0.75 4.13 3.73 2caxA1 VAL 51 HB 0.04 -0.02 0.16 -0.04 2.12 2.26 2caxA1 VAL 51 HG13 0.08 0.01 -0.08 -0.04 0.97 0.95 2caxA1 VAL 51 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 2caxA1 LYS 52 H 0.02 0.12 -0.05 -0.55 8.42 7.96 2caxA1 LYS 52 HA 0.02 0.09 0.40 -0.75 4.32 4.07 2caxA1 LYS 52 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2caxA1 LYS 52 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 2caxA1 LYS 52 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2caxA1 LYS 52 HG3 0.01 0.04 0.01 -0.04 1.46 1.49 2caxA1 LYS 52 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2caxA1 LYS 52 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 2caxA1 LYS 52 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 2caxA1 LYS 52 HE3 0.01 0.08 -0.07 -0.04 2.99 2.97 2caxA1 GLU 53 H 0.00 0.06 -0.22 -0.55 8.60 7.89 2caxA1 GLU 53 HA 0.00 0.08 0.41 -0.75 4.29 4.03 2caxA1 GLU 53 HB2 0.00 -0.12 0.17 -0.04 2.09 2.10 2caxA1 GLU 53 HB3 -0.00 0.09 -0.02 -0.04 1.99 2.01 2caxA1 GLU 53 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 2caxA1 GLU 53 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 2caxA1 VAL 54 H 0.00 0.35 -0.35 -0.55 8.24 7.69 2caxA1 VAL 54 HA 0.00 0.05 0.41 -0.75 4.13 3.84 2caxA1 VAL 54 HB -0.00 0.11 0.15 -0.04 2.12 2.34 2caxA1 VAL 54 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 2caxA1 VAL 54 HG23 -0.01 0.06 -0.00 -0.04 0.95 0.95 2caxA1 MET 55 H 0.01 0.60 0.11 -0.55 8.47 8.65 2caxA1 MET 55 HA 0.01 -0.02 0.45 -0.75 4.52 4.21 2caxA1 MET 55 HB2 0.01 0.11 0.19 -0.04 2.15 2.42 2caxA1 MET 55 HB3 0.01 -0.02 -0.03 -0.04 2.03 1.95 2caxA1 MET 55 HG2 0.03 0.10 -0.04 -0.04 2.63 2.68 2caxA1 MET 55 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.50 2caxA1 MET 55 HE3 0.03 -0.02 -0.06 -0.04 2.10 2.01 2caxA1 ASP 56 H 0.01 0.59 -0.27 -0.55 8.40 8.18 2caxA1 ASP 56 HA 0.01 0.03 0.42 -0.75 4.63 4.34 2caxA1 ASP 56 HB2 0.01 0.11 0.17 -0.04 2.71 2.95 2caxA1 ASP 56 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 2caxA1 GLN 57 H 0.01 0.51 0.01 -0.55 8.47 8.46 2caxA1 GLN 57 HA 0.01 0.02 0.38 -0.75 4.36 4.02 2caxA1 GLN 57 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 2caxA1 GLN 57 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 2caxA1 GLN 57 HG2 0.01 -0.03 -0.11 -0.04 2.40 2.23 2caxA1 GLN 57 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 2caxA1 GLN 57 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2caxA1 GLN 57 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 2caxA1 ALA 58 H 0.02 0.74 -0.11 -0.55 8.40 8.50 2caxA1 ALA 58 HA 0.03 -0.00 0.30 -0.75 4.34 3.92 2caxA1 ALA 58 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2caxA1 LEU 59 H 0.03 0.49 -0.32 -0.55 8.37 8.02 2caxA1 LEU 59 HA 0.04 0.03 0.48 -0.75 4.35 4.16 2caxA1 LEU 59 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 2caxA1 LEU 59 HB3 0.02 0.11 0.14 -0.04 1.64 1.87 2caxA1 LEU 59 HG 0.05 -0.01 -0.10 -0.04 1.64 1.54 2caxA1 LEU 59 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.83 2caxA1 LEU 59 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2caxA1 GLU 60 H 0.04 0.63 -0.00 -0.55 8.60 8.73 2caxA1 GLU 60 HA 0.06 0.02 0.50 -0.75 4.29 4.11 2caxA1 GLU 60 HB2 0.03 0.09 0.13 -0.04 2.09 2.30 2caxA1 GLU 60 HB3 0.02 0.07 0.13 -0.04 1.99 2.16 2caxA1 GLU 60 HG2 0.02 -0.04 -0.11 -0.04 2.34 2.17 2caxA1 GLU 60 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2caxA1 GLU 61 H 0.05 0.65 -0.11 -0.55 8.60 8.64 2caxA1 GLU 61 HA 0.00 0.03 0.41 -0.75 4.29 3.98 2caxA1 GLU 61 HB2 0.04 0.09 0.08 -0.04 2.09 2.25 2caxA1 GLU 61 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 2caxA1 GLU 61 HG2 0.01 -0.06 0.01 -0.04 2.34 2.25 2caxA1 GLU 61 HG3 0.02 0.33 0.06 -0.04 2.34 2.71 2caxA1 TYR 62 H 0.18 0.28 -0.47 -0.55 8.29 7.73 2caxA1 TYR 62 HA -0.04 0.04 0.45 -0.75 4.56 4.26 2caxA1 TYR 62 HB2 0.07 0.01 0.12 -0.04 3.06 3.22 2caxA1 TYR 62 HB3 0.05 0.11 0.22 -0.04 2.98 3.32 2caxA1 TYR 62 HD2 0.16 0.04 -0.13 -0.04 7.15 7.19 2caxA1 TYR 62 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.81 2caxA1 ILE 63 H 0.20 0.55 -0.08 -0.55 8.25 8.37 2caxA1 ILE 63 HA 0.06 0.02 0.47 -0.75 4.18 3.97 2caxA1 ILE 63 HB 0.09 0.09 0.14 -0.04 1.89 2.17 2caxA1 ILE 63 HG12 0.19 -0.04 -0.00 -0.04 1.49 1.60 2caxA1 ILE 63 HG13 0.32 0.04 0.05 -0.04 1.21 1.59 2caxA1 ILE 63 HG23 0.05 -0.00 -0.25 -0.04 0.93 0.69 2caxA1 ILE 63 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.84 2caxA1 ARG 64 H 0.01 0.67 -0.13 -0.55 8.46 8.46 2caxA1 ARG 64 HA -0.03 -0.00 0.39 -0.75 4.34 3.94 2caxA1 ARG 64 HB2 -0.01 0.25 0.14 -0.04 1.90 2.24 2caxA1 ARG 64 HB3 -0.05 0.07 -0.04 -0.04 1.80 1.75 2caxA1 ARG 64 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.59 2caxA1 ARG 64 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 2caxA1 ARG 64 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.12 2caxA1 ARG 64 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2caxA1 LYS 65 H -0.17 0.22 -0.59 -0.55 8.42 7.32 2caxA1 LYS 65 HA -0.23 0.03 0.50 -0.75 4.32 3.87 2caxA1 LYS 65 HB2 -0.31 0.18 0.18 -0.04 1.87 1.88 2caxA1 LYS 65 HB3 -0.81 0.06 0.24 -0.04 1.79 1.24 2caxA1 LYS 65 HG2 -0.94 -0.01 -0.11 -0.04 1.46 0.35 2caxA1 LYS 65 HG3 -0.36 -0.04 0.04 -0.04 1.46 1.07 2caxA1 LYS 65 HD2 -0.28 -0.01 -0.00 -0.04 1.69 1.35 2caxA1 LYS 65 HD3 -0.85 -0.01 0.02 -0.04 1.68 0.79 2caxA1 LYS 65 HE2 -0.37 -0.00 -0.02 -0.04 2.99 2.56 2caxA1 LYS 65 HE3 -0.17 -0.02 -0.01 -0.04 2.99 2.75 2caxA1 TYR 66 H -0.31 0.55 0.05 -0.55 8.29 8.04 2caxA1 TYR 66 HA -0.13 0.14 0.54 -0.75 4.56 4.36 2caxA1 TYR 66 HB2 -0.51 0.06 0.07 -0.04 3.06 2.63 2caxA1 TYR 66 HB3 -0.20 -0.06 0.13 -0.04 2.98 2.82 2caxA1 TYR 66 HD2 -0.78 0.05 0.01 -0.04 7.15 6.39 2caxA1 TYR 66 HE2 -0.03 -0.03 -0.00 -0.04 6.85 6.75 2caxA1 LEU 67 H -0.05 0.50 -0.23 -0.55 8.37 8.05 2caxA1 LEU 67 HA 0.01 0.10 0.84 -0.75 4.35 4.54 2caxA1 LEU 67 HB2 0.03 0.02 0.13 -0.04 1.64 1.78 2caxA1 LEU 67 HB3 0.03 -0.13 0.22 -0.04 1.64 1.72 2caxA1 LEU 67 HG 0.02 -0.02 -0.39 -0.04 1.64 1.22 2caxA1 LEU 67 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 2caxA1 LEU 67 HD23 0.03 0.04 0.09 -0.04 0.89 1.01 2caxA1 PRO 68 HA -0.01 0.04 0.20 -0.51 4.44 4.16 2caxA1 PRO 68 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 2caxA1 PRO 68 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2caxA1 PRO 68 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.99 2caxA1 PRO 68 HG3 -0.04 0.47 0.04 -0.04 2.03 2.45 2caxA1 PRO 68 HD2 -0.01 0.04 -0.02 -0.04 3.68 3.65 2caxA1 PRO 68 HD3 -0.02 0.10 -0.33 -0.04 3.65 3.36 2caxA1 ASP 69 H 0.00 0.09 -0.28 -0.55 8.40 7.66 2caxA1 ASP 69 HA 0.00 0.05 0.45 -0.75 4.63 4.38 2caxA1 ASP 69 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 2caxA1 ASP 69 HB3 0.01 0.01 -0.02 -0.04 2.70 2.65 2caxA1 LYS 70 H 0.01 0.58 -0.19 -0.55 8.42 8.27 2caxA1 LYS 70 HA 0.01 0.03 0.07 -0.75 4.32 3.69 2caxA1 LYS 70 HB2 0.03 0.07 0.03 -0.04 1.87 1.95 2caxA1 LYS 70 HB3 0.03 -0.06 0.09 -0.04 1.79 1.80 2caxA1 LYS 70 HG2 0.02 0.05 0.06 -0.04 1.46 1.56 2caxA1 LYS 70 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 2caxA1 LYS 70 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2caxA1 LYS 70 HD3 0.01 -0.01 -0.28 -0.04 1.68 1.36 2caxA1 LYS 70 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 2caxA1 LYS 70 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2caxA1 LEU 71 H 0.01 0.22 -0.52 -0.55 8.37 7.53 2caxA1 LEU 71 HA 0.01 0.14 0.65 -0.75 4.35 4.40 2caxA1 LEU 71 HB2 0.01 0.14 0.02 -0.04 1.64 1.76 2caxA1 LEU 71 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 2caxA1 LEU 71 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 2caxA1 LEU 71 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2caxA1 LEU 71 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84