============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 61 1.000 9.545 1.857 -5.434 -99.200 -91.000 HIS 63 0.900 13.735 -3.321 1.666 -99.200 -91.000 PHE 65 1.000 5.495 -0.103 -4.087 -99.200 -91.000 TYR 101 0.840 10.389 3.566 3.462 -99.200 -91.000 HIS 102 0.900 14.158 9.086 5.746 -99.200 -91.000 TYR 105 0.840 13.571 12.709 -4.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apcA1 ALA 1 HA 0.04 -0.13 0.23 -0.75 4.34 3.72 1apcA1 ALA 1 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 1apcA1 ASP 2 H 0.05 0.02 0.05 -0.55 8.40 7.97 1apcA1 ASP 2 HA 0.08 0.26 0.72 -0.75 4.63 4.94 1apcA1 ASP 2 HB2 0.07 0.23 -0.00 -0.04 2.71 2.98 1apcA1 ASP 2 HB3 0.06 0.01 0.08 -0.04 2.70 2.81 1apcA1 LEU 3 H 0.07 0.28 0.11 -0.55 8.37 8.28 1apcA1 LEU 3 HA 0.07 0.11 0.36 -0.75 4.35 4.13 1apcA1 LEU 3 HB2 0.10 0.12 0.16 -0.04 1.64 1.98 1apcA1 LEU 3 HB3 0.12 -0.08 0.07 -0.04 1.64 1.71 1apcA1 LEU 3 HG 0.16 0.11 0.11 -0.04 1.64 1.98 1apcA1 LEU 3 HD13 0.43 0.01 0.07 -0.04 0.93 1.39 1apcA1 LEU 3 HD23 0.14 -0.07 0.24 -0.04 0.89 1.16 1apcA1 GLU 4 H 0.06 0.66 -1.58 -0.55 8.60 7.19 1apcA1 GLU 4 HA 0.04 -0.03 0.22 -0.75 4.29 3.76 1apcA1 GLU 4 HB2 0.04 0.04 0.01 -0.04 2.09 2.14 1apcA1 GLU 4 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 1apcA1 GLU 4 HG2 0.04 0.01 0.09 -0.04 2.34 2.43 1apcA1 GLU 4 HG3 0.05 -0.07 0.16 -0.04 2.34 2.44 1apcA1 ASP 5 H 0.06 -0.39 -1.82 -0.55 8.40 5.71 1apcA1 ASP 5 HA 0.04 0.08 0.55 -0.75 4.63 4.55 1apcA1 ASP 5 HB2 0.05 -0.04 0.13 -0.04 2.71 2.82 1apcA1 ASP 5 HB3 0.08 -0.14 0.24 -0.04 2.70 2.85 1apcA1 ASN 6 H 0.13 0.16 0.22 -0.55 8.53 8.49 1apcA1 ASN 6 HA 0.05 0.07 0.35 -0.75 4.76 4.47 1apcA1 ASN 6 HB2 0.28 0.02 0.18 -0.04 2.88 3.33 1apcA1 ASN 6 HB3 0.22 0.01 -0.04 -0.04 2.79 2.94 1apcA1 ASN 6 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 1apcA1 ASN 6 HD22 0.32 -0.00 -0.04 -0.04 7.74 7.98 1apcA1 MET 7 H 0.08 0.30 -0.85 -0.55 8.47 7.45 1apcA1 MET 7 HA 0.05 0.05 0.36 -0.75 4.52 4.23 1apcA1 MET 7 HB2 0.06 -0.05 -0.22 -0.04 2.15 1.89 1apcA1 MET 7 HB3 0.05 0.02 -0.22 -0.04 2.03 1.83 1apcA1 MET 7 HG2 0.03 0.04 -0.28 -0.04 2.63 2.38 1apcA1 MET 7 HG3 0.03 -0.01 -0.05 -0.04 2.56 2.49 1apcA1 MET 7 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 1apcA1 GLU 8 H 0.04 0.54 -0.21 -0.55 8.60 8.43 1apcA1 GLU 8 HA 0.02 -0.01 0.41 -0.75 4.29 3.96 1apcA1 GLU 8 HB2 0.03 0.38 0.38 -0.04 2.09 2.83 1apcA1 GLU 8 HB3 0.02 -0.04 0.05 -0.04 1.99 1.97 1apcA1 GLU 8 HG2 0.02 -0.02 0.11 -0.04 2.34 2.41 1apcA1 GLU 8 HG3 0.02 -0.01 0.06 -0.04 2.34 2.36 1apcA1 THR 9 H 0.02 0.35 -0.31 -0.55 8.28 7.80 1apcA1 THR 9 HA 0.01 0.08 0.53 -0.75 4.39 4.25 1apcA1 THR 9 HB 0.01 0.02 0.06 -0.04 4.32 4.36 1apcA1 THR 9 HG23 0.00 0.05 -0.14 -0.04 1.22 1.09 1apcA1 LEU 10 H 0.02 0.27 -0.61 -0.55 8.37 7.51 1apcA1 LEU 10 HA 0.01 0.02 0.56 -0.75 4.35 4.19 1apcA1 LEU 10 HB2 0.03 0.05 0.29 -0.04 1.64 1.97 1apcA1 LEU 10 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 1apcA1 LEU 10 HG 0.04 0.25 -0.00 -0.04 1.64 1.89 1apcA1 LEU 10 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.77 1apcA1 LEU 10 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 1apcA1 ASN 11 H 0.02 0.62 -0.05 -0.55 8.53 8.58 1apcA1 ASN 11 HA 0.01 0.01 0.32 -0.75 4.76 4.35 1apcA1 ASN 11 HB2 0.01 0.14 0.15 -0.04 2.88 3.14 1apcA1 ASN 11 HB3 0.01 0.01 -0.07 -0.04 2.79 2.70 1apcA1 ASN 11 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1apcA1 ASN 11 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1apcA1 ASP 12 H 0.01 0.21 -0.64 -0.55 8.40 7.44 1apcA1 ASP 12 HA 0.00 0.04 0.38 -0.75 4.63 4.29 1apcA1 ASP 12 HB2 0.00 0.17 0.10 -0.04 2.71 2.94 1apcA1 ASP 12 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 1apcA1 ASN 13 H 0.00 0.30 -0.07 -0.55 8.53 8.21 1apcA1 ASN 13 HA -0.00 0.01 0.39 -0.75 4.76 4.41 1apcA1 ASN 13 HB2 0.00 0.03 0.01 -0.04 2.88 2.89 1apcA1 ASN 13 HB3 -0.00 0.02 0.00 -0.04 2.79 2.77 1apcA1 ASN 13 HD21 -0.00 -0.08 -0.12 -0.04 7.03 6.79 1apcA1 ASN 13 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 1apcA1 LEU 14 H 0.01 0.77 -0.08 -0.55 8.37 8.51 1apcA1 LEU 14 HA 0.00 -0.01 0.29 -0.75 4.35 3.89 1apcA1 LEU 14 HB2 0.01 -0.07 -0.00 -0.04 1.64 1.54 1apcA1 LEU 14 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 1apcA1 LEU 14 HG 0.01 0.03 -0.38 -0.04 1.64 1.25 1apcA1 LEU 14 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1apcA1 LEU 14 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1apcA1 LYS 15 H 0.00 0.42 -0.64 -0.55 8.42 7.65 1apcA1 LYS 15 HA 0.00 0.05 0.60 -0.75 4.32 4.22 1apcA1 LYS 15 HB2 0.00 0.12 0.27 -0.04 1.87 2.22 1apcA1 LYS 15 HB3 0.00 -0.09 0.05 -0.04 1.79 1.72 1apcA1 LYS 15 HG2 0.00 -0.08 0.03 -0.04 1.46 1.38 1apcA1 LYS 15 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1apcA1 LYS 15 HD2 0.01 -0.12 -0.08 -0.04 1.69 1.46 1apcA1 LYS 15 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 1apcA1 LYS 15 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1apcA1 LYS 15 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1apcA1 VAL 16 H 0.00 0.55 0.15 -0.55 8.24 8.39 1apcA1 VAL 16 HA 0.00 -0.05 0.31 -0.75 4.13 3.64 1apcA1 VAL 16 HB -0.00 0.06 0.04 -0.04 2.12 2.18 1apcA1 VAL 16 HG13 -0.00 -0.04 0.02 -0.04 0.97 0.91 1apcA1 VAL 16 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1apcA1 ILE 17 H 0.00 0.17 -1.45 -0.55 8.25 6.42 1apcA1 ILE 17 HA -0.00 -0.08 0.39 -0.75 4.18 3.73 1apcA1 ILE 17 HB 0.00 0.20 0.03 -0.04 1.89 2.08 1apcA1 ILE 17 HG12 -0.00 0.03 -0.18 -0.04 1.49 1.30 1apcA1 ILE 17 HG13 -0.00 -0.12 -0.23 -0.04 1.21 0.83 1apcA1 ILE 17 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 1apcA1 ILE 17 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1apcA1 GLU 18 H 0.00 0.45 0.06 -0.55 8.60 8.57 1apcA1 GLU 18 HA 0.00 0.03 0.39 -0.75 4.29 3.96 1apcA1 GLU 18 HB2 0.00 0.10 0.28 -0.04 2.09 2.43 1apcA1 GLU 18 HB3 0.00 -0.24 0.22 -0.04 1.99 1.93 1apcA1 GLU 18 HG2 0.00 -0.04 -0.03 -0.04 2.34 2.24 1apcA1 GLU 18 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1apcA1 LYS 19 H 0.00 0.10 -0.01 -0.55 8.42 7.96 1apcA1 LYS 19 HA 0.00 0.02 0.38 -0.75 4.32 3.97 1apcA1 LYS 19 HB2 0.00 -0.03 -0.08 -0.04 1.87 1.72 1apcA1 LYS 19 HB3 0.00 -0.03 0.08 -0.04 1.79 1.80 1apcA1 LYS 19 HG2 0.00 -0.01 0.08 -0.04 1.46 1.49 1apcA1 LYS 19 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 1apcA1 LYS 19 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1apcA1 LYS 19 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 1apcA1 LYS 19 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1apcA1 LYS 19 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1apcA1 ALA 20 H -0.00 0.09 -0.69 -0.55 8.40 7.25 1apcA1 ALA 20 HA -0.00 -0.13 0.60 -0.75 4.34 4.05 1apcA1 ALA 20 HB3 -0.00 -0.11 0.12 -0.04 1.41 1.38 1apcA1 ASP 21 H -0.00 -0.24 0.19 -0.55 8.40 7.80 1apcA1 ASP 21 HA -0.00 0.04 0.43 -0.75 4.63 4.34 1apcA1 ASP 21 HB2 -0.00 0.69 0.39 -0.04 2.71 3.75 1apcA1 ASP 21 HB3 -0.00 -0.13 -0.17 -0.04 2.70 2.36 1apcA1 ASN 22 H -0.00 0.12 0.16 -0.55 8.53 8.27 1apcA1 ASN 22 HA -0.00 0.16 0.33 -0.75 4.76 4.50 1apcA1 ASN 22 HB2 -0.00 -0.17 0.11 -0.04 2.88 2.78 1apcA1 ASN 22 HB3 -0.00 -0.12 0.23 -0.04 2.79 2.86 1apcA1 ASN 22 HD21 -0.00 -0.07 0.09 -0.04 7.03 7.01 1apcA1 ASN 22 HD22 -0.00 0.11 0.07 -0.04 7.74 7.88 1apcA1 ALA 23 H -0.00 0.11 0.15 -0.55 8.40 8.11 1apcA1 ALA 23 HA -0.00 0.20 0.48 -0.75 4.34 4.26 1apcA1 ALA 23 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1apcA1 ALA 24 H -0.00 0.09 0.04 -0.55 8.40 7.98 1apcA1 ALA 24 HA -0.00 0.12 0.36 -0.75 4.34 4.06 1apcA1 ALA 24 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1apcA1 GLN 25 H -0.00 0.02 -0.27 -0.55 8.47 7.68 1apcA1 GLN 25 HA -0.00 0.11 0.31 -0.75 4.36 4.02 1apcA1 GLN 25 HB2 -0.00 -0.28 0.20 -0.04 2.15 2.03 1apcA1 GLN 25 HB3 -0.00 0.18 0.12 -0.04 2.02 2.28 1apcA1 GLN 25 HG2 -0.00 -0.11 0.15 -0.04 2.40 2.40 1apcA1 GLN 25 HG3 -0.00 0.13 0.07 -0.04 2.39 2.54 1apcA1 GLN 25 HE21 -0.00 -0.36 -0.02 -0.04 6.97 6.55 1apcA1 GLN 25 HE22 -0.00 0.21 0.04 -0.04 7.69 7.89 1apcA1 VAL 26 H -0.00 -0.02 -0.25 -0.55 8.24 7.41 1apcA1 VAL 26 HA -0.00 -0.01 0.24 -0.75 4.13 3.60 1apcA1 VAL 26 HB -0.00 0.74 0.05 -0.04 2.12 2.87 1apcA1 VAL 26 HG13 -0.00 -0.05 -0.16 -0.04 0.97 0.71 1apcA1 VAL 26 HG23 -0.00 0.01 0.09 -0.04 0.95 1.00 1apcA1 LYS 27 H -0.00 0.16 -1.33 -0.55 8.42 6.69 1apcA1 LYS 27 HA -0.01 -0.08 0.45 -0.75 4.32 3.93 1apcA1 LYS 27 HB2 -0.00 0.46 0.13 -0.04 1.87 2.42 1apcA1 LYS 27 HB3 -0.00 0.10 0.22 -0.04 1.79 2.06 1apcA1 LYS 27 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 1apcA1 LYS 27 HG3 -0.00 -0.06 -0.05 -0.04 1.46 1.30 1apcA1 LYS 27 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.52 1apcA1 LYS 27 HD3 -0.01 0.05 -0.50 -0.04 1.68 1.18 1apcA1 LYS 27 HE2 -0.01 -0.08 0.04 -0.04 2.99 2.90 1apcA1 LYS 27 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1apcA1 ASP 28 H -0.00 0.88 0.29 -0.55 8.40 9.02 1apcA1 ASP 28 HA -0.01 -0.01 0.51 -0.75 4.63 4.37 1apcA1 ASP 28 HB2 -0.00 0.09 0.17 -0.04 2.71 2.93 1apcA1 ASP 28 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.60 1apcA1 ALA 29 H -0.00 0.48 -0.24 -0.55 8.40 8.09 1apcA1 ALA 29 HA -0.00 -0.01 0.27 -0.75 4.34 3.84 1apcA1 ALA 29 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.28 1apcA1 LEU 30 H -0.01 0.63 -0.19 -0.55 8.37 8.26 1apcA1 LEU 30 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 1apcA1 LEU 30 HB2 -0.01 0.18 0.17 -0.04 1.64 1.94 1apcA1 LEU 30 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.50 1apcA1 LEU 30 HG -0.01 0.07 -0.10 -0.04 1.64 1.56 1apcA1 LEU 30 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1apcA1 LEU 30 HD23 -0.01 -0.07 -0.01 -0.04 0.89 0.76 1apcA1 THR 31 H -0.01 0.47 -0.11 -0.55 8.28 8.08 1apcA1 THR 31 HA -0.01 -0.06 0.35 -0.75 4.39 3.91 1apcA1 THR 31 HB -0.01 0.21 0.20 -0.04 4.32 4.68 1apcA1 THR 31 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 1apcA1 LYS 32 H -0.01 0.54 -0.39 -0.55 8.42 8.01 1apcA1 LYS 32 HA -0.01 -0.05 0.42 -0.75 4.32 3.92 1apcA1 LYS 32 HB2 -0.01 0.17 0.18 -0.04 1.87 2.17 1apcA1 LYS 32 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1apcA1 LYS 32 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.44 1apcA1 LYS 32 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1apcA1 LYS 32 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1apcA1 LYS 32 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.67 1apcA1 LYS 32 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.92 1apcA1 LYS 32 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1apcA1 MET 33 H -0.01 0.60 0.05 -0.55 8.47 8.57 1apcA1 MET 33 HA -0.02 -0.03 0.47 -0.75 4.52 4.18 1apcA1 MET 33 HB2 -0.01 0.15 0.21 -0.04 2.15 2.46 1apcA1 MET 33 HB3 -0.01 -0.09 -0.03 -0.04 2.03 1.86 1apcA1 MET 33 HG2 -0.00 -0.05 0.05 -0.04 2.63 2.58 1apcA1 MET 33 HG3 -0.00 0.03 0.01 -0.04 2.56 2.56 1apcA1 MET 33 HE3 0.00 0.00 -0.12 -0.04 2.10 1.94 1apcA1 ARG 34 H -0.02 0.70 -0.19 -0.55 8.46 8.40 1apcA1 ARG 34 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1apcA1 ARG 34 HB2 -0.02 -0.03 -0.04 -0.04 1.90 1.77 1apcA1 ARG 34 HB3 -0.02 0.11 0.14 -0.04 1.80 1.98 1apcA1 ARG 34 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.51 1apcA1 ARG 34 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.56 1apcA1 ARG 34 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.11 1apcA1 ARG 34 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.12 1apcA1 ALA 35 H -0.03 0.77 0.03 -0.55 8.40 8.63 1apcA1 ALA 35 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1apcA1 ALA 35 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1apcA1 ALA 36 H -0.03 0.72 -0.10 -0.55 8.40 8.44 1apcA1 ALA 36 HA -0.04 0.02 0.49 -0.75 4.34 4.06 1apcA1 ALA 36 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 1apcA1 ALA 37 H -0.06 0.92 0.06 -0.55 8.40 8.78 1apcA1 ALA 37 HA -0.20 -0.08 0.42 -0.75 4.34 3.72 1apcA1 ALA 37 HB3 -0.09 -0.02 0.13 -0.04 1.41 1.39 1apcA1 LEU 38 H -0.10 0.64 -0.28 -0.55 8.37 8.09 1apcA1 LEU 38 HA -0.13 -0.06 0.37 -0.75 4.35 3.78 1apcA1 LEU 38 HB2 -0.06 0.21 0.18 -0.04 1.64 1.93 1apcA1 LEU 38 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.49 1apcA1 LEU 38 HG -0.05 -0.06 0.05 -0.04 1.64 1.53 1apcA1 LEU 38 HD13 -0.07 0.01 0.07 -0.04 0.93 0.90 1apcA1 LEU 38 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1apcA1 ASP 39 H -0.10 0.39 -0.54 -0.55 8.40 7.60 1apcA1 ASP 39 HA -0.05 0.02 0.45 -0.75 4.63 4.30 1apcA1 ASP 39 HB2 -0.05 0.16 0.23 -0.04 2.71 3.00 1apcA1 ASP 39 HB3 -0.05 -0.04 0.08 -0.04 2.70 2.65 1apcA1 ALA 40 H -0.18 0.49 0.03 -0.55 8.40 8.19 1apcA1 ALA 40 HA -0.03 -0.03 0.37 -0.75 4.34 3.90 1apcA1 ALA 40 HB3 -0.43 -0.03 0.14 -0.04 1.41 1.05 1apcA1 GLN 41 H -0.55 0.52 -0.13 -0.55 8.47 7.77 1apcA1 GLN 41 HA 0.09 -0.00 0.46 -0.75 4.36 4.15 1apcA1 GLN 41 HB2 -0.46 -0.05 0.09 -0.04 2.15 1.68 1apcA1 GLN 41 HB3 -0.14 0.05 0.09 -0.04 2.02 1.98 1apcA1 GLN 41 HG2 0.15 0.01 0.02 -0.04 2.40 2.54 1apcA1 GLN 41 HG3 0.07 -0.15 -0.00 -0.04 2.39 2.26 1apcA1 GLN 41 HE21 0.06 -0.07 0.02 -0.04 6.97 6.93 1apcA1 GLN 41 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1apcA1 LYS 42 H -0.09 0.55 0.00 -0.55 8.42 8.32 1apcA1 LYS 42 HA 0.01 -0.05 0.41 -0.75 4.32 3.94 1apcA1 LYS 42 HB2 -0.03 -0.05 0.18 -0.04 1.87 1.93 1apcA1 LYS 42 HB3 -0.03 0.02 0.12 -0.04 1.79 1.86 1apcA1 LYS 42 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 1apcA1 LYS 42 HG3 -0.00 -0.05 0.08 -0.04 1.46 1.44 1apcA1 LYS 42 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1apcA1 LYS 42 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 1apcA1 LYS 42 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 1apcA1 LYS 42 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1apcA1 ALA 43 H -0.02 0.51 -0.45 -0.55 8.40 7.89 1apcA1 ALA 43 HA 0.01 -0.08 0.50 -0.75 4.34 4.01 1apcA1 ALA 43 HB3 0.01 -0.08 0.03 -0.04 1.41 1.32 1apcA1 THR 44 H 0.02 0.05 0.13 -0.55 8.28 7.92 1apcA1 THR 44 HA 0.03 0.17 0.53 -0.75 4.39 4.37 1apcA1 THR 44 HB 0.01 -0.06 0.27 -0.04 4.32 4.50 1apcA1 THR 44 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.14 1apcA1 PRO 45 HA -0.04 -0.01 0.35 -0.51 4.44 4.23 1apcA1 PRO 45 HB2 -0.69 -0.10 0.23 -0.04 2.28 1.69 1apcA1 PRO 45 HB3 -0.19 -0.04 0.15 -0.04 2.02 1.90 1apcA1 PRO 45 HG2 -0.13 -0.11 0.12 -0.04 2.03 1.87 1apcA1 PRO 45 HG3 0.40 0.21 0.18 -0.04 2.03 2.78 1apcA1 PRO 45 HD2 0.05 -0.12 0.28 -0.04 3.68 3.85 1apcA1 PRO 45 HD3 0.10 2.29 0.80 -0.04 3.65 6.80 1apcA1 PRO 46 HA -0.04 -0.12 0.33 -0.51 4.44 4.11 1apcA1 PRO 46 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 1apcA1 PRO 46 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.06 1apcA1 PRO 46 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.07 1apcA1 PRO 46 HG3 -0.00 -0.01 0.19 -0.04 2.03 2.16 1apcA1 PRO 46 HD2 -0.01 -0.27 0.40 -0.04 3.68 3.76 1apcA1 PRO 46 HD3 -0.01 26.46 2.62 -0.04 3.65 32.68 1apcA1 LYS 47 H -0.04 0.12 -0.33 -0.55 8.42 7.61 1apcA1 LYS 47 HA 0.02 0.06 0.29 -0.75 4.32 3.94 1apcA1 LYS 47 HB2 -0.04 -0.06 0.02 -0.04 1.87 1.75 1apcA1 LYS 47 HB3 -0.03 0.06 -0.11 -0.04 1.79 1.67 1apcA1 LYS 47 HG2 0.05 0.01 -0.16 -0.04 1.46 1.32 1apcA1 LYS 47 HG3 0.04 0.05 0.01 -0.04 1.46 1.52 1apcA1 LYS 47 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1apcA1 LYS 47 HD3 0.04 -0.16 -0.05 -0.04 1.68 1.46 1apcA1 LYS 47 HE2 0.03 0.06 -0.04 -0.04 2.99 3.00 1apcA1 LYS 47 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1apcA1 LEU 48 H -0.13 0.19 -0.39 -0.55 8.37 7.50 1apcA1 LEU 48 HA 0.03 0.08 0.51 -0.75 4.35 4.21 1apcA1 LEU 48 HB2 -0.15 -0.01 0.09 -0.04 1.64 1.53 1apcA1 LEU 48 HB3 -0.21 -0.09 0.04 -0.04 1.64 1.33 1apcA1 LEU 48 HG -0.12 0.06 -0.51 -0.04 1.64 1.03 1apcA1 LEU 48 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1apcA1 LEU 48 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.54 1apcA1 GLU 49 H -0.02 0.99 -0.51 -0.55 8.60 8.50 1apcA1 GLU 49 HA 0.00 -0.09 0.39 -0.75 4.29 3.84 1apcA1 GLU 49 HB2 0.04 0.64 0.53 -0.04 2.09 3.26 1apcA1 GLU 49 HB3 0.02 -0.11 0.02 -0.04 1.99 1.87 1apcA1 GLU 49 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 1apcA1 GLU 49 HG3 0.06 0.08 -0.30 -0.04 2.34 2.14 1apcA1 ASP 50 H -0.01 0.09 0.11 -0.55 8.40 8.04 1apcA1 ASP 50 HA -0.01 0.11 0.43 -0.75 4.63 4.41 1apcA1 ASP 50 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 1apcA1 ASP 50 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 1apcA1 LYS 51 H 0.00 0.04 -0.07 -0.55 8.42 7.83 1apcA1 LYS 51 HA 0.01 0.03 0.21 -0.75 4.32 3.81 1apcA1 LYS 51 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1apcA1 LYS 51 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1apcA1 LYS 51 HG2 0.01 -0.01 0.03 -0.04 1.46 1.44 1apcA1 LYS 51 HG3 0.01 0.08 -0.01 -0.04 1.46 1.49 1apcA1 LYS 51 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 1apcA1 LYS 51 HD3 0.01 -0.05 0.02 -0.04 1.68 1.61 1apcA1 LYS 51 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1apcA1 LYS 51 HE3 0.00 0.00 -0.00 -0.04 2.99 2.96 1apcA1 SER 52 H 0.01 1.81 1.32 -0.55 8.46 11.05 1apcA1 SER 52 HA 0.01 -0.05 0.37 -0.75 4.49 4.07 1apcA1 SER 52 HB2 0.02 0.01 0.23 -0.04 3.95 4.17 1apcA1 SER 52 HB3 0.02 -0.16 0.25 -0.04 3.93 4.00 1apcA1 PRO 53 HA 0.01 0.08 0.46 -0.51 4.44 4.48 1apcA1 PRO 53 HB2 0.01 -0.03 0.01 -0.04 2.28 2.24 1apcA1 PRO 53 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1apcA1 PRO 53 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1apcA1 PRO 53 HG3 0.02 0.04 0.03 -0.04 2.03 2.07 1apcA1 PRO 53 HD2 0.01 -0.05 0.10 -0.04 3.68 3.71 1apcA1 PRO 53 HD3 0.01 0.16 -0.60 -0.04 3.65 3.18 1apcA1 ASP 54 H 0.01 0.06 -0.08 -0.55 8.40 7.84 1apcA1 ASP 54 HA 0.01 0.13 0.56 -0.75 4.63 4.58 1apcA1 ASP 54 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 1apcA1 ASP 54 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.59 1apcA1 SER 55 H 0.01 -0.04 -0.22 -0.55 8.46 7.67 1apcA1 SER 55 HA 0.01 0.12 0.29 -0.75 4.49 4.15 1apcA1 SER 55 HB2 0.01 0.25 -0.30 -0.04 3.95 3.87 1apcA1 SER 55 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 1apcA1 PRO 56 HA 0.02 0.05 0.29 -0.51 4.44 4.29 1apcA1 PRO 56 HB2 0.01 0.05 0.16 -0.04 2.28 2.46 1apcA1 PRO 56 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 1apcA1 PRO 56 HG2 0.01 0.05 -0.01 -0.04 2.03 2.04 1apcA1 PRO 56 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1apcA1 PRO 56 HD2 0.01 0.08 -0.17 -0.04 3.68 3.56 1apcA1 PRO 56 HD3 0.01 0.20 0.05 -0.04 3.65 3.86 1apcA1 GLU 57 H 0.03 1.08 -0.43 -0.55 8.60 8.73 1apcA1 GLU 57 HA 0.03 0.15 0.53 -0.75 4.29 4.25 1apcA1 GLU 57 HB2 0.02 -0.12 0.07 -0.04 2.09 2.01 1apcA1 GLU 57 HB3 0.02 -0.07 0.33 -0.04 1.99 2.23 1apcA1 GLU 57 HG2 0.01 0.19 0.07 -0.04 2.34 2.57 1apcA1 GLU 57 HG3 0.02 -0.04 -0.20 -0.04 2.34 2.08 1apcA1 MET 58 H 0.04 0.21 0.19 -0.55 8.47 8.36 1apcA1 MET 58 HA 0.10 0.09 0.38 -0.75 4.52 4.33 1apcA1 MET 58 HB2 0.05 -0.13 0.21 -0.04 2.15 2.25 1apcA1 MET 58 HB3 0.08 0.08 0.10 -0.04 2.03 2.24 1apcA1 MET 58 HG2 0.04 0.03 0.14 -0.04 2.63 2.79 1apcA1 MET 58 HG3 0.03 0.02 0.25 -0.04 2.56 2.82 1apcA1 MET 58 HE3 0.02 0.01 0.08 -0.04 2.10 2.18 1apcA1 LYS 59 H 0.06 0.14 -0.06 -0.55 8.42 8.01 1apcA1 LYS 59 HA 0.08 -0.00 0.32 -0.75 4.32 3.96 1apcA1 LYS 59 HB2 0.05 0.03 0.02 -0.04 1.87 1.93 1apcA1 LYS 59 HB3 0.05 -0.01 0.06 -0.04 1.79 1.84 1apcA1 LYS 59 HG2 0.04 -0.14 -0.35 -0.04 1.46 0.97 1apcA1 LYS 59 HG3 0.05 0.17 -0.45 -0.04 1.46 1.19 1apcA1 LYS 59 HD2 0.02 0.02 -0.03 -0.04 1.69 1.67 1apcA1 LYS 59 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1apcA1 LYS 59 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1apcA1 LYS 59 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.88 1apcA1 ASP 60 H 0.08 0.31 -1.02 -0.55 8.40 7.22 1apcA1 ASP 60 HA 0.06 -0.06 0.45 -0.75 4.63 4.33 1apcA1 ASP 60 HB2 0.05 0.24 0.30 -0.04 2.71 3.26 1apcA1 ASP 60 HB3 0.09 0.04 0.20 -0.04 2.70 2.99 1apcA1 PHE 61 H 0.23 1.44 0.25 -0.55 8.34 9.70 1apcA1 PHE 61 HA 0.03 0.02 0.68 -0.75 4.62 4.59 1apcA1 PHE 61 HB2 0.04 0.04 0.13 -0.04 3.15 3.32 1apcA1 PHE 61 HB3 0.08 0.02 0.07 -0.04 3.06 3.19 1apcA1 PHE 61 HD2 0.10 0.10 0.05 -0.04 7.28 7.49 1apcA1 PHE 61 HE2 0.36 0.06 0.01 -0.04 7.38 7.78 1apcA1 PHE 61 HZ -0.09 -0.08 0.04 -0.04 7.32 7.15 1apcA1 ARG 62 H 0.16 0.29 -0.17 -0.55 8.46 8.20 1apcA1 ARG 62 HA 0.05 -0.03 0.31 -0.75 4.34 3.91 1apcA1 ARG 62 HB2 0.07 -0.01 0.08 -0.04 1.90 2.00 1apcA1 ARG 62 HB3 0.09 0.03 0.08 -0.04 1.80 1.96 1apcA1 ARG 62 HG2 0.05 0.10 -0.59 -0.04 1.67 1.19 1apcA1 ARG 62 HG3 0.02 -0.07 0.00 -0.04 1.67 1.58 1apcA1 ARG 62 HD2 0.05 -0.05 0.00 -0.04 3.22 3.19 1apcA1 ARG 62 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 1apcA1 HIS 63 H 0.08 0.18 -1.20 -0.55 8.41 6.93 1apcA1 HIS 63 HA -0.03 0.06 0.50 -0.75 4.63 4.40 1apcA1 HIS 63 HB2 -0.00 0.02 0.04 -0.04 3.26 3.29 1apcA1 HIS 63 HB3 -0.01 0.16 0.14 -0.04 3.20 3.45 1apcA1 HIS 63 HD2 -0.00 -0.00 -0.01 -0.04 6.97 6.91 1apcA1 HIS 63 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.66 1apcA1 GLY 64 H -0.09 0.29 0.08 -0.55 8.43 8.16 1apcA1 GLY 64 HA2 -0.16 0.03 0.40 -0.51 4.01 3.76 1apcA1 GLY 64 HA3 -0.47 0.01 0.41 -0.51 4.01 3.45 1apcA1 PHE 65 H -0.77 0.29 -0.03 -0.55 8.34 7.27 1apcA1 PHE 65 HA -0.21 -0.09 0.42 -0.75 4.62 3.99 1apcA1 PHE 65 HB2 -0.25 0.07 0.10 -0.04 3.15 3.02 1apcA1 PHE 65 HB3 -0.14 -0.01 -0.02 -0.04 3.06 2.85 1apcA1 PHE 65 HD2 -0.27 -0.00 0.00 -0.04 7.28 6.97 1apcA1 PHE 65 HE2 0.45 0.06 -0.06 -0.04 7.38 7.78 1apcA1 PHE 65 HZ 0.18 -0.07 0.01 -0.04 7.32 7.40 1apcA1 ASP 66 H -0.01 0.23 -0.19 -0.55 8.40 7.88 1apcA1 ASP 66 HA -0.03 -0.07 0.27 -0.75 4.63 4.05 1apcA1 ASP 66 HB2 -0.04 0.07 0.22 -0.04 2.71 2.91 1apcA1 ASP 66 HB3 -0.15 0.11 0.18 -0.04 2.70 2.79 1apcA1 ILE 67 H -0.20 0.37 -0.85 -0.55 8.25 7.01 1apcA1 ILE 67 HA -0.12 0.02 0.63 -0.75 4.18 3.96 1apcA1 ILE 67 HB -0.21 0.14 0.27 -0.04 1.89 2.04 1apcA1 ILE 67 HG12 -0.26 -0.06 -0.01 -0.04 1.49 1.12 1apcA1 ILE 67 HG13 -0.58 0.37 0.09 -0.04 1.21 1.04 1apcA1 ILE 67 HG23 -0.10 -0.04 -0.02 -0.04 0.93 0.73 1apcA1 ILE 67 HD13 -0.20 -0.04 0.01 -0.04 0.88 0.62 1apcA1 LEU 68 H -0.12 0.45 0.34 -0.55 8.37 8.49 1apcA1 LEU 68 HA -0.05 0.03 0.51 -0.75 4.35 4.08 1apcA1 LEU 68 HB2 -0.02 0.02 0.24 -0.04 1.64 1.83 1apcA1 LEU 68 HB3 0.02 -0.04 0.02 -0.04 1.64 1.61 1apcA1 LEU 68 HG -0.09 -0.01 0.05 -0.04 1.64 1.55 1apcA1 LEU 68 HD13 -0.27 0.00 0.03 -0.04 0.93 0.65 1apcA1 LEU 68 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1apcA1 VAL 69 H 0.07 0.22 0.01 -0.55 8.24 7.99 1apcA1 VAL 69 HA -0.01 -0.03 0.27 -0.75 4.13 3.61 1apcA1 VAL 69 HB -0.01 0.09 -0.30 -0.04 2.12 1.86 1apcA1 VAL 69 HG13 -0.06 0.00 -0.06 -0.04 0.97 0.81 1apcA1 VAL 69 HG23 -0.01 -0.03 -0.06 -0.04 0.95 0.81 1apcA1 GLY 70 H -0.03 0.21 -1.37 -0.55 8.43 6.70 1apcA1 GLY 70 HA2 -0.03 -0.00 0.52 -0.51 4.01 3.99 1apcA1 GLY 70 HA3 -0.04 0.21 0.30 -0.51 4.01 3.97 1apcA1 GLN 71 H -0.03 0.58 0.06 -0.55 8.47 8.54 1apcA1 GLN 71 HA -0.02 0.07 0.58 -0.75 4.36 4.23 1apcA1 GLN 71 HB2 -0.03 0.14 0.22 -0.04 2.15 2.44 1apcA1 GLN 71 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 1apcA1 GLN 71 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 1apcA1 GLN 71 HG3 -0.02 0.01 0.04 -0.04 2.39 2.38 1apcA1 GLN 71 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1apcA1 GLN 71 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.62 1apcA1 ILE 72 H -0.02 0.50 -0.05 -0.55 8.25 8.13 1apcA1 ILE 72 HA -0.01 0.04 0.29 -0.75 4.18 3.74 1apcA1 ILE 72 HB -0.02 0.08 0.01 -0.04 1.89 1.92 1apcA1 ILE 72 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.41 1apcA1 ILE 72 HG13 -0.01 0.06 -0.06 -0.04 1.21 1.16 1apcA1 ILE 72 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.63 1apcA1 ILE 72 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 1apcA1 ASP 73 H -0.02 0.36 -0.43 -0.55 8.40 7.76 1apcA1 ASP 73 HA -0.02 -0.03 0.40 -0.75 4.63 4.23 1apcA1 ASP 73 HB2 -0.02 0.21 0.11 -0.04 2.71 2.97 1apcA1 ASP 73 HB3 -0.02 0.03 -0.05 -0.04 2.70 2.63 1apcA1 ASP 74 H -0.02 0.37 -0.26 -0.55 8.40 7.94 1apcA1 ASP 74 HA -0.01 -0.02 0.36 -0.75 4.63 4.20 1apcA1 ASP 74 HB2 -0.02 0.12 0.18 -0.04 2.71 2.96 1apcA1 ASP 74 HB3 -0.01 0.07 0.02 -0.04 2.70 2.74 1apcA1 ALA 75 H -0.01 0.40 -0.64 -0.55 8.40 7.60 1apcA1 ALA 75 HA -0.01 0.06 0.50 -0.75 4.34 4.13 1apcA1 ALA 75 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 1apcA1 LEU 76 H -0.01 0.43 -0.17 -0.55 8.37 8.07 1apcA1 LEU 76 HA -0.01 0.12 0.60 -0.75 4.35 4.30 1apcA1 LEU 76 HB2 -0.01 0.05 0.14 -0.04 1.64 1.77 1apcA1 LEU 76 HB3 -0.01 -0.07 0.30 -0.04 1.64 1.81 1apcA1 LEU 76 HG -0.01 -0.07 -0.10 -0.04 1.64 1.42 1apcA1 LEU 76 HD13 -0.01 -0.00 0.12 -0.04 0.93 1.00 1apcA1 LEU 76 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 1apcA1 LYS 77 H -0.01 0.34 0.14 -0.55 8.42 8.34 1apcA1 LYS 77 HA -0.01 -0.01 0.30 -0.75 4.32 3.85 1apcA1 LYS 77 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1apcA1 LYS 77 HB3 -0.01 0.08 -0.07 -0.04 1.79 1.75 1apcA1 LYS 77 HG2 -0.01 -0.02 0.09 -0.04 1.46 1.48 1apcA1 LYS 77 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1apcA1 LYS 77 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 1apcA1 LYS 77 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1apcA1 LYS 77 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1apcA1 LYS 77 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1apcA1 LEU 78 H -0.01 0.01 -1.70 -0.55 8.37 6.13 1apcA1 LEU 78 HA -0.01 0.05 0.52 -0.75 4.35 4.15 1apcA1 LEU 78 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1apcA1 LEU 78 HB3 -0.01 0.44 0.14 -0.04 1.64 2.17 1apcA1 LEU 78 HG -0.01 -0.07 -1.02 -0.04 1.64 0.50 1apcA1 LEU 78 HD13 -0.01 0.07 0.04 -0.04 0.93 0.99 1apcA1 LEU 78 HD23 -0.01 0.12 0.10 -0.04 0.89 1.06 1apcA1 ALA 79 H -0.01 0.73 0.08 -0.55 8.40 8.65 1apcA1 ALA 79 HA -0.00 -0.08 0.41 -0.75 4.34 3.91 1apcA1 ALA 79 HB3 -0.01 0.08 0.11 -0.04 1.41 1.55 1apcA1 ASN 80 H -0.01 0.51 -0.11 -0.55 8.53 8.38 1apcA1 ASN 80 HA -0.00 0.08 0.50 -0.75 4.76 4.58 1apcA1 ASN 80 HB2 -0.01 0.01 -0.02 -0.04 2.88 2.82 1apcA1 ASN 80 HB3 -0.01 0.05 -0.09 -0.04 2.79 2.70 1apcA1 ASN 80 HD21 -0.00 -0.02 0.01 -0.04 7.03 6.98 1apcA1 ASN 80 HD22 -0.00 0.03 0.12 -0.04 7.74 7.84 1apcA1 GLU 81 H -0.01 0.19 -0.57 -0.55 8.60 7.67 1apcA1 GLU 81 HA -0.00 0.14 0.66 -0.75 4.29 4.33 1apcA1 GLU 81 HB2 -0.01 0.68 0.27 -0.04 2.09 2.99 1apcA1 GLU 81 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 1apcA1 GLU 81 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1apcA1 GLU 81 HG3 -0.00 -0.03 0.12 -0.04 2.34 2.38 1apcA1 GLY 82 H -0.00 0.16 -0.55 -0.55 8.43 7.49 1apcA1 GLY 82 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.80 1apcA1 GLY 82 HA3 -0.00 0.26 0.86 -0.51 4.01 4.62 1apcA1 LYS 83 H -0.00 0.48 0.20 -0.55 8.42 8.54 1apcA1 LYS 83 HA -0.00 0.05 0.64 -0.75 4.32 4.26 1apcA1 LYS 83 HB2 -0.01 0.22 0.40 -0.04 1.87 2.45 1apcA1 LYS 83 HB3 -0.01 -0.12 -0.01 -0.04 1.79 1.62 1apcA1 LYS 83 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1apcA1 LYS 83 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 1apcA1 LYS 83 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 1apcA1 LYS 83 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1apcA1 LYS 83 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1apcA1 LYS 83 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1apcA1 VAL 84 H -0.00 -0.05 -0.72 -0.55 8.24 6.92 1apcA1 VAL 84 HA -0.00 0.15 0.56 -0.75 4.13 4.08 1apcA1 VAL 84 HB -0.00 0.18 0.30 -0.04 2.12 2.56 1apcA1 VAL 84 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.78 1apcA1 VAL 84 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.98 1apcA1 LYS 85 H -0.00 0.20 -0.06 -0.55 8.42 8.01 1apcA1 LYS 85 HA -0.00 0.08 0.43 -0.75 4.32 4.07 1apcA1 LYS 85 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.98 1apcA1 LYS 85 HB3 -0.00 0.05 0.09 -0.04 1.79 1.88 1apcA1 LYS 85 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.46 1apcA1 LYS 85 HG3 -0.00 0.02 0.01 -0.04 1.46 1.44 1apcA1 LYS 85 HD2 -0.00 0.02 -0.34 -0.04 1.69 1.33 1apcA1 LYS 85 HD3 -0.00 -0.00 0.22 -0.04 1.68 1.85 1apcA1 LYS 85 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1apcA1 LYS 85 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1apcA1 GLU 86 H -0.00 0.16 -0.23 -0.55 8.60 7.98 1apcA1 GLU 86 HA -0.00 0.13 0.49 -0.75 4.29 4.15 1apcA1 GLU 86 HB2 -0.00 0.02 0.06 -0.04 2.09 2.12 1apcA1 GLU 86 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.97 1apcA1 GLU 86 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1apcA1 GLU 86 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1apcA1 ALA 87 H -0.00 0.02 -0.74 -0.55 8.40 7.13 1apcA1 ALA 87 HA -0.00 -0.01 0.46 -0.75 4.34 4.03 1apcA1 ALA 87 HB3 -0.00 -0.05 0.24 -0.04 1.41 1.55 1apcA1 GLN 88 H -0.00 0.53 -0.11 -0.55 8.47 8.35 1apcA1 GLN 88 HA -0.00 0.00 0.31 -0.75 4.36 3.91 1apcA1 GLN 88 HB2 -0.00 0.12 0.11 -0.04 2.15 2.34 1apcA1 GLN 88 HB3 -0.00 0.03 -0.10 -0.04 2.02 1.91 1apcA1 GLN 88 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 1apcA1 GLN 88 HG3 -0.00 -0.03 0.02 -0.04 2.39 2.33 1apcA1 GLN 88 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 1apcA1 GLN 88 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1apcA1 ALA 89 H -0.00 0.17 -1.26 -0.55 8.40 6.75 1apcA1 ALA 89 HA -0.00 0.01 0.51 -0.75 4.34 4.11 1apcA1 ALA 89 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1apcA1 ALA 90 H -0.00 0.64 0.32 -0.55 8.40 8.82 1apcA1 ALA 90 HA -0.00 0.05 0.53 -0.75 4.34 4.17 1apcA1 ALA 90 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 1apcA1 ALA 91 H -0.00 0.36 -0.37 -0.55 8.40 7.84 1apcA1 ALA 91 HA -0.00 -0.01 0.30 -0.75 4.34 3.87 1apcA1 ALA 91 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1apcA1 GLU 92 H -0.00 0.32 -0.47 -0.55 8.60 7.89 1apcA1 GLU 92 HA -0.00 0.06 0.49 -0.75 4.29 4.08 1apcA1 GLU 92 HB2 -0.00 0.07 0.01 -0.04 2.09 2.13 1apcA1 GLU 92 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.97 1apcA1 GLU 92 HG2 -0.00 -0.10 -0.01 -0.04 2.34 2.19 1apcA1 GLU 92 HG3 -0.00 0.20 0.19 -0.04 2.34 2.69 1apcA1 GLN 93 H -0.00 0.19 -0.49 -0.55 8.47 7.62 1apcA1 GLN 93 HA -0.00 -0.02 0.48 -0.75 4.36 4.06 1apcA1 GLN 93 HB2 -0.00 0.16 0.33 -0.04 2.15 2.59 1apcA1 GLN 93 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.97 1apcA1 GLN 93 HG2 -0.00 0.14 0.12 -0.04 2.40 2.61 1apcA1 GLN 93 HG3 -0.00 -0.14 0.05 -0.04 2.39 2.25 1apcA1 GLN 93 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.94 1apcA1 GLN 93 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.57 1apcA1 LEU 94 H -0.00 0.37 0.02 -0.55 8.37 8.22 1apcA1 LEU 94 HA -0.01 -0.00 0.25 -0.75 4.35 3.83 1apcA1 LEU 94 HB2 -0.00 0.82 0.89 -0.04 1.64 3.31 1apcA1 LEU 94 HB3 -0.00 -0.31 0.16 -0.04 1.64 1.44 1apcA1 LEU 94 HG -0.00 -0.13 -0.01 -0.04 1.64 1.46 1apcA1 LEU 94 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.73 1apcA1 LEU 94 HD23 -0.00 0.15 -0.17 -0.04 0.89 0.83 1apcA1 LYS 95 H -0.01 -0.02 0.11 -0.55 8.42 7.94 1apcA1 LYS 95 HA -0.01 0.25 0.77 -0.75 4.32 4.57 1apcA1 LYS 95 HB2 -0.01 0.00 -0.12 -0.04 1.87 1.69 1apcA1 LYS 95 HB3 -0.02 -0.08 -0.06 -0.04 1.79 1.58 1apcA1 LYS 95 HG2 -0.03 -0.06 -0.04 -0.04 1.46 1.28 1apcA1 LYS 95 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 1apcA1 LYS 95 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 1apcA1 LYS 95 HD3 -0.01 0.17 -0.22 -0.04 1.68 1.58 1apcA1 LYS 95 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.78 1apcA1 LYS 95 HE3 -0.02 -0.07 -0.11 -0.04 2.99 2.75 1apcA1 THR 96 H -0.01 -0.02 0.10 -0.55 8.28 7.80 1apcA1 THR 96 HA -0.02 -0.04 0.31 -0.75 4.39 3.89 1apcA1 THR 96 HB -0.00 0.02 -0.11 -0.04 4.32 4.19 1apcA1 THR 96 HG23 0.00 0.03 -0.07 -0.04 1.22 1.15 1apcA1 THR 97 H -0.05 -0.09 -0.20 -0.55 8.28 7.40 1apcA1 THR 97 HA -0.03 -0.02 0.35 -0.75 4.39 3.94 1apcA1 THR 97 HB -0.02 -0.02 -0.04 -0.04 4.32 4.19 1apcA1 THR 97 HG23 -0.17 0.00 0.03 -0.04 1.22 1.04 1apcA1 ARG 98 H -0.01 0.08 0.14 -0.55 8.46 8.12 1apcA1 ARG 98 HA 0.00 0.12 0.43 -0.75 4.34 4.14 1apcA1 ARG 98 HB2 0.00 -0.00 0.04 -0.04 1.90 1.90 1apcA1 ARG 98 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 1apcA1 ARG 98 HG2 0.00 -0.02 0.12 -0.04 1.67 1.73 1apcA1 ARG 98 HG3 0.01 -0.09 0.01 -0.04 1.67 1.56 1apcA1 ARG 98 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1apcA1 ARG 98 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1apcA1 ASN 99 H 0.03 -0.03 -0.48 -0.55 8.53 7.50 1apcA1 ASN 99 HA 0.01 0.11 0.45 -0.75 4.76 4.57 1apcA1 ASN 99 HB2 0.07 -0.03 0.12 -0.04 2.88 3.00 1apcA1 ASN 99 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 1apcA1 ASN 99 HD21 0.17 -0.00 -0.02 -0.04 7.03 7.13 1apcA1 ASN 99 HD22 0.06 0.00 -0.01 -0.04 7.74 7.76 1apcA1 ALA 100 H 0.02 0.60 -0.35 -0.55 8.40 8.12 1apcA1 ALA 100 HA 0.04 -0.05 0.22 -0.75 4.34 3.79 1apcA1 ALA 100 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1apcA1 TYR 101 H 0.19 -0.11 0.04 -0.55 8.29 7.85 1apcA1 TYR 101 HA -0.20 -0.02 0.41 -0.75 4.56 3.99 1apcA1 TYR 101 HB2 -0.06 -0.09 0.11 -0.04 3.06 2.99 1apcA1 TYR 101 HB3 -0.05 0.10 -0.01 -0.04 2.98 2.98 1apcA1 TYR 101 HD2 -0.07 0.10 0.06 -0.04 7.15 7.20 1apcA1 TYR 101 HE2 -0.04 -0.01 0.04 -0.04 6.85 6.79 1apcA1 HIS 102 H -0.45 -0.01 0.17 -0.55 8.41 7.57 1apcA1 HIS 102 HA -0.01 0.12 0.39 -0.75 4.63 4.38 1apcA1 HIS 102 HB2 -0.06 0.03 0.07 -0.04 3.26 3.26 1apcA1 HIS 102 HB3 -0.02 -0.12 0.12 -0.04 3.20 3.14 1apcA1 HIS 102 HD2 -0.18 0.01 0.06 -0.04 6.97 6.82 1apcA1 HIS 102 HE1 -0.06 0.02 0.00 -0.04 7.75 7.67 1apcA1 GLN 103 H 0.13 0.10 0.12 -0.55 8.47 8.28 1apcA1 GLN 103 HA 0.07 0.11 0.34 -0.75 4.36 4.13 1apcA1 GLN 103 HB2 0.06 0.03 -0.01 -0.04 2.15 2.18 1apcA1 GLN 103 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1apcA1 GLN 103 HG2 0.08 -0.26 0.09 -0.04 2.40 2.27 1apcA1 GLN 103 HG3 0.06 0.06 -0.12 -0.04 2.39 2.35 1apcA1 GLN 103 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1apcA1 GLN 103 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.65 1apcA1 LYS 104 H 0.11 -0.06 -0.52 -0.55 8.42 7.39 1apcA1 LYS 104 HA 0.08 0.03 0.27 -0.75 4.32 3.95 1apcA1 LYS 104 HB2 0.11 0.01 0.10 -0.04 1.87 2.05 1apcA1 LYS 104 HB3 0.08 0.19 0.21 -0.04 1.79 2.24 1apcA1 LYS 104 HG2 0.07 0.13 -0.51 -0.04 1.46 1.11 1apcA1 LYS 104 HG3 0.09 -0.06 -0.25 -0.04 1.46 1.20 1apcA1 LYS 104 HD2 0.16 -0.10 0.05 -0.04 1.69 1.75 1apcA1 LYS 104 HD3 0.09 0.30 0.00 -0.04 1.68 2.03 1apcA1 LYS 104 HE2 0.06 -0.02 -0.10 -0.04 2.99 2.90 1apcA1 LYS 104 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1apcA1 TYR 105 H 0.17 0.25 -0.01 -0.55 8.29 8.15 1apcA1 TYR 105 HA 0.02 0.14 0.64 -0.75 4.56 4.61 1apcA1 TYR 105 HB2 0.01 0.02 0.13 -0.04 3.06 3.17 1apcA1 TYR 105 HB3 -0.00 0.02 0.23 -0.04 2.98 3.19 1apcA1 TYR 105 HD2 -0.00 -0.02 0.01 -0.04 7.15 7.10 1apcA1 TYR 105 HE2 -0.01 0.04 -0.01 -0.04 6.85 6.83 1apcA1 ARG 106 H 0.03 0.17 -0.74 -0.55 8.46 7.37 1apcA1 ARG 106 HA -0.23 -0.01 0.14 -0.75 4.34 3.50 1apcA1 ARG 106 HB2 0.02 0.26 -0.21 -0.04 1.90 1.92 1apcA1 ARG 106 HB3 -0.14 0.00 0.08 -0.04 1.80 1.70 1apcA1 ARG 106 HG2 -0.13 -0.03 -0.03 -0.04 1.67 1.43 1apcA1 ARG 106 HG3 -0.07 0.04 -0.12 -0.04 1.67 1.48 1apcA1 ARG 106 HD2 -0.45 -0.01 0.02 -0.04 3.22 2.75 1apcA1 ARG 106 HD3 -0.26 -0.00 0.01 -0.04 3.22 2.92