============================================================================= 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 9.302 -7.842 5.402 -99.200 -91.000 HIS 63 0.900 5.014 -8.439 15.704 -99.200 -91.000 PHE 65 1.000 5.638 -11.642 5.965 -99.200 -91.000 TYR 101 0.840 2.613 -5.523 9.704 -99.200 -91.000 HIS 102 0.900 0.299 -5.566 0.793 -99.200 -91.000 TYR 105 0.840 7.490 -2.559 6.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 256bB1 ALA 1 HA -0.01 -0.08 0.18 -0.75 4.34 3.67 256bB1 ALA 1 HB3 -0.01 -0.04 -0.03 -0.04 1.41 1.30 256bB1 ASP 2 H -0.00 0.04 0.09 -0.55 8.40 7.98 256bB1 ASP 2 HA 0.00 0.15 0.37 -0.75 4.63 4.40 256bB1 ASP 2 HB2 0.01 -0.09 0.10 -0.04 2.71 2.69 256bB1 ASP 2 HB3 0.01 -0.18 0.02 -0.04 2.70 2.51 256bB1 LEU 3 H 0.02 0.19 0.20 -0.55 8.37 8.22 256bB1 LEU 3 HA 0.03 0.19 0.40 -0.75 4.35 4.21 256bB1 LEU 3 HB2 0.06 0.09 0.12 -0.04 1.64 1.87 256bB1 LEU 3 HB3 0.05 -0.07 0.12 -0.04 1.64 1.70 256bB1 LEU 3 HG 0.15 -0.05 -0.17 -0.04 1.64 1.53 256bB1 LEU 3 HD13 0.22 0.04 0.02 -0.04 0.93 1.17 256bB1 LEU 3 HD23 0.16 0.01 -0.08 -0.04 0.89 0.95 256bB1 GLU 4 H 0.03 0.09 -0.08 -0.55 8.60 8.09 256bB1 GLU 4 HA 0.05 0.12 0.45 -0.75 4.29 4.15 256bB1 GLU 4 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 256bB1 GLU 4 HB3 0.02 0.02 -0.01 -0.04 1.99 1.97 256bB1 GLU 4 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 256bB1 GLU 4 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 256bB1 ASP 5 H 0.02 0.08 -0.39 -0.55 8.40 7.56 256bB1 ASP 5 HA 0.01 0.05 0.38 -0.75 4.63 4.33 256bB1 ASP 5 HB2 0.00 0.10 0.05 -0.04 2.71 2.83 256bB1 ASP 5 HB3 0.00 0.04 0.00 -0.04 2.70 2.71 256bB1 ASN 6 H 0.01 0.61 -0.17 -0.55 8.53 8.44 256bB1 ASN 6 HA 0.00 -0.00 0.47 -0.75 4.76 4.48 256bB1 ASN 6 HB2 -0.01 0.11 0.11 -0.04 2.88 3.06 256bB1 ASN 6 HB3 -0.03 0.03 0.01 -0.04 2.79 2.76 256bB1 ASN 6 HD21 -0.04 0.12 -0.18 -0.04 7.03 6.89 256bB1 ASN 6 HD22 -0.04 -0.01 -0.33 -0.04 7.74 7.32 256bB1 MET 7 H 0.05 0.43 -0.31 -0.55 8.47 8.09 256bB1 MET 7 HA 0.10 0.03 0.46 -0.75 4.52 4.35 256bB1 MET 7 HB2 0.07 0.10 0.15 -0.04 2.15 2.44 256bB1 MET 7 HB3 0.11 -0.05 0.03 -0.04 2.03 2.08 256bB1 MET 7 HG2 0.13 0.22 0.03 -0.04 2.63 2.97 256bB1 MET 7 HG3 0.15 -0.05 -0.03 -0.04 2.56 2.58 256bB1 MET 7 HE3 0.38 0.01 -0.08 -0.04 2.10 2.37 256bB1 GLU 8 H 0.04 0.45 -0.13 -0.55 8.60 8.41 256bB1 GLU 8 HA 0.03 0.01 0.45 -0.75 4.29 4.03 256bB1 GLU 8 HB2 0.02 -0.01 0.12 -0.04 2.09 2.19 256bB1 GLU 8 HB3 0.02 0.21 0.23 -0.04 1.99 2.40 256bB1 GLU 8 HG2 0.01 0.01 -0.27 -0.04 2.34 2.05 256bB1 GLU 8 HG3 0.02 -0.05 -0.02 -0.04 2.34 2.25 256bB1 THR 9 H 0.02 0.53 -0.14 -0.55 8.28 8.14 256bB1 THR 9 HA 0.01 -0.01 0.40 -0.75 4.39 4.03 256bB1 THR 9 HB 0.01 0.12 0.12 -0.04 4.32 4.53 256bB1 THR 9 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 256bB1 LEU 10 H 0.04 0.55 -0.17 -0.55 8.37 8.24 256bB1 LEU 10 HA 0.02 -0.02 0.48 -0.75 4.35 4.08 256bB1 LEU 10 HB2 0.07 0.15 0.21 -0.04 1.64 2.03 256bB1 LEU 10 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 256bB1 LEU 10 HG 0.05 0.18 0.03 -0.04 1.64 1.85 256bB1 LEU 10 HD13 0.14 -0.02 -0.08 -0.04 0.93 0.93 256bB1 LEU 10 HD23 0.04 -0.02 0.03 -0.04 0.89 0.89 256bB1 ASN 11 H 0.04 0.61 -0.14 -0.55 8.53 8.50 256bB1 ASN 11 HA 0.03 -0.01 0.44 -0.75 4.76 4.47 256bB1 ASN 11 HB2 0.05 0.10 0.14 -0.04 2.88 3.14 256bB1 ASN 11 HB3 0.03 0.05 0.16 -0.04 2.79 2.99 256bB1 ASN 11 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.95 256bB1 ASN 11 HD22 0.03 0.01 -0.03 -0.04 7.74 7.71 256bB1 ASP 12 H 0.02 0.69 -0.03 -0.55 8.40 8.54 256bB1 ASP 12 HA 0.01 0.01 0.44 -0.75 4.63 4.33 256bB1 ASP 12 HB2 0.01 0.09 0.13 -0.04 2.71 2.91 256bB1 ASP 12 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.59 256bB1 ASN 13 H 0.01 0.60 -0.16 -0.55 8.53 8.44 256bB1 ASN 13 HA 0.01 -0.02 0.58 -0.75 4.76 4.57 256bB1 ASN 13 HB2 0.01 0.17 0.13 -0.04 2.88 3.15 256bB1 ASN 13 HB3 0.00 -0.03 0.09 -0.04 2.79 2.81 256bB1 ASN 13 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.92 256bB1 ASN 13 HD22 0.01 0.33 0.06 -0.04 7.74 8.10 256bB1 LEU 14 H 0.01 0.56 -0.22 -0.55 8.37 8.17 256bB1 LEU 14 HA 0.00 -0.00 0.48 -0.75 4.35 4.07 256bB1 LEU 14 HB2 0.01 0.11 0.12 -0.04 1.64 1.83 256bB1 LEU 14 HB3 0.01 0.12 0.13 -0.04 1.64 1.85 256bB1 LEU 14 HG 0.01 -0.03 -0.13 -0.04 1.64 1.44 256bB1 LEU 14 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 256bB1 LEU 14 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 256bB1 LYS 15 H 0.01 0.46 -0.22 -0.55 8.42 8.11 256bB1 LYS 15 HA 0.01 0.02 0.47 -0.75 4.32 4.07 256bB1 LYS 15 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 256bB1 LYS 15 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 256bB1 LYS 15 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 256bB1 LYS 15 HG3 0.01 0.29 0.11 -0.04 1.46 1.83 256bB1 LYS 15 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 256bB1 LYS 15 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 256bB1 LYS 15 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 256bB1 LYS 15 HE3 0.02 0.03 -0.13 -0.04 2.99 2.87 256bB1 VAL 16 H 0.01 0.35 -0.23 -0.55 8.24 7.82 256bB1 VAL 16 HA 0.00 0.01 0.36 -0.75 4.13 3.75 256bB1 VAL 16 HB 0.00 0.14 0.19 -0.04 2.12 2.41 256bB1 VAL 16 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 256bB1 VAL 16 HG23 0.00 0.06 0.04 -0.04 0.95 1.01 256bB1 ILE 17 H 0.00 0.49 -0.20 -0.55 8.25 8.00 256bB1 ILE 17 HA 0.00 -0.07 0.37 -0.75 4.18 3.73 256bB1 ILE 17 HB 0.00 0.16 0.15 -0.04 1.89 2.16 256bB1 ILE 17 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.42 256bB1 ILE 17 HG13 0.00 0.11 0.09 -0.04 1.21 1.36 256bB1 ILE 17 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 256bB1 ILE 17 HD13 -0.00 -0.02 -0.08 -0.04 0.88 0.74 256bB1 GLU 18 H 0.00 0.47 -0.16 -0.55 8.60 8.37 256bB1 GLU 18 HA 0.00 0.00 0.38 -0.75 4.29 3.92 256bB1 GLU 18 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 256bB1 GLU 18 HB3 0.00 -0.05 -0.00 -0.04 1.99 1.90 256bB1 GLU 18 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 256bB1 GLU 18 HG3 0.00 0.20 0.05 -0.04 2.34 2.56 256bB1 LYS 19 H 0.00 0.37 -0.28 -0.55 8.42 7.96 256bB1 LYS 19 HA 0.00 0.11 0.65 -0.75 4.32 4.33 256bB1 LYS 19 HB2 0.00 0.09 0.07 -0.04 1.87 1.98 256bB1 LYS 19 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 256bB1 LYS 19 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.35 256bB1 LYS 19 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 256bB1 LYS 19 HD2 0.00 -0.12 -0.27 -0.04 1.69 1.26 256bB1 LYS 19 HD3 0.00 0.58 0.12 -0.04 1.68 2.35 256bB1 LYS 19 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 256bB1 LYS 19 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 256bB1 ALA 20 H 0.00 0.35 -0.26 -0.55 8.40 7.94 256bB1 ALA 20 HA 0.00 -0.11 0.38 -0.75 4.34 3.86 256bB1 ALA 20 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 256bB1 ASP 21 H 0.00 -0.03 0.23 -0.55 8.40 8.06 256bB1 ASP 21 HA 0.00 0.23 0.72 -0.75 4.63 4.82 256bB1 ASP 21 HB2 0.00 -0.11 0.15 -0.04 2.71 2.71 256bB1 ASP 21 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 256bB1 ASN 22 H 0.00 0.01 0.17 -0.55 8.53 8.16 256bB1 ASN 22 HA -0.00 0.30 0.93 -0.75 4.76 5.24 256bB1 ASN 22 HB2 -0.00 -0.06 0.17 -0.04 2.88 2.95 256bB1 ASN 22 HB3 -0.00 0.16 -0.14 -0.04 2.79 2.77 256bB1 ASN 22 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 256bB1 ASN 22 HD22 0.00 0.10 -0.02 -0.04 7.74 7.78 256bB1 ALA 23 H -0.00 0.25 0.19 -0.55 8.40 8.30 256bB1 ALA 23 HA -0.00 0.08 0.41 -0.75 4.34 4.08 256bB1 ALA 23 HB3 -0.00 0.08 0.12 -0.04 1.41 1.57 256bB1 ALA 24 H -0.00 0.10 -0.09 -0.55 8.40 7.87 256bB1 ALA 24 HA -0.00 0.13 0.39 -0.75 4.34 4.10 256bB1 ALA 24 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 256bB1 GLN 25 H -0.00 0.06 -0.29 -0.55 8.47 7.69 256bB1 GLN 25 HA -0.00 0.09 0.40 -0.75 4.36 4.10 256bB1 GLN 25 HB2 0.00 0.09 0.15 -0.04 2.15 2.35 256bB1 GLN 25 HB3 0.00 0.10 -0.04 -0.04 2.02 2.04 256bB1 GLN 25 HG2 0.00 0.08 0.03 -0.04 2.40 2.47 256bB1 GLN 25 HG3 0.00 -0.06 0.03 -0.04 2.39 2.32 256bB1 GLN 25 HE21 0.00 0.06 0.06 -0.04 6.97 7.05 256bB1 GLN 25 HE22 0.00 0.05 0.03 -0.04 7.69 7.72 256bB1 VAL 26 H -0.00 0.34 -0.13 -0.55 8.24 7.90 256bB1 VAL 26 HA -0.00 0.06 0.42 -0.75 4.13 3.85 256bB1 VAL 26 HB -0.00 0.02 0.11 -0.04 2.12 2.20 256bB1 VAL 26 HG13 -0.00 -0.00 -0.15 -0.04 0.97 0.77 256bB1 VAL 26 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.91 256bB1 LYS 27 H -0.00 0.67 -0.05 -0.55 8.42 8.48 256bB1 LYS 27 HA -0.00 0.02 0.36 -0.75 4.32 3.94 256bB1 LYS 27 HB2 -0.00 0.04 0.08 -0.04 1.87 1.95 256bB1 LYS 27 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 256bB1 LYS 27 HG2 -0.00 -0.05 -0.09 -0.04 1.46 1.28 256bB1 LYS 27 HG3 -0.00 0.23 -0.01 -0.04 1.46 1.63 256bB1 LYS 27 HD2 -0.00 0.03 -0.19 -0.04 1.69 1.48 256bB1 LYS 27 HD3 -0.00 -0.07 -0.16 -0.04 1.68 1.41 256bB1 LYS 27 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 256bB1 LYS 27 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 256bB1 ASP 28 H -0.00 0.46 -0.24 -0.55 8.40 8.07 256bB1 ASP 28 HA -0.00 0.02 0.44 -0.75 4.63 4.33 256bB1 ASP 28 HB2 -0.00 0.05 0.13 -0.04 2.71 2.85 256bB1 ASP 28 HB3 -0.00 0.08 0.17 -0.04 2.70 2.91 256bB1 ALA 29 H -0.00 0.56 -0.07 -0.55 8.40 8.35 256bB1 ALA 29 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 256bB1 ALA 29 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 256bB1 LEU 30 H -0.00 0.69 -0.12 -0.55 8.37 8.39 256bB1 LEU 30 HA -0.00 0.00 0.38 -0.75 4.35 3.98 256bB1 LEU 30 HB2 -0.00 0.11 0.13 -0.04 1.64 1.84 256bB1 LEU 30 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 256bB1 LEU 30 HG -0.00 0.08 0.04 -0.04 1.64 1.72 256bB1 LEU 30 HD13 -0.00 -0.02 -0.23 -0.04 0.93 0.63 256bB1 LEU 30 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 256bB1 THR 31 H -0.00 0.55 -0.23 -0.55 8.28 8.05 256bB1 THR 31 HA -0.01 0.02 0.53 -0.75 4.39 4.18 256bB1 THR 31 HB -0.00 0.03 0.08 -0.04 4.32 4.38 256bB1 THR 31 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 256bB1 LYS 32 H -0.00 0.54 -0.11 -0.55 8.42 8.29 256bB1 LYS 32 HA -0.01 0.01 0.51 -0.75 4.32 4.08 256bB1 LYS 32 HB2 -0.00 0.16 0.17 -0.04 1.87 2.16 256bB1 LYS 32 HB3 -0.00 -0.06 0.00 -0.04 1.79 1.69 256bB1 LYS 32 HG2 -0.00 -0.05 0.03 -0.04 1.46 1.39 256bB1 LYS 32 HG3 -0.00 0.12 0.06 -0.04 1.46 1.59 256bB1 LYS 32 HD2 -0.00 -0.01 -0.12 -0.04 1.69 1.52 256bB1 LYS 32 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 256bB1 LYS 32 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 256bB1 LYS 32 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 256bB1 MET 33 H -0.00 0.55 -0.14 -0.55 8.47 8.32 256bB1 MET 33 HA 0.00 0.00 0.42 -0.75 4.52 4.20 256bB1 MET 33 HB2 -0.00 0.16 0.19 -0.04 2.15 2.45 256bB1 MET 33 HB3 0.01 -0.06 0.01 -0.04 2.03 1.95 256bB1 MET 33 HG2 0.01 -0.03 0.07 -0.04 2.63 2.64 256bB1 MET 33 HG3 0.00 0.17 0.05 -0.04 2.56 2.75 256bB1 MET 33 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 256bB1 ARG 34 H -0.01 0.49 -0.22 -0.55 8.46 8.17 256bB1 ARG 34 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 256bB1 ARG 34 HB2 -0.01 0.12 0.17 -0.04 1.90 2.13 256bB1 ARG 34 HB3 -0.01 0.10 0.10 -0.04 1.80 1.95 256bB1 ARG 34 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.56 256bB1 ARG 34 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.64 256bB1 ARG 34 HD2 -0.01 0.00 -0.03 -0.04 3.22 3.14 256bB1 ARG 34 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 256bB1 ALA 35 H -0.01 0.46 -0.22 -0.55 8.40 8.07 256bB1 ALA 35 HA -0.03 0.02 0.43 -0.75 4.34 4.01 256bB1 ALA 35 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 256bB1 ALA 36 H -0.02 0.48 -0.16 -0.55 8.40 8.15 256bB1 ALA 36 HA -0.04 0.03 0.46 -0.75 4.34 4.03 256bB1 ALA 36 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 256bB1 ALA 37 H -0.02 0.62 -0.20 -0.55 8.40 8.25 256bB1 ALA 37 HA -0.10 -0.00 0.46 -0.75 4.34 3.94 256bB1 ALA 37 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 256bB1 LEU 38 H -0.07 0.49 -0.13 -0.55 8.37 8.11 256bB1 LEU 38 HA -0.11 0.02 0.42 -0.75 4.35 3.94 256bB1 LEU 38 HB2 -0.05 0.11 0.12 -0.04 1.64 1.77 256bB1 LEU 38 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.52 256bB1 LEU 38 HG -0.03 0.23 0.10 -0.04 1.64 1.89 256bB1 LEU 38 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 256bB1 LEU 38 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 256bB1 ASP 39 H -0.11 0.40 -0.25 -0.55 8.40 7.89 256bB1 ASP 39 HA -0.08 0.05 0.53 -0.75 4.63 4.37 256bB1 ASP 39 HB2 -0.06 0.06 0.12 -0.04 2.71 2.79 256bB1 ASP 39 HB3 -0.08 0.01 0.09 -0.04 2.70 2.68 256bB1 ALA 40 H -0.27 0.57 -0.10 -0.55 8.40 8.06 256bB1 ALA 40 HA -0.18 -0.02 0.38 -0.75 4.34 3.77 256bB1 ALA 40 HB3 -0.51 0.00 0.08 -0.04 1.41 0.94 256bB1 GLN 41 H -0.53 0.34 -0.46 -0.55 8.47 7.27 256bB1 GLN 41 HA -0.33 0.01 0.40 -0.75 4.36 3.69 256bB1 GLN 41 HB2 -0.32 0.07 0.15 -0.04 2.15 2.01 256bB1 GLN 41 HB3 -0.15 0.17 0.08 -0.04 2.02 2.08 256bB1 GLN 41 HG2 -0.00 -0.00 0.04 -0.04 2.40 2.40 256bB1 GLN 41 HG3 0.05 -0.03 0.18 -0.04 2.39 2.54 256bB1 GLN 41 HE21 0.01 -0.09 -0.06 -0.04 6.97 6.78 256bB1 GLN 41 HE22 0.05 0.33 0.06 -0.04 7.69 8.08 256bB1 LYS 42 H -0.10 0.41 -0.44 -0.55 8.42 7.73 256bB1 LYS 42 HA 0.01 0.12 0.72 -0.75 4.32 4.42 256bB1 LYS 42 HB2 -0.01 -0.09 0.14 -0.04 1.87 1.87 256bB1 LYS 42 HB3 -0.03 -0.02 0.07 -0.04 1.79 1.77 256bB1 LYS 42 HG2 -0.05 0.42 0.08 -0.04 1.46 1.87 256bB1 LYS 42 HG3 -0.02 -0.11 -0.15 -0.04 1.46 1.15 256bB1 LYS 42 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.56 256bB1 LYS 42 HD3 -0.04 0.01 0.06 -0.04 1.68 1.68 256bB1 LYS 42 HE2 -0.03 0.14 0.02 -0.04 2.99 3.08 256bB1 LYS 42 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.83 256bB1 ALA 43 H 0.05 0.46 -0.23 -0.55 8.40 8.13 256bB1 ALA 43 HA 0.01 0.07 0.59 -0.75 4.34 4.26 256bB1 ALA 43 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 256bB1 THR 44 H -0.04 0.12 0.11 -0.55 8.28 7.92 256bB1 THR 44 HA -0.24 0.24 0.82 -0.75 4.39 4.44 256bB1 THR 44 HB -0.07 -0.09 0.11 -0.04 4.32 4.23 256bB1 THR 44 HG23 -0.11 0.04 -0.21 -0.04 1.22 0.90 256bB1 PRO 45 HA -0.10 0.08 0.56 -0.51 4.44 4.48 256bB1 PRO 45 HB2 -0.11 0.04 0.06 -0.04 2.28 2.23 256bB1 PRO 45 HB3 -0.22 0.06 0.07 -0.04 2.02 1.89 256bB1 PRO 45 HG2 -0.43 -0.12 0.04 -0.04 2.03 1.48 256bB1 PRO 45 HG3 -1.28 0.10 0.04 -0.04 2.03 0.84 256bB1 PRO 45 HD2 -0.60 0.11 0.17 -0.04 3.68 3.32 256bB1 PRO 45 HD3 -1.60 0.29 0.03 -0.04 3.65 2.33 256bB1 PRO 46 HA -0.03 0.09 0.41 -0.51 4.44 4.40 256bB1 PRO 46 HB2 -0.00 0.04 0.10 -0.04 2.28 2.37 256bB1 PRO 46 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 256bB1 PRO 46 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 256bB1 PRO 46 HG3 -0.01 0.04 0.14 -0.04 2.03 2.17 256bB1 PRO 46 HD2 0.00 0.15 0.25 -0.04 3.68 4.04 256bB1 PRO 46 HD3 -0.02 0.14 0.29 -0.04 3.65 4.02 256bB1 LYS 47 H -0.00 0.19 -0.15 -0.55 8.42 7.90 256bB1 LYS 47 HA 0.01 0.05 0.35 -0.75 4.32 3.98 256bB1 LYS 47 HB2 0.09 0.03 -0.03 -0.04 1.87 1.92 256bB1 LYS 47 HB3 0.06 0.01 0.07 -0.04 1.79 1.89 256bB1 LYS 47 HG2 0.05 -0.03 0.09 -0.04 1.46 1.54 256bB1 LYS 47 HG3 0.09 0.13 -0.08 -0.04 1.46 1.55 256bB1 LYS 47 HD2 0.02 -0.09 -0.01 -0.04 1.69 1.57 256bB1 LYS 47 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.58 256bB1 LYS 47 HE2 0.03 -0.03 0.03 -0.04 2.99 2.97 256bB1 LYS 47 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 256bB1 LEU 48 H -0.08 0.40 -0.43 -0.55 8.37 7.73 256bB1 LEU 48 HA -0.02 0.08 0.77 -0.75 4.35 4.43 256bB1 LEU 48 HB2 -0.21 0.13 0.02 -0.04 1.64 1.54 256bB1 LEU 48 HB3 -0.10 -0.07 0.10 -0.04 1.64 1.53 256bB1 LEU 48 HG -0.06 -0.01 -0.13 -0.04 1.64 1.40 256bB1 LEU 48 HD13 -0.31 -0.01 -0.14 -0.04 0.93 0.42 256bB1 LEU 48 HD23 0.10 0.03 -0.16 -0.04 0.89 0.82 256bB1 GLU 49 H -0.04 0.46 -0.21 -0.55 8.60 8.27 256bB1 GLU 49 HA -0.05 0.07 0.32 -0.75 4.29 3.88 256bB1 GLU 49 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 256bB1 GLU 49 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.91 256bB1 GLU 49 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 256bB1 GLU 49 HG3 -0.04 0.06 0.09 -0.04 2.34 2.41 256bB1 ASP 50 H -0.02 0.07 -0.39 -0.55 8.40 7.52 256bB1 ASP 50 HA -0.01 0.12 0.53 -0.75 4.63 4.51 256bB1 ASP 50 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.71 256bB1 ASP 50 HB3 -0.00 -0.02 0.03 -0.04 2.70 2.66 256bB1 LYS 51 H -0.02 0.39 -0.22 -0.55 8.42 8.02 256bB1 LYS 51 HA -0.00 0.03 0.66 -0.75 4.32 4.26 256bB1 LYS 51 HB2 -0.02 0.15 0.03 -0.04 1.87 1.99 256bB1 LYS 51 HB3 0.00 -0.15 0.13 -0.04 1.79 1.73 256bB1 LYS 51 HG2 0.00 -0.09 -0.03 -0.04 1.46 1.31 256bB1 LYS 51 HG3 -0.00 0.02 0.09 -0.04 1.46 1.53 256bB1 LYS 51 HD2 0.03 -0.13 0.05 -0.04 1.69 1.60 256bB1 LYS 51 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 256bB1 LYS 51 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 256bB1 LYS 51 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 256bB1 SER 52 H 0.00 0.01 0.19 -0.55 8.46 8.11 256bB1 SER 52 HA -0.00 0.21 0.51 -0.75 4.49 4.45 256bB1 SER 52 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 256bB1 SER 52 HB3 0.00 0.06 0.13 -0.04 3.93 4.08 256bB1 PRO 53 HA -0.00 0.17 0.39 -0.51 4.44 4.49 256bB1 PRO 53 HB2 0.01 0.05 0.02 -0.04 2.28 2.31 256bB1 PRO 53 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 256bB1 PRO 53 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 256bB1 PRO 53 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 256bB1 PRO 53 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 256bB1 PRO 53 HD3 -0.00 0.25 0.22 -0.04 3.65 4.08 256bB1 ASP 54 H 0.01 0.04 -0.33 -0.55 8.40 7.58 256bB1 ASP 54 HA 0.02 0.22 0.70 -0.75 4.63 4.82 256bB1 ASP 54 HB2 0.02 0.01 0.14 -0.04 2.71 2.83 256bB1 ASP 54 HB3 0.01 0.03 -0.00 -0.04 2.70 2.70 256bB1 SER 55 H 0.02 0.47 -0.31 -0.55 8.46 8.09 256bB1 SER 55 HA 0.02 0.13 0.50 -0.75 4.49 4.39 256bB1 SER 55 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 256bB1 SER 55 HB3 0.01 -0.05 0.17 -0.04 3.93 4.02 256bB1 PRO 56 HA 0.04 0.12 0.39 -0.51 4.44 4.48 256bB1 PRO 56 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 256bB1 PRO 56 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 256bB1 PRO 56 HG2 0.02 0.06 0.11 -0.04 2.03 2.19 256bB1 PRO 56 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 256bB1 PRO 56 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 256bB1 PRO 56 HD3 0.02 0.17 0.27 -0.04 3.65 4.07 256bB1 GLU 57 H 0.06 0.11 -0.15 -0.55 8.60 8.06 256bB1 GLU 57 HA 0.15 0.10 0.41 -0.75 4.29 4.20 256bB1 GLU 57 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 256bB1 GLU 57 HB3 0.13 0.08 -0.02 -0.04 1.99 2.14 256bB1 GLU 57 HG2 0.08 0.07 0.03 -0.04 2.34 2.48 256bB1 GLU 57 HG3 0.12 0.04 0.03 -0.04 2.34 2.49 256bB1 MET 58 H 0.03 0.08 -0.21 -0.55 8.47 7.83 256bB1 MET 58 HA 0.00 0.06 0.43 -0.75 4.52 4.26 256bB1 MET 58 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.12 256bB1 MET 58 HB3 0.04 0.14 0.04 -0.04 2.03 2.22 256bB1 MET 58 HG2 -0.03 -0.16 -0.01 -0.04 2.63 2.39 256bB1 MET 58 HG3 -0.02 0.09 -0.06 -0.04 2.56 2.53 256bB1 MET 58 HE3 0.00 0.05 0.08 -0.04 2.10 2.20 256bB1 LYS 59 H 0.07 0.52 -0.26 -0.55 8.42 8.20 256bB1 LYS 59 HA 0.09 0.06 0.44 -0.75 4.32 4.15 256bB1 LYS 59 HB2 0.06 0.06 0.09 -0.04 1.87 2.03 256bB1 LYS 59 HB3 0.06 -0.07 0.01 -0.04 1.79 1.75 256bB1 LYS 59 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 256bB1 LYS 59 HG3 0.05 0.08 -0.09 -0.04 1.46 1.45 256bB1 LYS 59 HD2 0.03 -0.02 -0.19 -0.04 1.69 1.47 256bB1 LYS 59 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.57 256bB1 LYS 59 HE2 0.03 0.10 -0.00 -0.04 2.99 3.07 256bB1 LYS 59 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 256bB1 ASP 60 H 0.13 0.49 -0.20 -0.55 8.40 8.27 256bB1 ASP 60 HA 0.20 -0.02 0.43 -0.75 4.63 4.49 256bB1 ASP 60 HB2 0.17 0.01 0.11 -0.04 2.71 2.96 256bB1 ASP 60 HB3 0.32 0.10 0.13 -0.04 2.70 3.20 256bB1 PHE 61 H 0.15 0.52 -0.13 -0.55 8.34 8.32 256bB1 PHE 61 HA -0.11 -0.02 0.44 -0.75 4.62 4.17 256bB1 PHE 61 HB2 -0.78 -0.04 0.10 -0.04 3.15 2.40 256bB1 PHE 61 HB3 -0.17 0.17 0.24 -0.04 3.06 3.26 256bB1 PHE 61 HD2 -0.18 0.04 -0.01 -0.04 7.28 7.10 256bB1 PHE 61 HE2 0.12 0.09 -0.08 -0.04 7.38 7.46 256bB1 PHE 61 HZ 0.20 -0.06 -0.12 -0.04 7.32 7.29 256bB1 ARG 62 H 0.18 0.59 -0.09 -0.55 8.46 8.59 256bB1 ARG 62 HA 0.04 0.05 0.48 -0.75 4.34 4.15 256bB1 ARG 62 HB2 0.11 0.06 0.19 -0.04 1.90 2.22 256bB1 ARG 62 HB3 0.07 -0.10 0.06 -0.04 1.80 1.79 256bB1 ARG 62 HG2 0.16 0.17 0.17 -0.04 1.67 2.12 256bB1 ARG 62 HG3 0.25 0.10 0.14 -0.04 1.67 2.12 256bB1 ARG 62 HD2 0.06 -0.11 0.04 -0.04 3.22 3.18 256bB1 ARG 62 HD3 0.10 0.11 0.08 -0.04 3.22 3.47 256bB1 HIS 63 H 0.15 0.61 -0.15 -0.55 8.41 8.47 256bB1 HIS 63 HA -0.03 -0.05 0.45 -0.75 4.63 4.25 256bB1 HIS 63 HB2 0.04 0.07 0.13 -0.04 3.26 3.46 256bB1 HIS 63 HB3 0.07 0.16 0.17 -0.04 3.20 3.57 256bB1 HIS 63 HD2 0.14 0.05 -0.11 -0.04 6.97 7.02 256bB1 HIS 63 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 256bB1 GLY 64 H -0.28 0.53 -0.33 -0.55 8.43 7.82 256bB1 GLY 64 HA2 -1.25 -0.04 0.41 -0.51 4.01 2.61 256bB1 GLY 64 HA3 -1.52 0.11 0.32 -0.51 4.01 2.41 256bB1 PHE 65 H -0.45 0.49 -0.24 -0.55 8.34 7.59 256bB1 PHE 65 HA -0.26 -0.01 0.52 -0.75 4.62 4.11 256bB1 PHE 65 HB2 -0.22 0.20 0.14 -0.04 3.15 3.23 256bB1 PHE 65 HB3 -0.16 -0.04 0.01 -0.04 3.06 2.83 256bB1 PHE 65 HD2 -0.34 0.00 0.05 -0.04 7.28 6.96 256bB1 PHE 65 HE2 -0.79 -0.01 -0.11 -0.04 7.38 6.43 256bB1 PHE 65 HZ -0.11 -0.05 -0.10 -0.04 7.32 7.03 256bB1 ASP 66 H -0.17 0.38 -0.12 -0.55 8.40 7.93 256bB1 ASP 66 HA -0.06 0.02 0.51 -0.75 4.63 4.34 256bB1 ASP 66 HB2 -0.21 0.13 0.17 -0.04 2.71 2.75 256bB1 ASP 66 HB3 -0.06 -0.06 0.02 -0.04 2.70 2.56 256bB1 ILE 67 H -0.41 0.60 -0.12 -0.55 8.25 7.77 256bB1 ILE 67 HA -0.15 0.01 0.49 -0.75 4.18 3.78 256bB1 ILE 67 HB -0.34 0.17 0.18 -0.04 1.89 1.86 256bB1 ILE 67 HG12 -0.16 -0.06 0.02 -0.04 1.49 1.25 256bB1 ILE 67 HG13 -0.72 0.15 0.05 -0.04 1.21 0.65 256bB1 ILE 67 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 256bB1 ILE 67 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.84 256bB1 LEU 68 H -0.25 0.52 -0.11 -0.55 8.37 7.98 256bB1 LEU 68 HA -0.09 -0.03 0.37 -0.75 4.35 3.85 256bB1 LEU 68 HB2 -0.23 0.15 0.17 -0.04 1.64 1.68 256bB1 LEU 68 HB3 -0.05 0.09 0.17 -0.04 1.64 1.80 256bB1 LEU 68 HG -0.03 -0.07 -0.01 -0.04 1.64 1.49 256bB1 LEU 68 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 256bB1 LEU 68 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 256bB1 VAL 69 H -0.05 0.74 -0.14 -0.55 8.24 8.23 256bB1 VAL 69 HA -0.02 -0.02 0.41 -0.75 4.13 3.74 256bB1 VAL 69 HB -0.03 0.11 0.16 -0.04 2.12 2.33 256bB1 VAL 69 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 256bB1 VAL 69 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 256bB1 GLY 70 H -0.05 0.62 -0.17 -0.55 8.43 8.28 256bB1 GLY 70 HA2 -0.02 -0.03 0.46 -0.51 4.01 3.91 256bB1 GLY 70 HA3 -0.03 0.08 0.33 -0.51 4.01 3.87 256bB1 GLN 71 H -0.04 0.54 -0.22 -0.55 8.47 8.20 256bB1 GLN 71 HA -0.02 -0.00 0.49 -0.75 4.36 4.07 256bB1 GLN 71 HB2 -0.04 0.16 0.14 -0.04 2.15 2.37 256bB1 GLN 71 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.88 256bB1 GLN 71 HG2 -0.02 -0.06 -0.00 -0.04 2.40 2.28 256bB1 GLN 71 HG3 -0.04 0.16 0.03 -0.04 2.39 2.49 256bB1 GLN 71 HE21 -0.02 0.03 -0.06 -0.04 6.97 6.88 256bB1 GLN 71 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 256bB1 ILE 72 H -0.02 0.60 -0.01 -0.55 8.25 8.27 256bB1 ILE 72 HA -0.01 -0.01 0.51 -0.75 4.18 3.92 256bB1 ILE 72 HB -0.01 0.12 0.19 -0.04 1.89 2.15 256bB1 ILE 72 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 256bB1 ILE 72 HG13 -0.02 0.11 0.06 -0.04 1.21 1.32 256bB1 ILE 72 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 256bB1 ILE 72 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.61 256bB1 ASP 73 H -0.02 0.66 -0.16 -0.55 8.40 8.34 256bB1 ASP 73 HA -0.01 -0.02 0.42 -0.75 4.63 4.26 256bB1 ASP 73 HB2 -0.01 0.14 0.17 -0.04 2.71 2.97 256bB1 ASP 73 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 256bB1 ASP 74 H -0.01 0.50 -0.21 -0.55 8.40 8.13 256bB1 ASP 74 HA -0.01 0.00 0.48 -0.75 4.63 4.36 256bB1 ASP 74 HB2 -0.01 0.20 0.20 -0.04 2.71 3.05 256bB1 ASP 74 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.60 256bB1 ALA 75 H -0.01 0.54 -0.18 -0.55 8.40 8.20 256bB1 ALA 75 HA -0.01 -0.02 0.55 -0.75 4.34 4.11 256bB1 ALA 75 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 256bB1 LEU 76 H -0.01 0.58 -0.14 -0.55 8.37 8.25 256bB1 LEU 76 HA -0.00 -0.04 0.43 -0.75 4.35 3.99 256bB1 LEU 76 HB2 -0.01 0.12 0.17 -0.04 1.64 1.89 256bB1 LEU 76 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.49 256bB1 LEU 76 HG -0.01 0.03 -0.05 -0.04 1.64 1.57 256bB1 LEU 76 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 256bB1 LEU 76 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 256bB1 LYS 77 H -0.00 0.55 -0.25 -0.55 8.42 8.16 256bB1 LYS 77 HA -0.00 0.01 0.40 -0.75 4.32 3.98 256bB1 LYS 77 HB2 -0.00 0.15 0.18 -0.04 1.87 2.15 256bB1 LYS 77 HB3 -0.00 0.08 0.11 -0.04 1.79 1.94 256bB1 LYS 77 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 256bB1 LYS 77 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 256bB1 LYS 77 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 256bB1 LYS 77 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 256bB1 LYS 77 HE2 -0.00 0.10 -0.03 -0.04 2.99 3.01 256bB1 LYS 77 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 256bB1 LEU 78 H -0.00 0.39 -0.26 -0.55 8.37 7.96 256bB1 LEU 78 HA -0.00 -0.00 0.41 -0.75 4.35 4.00 256bB1 LEU 78 HB2 -0.00 0.17 0.16 -0.04 1.64 1.93 256bB1 LEU 78 HB3 -0.00 -0.05 -0.03 -0.04 1.64 1.51 256bB1 LEU 78 HG -0.00 0.09 0.04 -0.04 1.64 1.73 256bB1 LEU 78 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.71 256bB1 LEU 78 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 256bB1 ALA 79 H -0.00 0.62 -0.05 -0.55 8.40 8.42 256bB1 ALA 79 HA -0.00 -0.08 0.27 -0.75 4.34 3.77 256bB1 ALA 79 HB3 -0.00 0.03 0.03 -0.04 1.41 1.42 256bB1 ASN 80 H -0.00 0.69 -0.24 -0.55 8.53 8.42 256bB1 ASN 80 HA -0.00 -0.01 0.49 -0.75 4.76 4.48 256bB1 ASN 80 HB2 -0.00 0.19 0.14 -0.04 2.88 3.17 256bB1 ASN 80 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.74 256bB1 ASN 80 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.89 256bB1 ASN 80 HD22 -0.00 0.07 -0.09 -0.04 7.74 7.67 256bB1 GLU 81 H -0.00 0.41 -0.44 -0.55 8.60 8.02 256bB1 GLU 81 HA -0.00 0.13 0.67 -0.75 4.29 4.33 256bB1 GLU 81 HB2 -0.00 0.08 0.16 -0.04 2.09 2.28 256bB1 GLU 81 HB3 -0.00 -0.07 0.17 -0.04 1.99 2.05 256bB1 GLU 81 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 256bB1 GLU 81 HG3 -0.00 0.17 0.01 -0.04 2.34 2.47 256bB1 GLY 82 H -0.00 0.45 -0.41 -0.55 8.43 7.92 256bB1 GLY 82 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 256bB1 GLY 82 HA3 -0.00 0.08 0.53 -0.51 4.01 4.12 256bB1 LYS 83 H -0.00 0.42 -0.24 -0.55 8.42 8.04 256bB1 LYS 83 HA -0.00 0.11 0.60 -0.75 4.32 4.27 256bB1 LYS 83 HB2 -0.00 0.07 0.13 -0.04 1.87 2.03 256bB1 LYS 83 HB3 -0.00 -0.14 0.08 -0.04 1.79 1.68 256bB1 LYS 83 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.38 256bB1 LYS 83 HG3 -0.00 0.13 -0.14 -0.04 1.46 1.41 256bB1 LYS 83 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 256bB1 LYS 83 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 256bB1 LYS 83 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 256bB1 LYS 83 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 256bB1 VAL 84 H -0.00 0.45 0.07 -0.55 8.24 8.21 256bB1 VAL 84 HA -0.00 0.05 0.30 -0.75 4.13 3.72 256bB1 VAL 84 HB -0.00 0.04 0.09 -0.04 2.12 2.21 256bB1 VAL 84 HG13 -0.00 0.04 -0.30 -0.04 0.97 0.66 256bB1 VAL 84 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.88 256bB1 LYS 85 H -0.00 0.14 -0.04 -0.55 8.42 7.97 256bB1 LYS 85 HA -0.00 0.15 0.37 -0.75 4.32 4.09 256bB1 LYS 85 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 256bB1 LYS 85 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 256bB1 LYS 85 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.39 256bB1 LYS 85 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 256bB1 LYS 85 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 256bB1 LYS 85 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 256bB1 LYS 85 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 256bB1 LYS 85 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 256bB1 GLU 86 H -0.00 0.08 -0.28 -0.55 8.60 7.84 256bB1 GLU 86 HA -0.00 0.06 0.44 -0.75 4.29 4.04 256bB1 GLU 86 HB2 -0.00 0.10 0.04 -0.04 2.09 2.19 256bB1 GLU 86 HB3 -0.00 0.03 0.02 -0.04 1.99 2.00 256bB1 GLU 86 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 256bB1 GLU 86 HG3 -0.00 0.02 0.00 -0.04 2.34 2.32 256bB1 ALA 87 H -0.00 0.45 -0.26 -0.55 8.40 8.04 256bB1 ALA 87 HA -0.00 0.02 0.50 -0.75 4.34 4.11 256bB1 ALA 87 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 256bB1 GLN 88 H -0.00 0.58 -0.09 -0.55 8.47 8.40 256bB1 GLN 88 HA -0.00 0.02 0.44 -0.75 4.36 4.07 256bB1 GLN 88 HB2 -0.00 0.05 0.13 -0.04 2.15 2.29 256bB1 GLN 88 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.95 256bB1 GLN 88 HG2 -0.00 0.12 -0.02 -0.04 2.40 2.46 256bB1 GLN 88 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.31 256bB1 GLN 88 HE21 0.00 0.16 -0.05 -0.04 6.97 7.04 256bB1 GLN 88 HE22 0.00 0.43 0.07 -0.04 7.69 8.14 256bB1 ALA 89 H -0.00 0.50 -0.16 -0.55 8.40 8.19 256bB1 ALA 89 HA -0.00 0.02 0.48 -0.75 4.34 4.08 256bB1 ALA 89 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 256bB1 ALA 90 H -0.00 0.50 -0.15 -0.55 8.40 8.20 256bB1 ALA 90 HA -0.01 0.01 0.43 -0.75 4.34 4.02 256bB1 ALA 90 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 256bB1 ALA 91 H -0.01 0.46 -0.30 -0.55 8.40 8.01 256bB1 ALA 91 HA -0.01 0.00 0.44 -0.75 4.34 4.02 256bB1 ALA 91 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 256bB1 GLU 92 H -0.00 0.43 -0.26 -0.55 8.60 8.22 256bB1 GLU 92 HA -0.00 0.02 0.39 -0.75 4.29 3.93 256bB1 GLU 92 HB2 -0.00 0.25 0.18 -0.04 2.09 2.48 256bB1 GLU 92 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.88 256bB1 GLU 92 HG2 -0.00 0.15 0.06 -0.04 2.34 2.51 256bB1 GLU 92 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 256bB1 GLN 93 H -0.01 0.41 -0.48 -0.55 8.47 7.84 256bB1 GLN 93 HA -0.01 -0.01 0.43 -0.75 4.36 4.02 256bB1 GLN 93 HB2 -0.01 0.30 0.14 -0.04 2.15 2.54 256bB1 GLN 93 HB3 -0.01 -0.07 0.08 -0.04 2.02 1.98 256bB1 GLN 93 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.35 256bB1 GLN 93 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.30 256bB1 GLN 93 HE21 -0.00 -0.06 -0.08 -0.04 6.97 6.78 256bB1 GLN 93 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 256bB1 LEU 94 H -0.02 0.56 -0.40 -0.55 8.37 7.97 256bB1 LEU 94 HA -0.03 0.01 0.49 -0.75 4.35 4.06 256bB1 LEU 94 HB2 -0.02 0.15 0.07 -0.04 1.64 1.80 256bB1 LEU 94 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.54 256bB1 LEU 94 HG -0.02 0.07 0.11 -0.04 1.64 1.76 256bB1 LEU 94 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 256bB1 LEU 94 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.78 256bB1 LYS 95 H -0.02 0.50 -0.24 -0.55 8.42 8.11 256bB1 LYS 95 HA -0.03 0.04 0.51 -0.75 4.32 4.08 256bB1 LYS 95 HB2 -0.01 0.14 0.09 -0.04 1.87 2.05 256bB1 LYS 95 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 256bB1 LYS 95 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.40 256bB1 LYS 95 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 256bB1 LYS 95 HD2 -0.00 0.06 0.07 -0.04 1.69 1.78 256bB1 LYS 95 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 256bB1 LYS 95 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 256bB1 LYS 95 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 256bB1 THR 96 H -0.02 0.30 -0.21 -0.55 8.28 7.81 256bB1 THR 96 HA -0.01 0.04 0.50 -0.75 4.39 4.17 256bB1 THR 96 HB -0.01 0.15 0.14 -0.04 4.32 4.57 256bB1 THR 96 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 256bB1 THR 97 H -0.02 0.37 -0.17 -0.55 8.28 7.92 256bB1 THR 97 HA 0.07 0.02 0.38 -0.75 4.39 4.11 256bB1 THR 97 HB -0.07 0.13 0.12 -0.04 4.32 4.45 256bB1 THR 97 HG23 -0.15 -0.02 -0.04 -0.04 1.22 0.97 256bB1 ARG 98 H -0.07 0.56 -0.10 -0.55 8.46 8.30 256bB1 ARG 98 HA -0.24 0.00 0.43 -0.75 4.34 3.77 256bB1 ARG 98 HB2 -0.12 0.05 0.12 -0.04 1.90 1.91 256bB1 ARG 98 HB3 -0.10 0.12 0.20 -0.04 1.80 1.98 256bB1 ARG 98 HG2 -0.49 -0.03 -0.26 -0.04 1.67 0.85 256bB1 ARG 98 HG3 -0.42 -0.03 -0.00 -0.04 1.67 1.18 256bB1 ARG 98 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 256bB1 ARG 98 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 256bB1 ASN 99 H -0.06 0.65 -0.18 -0.55 8.53 8.39 256bB1 ASN 99 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 256bB1 ASN 99 HB2 -0.02 0.09 0.17 -0.04 2.88 3.08 256bB1 ASN 99 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.73 256bB1 ASN 99 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 256bB1 ASN 99 HD22 -0.00 -0.03 -0.00 -0.04 7.74 7.66 256bB1 ALA 100 H -0.02 0.55 -0.17 -0.55 8.40 8.21 256bB1 ALA 100 HA -0.09 0.03 0.46 -0.75 4.34 3.99 256bB1 ALA 100 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 256bB1 TYR 101 H 0.12 0.65 -0.02 -0.55 8.29 8.48 256bB1 TYR 101 HA -0.01 0.04 0.59 -0.75 4.56 4.43 256bB1 TYR 101 HB2 -0.13 0.15 0.13 -0.04 3.06 3.17 256bB1 TYR 101 HB3 0.01 -0.03 0.02 -0.04 2.98 2.94 256bB1 TYR 101 HD2 0.09 0.11 0.08 -0.04 7.15 7.39 256bB1 TYR 101 HE2 0.07 0.08 0.00 -0.04 6.85 6.95 256bB1 HIS 102 H 0.07 0.65 -0.09 -0.55 8.41 8.49 256bB1 HIS 102 HA 0.11 -0.03 0.51 -0.75 4.63 4.46 256bB1 HIS 102 HB2 0.03 0.13 0.09 -0.04 3.26 3.48 256bB1 HIS 102 HB3 0.04 -0.04 -0.05 -0.04 3.20 3.10 256bB1 HIS 102 HD2 0.13 -0.03 -0.12 -0.04 6.97 6.91 256bB1 HIS 102 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.70 256bB1 GLN 103 H 0.03 0.43 -0.26 -0.55 8.47 8.13 256bB1 GLN 103 HA -0.00 0.01 0.46 -0.75 4.36 4.07 256bB1 GLN 103 HB2 -0.03 -0.02 0.14 -0.04 2.15 2.21 256bB1 GLN 103 HB3 -0.08 0.17 0.21 -0.04 2.02 2.28 256bB1 GLN 103 HG2 -0.07 -0.06 -0.00 -0.04 2.40 2.23 256bB1 GLN 103 HG3 -0.10 0.03 -0.30 -0.04 2.39 1.98 256bB1 GLN 103 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 256bB1 GLN 103 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.54 256bB1 LYS 104 H -0.19 0.22 -0.34 -0.55 8.42 7.55 256bB1 LYS 104 HA -0.27 0.09 0.49 -0.75 4.32 3.88 256bB1 LYS 104 HB2 -1.10 0.06 0.06 -0.04 1.87 0.84 256bB1 LYS 104 HB3 -1.04 -0.07 -0.00 -0.04 1.79 0.64 256bB1 LYS 104 HG2 -0.34 -0.05 0.01 -0.04 1.46 1.04 256bB1 LYS 104 HG3 -0.46 0.27 0.13 -0.04 1.46 1.36 256bB1 LYS 104 HD2 -0.53 -0.01 -0.03 -0.04 1.69 1.08 256bB1 LYS 104 HD3 -0.29 -0.05 -0.02 -0.04 1.68 1.28 256bB1 LYS 104 HE2 -0.54 0.02 -0.06 -0.04 2.99 2.37 256bB1 LYS 104 HE3 -1.19 -0.01 -0.06 -0.04 2.99 1.68 256bB1 TYR 105 H 0.03 0.47 -0.01 -0.55 8.29 8.22 256bB1 TYR 105 HA 0.06 0.21 1.04 -0.75 4.56 5.12 256bB1 TYR 105 HB2 0.30 0.07 0.01 -0.04 3.06 3.40 256bB1 TYR 105 HB3 0.17 -0.13 0.09 -0.04 2.98 3.07 256bB1 TYR 105 HD2 0.24 0.04 -0.03 -0.04 7.15 7.35 256bB1 TYR 105 HE2 0.21 -0.02 -0.11 -0.04 6.85 6.90 256bB1 ARG 106 H 0.12 0.56 0.04 -0.55 8.46 8.62 256bB1 ARG 106 HA 0.06 0.07 0.48 -0.75 4.34 4.20 256bB1 ARG 106 HB2 -0.06 -0.06 0.13 -0.04 1.90 1.86 256bB1 ARG 106 HB3 -0.04 0.13 0.11 -0.04 1.80 1.96 256bB1 ARG 106 HG2 -0.10 -0.02 0.06 -0.04 1.67 1.56 256bB1 ARG 106 HG3 -0.48 -0.03 0.02 -0.04 1.67 1.14 256bB1 ARG 106 HD2 -0.07 0.05 0.02 -0.04 3.22 3.17 256bB1 ARG 106 HD3 -0.09 -0.04 0.01 -0.04 3.22 3.07