============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 24 0.900 35.640 -36.138 49.656 -99.200 -91.000 HIS 29 0.900 37.182 -44.119 60.222 -99.200 -91.000 PHE 36 1.000 33.635 -31.582 74.368 -99.200 -91.000 PHE 46 1.000 21.754 -33.618 63.642 -99.200 -91.000 HIS 74 0.900 16.146 -41.083 68.594 -99.200 -91.000 PHE 81 1.000 16.755 -27.634 60.012 -99.200 -91.000 HIS 91 0.900 23.752 -42.036 52.303 -99.200 -91.000 HIS 107 0.900 6.681 -41.761 70.646 -99.200 -91.000 HIS 114 0.900 9.705 -29.580 63.753 -99.200 -91.000 PHE 120 1.000 11.025 -39.718 55.194 -99.200 -91.000 HIS 128 0.900 -0.225 -50.181 66.468 -99.200 -91.000 HIS 129 0.900 7.996 -47.684 71.552 -99.200 -91.000 HIS 156 0.900 0.468 -43.257 57.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blxB1 VAL 6 HA -0.04 -0.01 0.22 -0.75 4.13 3.55 1blxB1 CYS 7 H -0.02 0.14 0.13 -0.55 8.50 8.20 1blxB1 CYS 7 HA -0.03 0.12 -0.15 -0.75 4.58 3.77 1blxB1 CYS 7 HB2 -0.02 0.06 0.02 -0.04 2.97 2.99 1blxB1 CYS 7 HB3 -0.02 0.03 0.14 -0.04 2.97 3.08 1blxB1 VAL 8 H -0.01 0.13 0.07 -0.55 8.24 7.88 1blxB1 VAL 8 HA -0.01 0.11 0.36 -0.75 4.13 3.84 1blxB1 VAL 8 HB -0.00 0.04 -0.01 -0.04 2.12 2.10 1blxB1 VAL 8 HG13 -0.00 0.02 0.03 -0.04 0.97 0.98 1blxB1 VAL 8 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1blxB1 GLY 9 H -0.01 0.16 -0.31 -0.55 8.43 7.72 1blxB1 GLY 9 HA2 0.00 0.07 0.20 -0.51 4.01 3.77 1blxB1 GLY 9 HA3 -0.01 0.37 -0.19 -0.51 4.01 3.67 1blxB1 ASP 10 H -0.02 0.41 -0.13 -0.55 8.40 8.11 1blxB1 ASP 10 HA 0.02 -0.03 0.40 -0.75 4.63 4.26 1blxB1 ASP 10 HB2 -0.02 0.12 0.06 -0.04 2.71 2.84 1blxB1 ASP 10 HB3 0.00 -0.01 -0.10 -0.04 2.70 2.55 1blxB1 ARG 11 H -0.00 0.52 -0.12 -0.55 8.46 8.30 1blxB1 ARG 11 HA 0.00 0.05 0.66 -0.75 4.34 4.30 1blxB1 ARG 11 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 1blxB1 ARG 11 HB3 -0.00 -0.05 -0.02 -0.04 1.80 1.69 1blxB1 ARG 11 HG2 -0.00 0.06 0.06 -0.04 1.67 1.75 1blxB1 ARG 11 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 1blxB1 ARG 11 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 1blxB1 ARG 11 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 1blxB1 LEU 12 H -0.00 0.64 -0.09 -0.55 8.37 8.37 1blxB1 LEU 12 HA -0.02 0.02 0.27 -0.75 4.35 3.87 1blxB1 LEU 12 HB2 -0.01 0.16 0.09 -0.04 1.64 1.84 1blxB1 LEU 12 HB3 -0.00 0.04 0.05 -0.04 1.64 1.69 1blxB1 LEU 12 HG -0.02 0.03 -0.08 -0.04 1.64 1.53 1blxB1 LEU 12 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1blxB1 LEU 12 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1blxB1 SER 13 H 0.01 0.59 -0.16 -0.55 8.46 8.35 1blxB1 SER 13 HA -0.01 -0.01 0.36 -0.75 4.49 4.08 1blxB1 SER 13 HB2 0.03 -0.02 -0.12 -0.04 3.95 3.80 1blxB1 SER 13 HB3 0.02 0.05 -0.03 -0.04 3.93 3.93 1blxB1 GLY 14 H 0.02 0.47 -0.32 -0.55 8.43 8.05 1blxB1 GLY 14 HA2 0.02 0.03 0.42 -0.51 4.01 3.97 1blxB1 GLY 14 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 1blxB1 ALA 15 H -0.01 0.55 -0.22 -0.55 8.40 8.18 1blxB1 ALA 15 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 1blxB1 ALA 15 HB3 -0.02 0.04 0.04 -0.04 1.41 1.42 1blxB1 ALA 16 H -0.03 0.55 -0.22 -0.55 8.40 8.16 1blxB1 ALA 16 HA -0.07 -0.04 0.46 -0.75 4.34 3.94 1blxB1 ALA 16 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 1blxB1 ALA 17 H -0.03 0.64 -0.25 -0.55 8.40 8.22 1blxB1 ALA 17 HA -0.05 0.01 0.32 -0.75 4.34 3.87 1blxB1 ALA 17 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1blxB1 ARG 18 H -0.02 0.46 -0.23 -0.55 8.46 8.11 1blxB1 ARG 18 HA -0.02 0.15 0.83 -0.75 4.34 4.55 1blxB1 ARG 18 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.92 1blxB1 ARG 18 HB3 -0.01 -0.07 0.11 -0.04 1.80 1.79 1blxB1 ARG 18 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 1blxB1 ARG 18 HG3 -0.00 0.16 0.03 -0.04 1.67 1.82 1blxB1 ARG 18 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1blxB1 ARG 18 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1blxB1 GLY 19 H -0.05 0.37 -0.42 -0.55 8.43 7.78 1blxB1 GLY 19 HA2 -0.07 -0.01 0.34 -0.51 4.01 3.76 1blxB1 GLY 19 HA3 -0.06 0.03 0.40 -0.51 4.01 3.87 1blxB1 ASP 20 H -0.03 0.55 -0.20 -0.55 8.40 8.17 1blxB1 ASP 20 HA -0.02 0.07 0.62 -0.75 4.63 4.55 1blxB1 ASP 20 HB2 -0.02 0.14 0.06 -0.04 2.71 2.85 1blxB1 ASP 20 HB3 -0.02 -0.04 0.22 -0.04 2.70 2.82 1blxB1 VAL 21 H -0.03 0.36 0.20 -0.55 8.24 8.22 1blxB1 VAL 21 HA -0.03 0.07 0.04 -0.75 4.13 3.45 1blxB1 VAL 21 HB -0.02 0.00 -0.00 -0.04 2.12 2.06 1blxB1 VAL 21 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 1blxB1 VAL 21 HG23 -0.04 0.05 0.01 -0.04 0.95 0.93 1blxB1 GLN 22 H -0.01 0.11 -0.11 -0.55 8.47 7.91 1blxB1 GLN 22 HA 0.00 0.12 0.59 -0.75 4.36 4.32 1blxB1 GLN 22 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.20 1blxB1 GLN 22 HB3 -0.00 0.05 -0.02 -0.04 2.02 2.01 1blxB1 GLN 22 HG2 -0.00 0.05 0.02 -0.04 2.40 2.42 1blxB1 GLN 22 HG3 -0.00 0.02 0.04 -0.04 2.39 2.41 1blxB1 GLN 22 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 1blxB1 GLN 22 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1blxB1 GLU 23 H -0.01 0.14 -0.27 -0.55 8.60 7.92 1blxB1 GLU 23 HA -0.01 0.07 0.38 -0.75 4.29 3.98 1blxB1 GLU 23 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.09 1blxB1 GLU 23 HB3 -0.01 0.08 0.11 -0.04 1.99 2.13 1blxB1 GLU 23 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1blxB1 GLU 23 HG3 -0.01 0.00 -0.13 -0.04 2.34 2.16 1blxB1 VAL 24 H -0.02 0.52 -0.09 -0.55 8.24 8.11 1blxB1 VAL 24 HA -0.04 0.03 0.39 -0.75 4.13 3.76 1blxB1 VAL 24 HB -0.03 0.05 0.02 -0.04 2.12 2.11 1blxB1 VAL 24 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 1blxB1 VAL 24 HG23 -0.04 0.05 -0.13 -0.04 0.95 0.78 1blxB1 ARG 25 H 0.00 0.61 -0.19 -0.55 8.46 8.33 1blxB1 ARG 25 HA 0.03 0.05 0.55 -0.75 4.34 4.22 1blxB1 ARG 25 HB2 0.04 0.08 0.19 -0.04 1.90 2.17 1blxB1 ARG 25 HB3 0.13 -0.03 0.03 -0.04 1.80 1.89 1blxB1 ARG 25 HG2 0.08 -0.05 0.03 -0.04 1.67 1.69 1blxB1 ARG 25 HG3 0.03 0.26 0.08 -0.04 1.67 1.99 1blxB1 ARG 25 HD2 0.06 0.00 -0.00 -0.04 3.22 3.23 1blxB1 ARG 25 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 1blxB1 ARG 26 H 0.01 0.58 -0.14 -0.55 8.46 8.36 1blxB1 ARG 26 HA 0.03 0.01 0.33 -0.75 4.34 3.95 1blxB1 ARG 26 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 1blxB1 ARG 26 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1blxB1 ARG 26 HG2 0.00 0.53 0.11 -0.04 1.67 2.27 1blxB1 ARG 26 HG3 0.00 -0.07 -0.05 -0.04 1.67 1.51 1blxB1 ARG 26 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1blxB1 ARG 26 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 1blxB1 LEU 27 H -0.02 0.72 -0.02 -0.55 8.37 8.50 1blxB1 LEU 27 HA -0.02 0.01 0.46 -0.75 4.35 4.04 1blxB1 LEU 27 HB2 -0.03 0.08 0.05 -0.04 1.64 1.70 1blxB1 LEU 27 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.47 1blxB1 LEU 27 HG -0.01 0.05 0.03 -0.04 1.64 1.67 1blxB1 LEU 27 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1blxB1 LEU 27 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1blxB1 LEU 28 H -0.10 0.54 -0.22 -0.55 8.37 8.05 1blxB1 LEU 28 HA -0.13 0.08 0.53 -0.75 4.35 4.08 1blxB1 LEU 28 HB2 -0.44 -0.00 0.08 -0.04 1.64 1.24 1blxB1 LEU 28 HB3 -0.38 0.04 -0.01 -0.04 1.64 1.25 1blxB1 LEU 28 HG -0.11 -0.02 -0.02 -0.04 1.64 1.45 1blxB1 LEU 28 HD13 -0.15 -0.00 -0.21 -0.04 0.93 0.53 1blxB1 LEU 28 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.66 1blxB1 HIS 29 H -0.06 0.76 0.11 -0.55 8.41 8.67 1blxB1 HIS 29 HA -0.02 0.21 0.77 -0.75 4.63 4.83 1blxB1 HIS 29 HB2 -0.01 0.04 0.08 -0.04 3.26 3.33 1blxB1 HIS 29 HB3 -0.01 -0.02 0.00 -0.04 3.20 3.12 1blxB1 HIS 29 HD2 -0.02 -0.05 0.07 -0.04 6.97 6.93 1blxB1 HIS 29 HE1 -0.02 0.03 -0.06 -0.04 7.75 7.66 1blxB1 ARG 30 H 0.05 0.39 0.16 -0.55 8.46 8.50 1blxB1 ARG 30 HA 0.04 0.14 0.73 -0.75 4.34 4.49 1blxB1 ARG 30 HB2 0.02 0.10 0.14 -0.04 1.90 2.12 1blxB1 ARG 30 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 1blxB1 ARG 30 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 1blxB1 ARG 30 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1blxB1 ARG 30 HD2 0.04 0.06 -0.19 -0.04 3.22 3.10 1blxB1 ARG 30 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 1blxB1 GLU 31 H -0.00 0.27 -0.08 -0.55 8.60 8.24 1blxB1 GLU 31 HA 0.00 0.18 0.78 -0.75 4.29 4.50 1blxB1 GLU 31 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 1blxB1 GLU 31 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.02 1blxB1 GLU 31 HG2 -0.00 0.01 -0.15 -0.04 2.34 2.16 1blxB1 GLU 31 HG3 -0.00 -0.08 -0.05 -0.04 2.34 2.17 1blxB1 LEU 32 H -0.01 -0.04 -0.61 -0.55 8.37 7.16 1blxB1 LEU 32 HA -0.04 0.31 0.33 -0.75 4.35 4.20 1blxB1 LEU 32 HB2 -0.00 -0.03 -0.86 -0.04 1.64 0.70 1blxB1 LEU 32 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 1blxB1 LEU 32 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 1blxB1 LEU 32 HD13 0.02 0.05 -0.02 -0.04 0.93 0.94 1blxB1 LEU 32 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1blxB1 VAL 33 H -0.04 0.35 0.04 -0.55 8.24 8.04 1blxB1 VAL 33 HA 0.01 0.02 0.30 -0.75 4.13 3.70 1blxB1 VAL 33 HB -0.03 -0.00 -0.17 -0.04 2.12 1.88 1blxB1 VAL 33 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.75 1blxB1 VAL 33 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.84 1blxB1 HIS 34 H 0.10 0.02 0.14 -0.55 8.41 8.13 1blxB1 HIS 34 HA -0.02 0.24 0.29 -0.75 4.63 4.39 1blxB1 HIS 34 HB2 -0.01 0.05 0.13 -0.04 3.26 3.39 1blxB1 HIS 34 HB3 -0.01 -0.16 0.08 -0.04 3.20 3.06 1blxB1 HIS 34 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 1blxB1 HIS 34 HE1 -0.00 0.06 -0.02 -0.04 7.75 7.74 1blxB1 PRO 35 HA 0.01 0.05 0.30 -0.51 4.44 4.29 1blxB1 PRO 35 HB2 -0.02 -0.06 0.01 -0.04 2.28 2.17 1blxB1 PRO 35 HB3 -0.06 0.06 0.06 -0.04 2.02 2.04 1blxB1 PRO 35 HG2 -0.07 -0.01 -0.33 -0.04 2.03 1.59 1blxB1 PRO 35 HG3 -0.11 0.18 -0.28 -0.04 2.03 1.77 1blxB1 PRO 35 HD2 -0.60 0.05 0.14 -0.04 3.68 3.23 1blxB1 PRO 35 HD3 -0.22 0.34 0.23 -0.04 3.65 3.96 1blxB1 ASP 36 H 0.64 0.16 -0.33 -0.55 8.40 8.33 1blxB1 ASP 36 HA 0.06 0.09 0.83 -0.75 4.63 4.85 1blxB1 ASP 36 HB2 0.11 0.05 0.03 -0.04 2.71 2.86 1blxB1 ASP 36 HB3 -0.00 0.00 0.15 -0.04 2.70 2.81 1blxB1 ALA 37 H 0.08 0.42 -0.35 -0.55 8.40 8.01 1blxB1 ALA 37 HA -0.06 0.02 0.42 -0.75 4.34 3.97 1blxB1 ALA 37 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1blxB1 LEU 38 H -0.03 0.08 0.15 -0.55 8.37 8.02 1blxB1 LEU 38 HA 0.00 0.14 0.07 -0.75 4.35 3.81 1blxB1 LEU 38 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.63 1blxB1 LEU 38 HB3 -0.02 0.12 -0.07 -0.04 1.64 1.63 1blxB1 LEU 38 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1blxB1 LEU 38 HD13 -0.00 0.02 -0.28 -0.04 0.93 0.63 1blxB1 LEU 38 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1blxB1 ASN 39 H 0.02 0.62 0.23 -0.55 8.53 8.86 1blxB1 ASN 39 HA -0.03 0.18 0.78 -0.75 4.76 4.94 1blxB1 ASN 39 HB2 0.03 -0.06 -0.03 -0.04 2.88 2.78 1blxB1 ASN 39 HB3 0.04 0.16 -0.13 -0.04 2.79 2.82 1blxB1 ASN 39 HD21 0.22 0.03 -0.13 -0.04 7.03 7.12 1blxB1 ASN 39 HD22 0.13 0.03 -0.11 -0.04 7.74 7.75 1blxB1 ARG 40 H -0.17 0.14 0.11 -0.55 8.46 7.99 1blxB1 ARG 40 HA -0.16 0.19 0.25 -0.75 4.34 3.87 1blxB1 ARG 40 HB2 -0.30 0.03 0.14 -0.04 1.90 1.73 1blxB1 ARG 40 HB3 -0.22 0.09 0.12 -0.04 1.80 1.74 1blxB1 ARG 40 HG2 -0.61 -0.08 0.05 -0.04 1.67 0.99 1blxB1 ARG 40 HG3 -1.39 0.02 -0.16 -0.04 1.67 0.10 1blxB1 ARG 40 HD2 -0.28 0.02 -0.01 -0.04 3.22 2.91 1blxB1 ARG 40 HD3 -0.21 0.00 0.00 -0.04 3.22 2.98 1blxB1 PHE 41 H -0.13 -0.01 -0.37 -0.55 8.34 7.28 1blxB1 PHE 41 HA 0.00 0.22 0.69 -0.75 4.62 4.77 1blxB1 PHE 41 HB2 0.01 -0.05 -0.08 -0.04 3.15 2.99 1blxB1 PHE 41 HB3 0.01 0.04 0.08 -0.04 3.06 3.14 1blxB1 PHE 41 HD2 0.00 0.01 -0.04 -0.04 7.28 7.22 1blxB1 PHE 41 HE2 0.00 0.02 -0.05 -0.04 7.38 7.32 1blxB1 PHE 41 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 1blxB1 GLY 42 H 0.01 0.55 -0.38 -0.55 8.43 8.06 1blxB1 GLY 42 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1blxB1 GLY 42 HA3 0.04 0.09 0.45 -0.51 4.01 4.09 1blxB1 LYS 43 H 0.08 0.01 -0.09 -0.55 8.42 7.87 1blxB1 LYS 43 HA 0.05 0.25 0.89 -0.75 4.32 4.76 1blxB1 LYS 43 HB2 0.09 -0.06 -0.19 -0.04 1.87 1.66 1blxB1 LYS 43 HB3 0.06 0.03 -0.06 -0.04 1.79 1.78 1blxB1 LYS 43 HG2 0.13 -0.01 -0.38 -0.04 1.46 1.15 1blxB1 LYS 43 HG3 0.08 0.01 -0.16 -0.04 1.46 1.35 1blxB1 LYS 43 HD2 0.06 -0.02 -0.11 -0.04 1.69 1.58 1blxB1 LYS 43 HD3 0.06 0.14 -0.31 -0.04 1.68 1.53 1blxB1 LYS 43 HE2 0.07 0.11 -0.07 -0.04 2.99 3.06 1blxB1 LYS 43 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.89 1blxB1 THR 44 H 0.04 0.13 0.09 -0.55 8.28 7.99 1blxB1 THR 44 HA 0.02 0.40 0.72 -0.75 4.39 4.77 1blxB1 THR 44 HB 0.02 0.07 0.12 -0.04 4.32 4.49 1blxB1 THR 44 HG23 0.02 0.06 -0.07 -0.04 1.22 1.20 1blxB1 ALA 45 H 0.01 0.35 0.13 -0.55 8.40 8.34 1blxB1 ALA 45 HA -0.00 0.04 0.22 -0.75 4.34 3.84 1blxB1 ALA 45 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 1blxB1 LEU 46 H -0.01 0.15 -0.15 -0.55 8.37 7.82 1blxB1 LEU 46 HA -0.10 0.06 0.28 -0.75 4.35 3.84 1blxB1 LEU 46 HB2 -0.02 0.01 -0.00 -0.04 1.64 1.59 1blxB1 LEU 46 HB3 0.02 0.04 -0.08 -0.04 1.64 1.58 1blxB1 LEU 46 HG 0.00 -0.03 -0.04 -0.04 1.64 1.54 1blxB1 LEU 46 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.75 1blxB1 LEU 46 HD23 0.03 0.03 -0.15 -0.04 0.89 0.76 1blxB1 GLN 47 H 0.04 0.11 -0.38 -0.55 8.47 7.70 1blxB1 GLN 47 HA 0.19 0.07 0.42 -0.75 4.36 4.28 1blxB1 GLN 47 HB2 0.07 0.14 -0.03 -0.04 2.15 2.29 1blxB1 GLN 47 HB3 0.09 -0.01 -0.09 -0.04 2.02 1.97 1blxB1 GLN 47 HG2 0.09 0.08 -0.12 -0.04 2.40 2.41 1blxB1 GLN 47 HG3 0.06 -0.10 -0.04 -0.04 2.39 2.26 1blxB1 GLN 47 HE21 0.04 0.07 -0.24 -0.04 6.97 6.80 1blxB1 GLN 47 HE22 0.06 0.03 -0.29 -0.04 7.69 7.45 1blxB1 VAL 48 H 0.01 0.29 -0.37 -0.55 8.24 7.63 1blxB1 VAL 48 HA 0.14 0.20 0.77 -0.75 4.13 4.48 1blxB1 VAL 48 HB 0.04 -0.02 0.02 -0.04 2.12 2.11 1blxB1 VAL 48 HG13 0.06 -0.00 -0.24 -0.04 0.97 0.75 1blxB1 VAL 48 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.76 1blxB1 MET 49 H -0.18 0.18 -0.23 -0.55 8.47 7.70 1blxB1 MET 49 HA -0.13 -0.09 -0.27 -0.75 4.52 3.28 1blxB1 MET 49 HB2 -0.27 -0.02 -0.06 -0.04 2.15 1.77 1blxB1 MET 49 HB3 -0.21 0.06 -0.05 -0.04 2.03 1.79 1blxB1 MET 49 HG2 -0.68 0.25 -0.07 -0.04 2.63 2.09 1blxB1 MET 49 HG3 -1.16 -0.08 -0.43 -0.04 2.56 0.84 1blxB1 MET 49 HE3 -0.29 -0.02 -0.19 -0.04 2.10 1.55 1blxB1 MET 50 H -0.13 0.54 0.12 -0.55 8.47 8.45 1blxB1 MET 50 HA -0.04 0.11 0.71 -0.75 4.52 4.54 1blxB1 MET 50 HB2 -0.08 0.19 0.08 -0.04 2.15 2.31 1blxB1 MET 50 HB3 -0.13 -0.11 0.20 -0.04 2.03 1.96 1blxB1 MET 50 HG2 -0.16 -0.27 -0.18 -0.04 2.63 1.98 1blxB1 MET 50 HG3 -0.06 0.09 0.02 -0.04 2.56 2.57 1blxB1 MET 50 HE3 -0.04 0.04 -0.15 -0.04 2.10 1.91 1blxB1 PHE 51 H 0.16 0.26 0.10 -0.55 8.34 8.30 1blxB1 PHE 51 HA -0.07 0.07 -0.01 -0.75 4.62 3.86 1blxB1 PHE 51 HB2 0.06 0.03 0.05 -0.04 3.15 3.25 1blxB1 PHE 51 HB3 0.10 -0.07 -0.03 -0.04 3.06 3.03 1blxB1 PHE 51 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.19 1blxB1 PHE 51 HE2 0.02 0.05 -0.11 -0.04 7.38 7.31 1blxB1 PHE 51 HZ 0.03 0.03 -0.00 -0.04 7.32 7.34 1blxB1 GLY 52 H -0.36 0.10 -0.40 -0.55 8.43 7.22 1blxB1 GLY 52 HA2 -1.12 0.10 0.69 -0.51 4.01 3.16 1blxB1 GLY 52 HA3 -1.55 0.03 0.31 -0.51 4.01 2.29 1blxB1 SER 53 H -0.24 0.57 -0.43 -0.55 8.46 7.81 1blxB1 SER 53 HA -0.14 0.19 0.89 -0.75 4.49 4.67 1blxB1 SER 53 HB2 -0.14 0.06 -0.00 -0.04 3.95 3.83 1blxB1 SER 53 HB3 -0.15 0.17 0.21 -0.04 3.93 4.12 1blxB1 PRO 54 HA -0.07 0.08 0.50 -0.51 4.44 4.44 1blxB1 PRO 54 HB2 -0.03 0.07 -0.14 -0.04 2.28 2.14 1blxB1 PRO 54 HB3 -0.03 0.03 -0.18 -0.04 2.02 1.79 1blxB1 PRO 54 HG2 -0.04 0.05 0.02 -0.04 2.03 2.01 1blxB1 PRO 54 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.94 1blxB1 PRO 54 HD2 -0.09 0.15 0.24 -0.04 3.68 3.94 1blxB1 PRO 54 HD3 -0.11 0.20 -0.20 -0.04 3.65 3.50 1blxB1 ALA 55 H -0.06 0.10 -0.30 -0.55 8.40 7.60 1blxB1 ALA 55 HA -0.04 0.11 0.40 -0.75 4.34 4.06 1blxB1 ALA 55 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1blxB1 VAL 56 H -0.08 0.15 -0.17 -0.55 8.24 7.58 1blxB1 VAL 56 HA -0.07 0.03 0.42 -0.75 4.13 3.75 1blxB1 VAL 56 HB -0.13 0.20 0.12 -0.04 2.12 2.26 1blxB1 VAL 56 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.69 1blxB1 VAL 56 HG23 -0.08 -0.02 -0.04 -0.04 0.95 0.77 1blxB1 ALA 57 H -0.12 0.37 -0.12 -0.55 8.40 7.97 1blxB1 ALA 57 HA -0.12 0.01 0.39 -0.75 4.34 3.87 1blxB1 ALA 57 HB3 -0.09 0.03 -0.00 -0.04 1.41 1.31 1blxB1 LEU 58 H -0.08 0.64 -0.20 -0.55 8.37 8.18 1blxB1 LEU 58 HA -0.18 0.03 0.42 -0.75 4.35 3.87 1blxB1 LEU 58 HB2 -0.05 0.18 0.14 -0.04 1.64 1.88 1blxB1 LEU 58 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 1blxB1 LEU 58 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 1blxB1 LEU 58 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1blxB1 LEU 58 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1blxB1 GLU 59 H -0.06 0.43 -0.17 -0.55 8.60 8.26 1blxB1 GLU 59 HA 0.02 0.02 0.18 -0.75 4.29 3.76 1blxB1 GLU 59 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 1blxB1 GLU 59 HB3 -0.03 -0.02 -0.11 -0.04 1.99 1.79 1blxB1 GLU 59 HG2 -0.00 0.16 0.06 -0.04 2.34 2.51 1blxB1 GLU 59 HG3 0.01 -0.08 -0.04 -0.04 2.34 2.18 1blxB1 LEU 60 H -0.08 0.45 -0.20 -0.55 8.37 8.00 1blxB1 LEU 60 HA -0.08 0.02 0.42 -0.75 4.35 3.96 1blxB1 LEU 60 HB2 -0.09 0.21 0.15 -0.04 1.64 1.88 1blxB1 LEU 60 HB3 -0.07 -0.01 -0.11 -0.04 1.64 1.41 1blxB1 LEU 60 HG -0.05 -0.09 -0.07 -0.04 1.64 1.39 1blxB1 LEU 60 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 1blxB1 LEU 60 HD23 -0.09 -0.02 -0.22 -0.04 0.89 0.53 1blxB1 LEU 61 H -0.14 0.67 -0.08 -0.55 8.37 8.28 1blxB1 LEU 61 HA -0.07 0.03 0.56 -0.75 4.35 4.11 1blxB1 LEU 61 HB2 -0.49 0.03 0.10 -0.04 1.64 1.24 1blxB1 LEU 61 HB3 -0.50 0.03 0.01 -0.04 1.64 1.14 1blxB1 LEU 61 HG -0.12 -0.06 -0.01 -0.04 1.64 1.41 1blxB1 LEU 61 HD13 -0.16 -0.01 -0.20 -0.04 0.93 0.52 1blxB1 LEU 61 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 1blxB1 LYS 62 H -0.11 0.68 -0.03 -0.55 8.42 8.41 1blxB1 LYS 62 HA 0.07 0.04 0.41 -0.75 4.32 4.08 1blxB1 LYS 62 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 1blxB1 LYS 62 HB3 0.06 -0.04 0.04 -0.04 1.79 1.80 1blxB1 LYS 62 HG2 0.10 -0.03 0.04 -0.04 1.46 1.53 1blxB1 LYS 62 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1blxB1 LYS 62 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.60 1blxB1 LYS 62 HD3 0.02 0.03 -0.13 -0.04 1.68 1.56 1blxB1 LYS 62 HE2 0.05 0.03 -0.02 -0.04 2.99 3.00 1blxB1 LYS 62 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1blxB1 GLN 63 H -0.04 0.29 -0.50 -0.55 8.47 7.67 1blxB1 GLN 63 HA -0.02 0.10 0.53 -0.75 4.36 4.21 1blxB1 GLN 63 HB2 -0.11 0.07 0.09 -0.04 2.15 2.16 1blxB1 GLN 63 HB3 -0.10 -0.03 0.09 -0.04 2.02 1.93 1blxB1 GLN 63 HG2 -0.17 0.01 0.05 -0.04 2.40 2.24 1blxB1 GLN 63 HG3 -0.10 -0.01 0.17 -0.04 2.39 2.41 1blxB1 GLN 63 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.90 1blxB1 GLN 63 HE22 -0.12 0.14 0.02 -0.04 7.69 7.69 1blxB1 GLY 64 H -0.02 0.40 -0.28 -0.55 8.43 7.99 1blxB1 GLY 64 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 1blxB1 GLY 64 HA3 -0.05 0.10 0.87 -0.51 4.01 4.42 1blxB1 ALA 65 H -0.03 0.42 0.16 -0.55 8.40 8.40 1blxB1 ALA 65 HA 0.03 -0.08 0.22 -0.75 4.34 3.76 1blxB1 ALA 65 HB3 -0.01 -0.02 -0.22 -0.04 1.41 1.12 1blxB1 SER 66 H 0.05 0.02 0.10 -0.55 8.46 8.08 1blxB1 SER 66 HA 0.04 0.23 0.38 -0.75 4.49 4.39 1blxB1 SER 66 HB2 0.04 -0.08 0.18 -0.04 3.95 4.05 1blxB1 SER 66 HB3 0.04 -0.03 0.05 -0.04 3.93 3.95 1blxB1 PRO 67 HA 0.05 0.04 0.49 -0.51 4.44 4.51 1blxB1 PRO 67 HB2 0.06 -0.07 -0.16 -0.04 2.28 2.07 1blxB1 PRO 67 HB3 0.06 0.08 0.01 -0.04 2.02 2.13 1blxB1 PRO 67 HG2 0.05 -0.06 0.00 -0.04 2.03 1.99 1blxB1 PRO 67 HG3 0.07 0.38 0.05 -0.04 2.03 2.49 1blxB1 PRO 67 HD2 0.05 0.02 0.27 -0.04 3.68 3.97 1blxB1 PRO 67 HD3 0.05 0.45 0.28 -0.04 3.65 4.39 1blxB1 ASN 68 H 0.04 0.14 -0.15 -0.55 8.53 8.02 1blxB1 ASN 68 HA 0.05 0.16 0.77 -0.75 4.76 4.98 1blxB1 ASN 68 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 1blxB1 ASN 68 HB3 0.03 0.00 0.18 -0.04 2.79 2.96 1blxB1 ASN 68 HD21 0.03 0.44 0.14 -0.04 7.03 7.60 1blxB1 ASN 68 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 1blxB1 VAL 69 H 0.05 0.17 -0.40 -0.55 8.24 7.51 1blxB1 VAL 69 HA 0.04 0.02 0.35 -0.75 4.13 3.79 1blxB1 VAL 69 HB 0.05 0.03 -0.21 -0.04 2.12 1.94 1blxB1 VAL 69 HG13 0.04 -0.02 0.04 -0.04 0.97 0.98 1blxB1 VAL 69 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 1blxB1 GLN 70 H 0.04 0.21 0.24 -0.55 8.47 8.41 1blxB1 GLN 70 HA 0.05 0.26 0.74 -0.75 4.36 4.67 1blxB1 GLN 70 HB2 0.03 -0.10 -0.13 -0.04 2.15 1.90 1blxB1 GLN 70 HB3 0.05 0.06 -0.22 -0.04 2.02 1.87 1blxB1 GLN 70 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 1blxB1 GLN 70 HG3 0.02 0.03 -0.01 -0.04 2.39 2.40 1blxB1 GLN 70 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 1blxB1 GLN 70 HE22 0.04 0.03 -0.04 -0.04 7.69 7.68 1blxB1 ASP 71 H 0.02 0.39 0.11 -0.55 8.40 8.37 1blxB1 ASP 71 HA 0.02 0.26 0.84 -0.75 4.63 5.00 1blxB1 ASP 71 HB2 0.02 -0.06 0.21 -0.04 2.71 2.84 1blxB1 ASP 71 HB3 0.03 0.08 0.08 -0.04 2.70 2.85 1blxB1 ALA 72 H 0.01 0.14 0.12 -0.55 8.40 8.13 1blxB1 ALA 72 HA 0.01 0.14 0.43 -0.75 4.34 4.16 1blxB1 ALA 72 HB3 0.00 -0.02 0.17 -0.04 1.41 1.52 1blxB1 SER 73 H -0.01 0.06 0.01 -0.55 8.46 7.98 1blxB1 SER 73 HA -0.02 0.13 0.35 -0.75 4.49 4.20 1blxB1 SER 73 HB2 -0.06 -0.12 -0.18 -0.04 3.95 3.55 1blxB1 SER 73 HB3 -0.04 0.03 0.12 -0.04 3.93 4.00 1blxB1 GLY 74 H -0.02 0.22 -0.62 -0.55 8.43 7.47 1blxB1 GLY 74 HA2 -0.00 0.11 0.17 -0.51 4.01 3.78 1blxB1 GLY 74 HA3 -0.03 0.26 0.53 -0.51 4.01 4.25 1blxB1 THR 75 H -0.06 -0.07 -0.20 -0.55 8.28 7.40 1blxB1 THR 75 HA -0.28 0.06 0.48 -0.75 4.39 3.89 1blxB1 THR 75 HB -0.04 -0.04 0.08 -0.04 4.32 4.29 1blxB1 THR 75 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.08 1blxB1 SER 76 H 0.43 0.08 0.23 -0.55 8.46 8.65 1blxB1 SER 76 HA 0.11 0.38 0.91 -0.75 4.49 5.13 1blxB1 SER 76 HB2 0.21 -0.18 0.08 -0.04 3.95 4.01 1blxB1 SER 76 HB3 0.10 0.04 0.13 -0.04 3.93 4.16 1blxB1 PRO 77 HA 0.21 0.08 0.45 -0.51 4.44 4.67 1blxB1 PRO 77 HB2 0.15 0.05 0.05 -0.04 2.28 2.49 1blxB1 PRO 77 HB3 0.32 0.07 0.01 -0.04 2.02 2.38 1blxB1 PRO 77 HG2 0.11 0.07 -0.05 -0.04 2.03 2.12 1blxB1 PRO 77 HG3 0.20 0.02 -0.12 -0.04 2.03 2.08 1blxB1 PRO 77 HD2 0.10 0.26 0.21 -0.04 3.68 4.21 1blxB1 PRO 77 HD3 0.11 0.25 0.16 -0.04 3.65 4.12 1blxB1 VAL 78 H 0.06 0.23 -0.18 -0.55 8.24 7.79 1blxB1 VAL 78 HA 0.04 0.06 0.43 -0.75 4.13 3.91 1blxB1 VAL 78 HB -0.05 0.00 -0.04 -0.04 2.12 1.99 1blxB1 VAL 78 HG13 0.04 0.02 -0.13 -0.04 0.97 0.87 1blxB1 VAL 78 HG23 -0.17 0.07 -0.05 -0.04 0.95 0.76 1blxB1 HIS 79 H 0.00 0.19 -0.24 -0.55 8.41 7.82 1blxB1 HIS 79 HA -0.01 0.02 0.45 -0.75 4.63 4.34 1blxB1 HIS 79 HB2 -0.04 0.12 0.09 -0.04 3.26 3.39 1blxB1 HIS 79 HB3 -0.03 -0.02 -0.12 -0.04 3.20 2.98 1blxB1 HIS 79 HD2 0.01 -0.04 -0.34 -0.04 6.97 6.55 1blxB1 HIS 79 HE1 -0.00 0.10 -0.45 -0.04 7.75 7.36 1blxB1 ASP 80 H -0.09 0.41 -0.05 -0.55 8.40 8.13 1blxB1 ASP 80 HA -0.20 0.02 0.72 -0.75 4.63 4.42 1blxB1 ASP 80 HB2 -1.13 0.11 0.08 -0.04 2.71 1.73 1blxB1 ASP 80 HB3 -1.03 -0.02 -0.01 -0.04 2.70 1.61 1blxB1 ALA 81 H -0.19 0.62 -0.13 -0.55 8.40 8.15 1blxB1 ALA 81 HA 0.05 0.01 0.38 -0.75 4.34 4.03 1blxB1 ALA 81 HB3 0.14 0.03 -0.02 -0.04 1.41 1.51 1blxB1 ALA 82 H -0.02 0.49 -0.20 -0.55 8.40 8.12 1blxB1 ALA 82 HA 0.02 0.00 0.58 -0.75 4.34 4.19 1blxB1 ALA 82 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1blxB1 ARG 83 H 0.01 0.63 -0.07 -0.55 8.46 8.48 1blxB1 ARG 83 HA 0.09 0.06 0.26 -0.75 4.34 4.00 1blxB1 ARG 83 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 1blxB1 ARG 83 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 1blxB1 ARG 83 HG2 0.03 0.03 -0.13 -0.04 1.67 1.56 1blxB1 ARG 83 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 1blxB1 ARG 83 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1blxB1 ARG 83 HD3 0.00 -0.06 -0.04 -0.04 3.22 3.08 1blxB1 THR 84 H -0.02 0.49 -0.26 -0.55 8.28 7.94 1blxB1 THR 84 HA 0.02 0.05 0.49 -0.75 4.39 4.20 1blxB1 THR 84 HB -0.01 0.45 0.18 -0.04 4.32 4.89 1blxB1 THR 84 HG23 0.30 -0.02 -0.02 -0.04 1.22 1.43 1blxB1 GLY 85 H -0.15 0.33 -0.45 -0.55 8.43 7.61 1blxB1 GLY 85 HA2 -0.50 0.03 0.21 -0.51 4.01 3.24 1blxB1 GLY 85 HA3 -1.35 0.09 0.35 -0.51 4.01 2.58 1blxB1 PHE 86 H -0.02 0.27 -0.14 -0.55 8.34 7.89 1blxB1 PHE 86 HA -0.07 0.06 0.65 -0.75 4.62 4.50 1blxB1 PHE 86 HB2 0.03 0.06 0.05 -0.04 3.15 3.25 1blxB1 PHE 86 HB3 -0.00 -0.12 0.07 -0.04 3.06 2.97 1blxB1 PHE 86 HD2 0.01 -0.05 -0.11 -0.04 7.28 7.09 1blxB1 PHE 86 HE2 0.00 0.01 -0.03 -0.04 7.38 7.33 1blxB1 PHE 86 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 1blxB1 LEU 87 H -0.03 0.29 0.19 -0.55 8.37 8.28 1blxB1 LEU 87 HA -0.10 0.07 0.20 -0.75 4.35 3.77 1blxB1 LEU 87 HB2 -0.08 0.06 0.03 -0.04 1.64 1.61 1blxB1 LEU 87 HB3 -0.07 -0.00 0.04 -0.04 1.64 1.56 1blxB1 LEU 87 HG -0.08 -0.00 -0.23 -0.04 1.64 1.29 1blxB1 LEU 87 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.73 1blxB1 LEU 87 HD23 -0.47 -0.00 -0.03 -0.04 0.89 0.35 1blxB1 ASP 88 H 0.03 0.07 -0.13 -0.55 8.40 7.82 1blxB1 ASP 88 HA -0.05 0.11 0.40 -0.75 4.63 4.33 1blxB1 ASP 88 HB2 -0.01 0.03 0.05 -0.04 2.71 2.74 1blxB1 ASP 88 HB3 0.00 0.04 0.09 -0.04 2.70 2.78 1blxB1 THR 89 H 0.07 0.11 -0.27 -0.55 8.28 7.64 1blxB1 THR 89 HA -0.00 0.02 0.34 -0.75 4.39 4.00 1blxB1 THR 89 HB 0.14 0.08 0.04 -0.04 4.32 4.55 1blxB1 THR 89 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.06 1blxB1 LEU 90 H 0.05 0.58 -0.09 -0.55 8.37 8.37 1blxB1 LEU 90 HA 0.06 -0.02 0.56 -0.75 4.35 4.20 1blxB1 LEU 90 HB2 0.02 0.03 -0.06 -0.04 1.64 1.59 1blxB1 LEU 90 HB3 -0.11 0.06 0.04 -0.04 1.64 1.60 1blxB1 LEU 90 HG 0.07 0.02 -0.28 -0.04 1.64 1.41 1blxB1 LEU 90 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.93 1blxB1 LEU 90 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1blxB1 LYS 91 H -0.17 0.70 -0.17 -0.55 8.42 8.23 1blxB1 LYS 91 HA -0.08 0.02 0.46 -0.75 4.32 3.97 1blxB1 LYS 91 HB2 -0.11 0.10 0.14 -0.04 1.87 1.95 1blxB1 LYS 91 HB3 -0.08 -0.03 0.03 -0.04 1.79 1.68 1blxB1 LYS 91 HG2 -0.99 -0.07 -0.01 -0.04 1.46 0.36 1blxB1 LYS 91 HG3 -0.42 0.17 0.03 -0.04 1.46 1.19 1blxB1 LYS 91 HD2 -0.12 0.00 -0.00 -0.04 1.69 1.53 1blxB1 LYS 91 HD3 -0.69 0.01 -0.02 -0.04 1.68 0.94 1blxB1 LYS 91 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.84 1blxB1 LYS 91 HE3 -0.22 -0.05 -0.08 -0.04 2.99 2.59 1blxB1 VAL 92 H -0.00 0.37 -0.16 -0.55 8.24 7.89 1blxB1 VAL 92 HA 0.11 0.03 0.33 -0.75 4.13 3.85 1blxB1 VAL 92 HB 0.00 0.12 0.15 -0.04 2.12 2.35 1blxB1 VAL 92 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 1blxB1 VAL 92 HG23 0.00 0.03 0.02 -0.04 0.95 0.97 1blxB1 LEU 93 H 0.05 0.49 -0.19 -0.55 8.37 8.18 1blxB1 LEU 93 HA 0.07 0.03 0.30 -0.75 4.35 4.00 1blxB1 LEU 93 HB2 0.08 0.12 0.14 -0.04 1.64 1.95 1blxB1 LEU 93 HB3 0.08 -0.08 -0.04 -0.04 1.64 1.57 1blxB1 LEU 93 HG 0.07 0.06 -0.04 -0.04 1.64 1.68 1blxB1 LEU 93 HD13 0.18 -0.04 -0.22 -0.04 0.93 0.81 1blxB1 LEU 93 HD23 0.06 0.00 -0.05 -0.04 0.89 0.87 1blxB1 VAL 94 H 0.10 0.58 -0.14 -0.55 8.24 8.23 1blxB1 VAL 94 HA 0.09 -0.02 0.36 -0.75 4.13 3.81 1blxB1 VAL 94 HB 0.10 0.09 0.09 -0.04 2.12 2.35 1blxB1 VAL 94 HG13 0.21 0.03 -0.03 -0.04 0.97 1.13 1blxB1 VAL 94 HG23 0.16 -0.00 -0.05 -0.04 0.95 1.02 1blxB1 GLU 95 H 0.11 0.65 -0.13 -0.55 8.60 8.68 1blxB1 GLU 95 HA 0.02 -0.00 0.41 -0.75 4.29 3.96 1blxB1 GLU 95 HB2 0.13 0.08 0.13 -0.04 2.09 2.39 1blxB1 GLU 95 HB3 -0.05 -0.06 0.06 -0.04 1.99 1.89 1blxB1 GLU 95 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1blxB1 GLU 95 HG3 0.08 0.18 0.09 -0.04 2.34 2.65 1blxB1 HIS 96 H 0.23 0.40 -0.37 -0.55 8.41 8.12 1blxB1 HIS 96 HA 0.02 0.16 0.86 -0.75 4.63 4.91 1blxB1 HIS 96 HB2 0.02 0.03 0.08 -0.04 3.26 3.35 1blxB1 HIS 96 HB3 0.02 -0.02 0.17 -0.04 3.20 3.32 1blxB1 HIS 96 HD2 0.01 0.07 -0.07 -0.04 6.97 6.93 1blxB1 HIS 96 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.59 1blxB1 GLY 97 H 0.06 0.47 -0.32 -0.55 8.43 8.09 1blxB1 GLY 97 HA2 0.03 0.01 0.23 -0.51 4.01 3.77 1blxB1 GLY 97 HA3 0.04 0.08 0.47 -0.51 4.01 4.09 1blxB1 ALA 98 H 0.07 0.42 0.00 -0.55 8.40 8.35 1blxB1 ALA 98 HA 0.04 0.04 0.48 -0.75 4.34 4.15 1blxB1 ALA 98 HB3 0.06 -0.03 -0.16 -0.04 1.41 1.24 1blxB1 ASP 99 H 0.02 0.13 0.12 -0.55 8.40 8.13 1blxB1 ASP 99 HA 0.00 0.15 0.53 -0.75 4.63 4.57 1blxB1 ASP 99 HB2 0.01 0.12 0.12 -0.04 2.71 2.92 1blxB1 ASP 99 HB3 0.00 -0.03 0.19 -0.04 2.70 2.82 1blxB1 VAL 100 H -0.02 0.28 0.17 -0.55 8.24 8.13 1blxB1 VAL 100 HA -0.05 0.07 0.43 -0.75 4.13 3.83 1blxB1 VAL 100 HB -0.04 -0.07 0.12 -0.04 2.12 2.09 1blxB1 VAL 100 HG13 0.02 0.04 -0.03 -0.04 0.97 0.96 1blxB1 VAL 100 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.78 1blxB1 ASN 101 H -0.03 0.06 -0.33 -0.55 8.53 7.68 1blxB1 ASN 101 HA -0.05 0.17 0.90 -0.75 4.76 5.02 1blxB1 ASN 101 HB2 -0.03 0.01 0.08 -0.04 2.88 2.90 1blxB1 ASN 101 HB3 -0.05 0.01 0.18 -0.04 2.79 2.89 1blxB1 ASN 101 HD21 -0.04 0.48 0.17 -0.04 7.03 7.60 1blxB1 ASN 101 HD22 -0.03 -0.04 0.03 -0.04 7.74 7.66 1blxB1 ALA 102 H -0.06 0.23 -0.27 -0.55 8.40 7.75 1blxB1 ALA 102 HA 0.02 0.05 0.49 -0.75 4.34 4.14 1blxB1 ALA 102 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1blxB1 LEU 103 H 0.06 0.16 0.18 -0.55 8.37 8.22 1blxB1 LEU 103 HA 0.13 0.24 0.62 -0.75 4.35 4.59 1blxB1 LEU 103 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 1blxB1 LEU 103 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.55 1blxB1 LEU 103 HG -0.09 0.10 -0.14 -0.04 1.64 1.47 1blxB1 LEU 103 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 1blxB1 LEU 103 HD23 -0.33 0.02 -0.34 -0.04 0.89 0.20 1blxB1 ASP 104 H -0.03 0.38 0.13 -0.55 8.40 8.33 1blxB1 ASP 104 HA -0.19 0.26 0.68 -0.75 4.63 4.63 1blxB1 ASP 104 HB2 -0.25 -0.12 0.05 -0.04 2.71 2.36 1blxB1 ASP 104 HB3 -0.80 0.04 -0.05 -0.04 2.70 1.85 1blxB1 SER 105 H -0.10 0.02 0.15 -0.55 8.46 7.99 1blxB1 SER 105 HA -0.03 0.23 0.46 -0.75 4.49 4.39 1blxB1 SER 105 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 1blxB1 SER 105 HB3 -0.04 0.10 0.27 -0.04 3.93 4.22 1blxB1 THR 106 H -0.06 0.02 -0.07 -0.55 8.28 7.62 1blxB1 THR 106 HA -0.03 0.22 0.54 -0.75 4.39 4.36 1blxB1 THR 106 HB -0.05 -0.02 0.14 -0.04 4.32 4.36 1blxB1 THR 106 HG23 -0.04 0.02 0.01 -0.04 1.22 1.17 1blxB1 GLY 107 H -0.02 0.35 -0.89 -0.55 8.43 7.32 1blxB1 GLY 107 HA2 0.05 0.17 0.20 -0.51 4.01 3.91 1blxB1 GLY 107 HA3 0.06 0.07 0.27 -0.51 4.01 3.89 1blxB1 SER 108 H -0.04 -0.09 -0.35 -0.55 8.46 7.43 1blxB1 SER 108 HA -0.27 0.15 0.72 -0.75 4.49 4.34 1blxB1 SER 108 HB2 0.00 -0.10 -0.04 -0.04 3.95 3.76 1blxB1 SER 108 HB3 0.05 0.08 -0.08 -0.04 3.93 3.94 1blxB1 LEU 109 H 0.44 0.10 0.13 -0.55 8.37 8.49 1blxB1 LEU 109 HA 0.11 0.47 0.59 -0.75 4.35 4.77 1blxB1 LEU 109 HB2 0.26 -0.24 0.04 -0.04 1.64 1.67 1blxB1 LEU 109 HB3 0.05 0.05 0.10 -0.04 1.64 1.80 1blxB1 LEU 109 HG 0.15 0.03 -0.01 -0.04 1.64 1.78 1blxB1 LEU 109 HD13 0.07 -0.00 0.05 -0.04 0.93 1.01 1blxB1 LEU 109 HD23 -0.09 0.06 -0.04 -0.04 0.89 0.78 1blxB1 PRO 110 HA 0.04 0.03 0.42 -0.51 4.44 4.42 1blxB1 PRO 110 HB2 -0.04 0.06 0.03 -0.04 2.28 2.28 1blxB1 PRO 110 HB3 -0.09 0.09 -0.04 -0.04 2.02 1.95 1blxB1 PRO 110 HG2 -0.19 0.10 0.04 -0.04 2.03 1.94 1blxB1 PRO 110 HG3 -0.61 -0.09 -0.13 -0.04 2.03 1.17 1blxB1 PRO 110 HD2 -0.09 0.34 0.25 -0.04 3.68 4.14 1blxB1 PRO 110 HD3 -0.25 0.47 0.16 -0.04 3.65 3.99 1blxB1 ILE 111 H 0.01 0.22 -0.21 -0.55 8.25 7.72 1blxB1 ILE 111 HA 0.01 0.07 0.29 -0.75 4.18 3.80 1blxB1 ILE 111 HB -0.04 0.07 0.01 -0.04 1.89 1.89 1blxB1 ILE 111 HG12 -0.08 -0.04 -0.11 -0.04 1.49 1.22 1blxB1 ILE 111 HG13 -0.03 -0.03 0.03 -0.04 1.21 1.14 1blxB1 ILE 111 HG23 -0.11 0.01 -0.11 -0.04 0.93 0.68 1blxB1 ILE 111 HD13 -0.09 0.02 -0.14 -0.04 0.88 0.63 1blxB1 HIS 112 H 0.16 0.19 -0.30 -0.55 8.41 7.92 1blxB1 HIS 112 HA 0.02 0.05 0.34 -0.75 4.63 4.29 1blxB1 HIS 112 HB2 0.06 0.12 0.07 -0.04 3.26 3.47 1blxB1 HIS 112 HB3 0.03 0.01 -0.04 -0.04 3.20 3.16 1blxB1 HIS 112 HD2 0.02 -0.02 -0.09 -0.04 6.97 6.84 1blxB1 HIS 112 HE1 0.24 0.25 -0.03 -0.04 7.75 8.17 1blxB1 LEU 113 H 0.14 0.36 -0.29 -0.55 8.37 8.04 1blxB1 LEU 113 HA 0.06 0.04 0.38 -0.75 4.35 4.07 1blxB1 LEU 113 HB2 0.11 0.15 0.12 -0.04 1.64 1.98 1blxB1 LEU 113 HB3 0.07 0.00 -0.10 -0.04 1.64 1.57 1blxB1 LEU 113 HG 0.05 0.02 -0.02 -0.04 1.64 1.65 1blxB1 LEU 113 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1blxB1 LEU 113 HD23 0.16 0.02 -0.09 -0.04 0.89 0.94 1blxB1 ALA 114 H 0.06 0.38 -0.25 -0.55 8.40 8.04 1blxB1 ALA 114 HA 0.11 0.20 0.24 -0.75 4.34 4.13 1blxB1 ALA 114 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 1blxB1 ILE 115 H 0.01 0.42 -0.36 -0.55 8.25 7.77 1blxB1 ILE 115 HA -0.03 -0.03 0.33 -0.75 4.18 3.71 1blxB1 ILE 115 HB -0.01 0.09 0.14 -0.04 1.89 2.07 1blxB1 ILE 115 HG12 -0.03 -0.07 -0.05 -0.04 1.49 1.30 1blxB1 ILE 115 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.19 1blxB1 ILE 115 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 1blxB1 ILE 115 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.64 1blxB1 ARG 116 H 0.01 0.51 -0.11 -0.55 8.46 8.32 1blxB1 ARG 116 HA -0.02 0.01 0.27 -0.75 4.34 3.84 1blxB1 ARG 116 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 1blxB1 ARG 116 HB3 -0.00 0.08 0.14 -0.04 1.80 1.98 1blxB1 ARG 116 HG2 -0.03 0.04 -0.17 -0.04 1.67 1.47 1blxB1 ARG 116 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.65 1blxB1 ARG 116 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 1blxB1 ARG 116 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1blxB1 GLU 117 H -0.12 0.31 -0.39 -0.55 8.60 7.86 1blxB1 GLU 117 HA -0.16 0.11 0.69 -0.75 4.29 4.18 1blxB1 GLU 117 HB2 -0.53 0.02 0.06 -0.04 2.09 1.59 1blxB1 GLU 117 HB3 -0.52 -0.04 0.09 -0.04 1.99 1.48 1blxB1 GLU 117 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.24 1blxB1 GLU 117 HG3 -0.00 0.11 0.09 -0.04 2.34 2.50 1blxB1 GLY 118 H -0.17 0.36 -0.13 -0.55 8.43 7.94 1blxB1 GLY 118 HA2 -0.08 -0.02 0.27 -0.51 4.01 3.66 1blxB1 GLY 118 HA3 -0.14 0.15 0.44 -0.51 4.01 3.95 1blxB1 HIS 119 H -0.14 0.57 0.04 -0.55 8.41 8.34 1blxB1 HIS 119 HA -0.04 0.12 0.38 -0.75 4.63 4.34 1blxB1 HIS 119 HB2 -0.03 -0.00 0.21 -0.04 3.26 3.40 1blxB1 HIS 119 HB3 -0.05 -0.16 0.07 -0.04 3.20 3.02 1blxB1 HIS 119 HD2 -0.05 0.21 -0.03 -0.04 6.97 7.05 1blxB1 HIS 119 HE1 -0.10 -0.02 -0.07 -0.04 7.75 7.52 1blxB1 SER 120 H 0.06 0.25 0.27 -0.55 8.46 8.50 1blxB1 SER 120 HA 0.03 0.05 -0.04 -0.75 4.49 3.78 1blxB1 SER 120 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 1blxB1 SER 120 HB3 0.02 0.17 0.09 -0.04 3.93 4.16 1blxB1 SER 121 H 0.03 0.12 -0.01 -0.55 8.46 8.05 1blxB1 SER 121 HA 0.04 0.11 0.31 -0.75 4.49 4.19 1blxB1 SER 121 HB2 0.02 0.04 0.06 -0.04 3.95 4.02 1blxB1 SER 121 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1blxB1 VAL 122 H 0.04 0.12 -0.31 -0.55 8.24 7.55 1blxB1 VAL 122 HA 0.08 0.05 0.49 -0.75 4.13 3.99 1blxB1 VAL 122 HB 0.08 0.19 0.04 -0.04 2.12 2.39 1blxB1 VAL 122 HG13 0.07 0.00 -0.19 -0.04 0.97 0.81 1blxB1 VAL 122 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.73 1blxB1 VAL 123 H 0.06 0.50 -0.13 -0.55 8.24 8.12 1blxB1 VAL 123 HA 0.02 0.02 0.61 -0.75 4.13 4.03 1blxB1 VAL 123 HB -0.00 -0.04 0.05 -0.04 2.12 2.09 1blxB1 VAL 123 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1blxB1 VAL 123 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 1blxB1 SER 124 H 0.06 0.47 -0.17 -0.55 8.46 8.27 1blxB1 SER 124 HA 0.03 0.05 0.12 -0.75 4.49 3.93 1blxB1 SER 124 HB2 0.08 0.04 0.00 -0.04 3.95 4.03 1blxB1 SER 124 HB3 0.08 0.01 0.02 -0.04 3.93 3.99 1blxB1 PHE 125 H 0.19 0.37 -0.18 -0.55 8.34 8.16 1blxB1 PHE 125 HA -0.01 0.05 0.50 -0.75 4.62 4.40 1blxB1 PHE 125 HB2 -0.00 -0.02 0.10 -0.04 3.15 3.18 1blxB1 PHE 125 HB3 -0.01 0.06 0.13 -0.04 3.06 3.20 1blxB1 PHE 125 HD2 -0.00 -0.00 -0.11 -0.04 7.28 7.13 1blxB1 PHE 125 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 1blxB1 PHE 125 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1blxB1 LEU 126 H 0.06 0.45 -0.23 -0.55 8.37 8.10 1blxB1 LEU 126 HA -0.26 0.08 0.47 -0.75 4.35 3.88 1blxB1 LEU 126 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 1blxB1 LEU 126 HB3 -0.05 -0.11 0.02 -0.04 1.64 1.46 1blxB1 LEU 126 HG 0.21 0.10 -0.05 -0.04 1.64 1.87 1blxB1 LEU 126 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 1blxB1 LEU 126 HD23 0.07 0.00 -0.07 -0.04 0.89 0.85 1blxB1 ALA 127 H -0.15 0.36 -0.26 -0.55 8.40 7.79 1blxB1 ALA 127 HA -0.20 -0.11 0.10 -0.75 4.34 3.38 1blxB1 ALA 127 HB3 -0.36 0.04 0.07 -0.04 1.41 1.12 1blxB1 PRO 128 HA -0.22 0.10 0.20 -0.51 4.44 4.01 1blxB1 PRO 128 HB2 -0.08 -0.00 0.04 -0.04 2.28 2.20 1blxB1 PRO 128 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 1blxB1 PRO 128 HG2 -0.20 0.06 -0.03 -0.04 2.03 1.82 1blxB1 PRO 128 HG3 -0.07 -0.01 0.04 -0.04 2.03 1.95 1blxB1 PRO 128 HD2 -0.29 0.17 -0.52 -0.04 3.68 2.99 1blxB1 PRO 128 HD3 -0.48 0.11 0.11 -0.04 3.65 3.34 1blxB1 GLU 129 H -0.20 0.46 -0.30 -0.55 8.60 8.01 1blxB1 GLU 129 HA -0.09 0.20 1.04 -0.75 4.29 4.69 1blxB1 GLU 129 HB2 -0.13 -0.07 -0.12 -0.04 2.09 1.72 1blxB1 GLU 129 HB3 -0.10 -0.06 0.10 -0.04 1.99 1.89 1blxB1 GLU 129 HG2 -0.28 0.05 -0.09 -0.04 2.34 1.98 1blxB1 GLU 129 HG3 -0.32 -0.04 -0.02 -0.04 2.34 1.92 1blxB1 SER 130 H -0.13 0.40 0.03 -0.55 8.46 8.21 1blxB1 SER 130 HA -0.06 0.10 0.85 -0.75 4.49 4.63 1blxB1 SER 130 HB2 -0.09 0.01 -0.12 -0.04 3.95 3.71 1blxB1 SER 130 HB3 -0.05 -0.12 0.01 -0.04 3.93 3.73 1blxB1 ASP 131 H -0.02 0.13 0.12 -0.55 8.40 8.08 1blxB1 ASP 131 HA 0.03 0.16 0.63 -0.75 4.63 4.71 1blxB1 ASP 131 HB2 0.03 0.09 0.12 -0.04 2.71 2.91 1blxB1 ASP 131 HB3 0.04 0.01 0.25 -0.04 2.70 2.95 1blxB1 LEU 132 H -0.04 0.39 0.18 -0.55 8.37 8.36 1blxB1 LEU 132 HA -0.11 0.04 0.33 -0.75 4.35 3.85 1blxB1 LEU 132 HB2 -0.22 0.08 0.09 -0.04 1.64 1.54 1blxB1 LEU 132 HB3 -0.21 -0.09 0.11 -0.04 1.64 1.41 1blxB1 LEU 132 HG -0.09 0.29 0.03 -0.04 1.64 1.82 1blxB1 LEU 132 HD13 -0.05 0.03 -0.03 -0.04 0.93 0.83 1blxB1 LEU 132 HD23 -0.11 -0.06 -0.09 -0.04 0.89 0.59 1blxB1 HIS 133 H 0.04 0.06 -0.34 -0.55 8.41 7.62 1blxB1 HIS 133 HA 0.02 0.14 0.77 -0.75 4.63 4.80 1blxB1 HIS 133 HB2 0.04 -0.01 0.02 -0.04 3.26 3.27 1blxB1 HIS 133 HB3 0.02 0.01 0.07 -0.04 3.20 3.27 1blxB1 HIS 133 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1blxB1 HIS 133 HE1 0.01 0.08 0.01 -0.04 7.75 7.81 1blxB1 HIS 134 H 0.16 0.35 -0.18 -0.55 8.41 8.19 1blxB1 HIS 134 HA 0.08 0.03 0.36 -0.75 4.63 4.34 1blxB1 HIS 134 HB2 0.07 -0.06 0.10 -0.04 3.26 3.33 1blxB1 HIS 134 HB3 0.11 0.06 0.16 -0.04 3.20 3.48 1blxB1 HIS 134 HD2 0.21 -0.20 -0.26 -0.04 6.97 6.67 1blxB1 HIS 134 HE1 0.02 -0.05 0.00 -0.04 7.75 7.68 1blxB1 ARG 135 H -0.49 0.13 0.17 -0.55 8.46 7.72 1blxB1 ARG 135 HA -0.05 0.26 0.47 -0.75 4.34 4.27 1blxB1 ARG 135 HB2 -0.16 -0.02 0.08 -0.04 1.90 1.75 1blxB1 ARG 135 HB3 -0.09 -0.03 -0.21 -0.04 1.80 1.42 1blxB1 ARG 135 HG2 -0.02 -0.08 -0.47 -0.04 1.67 1.06 1blxB1 ARG 135 HG3 -0.04 0.11 -0.16 -0.04 1.67 1.55 1blxB1 ARG 135 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.08 1blxB1 ARG 135 HD3 -0.02 0.09 -0.08 -0.04 3.22 3.16 1blxB1 ASP 136 H -0.08 0.46 0.23 -0.55 8.40 8.47 1blxB1 ASP 136 HA -0.13 0.39 0.59 -0.75 4.63 4.73 1blxB1 ASP 136 HB2 -0.19 0.04 0.09 -0.04 2.71 2.60 1blxB1 ASP 136 HB3 -0.70 -0.00 0.05 -0.04 2.70 2.01 1blxB1 ALA 137 H -0.07 0.56 0.21 -0.55 8.40 8.55 1blxB1 ALA 137 HA -0.04 0.12 0.14 -0.75 4.34 3.81 1blxB1 ALA 137 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 1blxB1 SER 138 H -0.05 0.01 -0.32 -0.55 8.46 7.56 1blxB1 SER 138 HA -0.02 0.22 0.82 -0.75 4.49 4.76 1blxB1 SER 138 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 1blxB1 SER 138 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 1blxB1 GLY 139 H -0.04 0.63 -0.21 -0.55 8.43 8.26 1blxB1 GLY 139 HA2 -0.04 0.07 0.18 -0.51 4.01 3.72 1blxB1 GLY 139 HA3 -0.02 0.09 0.40 -0.51 4.01 3.98 1blxB1 LEU 140 H -0.01 0.02 -0.09 -0.55 8.37 7.75 1blxB1 LEU 140 HA 0.02 0.16 0.64 -0.75 4.35 4.43 1blxB1 LEU 140 HB2 0.03 -0.09 -0.11 -0.04 1.64 1.43 1blxB1 LEU 140 HB3 0.09 0.04 -0.10 -0.04 1.64 1.63 1blxB1 LEU 140 HG 0.03 -0.06 -0.37 -0.04 1.64 1.21 1blxB1 LEU 140 HD13 0.01 0.03 -0.18 -0.04 0.93 0.75 1blxB1 LEU 140 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 1blxB1 THR 141 H 0.03 0.09 0.14 -0.55 8.28 7.99 1blxB1 THR 141 HA 0.08 0.56 0.59 -0.75 4.39 4.87 1blxB1 THR 141 HB -0.05 0.27 0.09 -0.04 4.32 4.59 1blxB1 THR 141 HG23 0.02 0.05 -0.12 -0.04 1.22 1.13 1blxB1 PRO 142 HA -0.26 0.03 0.46 -0.51 4.44 4.16 1blxB1 PRO 142 HB2 -0.15 0.04 0.05 -0.04 2.28 2.18 1blxB1 PRO 142 HB3 -0.22 0.01 -0.05 -0.04 2.02 1.73 1blxB1 PRO 142 HG2 -0.20 0.08 0.00 -0.04 2.03 1.87 1blxB1 PRO 142 HG3 -0.70 -0.07 0.01 -0.04 2.03 1.23 1blxB1 PRO 142 HD2 -0.11 0.31 0.16 -0.04 3.68 4.00 1blxB1 PRO 142 HD3 -0.08 0.50 0.22 -0.04 3.65 4.24 1blxB1 LEU 143 H -0.08 0.26 -0.12 -0.55 8.37 7.88 1blxB1 LEU 143 HA -0.04 0.06 0.42 -0.75 4.35 4.04 1blxB1 LEU 143 HB2 -0.05 0.07 0.09 -0.04 1.64 1.70 1blxB1 LEU 143 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.55 1blxB1 LEU 143 HG -0.02 0.02 -0.05 -0.04 1.64 1.55 1blxB1 LEU 143 HD13 -0.01 0.02 -0.07 -0.04 0.93 0.83 1blxB1 LEU 143 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 1blxB1 GLU 144 H -0.02 0.11 -0.25 -0.55 8.60 7.89 1blxB1 GLU 144 HA -0.00 0.06 0.36 -0.75 4.29 3.96 1blxB1 GLU 144 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 1blxB1 GLU 144 HB3 0.01 0.07 -0.05 -0.04 1.99 1.98 1blxB1 GLU 144 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1blxB1 GLU 144 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 1blxB1 LEU 145 H 0.01 0.55 -0.23 -0.55 8.37 8.16 1blxB1 LEU 145 HA 0.02 0.06 0.59 -0.75 4.35 4.26 1blxB1 LEU 145 HB2 0.08 0.10 0.03 -0.04 1.64 1.81 1blxB1 LEU 145 HB3 0.01 0.07 0.01 -0.04 1.64 1.69 1blxB1 LEU 145 HG 0.09 -0.04 -0.03 -0.04 1.64 1.62 1blxB1 LEU 145 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.94 1blxB1 LEU 145 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1blxB1 ALA 146 H -0.02 0.53 -0.16 -0.55 8.40 8.21 1blxB1 ALA 146 HA -0.01 0.04 0.32 -0.75 4.34 3.93 1blxB1 ALA 146 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1blxB1 ARG 147 H -0.01 0.40 -0.38 -0.55 8.46 7.92 1blxB1 ARG 147 HA -0.01 -0.03 0.24 -0.75 4.34 3.79 1blxB1 ARG 147 HB2 -0.00 -0.03 0.03 -0.04 1.90 1.86 1blxB1 ARG 147 HB3 -0.00 0.07 0.14 -0.04 1.80 1.97 1blxB1 ARG 147 HG2 -0.00 0.05 -0.19 -0.04 1.67 1.49 1blxB1 ARG 147 HG3 -0.00 -0.05 0.00 -0.04 1.67 1.58 1blxB1 ARG 147 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1blxB1 ARG 147 HD3 -0.00 0.00 -0.04 -0.04 3.22 3.14 1blxB1 GLN 148 H -0.00 0.55 -0.11 -0.55 8.47 8.36 1blxB1 GLN 148 HA -0.00 0.00 0.42 -0.75 4.36 4.03 1blxB1 GLN 148 HB2 0.00 0.03 0.17 -0.04 2.15 2.31 1blxB1 GLN 148 HB3 0.00 0.11 0.18 -0.04 2.02 2.27 1blxB1 GLN 148 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1blxB1 GLN 148 HG3 -0.00 -0.02 0.12 -0.04 2.39 2.44 1blxB1 GLN 148 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1blxB1 GLN 148 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1blxB1 ARG 149 H -0.01 0.29 -0.52 -0.55 8.46 7.67 1blxB1 ARG 149 HA -0.01 0.09 0.56 -0.75 4.34 4.23 1blxB1 ARG 149 HB2 -0.01 -0.03 -0.07 -0.04 1.90 1.75 1blxB1 ARG 149 HB3 -0.02 -0.02 0.04 -0.04 1.80 1.76 1blxB1 ARG 149 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.50 1blxB1 ARG 149 HG3 -0.01 0.10 -0.12 -0.04 1.67 1.61 1blxB1 ARG 149 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1blxB1 ARG 149 HD3 -0.02 -0.09 -0.14 -0.04 3.22 2.93 1blxB1 GLY 150 H -0.01 0.43 -0.24 -0.55 8.43 8.07 1blxB1 GLY 150 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1blxB1 GLY 150 HA3 -0.01 0.05 0.18 -0.51 4.01 3.72 1blxB1 ALA 151 H -0.01 0.52 -0.14 -0.55 8.40 8.22 1blxB1 ALA 151 HA -0.01 0.11 0.63 -0.75 4.34 4.31 1blxB1 ALA 151 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.45 1blxB1 GLN 152 H -0.01 0.44 0.13 -0.55 8.47 8.49 1blxB1 GLN 152 HA -0.00 0.05 0.26 -0.75 4.36 3.92 1blxB1 GLN 152 HB2 -0.00 0.10 0.08 -0.04 2.15 2.29 1blxB1 GLN 152 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 1blxB1 GLN 152 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.37 1blxB1 GLN 152 HG3 -0.00 -0.03 -0.22 -0.04 2.39 2.10 1blxB1 GLN 152 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 1blxB1 GLN 152 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1blxB1 ASN 153 H -0.00 0.14 -0.07 -0.55 8.53 8.05 1blxB1 ASN 153 HA 0.00 0.09 0.50 -0.75 4.76 4.60 1blxB1 ASN 153 HB2 0.01 0.03 0.05 -0.04 2.88 2.92 1blxB1 ASN 153 HB3 0.00 0.03 0.11 -0.04 2.79 2.89 1blxB1 ASN 153 HD21 0.00 0.07 -0.01 -0.04 7.03 7.05 1blxB1 ASN 153 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 1blxB1 LEU 154 H -0.00 0.12 -0.28 -0.55 8.37 7.65 1blxB1 LEU 154 HA 0.01 0.04 0.42 -0.75 4.35 4.06 1blxB1 LEU 154 HB2 -0.01 0.13 0.06 -0.04 1.64 1.79 1blxB1 LEU 154 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.54 1blxB1 LEU 154 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 1blxB1 LEU 154 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 1blxB1 LEU 154 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.67 1blxB1 MET 155 H -0.01 0.56 -0.09 -0.55 8.47 8.39 1blxB1 MET 155 HA -0.01 -0.03 0.50 -0.75 4.52 4.24 1blxB1 MET 155 HB2 -0.00 0.13 0.12 -0.04 2.15 2.36 1blxB1 MET 155 HB3 -0.00 -0.03 -0.04 -0.04 2.03 1.92 1blxB1 MET 155 HG2 -0.01 -0.02 -0.06 -0.04 2.63 2.50 1blxB1 MET 155 HG3 -0.01 0.23 -0.15 -0.04 2.56 2.60 1blxB1 MET 155 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 1blxB1 ASP 156 H 0.00 0.54 -0.17 -0.55 8.40 8.22 1blxB1 ASP 156 HA -0.00 -0.01 0.30 -0.75 4.63 4.17 1blxB1 ASP 156 HB2 0.00 0.11 0.12 -0.04 2.71 2.90 1blxB1 ASP 156 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.65 1blxB1 ILE 157 H 0.02 0.38 -0.20 -0.55 8.25 7.90 1blxB1 ILE 157 HA 0.05 0.04 0.46 -0.75 4.18 3.97 1blxB1 ILE 157 HB 0.03 0.09 0.09 -0.04 1.89 2.06 1blxB1 ILE 157 HG12 0.04 -0.02 -0.00 -0.04 1.49 1.46 1blxB1 ILE 157 HG13 0.02 0.11 0.06 -0.04 1.21 1.36 1blxB1 ILE 157 HG23 0.08 -0.02 -0.27 -0.04 0.93 0.68 1blxB1 ILE 157 HD13 0.03 -0.04 -0.09 -0.04 0.88 0.73 1blxB1 LEU 158 H 0.02 0.50 -0.12 -0.55 8.37 8.23 1blxB1 LEU 158 HA 0.07 0.05 0.45 -0.75 4.35 4.16 1blxB1 LEU 158 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 1blxB1 LEU 158 HB3 -0.03 -0.08 -0.01 -0.04 1.64 1.48 1blxB1 LEU 158 HG -0.01 0.07 -0.03 -0.04 1.64 1.62 1blxB1 LEU 158 HD13 -0.04 -0.05 -0.30 -0.04 0.93 0.49 1blxB1 LEU 158 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 1blxB1 GLN 159 H 0.01 0.65 -0.08 -0.55 8.47 8.51 1blxB1 GLN 159 HA 0.00 -0.01 0.17 -0.75 4.36 3.76 1blxB1 GLN 159 HB2 -0.00 0.20 0.09 -0.04 2.15 2.40 1blxB1 GLN 159 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 1blxB1 GLN 159 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 1blxB1 GLN 159 HG3 -0.00 -0.04 -0.02 -0.04 2.39 2.29 1blxB1 GLN 159 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.82 1blxB1 GLN 159 HE22 -0.00 0.03 -0.10 -0.04 7.69 7.58 1blxB1 GLY 160 H -0.01 0.44 -0.15 -0.55 8.43 8.17 1blxB1 GLY 160 HA2 -0.07 -0.00 0.42 -0.51 4.01 3.85 1blxB1 GLY 160 HA3 -0.11 0.07 0.30 -0.51 4.01 3.75 1blxB1 HIS 161 H 0.06 0.46 -0.43 -0.55 8.41 7.96 1blxB1 HIS 161 HA -0.01 0.12 0.70 -0.75 4.63 4.68 1blxB1 HIS 161 HB2 -0.04 0.14 0.07 -0.04 3.26 3.39 1blxB1 HIS 161 HB3 -0.03 -0.04 0.04 -0.04 3.20 3.13 1blxB1 HIS 161 HD2 -0.02 0.01 0.00 -0.04 6.97 6.92 1blxB1 HIS 161 HE1 -0.02 -0.04 0.00 -0.04 7.75 7.65 1blxB1 MET 162 H 0.02 0.57 -0.30 -0.55 8.47 8.20 1blxB1 MET 162 HA 0.06 0.15 0.89 -0.75 4.52 4.86 1blxB1 MET 162 HB2 0.01 0.05 0.01 -0.04 2.15 2.18 1blxB1 MET 162 HB3 0.03 -0.09 0.07 -0.04 2.03 2.00 1blxB1 MET 162 HG2 -0.11 -0.04 -0.06 -0.04 2.63 2.37 1blxB1 MET 162 HG3 -0.01 0.15 -0.26 -0.04 2.56 2.40 1blxB1 MET 162 HE3 -0.17 -0.01 -0.04 -0.04 2.10 1.83 1blxB1 MET 163 H -0.00 0.31 -0.26 -0.55 8.47 7.97 1blxB1 MET 163 HA 0.02 0.09 0.68 -0.75 4.52 4.56 1blxB1 MET 163 HB2 -0.00 -0.06 0.05 -0.04 2.15 2.10 1blxB1 MET 163 HB3 0.00 -0.03 -0.07 -0.04 2.03 1.88 1blxB1 MET 163 HG2 -0.02 0.24 0.03 -0.04 2.63 2.83 1blxB1 MET 163 HG3 -0.02 0.06 0.11 -0.04 2.56 2.67 1blxB1 MET 163 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 1blxB1 ILE 164 H 0.02 0.19 -0.36 -0.55 8.25 7.56 1blxB1 ILE 164 HA 0.00 0.08 0.13 -0.75 4.18 3.64 1blxB1 ILE 164 HB 0.01 -0.01 0.12 -0.04 1.89 1.98 1blxB1 ILE 164 HG12 0.04 0.03 -0.08 -0.04 1.49 1.44 1blxB1 ILE 164 HG13 0.04 -0.03 -0.01 -0.04 1.21 1.17 1blxB1 ILE 164 HG23 0.01 0.01 0.00 -0.04 0.93 0.91 1blxB1 ILE 164 HD13 0.05 -0.03 -0.23 -0.04 0.88 0.63 1blxB1 PRO 165 HA 0.00 -0.00 0.05 -0.51 4.44 3.98 1blxB1 PRO 165 HB2 0.00 0.15 -0.30 -0.04 2.28 2.09 1blxB1 PRO 165 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 1blxB1 PRO 165 HG2 0.01 0.02 -0.06 -0.04 2.03 1.96 1blxB1 PRO 165 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1blxB1 PRO 165 HD2 0.01 -0.03 -0.19 -0.04 3.68 3.44 1blxB1 PRO 165 HD3 0.01 0.06 0.06 -0.04 3.65 3.75