============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 4 0.840 26.400 70.740 37.582 -99.200 -91.000 PHE 14 1.000 25.306 55.510 47.690 -99.200 -91.000 PHE 37 1.000 27.438 58.356 30.671 -99.200 -91.000 HIS 40 0.900 34.574 59.833 36.396 -99.200 -91.000 PHE 67 1.000 29.531 42.018 44.402 -99.200 -91.000 TYR 73 0.840 37.945 41.427 43.696 -99.200 -91.000 HIS 75 0.900 41.932 46.540 36.974 -99.200 -91.000 HIS 81 0.900 37.226 47.714 45.690 -99.200 -91.000 HIS 83 0.900 37.160 48.940 37.255 -99.200 -91.000 TRP 106 1.040 10.227 59.595 52.286 -99.200 -91.000 TRP6 106 1.020 10.634 61.138 54.033 -99.200 -91.000 TYR 110 0.840 22.164 59.870 47.692 -99.200 -91.000 PHE 111 1.000 30.385 60.683 40.971 -99.200 -91.000 PHE 114 1.000 30.111 52.206 44.420 -99.200 -91.000 PHE 123 1.000 30.158 63.813 30.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbfB1 VAL 4 HA -0.02 -0.02 0.37 -0.75 4.13 3.71 1xbfB1 VAL 4 HB -0.07 -0.05 0.02 -0.04 2.12 1.97 1xbfB1 VAL 4 HG13 -0.14 -0.02 0.02 -0.04 0.97 0.78 1xbfB1 VAL 4 HG23 -0.10 -0.00 -0.30 -0.04 0.95 0.51 1xbfB1 ILE 5 H 0.01 0.55 0.33 -0.55 8.25 8.59 1xbfB1 ILE 5 HA -0.10 0.15 0.92 -0.75 4.18 4.40 1xbfB1 ILE 5 HB -0.09 0.03 0.07 -0.04 1.89 1.86 1xbfB1 ILE 5 HG12 -0.47 -0.03 -0.07 -0.04 1.49 0.88 1xbfB1 ILE 5 HG13 -0.60 -0.04 -0.45 -0.04 1.21 0.07 1xbfB1 ILE 5 HG23 0.06 -0.02 0.15 -0.04 0.93 1.07 1xbfB1 ILE 5 HD13 -0.34 -0.04 0.06 -0.04 0.88 0.52 1xbfB1 GLU 6 H -0.13 0.21 0.21 -0.55 8.60 8.34 1xbfB1 GLU 6 HA 0.21 0.32 1.12 -0.75 4.29 5.19 1xbfB1 GLU 6 HB2 0.02 -0.03 0.10 -0.04 2.09 2.13 1xbfB1 GLU 6 HB3 0.22 -0.00 -0.01 -0.04 1.99 2.15 1xbfB1 GLU 6 HG2 -0.04 0.02 -0.20 -0.04 2.34 2.09 1xbfB1 GLU 6 HG3 -0.08 0.06 -0.14 -0.04 2.34 2.14 1xbfB1 TYR 7 H 0.26 0.63 0.34 -0.55 8.29 8.97 1xbfB1 TYR 7 HA 0.03 0.17 0.99 -0.75 4.56 4.99 1xbfB1 TYR 7 HB2 0.02 -0.02 0.06 -0.04 3.06 3.08 1xbfB1 TYR 7 HB3 -0.01 0.04 -0.07 -0.04 2.98 2.90 1xbfB1 TYR 7 HD2 0.03 0.03 -0.09 -0.04 7.15 7.09 1xbfB1 TYR 7 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 1xbfB1 SER 8 H 0.10 0.15 0.16 -0.55 8.46 8.33 1xbfB1 SER 8 HA 0.04 0.25 0.90 -0.75 4.49 4.94 1xbfB1 SER 8 HB2 0.03 -0.05 0.13 -0.04 3.95 4.02 1xbfB1 SER 8 HB3 0.02 0.03 -0.01 -0.04 3.93 3.93 1xbfB1 LEU 9 H -0.08 0.88 0.24 -0.55 8.37 8.87 1xbfB1 LEU 9 HA -0.10 0.15 0.85 -0.75 4.35 4.51 1xbfB1 LEU 9 HB2 -0.44 -0.05 -0.13 -0.04 1.64 0.98 1xbfB1 LEU 9 HB3 -0.31 -0.02 -0.14 -0.04 1.64 1.12 1xbfB1 LEU 9 HG -0.21 0.04 -0.44 -0.04 1.64 0.99 1xbfB1 LEU 9 HD13 -0.73 -0.01 -0.18 -0.04 0.93 -0.03 1xbfB1 LEU 9 HD23 -0.14 0.04 -0.16 -0.04 0.89 0.59 1xbfB1 LYS 10 H -0.09 0.22 0.07 -0.55 8.42 8.06 1xbfB1 LYS 10 HA -0.07 0.25 1.03 -0.75 4.32 4.77 1xbfB1 LYS 10 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.86 1xbfB1 LYS 10 HB3 -0.03 0.06 -0.01 -0.04 1.79 1.76 1xbfB1 LYS 10 HG2 -0.02 -0.01 -0.05 -0.04 1.46 1.35 1xbfB1 LYS 10 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.40 1xbfB1 LYS 10 HD2 -0.03 0.10 -0.36 -0.04 1.69 1.35 1xbfB1 LYS 10 HD3 -0.03 -0.03 -0.24 -0.04 1.68 1.34 1xbfB1 LYS 10 HE2 -0.00 0.00 -0.10 -0.04 2.99 2.85 1xbfB1 LYS 10 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1xbfB1 THR 11 H -0.09 0.41 0.18 -0.55 8.28 8.23 1xbfB1 THR 11 HA -0.07 0.07 0.56 -0.75 4.39 4.19 1xbfB1 THR 11 HB -0.03 0.05 -0.03 -0.04 4.32 4.27 1xbfB1 THR 11 HG23 -0.12 0.01 -0.10 -0.04 1.22 0.97 1xbfB1 SER 12 H -0.02 0.04 0.09 -0.55 8.46 8.03 1xbfB1 SER 12 HA -0.01 0.23 0.85 -0.75 4.49 4.80 1xbfB1 SER 12 HB2 -0.00 -0.14 0.17 -0.04 3.95 3.94 1xbfB1 SER 12 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.90 1xbfB1 ASN 13 H 0.00 0.02 0.04 -0.55 8.53 8.05 1xbfB1 ASN 13 HA 0.01 0.14 0.41 -0.75 4.76 4.57 1xbfB1 ASN 13 HB2 0.01 -0.02 0.07 -0.04 2.88 2.89 1xbfB1 ASN 13 HB3 0.02 0.06 -0.16 -0.04 2.79 2.67 1xbfB1 ASN 13 HD21 0.02 0.00 0.03 -0.04 7.03 7.04 1xbfB1 ASN 13 HD22 0.02 0.03 0.04 -0.04 7.74 7.78 1xbfB1 ASP 14 H 0.03 0.14 0.04 -0.55 8.40 8.05 1xbfB1 ASP 14 HA 0.03 0.28 0.23 -0.75 4.63 4.41 1xbfB1 ASP 14 HB2 0.09 0.05 -0.07 -0.04 2.71 2.73 1xbfB1 ASP 14 HB3 0.05 0.17 0.08 -0.04 2.70 2.96 1xbfB1 ASP 15 H 0.05 0.07 -0.36 -0.55 8.40 7.61 1xbfB1 ASP 15 HA 0.02 0.43 0.68 -0.75 4.63 5.00 1xbfB1 ASP 15 HB2 0.22 0.05 0.03 -0.04 2.71 2.97 1xbfB1 ASP 15 HB3 0.20 0.09 -0.17 -0.04 2.70 2.78 1xbfB1 GLN 16 H -0.05 0.61 0.24 -0.55 8.47 8.71 1xbfB1 GLN 16 HA 0.07 0.07 0.51 -0.75 4.36 4.25 1xbfB1 GLN 16 HB2 0.04 0.02 0.03 -0.04 2.15 2.20 1xbfB1 GLN 16 HB3 0.03 0.06 -0.27 -0.04 2.02 1.79 1xbfB1 GLN 16 HG2 0.01 0.05 -0.15 -0.04 2.40 2.26 1xbfB1 GLN 16 HG3 0.04 0.01 -0.35 -0.04 2.39 2.05 1xbfB1 GLN 16 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1xbfB1 GLN 16 HE22 0.02 0.12 -0.05 -0.04 7.69 7.74 1xbfB1 PHE 17 H 0.17 0.17 0.11 -0.55 8.34 8.23 1xbfB1 PHE 17 HA -0.10 0.24 0.83 -0.75 4.62 4.83 1xbfB1 PHE 17 HB2 -0.26 -0.05 0.10 -0.04 3.15 2.89 1xbfB1 PHE 17 HB3 -0.56 -0.00 -0.13 -0.04 3.06 2.32 1xbfB1 PHE 17 HD2 -0.68 -0.06 -0.32 -0.04 7.28 6.18 1xbfB1 PHE 17 HE2 -0.06 0.03 -0.19 -0.04 7.38 7.12 1xbfB1 PHE 17 HZ 0.03 0.07 -0.16 -0.04 7.32 7.22 1xbfB1 ILE 18 H 0.12 0.76 0.27 -0.55 8.25 8.86 1xbfB1 ILE 18 HA 0.13 0.14 0.88 -0.75 4.18 4.59 1xbfB1 ILE 18 HB 0.08 -0.03 0.16 -0.04 1.89 2.07 1xbfB1 ILE 18 HG12 0.08 0.08 -0.15 -0.04 1.49 1.46 1xbfB1 ILE 18 HG13 -0.04 -0.02 -0.09 -0.04 1.21 1.02 1xbfB1 ILE 18 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1xbfB1 ILE 18 HD13 0.02 0.01 -0.17 -0.04 0.88 0.71 1xbfB1 ASP 19 H 0.18 0.20 0.11 -0.55 8.40 8.34 1xbfB1 ASP 19 HA -0.14 0.23 0.64 -0.75 4.63 4.60 1xbfB1 ASP 19 HB2 0.16 0.06 0.09 -0.04 2.71 2.98 1xbfB1 ASP 19 HB3 0.02 0.00 0.22 -0.04 2.70 2.90 1xbfB1 ILE 20 H -0.10 0.62 0.34 -0.55 8.25 8.56 1xbfB1 ILE 20 HA -0.10 0.18 0.86 -0.75 4.18 4.36 1xbfB1 ILE 20 HB -0.14 -0.05 0.08 -0.04 1.89 1.74 1xbfB1 ILE 20 HG12 -0.01 0.09 -0.15 -0.04 1.49 1.37 1xbfB1 ILE 20 HG13 -0.06 -0.05 -0.34 -0.04 1.21 0.72 1xbfB1 ILE 20 HG23 -0.05 0.05 -0.19 -0.04 0.93 0.70 1xbfB1 ILE 20 HD13 0.06 0.02 -0.20 -0.04 0.88 0.71 1xbfB1 THR 21 H -0.14 0.20 -0.04 -0.55 8.28 7.75 1xbfB1 THR 21 HA -0.09 0.09 0.40 -0.75 4.39 4.05 1xbfB1 THR 21 HB -0.09 0.03 0.12 -0.04 4.32 4.34 1xbfB1 THR 21 HG23 -0.06 0.05 0.01 -0.04 1.22 1.18 1xbfB1 ASN 22 H -0.08 0.16 -0.15 -0.55 8.53 7.91 1xbfB1 ASN 22 HA -0.05 0.09 0.41 -0.75 4.76 4.46 1xbfB1 ASN 22 HB2 -0.06 0.02 0.04 -0.04 2.88 2.84 1xbfB1 ASN 22 HB3 -0.04 0.06 0.01 -0.04 2.79 2.77 1xbfB1 ASN 22 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1xbfB1 ASN 22 HD22 -0.03 0.03 0.02 -0.04 7.74 7.71 1xbfB1 LEU 23 H -0.15 0.08 -0.36 -0.55 8.37 7.39 1xbfB1 LEU 23 HA -0.27 0.05 0.36 -0.75 4.35 3.73 1xbfB1 LEU 23 HB2 -0.30 0.01 0.12 -0.04 1.64 1.43 1xbfB1 LEU 23 HB3 -0.73 0.05 -0.11 -0.04 1.64 0.81 1xbfB1 LEU 23 HG -1.19 0.02 -0.01 -0.04 1.64 0.43 1xbfB1 LEU 23 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.69 1xbfB1 LEU 23 HD23 -0.30 0.01 -0.06 -0.04 0.89 0.50 1xbfB1 VAL 24 H -0.12 0.46 -0.21 -0.55 8.24 7.82 1xbfB1 VAL 24 HA 0.03 0.05 0.39 -0.75 4.13 3.85 1xbfB1 VAL 24 HB -0.03 0.11 0.12 -0.04 2.12 2.27 1xbfB1 VAL 24 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1xbfB1 VAL 24 HG23 -0.02 0.05 -0.08 -0.04 0.95 0.86 1xbfB1 LYS 25 H -0.04 0.60 -0.00 -0.55 8.42 8.43 1xbfB1 LYS 25 HA 0.00 0.00 0.36 -0.75 4.32 3.93 1xbfB1 LYS 25 HB2 -0.02 0.03 0.19 -0.04 1.87 2.02 1xbfB1 LYS 25 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1xbfB1 LYS 25 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.40 1xbfB1 LYS 25 HG3 -0.03 0.15 0.01 -0.04 1.46 1.55 1xbfB1 LYS 25 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.47 1xbfB1 LYS 25 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1xbfB1 LYS 25 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1xbfB1 LYS 25 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.82 1xbfB1 LYS 26 H 0.00 0.58 -0.30 -0.55 8.42 8.15 1xbfB1 LYS 26 HA 0.03 0.01 0.45 -0.75 4.32 4.06 1xbfB1 LYS 26 HB2 0.03 0.02 0.09 -0.04 1.87 1.96 1xbfB1 LYS 26 HB3 0.12 0.12 0.07 -0.04 1.79 2.07 1xbfB1 LYS 26 HG2 0.09 0.01 -0.09 -0.04 1.46 1.42 1xbfB1 LYS 26 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1xbfB1 LYS 26 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.68 1xbfB1 LYS 26 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1xbfB1 LYS 26 HE2 0.21 0.02 -0.01 -0.04 2.99 3.16 1xbfB1 LYS 26 HE3 0.19 0.02 -0.05 -0.04 2.99 3.11 1xbfB1 ALA 27 H 0.11 0.39 -0.24 -0.55 8.40 8.11 1xbfB1 ALA 27 HA 0.10 0.02 0.38 -0.75 4.34 4.09 1xbfB1 ALA 27 HB3 0.17 0.04 0.07 -0.04 1.41 1.65 1xbfB1 VAL 28 H 0.05 0.43 -0.21 -0.55 8.24 7.96 1xbfB1 VAL 28 HA 0.03 -0.00 0.33 -0.75 4.13 3.73 1xbfB1 VAL 28 HB 0.02 0.09 0.08 -0.04 2.12 2.27 1xbfB1 VAL 28 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1xbfB1 VAL 28 HG23 0.02 0.03 -0.11 -0.04 0.95 0.85 1xbfB1 ASP 29 H 0.02 0.56 -0.04 -0.55 8.40 8.39 1xbfB1 ASP 29 HA 0.01 0.08 0.41 -0.75 4.63 4.37 1xbfB1 ASP 29 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 1xbfB1 ASP 29 HB3 0.01 -0.05 0.02 -0.04 2.70 2.63 1xbfB1 GLU 30 H 0.03 0.62 -0.13 -0.55 8.60 8.58 1xbfB1 GLU 30 HA 0.01 0.01 0.39 -0.75 4.29 3.95 1xbfB1 GLU 30 HB2 0.03 0.11 0.09 -0.04 2.09 2.27 1xbfB1 GLU 30 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1xbfB1 GLU 30 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1xbfB1 GLU 30 HG3 0.03 0.12 0.10 -0.04 2.34 2.55 1xbfB1 SER 31 H 0.02 0.33 -0.60 -0.55 8.46 7.66 1xbfB1 SER 31 HA 0.01 0.06 0.58 -0.75 4.49 4.38 1xbfB1 SER 31 HB2 0.01 -0.10 0.10 -0.04 3.95 3.92 1xbfB1 SER 31 HB3 0.02 0.17 0.13 -0.04 3.93 4.22 1xbfB1 GLY 32 H 0.01 0.47 -0.22 -0.55 8.43 8.15 1xbfB1 GLY 32 HA2 0.00 0.04 0.30 -0.51 4.01 3.85 1xbfB1 GLY 32 HA3 0.00 0.03 0.42 -0.51 4.01 3.95 1xbfB1 VAL 33 H 0.01 0.06 -0.66 -0.55 8.24 7.10 1xbfB1 VAL 33 HA 0.00 -0.02 0.32 -0.75 4.13 3.68 1xbfB1 VAL 33 HB 0.01 0.02 -0.12 -0.04 2.12 1.99 1xbfB1 VAL 33 HG13 0.01 -0.02 -0.42 -0.04 0.97 0.49 1xbfB1 VAL 33 HG23 0.01 0.02 -0.15 -0.04 0.95 0.78 1xbfB1 SER 34 H 0.00 0.07 0.16 -0.55 8.46 8.14 1xbfB1 SER 34 HA 0.00 0.17 0.72 -0.75 4.49 4.63 1xbfB1 SER 34 HB2 0.00 -0.08 0.03 -0.04 3.95 3.87 1xbfB1 SER 34 HB3 0.00 0.13 0.06 -0.04 3.93 4.08 1xbfB1 ASP 35 H 0.00 0.16 0.13 -0.55 8.40 8.14 1xbfB1 ASP 35 HA 0.00 0.33 0.84 -0.75 4.63 5.04 1xbfB1 ASP 35 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 1xbfB1 ASP 35 HB3 0.00 0.09 0.06 -0.04 2.70 2.81 1xbfB1 GLY 36 H 0.01 0.60 0.23 -0.55 8.43 8.72 1xbfB1 GLY 36 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 1xbfB1 GLY 36 HA3 0.01 0.28 0.42 -0.51 4.01 4.21 1xbfB1 ALA 38 HA 0.04 -0.02 0.35 -0.75 4.34 3.95 1xbfB1 ALA 38 HB3 0.03 -0.03 -0.04 -0.04 1.41 1.33 1xbfB1 VAL 39 H 0.06 0.64 0.31 -0.55 8.24 8.69 1xbfB1 VAL 39 HA 0.07 0.21 1.09 -0.75 4.13 4.75 1xbfB1 VAL 39 HB 0.07 -0.05 0.21 -0.04 2.12 2.32 1xbfB1 VAL 39 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.86 1xbfB1 VAL 39 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.87 1xbfB1 VAL 40 H 0.08 0.69 0.35 -0.55 8.24 8.82 1xbfB1 VAL 40 HA 0.15 0.29 1.00 -0.75 4.13 4.81 1xbfB1 VAL 40 HB 0.05 -0.03 0.14 -0.04 2.12 2.24 1xbfB1 VAL 40 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.80 1xbfB1 VAL 40 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 1xbfB1 PHE 41 H 0.28 0.73 0.38 -0.55 8.34 9.17 1xbfB1 PHE 41 HA 0.01 0.29 1.21 -0.75 4.62 5.37 1xbfB1 PHE 41 HB2 0.09 -0.03 -0.16 -0.04 3.15 3.01 1xbfB1 PHE 41 HB3 0.20 -0.07 0.07 -0.04 3.06 3.22 1xbfB1 PHE 41 HD2 -0.05 -0.08 -0.28 -0.04 7.28 6.83 1xbfB1 PHE 41 HE2 0.01 -0.07 -0.15 -0.04 7.38 7.14 1xbfB1 PHE 41 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.20 1xbfB1 CYS 42 H -0.66 0.91 0.36 -0.55 8.50 8.57 1xbfB1 CYS 42 HA -0.10 0.16 0.95 -0.75 4.58 4.83 1xbfB1 CYS 42 HB2 -0.26 -0.03 -0.10 -0.04 2.97 2.54 1xbfB1 CYS 42 HB3 -0.36 0.14 0.18 -0.04 2.97 2.88 1xbfB1 PRO 43 HA 0.08 0.16 0.53 -0.51 4.44 4.69 1xbfB1 PRO 43 HB2 -0.10 -0.01 0.17 -0.04 2.28 2.29 1xbfB1 PRO 43 HB3 0.02 0.01 0.02 -0.04 2.02 2.03 1xbfB1 PRO 43 HG2 -0.67 -0.01 -0.05 -0.04 2.03 1.25 1xbfB1 PRO 43 HG3 -0.98 -0.01 -0.06 -0.04 2.03 0.93 1xbfB1 PRO 43 HD2 -0.15 0.31 0.19 -0.04 3.68 3.98 1xbfB1 PRO 43 HD3 -0.70 0.17 0.06 -0.04 3.65 3.14 1xbfB1 HIS 44 H -0.08 0.32 -0.60 -0.55 8.41 7.51 1xbfB1 HIS 44 HA -0.01 0.17 0.93 -0.75 4.63 4.96 1xbfB1 HIS 44 HB2 -0.08 0.02 -0.07 -0.04 3.26 3.10 1xbfB1 HIS 44 HB3 -0.03 -0.11 0.02 -0.04 3.20 3.04 1xbfB1 HIS 44 HD2 0.04 0.04 -0.07 -0.04 6.97 6.93 1xbfB1 HIS 44 HE1 0.03 0.12 0.08 -0.04 7.75 7.93 1xbfB1 THR 45 H 0.06 0.12 0.13 -0.55 8.28 8.04 1xbfB1 THR 45 HA -0.01 0.31 0.78 -0.75 4.39 4.72 1xbfB1 THR 45 HB 0.21 0.02 0.16 -0.04 4.32 4.67 1xbfB1 THR 45 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 1xbfB1 THR 46 H -0.05 -0.00 -0.17 -0.55 8.28 7.51 1xbfB1 THR 46 HA -0.23 0.30 0.58 -0.75 4.39 4.28 1xbfB1 THR 46 HB -0.19 0.00 0.04 -0.04 4.32 4.12 1xbfB1 THR 46 HG23 -0.69 -0.02 -0.21 -0.04 1.22 0.25 1xbfB1 ALA 47 H -0.08 0.37 -0.17 -0.55 8.40 7.97 1xbfB1 ALA 47 HA -0.21 0.26 0.71 -0.75 4.34 4.35 1xbfB1 ALA 47 HB3 -0.43 -0.04 -0.08 -0.04 1.41 0.82 1xbfB1 GLY 48 H -0.61 0.27 0.25 -0.55 8.43 7.79 1xbfB1 GLY 48 HA2 -0.30 0.14 0.68 -0.51 4.01 4.01 1xbfB1 GLY 48 HA3 -0.18 0.30 0.42 -0.51 4.01 4.03 1xbfB1 ILE 49 H -0.18 0.89 0.29 -0.55 8.25 8.70 1xbfB1 ILE 49 HA -0.21 0.21 1.11 -0.75 4.18 4.54 1xbfB1 ILE 49 HB -0.10 -0.01 -0.15 -0.04 1.89 1.58 1xbfB1 ILE 49 HG12 -0.23 -0.02 -0.40 -0.04 1.49 0.80 1xbfB1 ILE 49 HG13 -0.08 0.02 -0.31 -0.04 1.21 0.80 1xbfB1 ILE 49 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1xbfB1 ILE 49 HD13 -0.06 0.02 -0.10 -0.04 0.88 0.69 1xbfB1 THR 50 H -0.08 0.52 0.30 -0.55 8.28 8.46 1xbfB1 THR 50 HA 0.00 0.24 0.65 -0.75 4.39 4.54 1xbfB1 THR 50 HB -0.04 0.14 -0.23 -0.04 4.32 4.15 1xbfB1 THR 50 HG23 0.02 -0.04 -0.32 -0.04 1.22 0.84 1xbfB1 ILE 51 H 0.09 0.31 0.17 -0.55 8.25 8.26 1xbfB1 ILE 51 HA 0.11 0.29 1.06 -0.75 4.18 4.89 1xbfB1 ILE 51 HB 0.06 0.01 0.10 -0.04 1.89 2.02 1xbfB1 ILE 51 HG12 0.01 -0.01 -0.14 -0.04 1.49 1.32 1xbfB1 ILE 51 HG13 0.03 -0.02 -0.33 -0.04 1.21 0.85 1xbfB1 ILE 51 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.76 1xbfB1 ILE 51 HD13 0.02 0.00 -0.13 -0.04 0.88 0.74 1xbfB1 ASN 52 H 0.28 0.56 0.25 -0.55 8.53 9.08 1xbfB1 ASN 52 HA 0.17 0.08 0.37 -0.75 4.76 4.63 1xbfB1 ASN 52 HB2 0.26 0.09 -0.42 -0.04 2.88 2.76 1xbfB1 ASN 52 HB3 0.27 0.03 -0.08 -0.04 2.79 2.97 1xbfB1 ASN 52 HD21 0.08 -0.01 0.03 -0.04 7.03 7.09 1xbfB1 ASN 52 HD22 0.14 0.10 0.01 -0.04 7.74 7.95 1xbfB1 GLU 53 H 0.15 0.10 0.11 -0.55 8.60 8.41 1xbfB1 GLU 53 HA 0.21 0.18 0.47 -0.75 4.29 4.40 1xbfB1 GLU 53 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 1xbfB1 GLU 53 HB3 0.06 -0.02 0.12 -0.04 1.99 2.11 1xbfB1 GLU 53 HG2 -0.01 0.04 0.06 -0.04 2.34 2.38 1xbfB1 GLU 53 HG3 0.10 -0.08 -0.32 -0.04 2.34 2.00 1xbfB1 ASN 54 H 0.26 0.41 0.30 -0.55 8.53 8.96 1xbfB1 ASN 54 HA 0.28 0.16 0.76 -0.75 4.76 5.21 1xbfB1 ASN 54 HB2 0.05 -0.05 0.05 -0.04 2.88 2.89 1xbfB1 ASN 54 HB3 0.07 0.00 -0.23 -0.04 2.79 2.58 1xbfB1 ASN 54 HD21 0.02 0.15 -0.09 -0.04 7.03 7.07 1xbfB1 ASN 54 HD22 0.01 -0.05 -0.16 -0.04 7.74 7.50 1xbfB1 ALA 55 H 0.19 -0.05 -0.06 -0.55 8.40 7.93 1xbfB1 ALA 55 HA 0.15 0.30 0.98 -0.75 4.34 5.01 1xbfB1 ALA 55 HB3 0.24 -0.01 0.06 -0.04 1.41 1.67 1xbfB1 ASP 56 H -0.00 0.05 0.09 -0.55 8.40 7.99 1xbfB1 ASP 56 HA -0.00 0.24 0.64 -0.75 4.63 4.76 1xbfB1 ASP 56 HB2 -0.07 0.09 0.12 -0.04 2.71 2.81 1xbfB1 ASP 56 HB3 -0.07 -0.03 0.22 -0.04 2.70 2.78 1xbfB1 PRO 57 HA -0.01 0.06 0.30 -0.51 4.44 4.28 1xbfB1 PRO 57 HB2 -0.01 0.03 0.03 -0.04 2.28 2.28 1xbfB1 PRO 57 HB3 0.02 0.10 0.11 -0.04 2.02 2.20 1xbfB1 PRO 57 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 1xbfB1 PRO 57 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1xbfB1 PRO 57 HD2 0.00 0.02 0.31 -0.04 3.68 3.96 1xbfB1 PRO 57 HD3 0.03 0.44 0.34 -0.04 3.65 4.42 1xbfB1 ASP 58 H -0.03 0.07 -0.55 -0.55 8.40 7.34 1xbfB1 ASP 58 HA -0.05 0.10 0.42 -0.75 4.63 4.34 1xbfB1 ASP 58 HB2 -0.05 -0.02 0.02 -0.04 2.71 2.62 1xbfB1 ASP 58 HB3 -0.05 0.04 -0.01 -0.04 2.70 2.65 1xbfB1 VAL 59 H -0.06 0.53 -0.11 -0.55 8.24 8.04 1xbfB1 VAL 59 HA -0.08 0.07 0.39 -0.75 4.13 3.75 1xbfB1 VAL 59 HB -0.05 0.08 0.12 -0.04 2.12 2.23 1xbfB1 VAL 59 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.79 1xbfB1 VAL 59 HG23 -0.06 -0.01 0.09 -0.04 0.95 0.92 1xbfB1 THR 60 H -0.16 0.22 -0.13 -0.55 8.28 7.66 1xbfB1 THR 60 HA -0.58 0.06 0.35 -0.75 4.39 3.47 1xbfB1 THR 60 HB -0.80 -0.03 -0.00 -0.04 4.32 3.45 1xbfB1 THR 60 HG23 -0.44 0.01 -0.06 -0.04 1.22 0.70 1xbfB1 ARG 61 H -0.17 0.35 -0.36 -0.55 8.46 7.73 1xbfB1 ARG 61 HA -0.15 0.03 0.40 -0.75 4.34 3.87 1xbfB1 ARG 61 HB2 -0.08 0.09 0.13 -0.04 1.90 2.00 1xbfB1 ARG 61 HB3 -0.08 0.13 0.16 -0.04 1.80 1.97 1xbfB1 ARG 61 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.58 1xbfB1 ARG 61 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.59 1xbfB1 ARG 61 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.10 1xbfB1 ARG 61 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1xbfB1 ASP 62 H -0.11 0.59 -0.08 -0.55 8.40 8.25 1xbfB1 ASP 62 HA -0.06 0.00 0.40 -0.75 4.63 4.22 1xbfB1 ASP 62 HB2 -0.08 0.11 0.13 -0.04 2.71 2.83 1xbfB1 ASP 62 HB3 -0.05 -0.04 0.05 -0.04 2.70 2.62 1xbfB1 ILE 63 H -0.19 0.39 -0.32 -0.55 8.25 7.58 1xbfB1 ILE 63 HA -0.04 0.04 0.44 -0.75 4.18 3.87 1xbfB1 ILE 63 HB -0.44 0.09 0.14 -0.04 1.89 1.63 1xbfB1 ILE 63 HG12 -0.03 -0.01 -0.01 -0.04 1.49 1.40 1xbfB1 ILE 63 HG13 -0.13 0.17 0.03 -0.04 1.21 1.25 1xbfB1 ILE 63 HG23 0.11 0.00 -0.17 -0.04 0.93 0.83 1xbfB1 ILE 63 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.65 1xbfB1 LEU 64 H -0.22 0.52 -0.06 -0.55 8.37 8.06 1xbfB1 LEU 64 HA 0.15 0.05 0.31 -0.75 4.35 4.11 1xbfB1 LEU 64 HB2 -0.07 0.10 0.14 -0.04 1.64 1.77 1xbfB1 LEU 64 HB3 0.06 -0.01 -0.07 -0.04 1.64 1.58 1xbfB1 LEU 64 HG -0.36 0.06 -0.02 -0.04 1.64 1.29 1xbfB1 LEU 64 HD13 0.00 -0.03 -0.17 -0.04 0.93 0.69 1xbfB1 LEU 64 HD23 0.38 0.00 -0.17 -0.04 0.89 1.06 1xbfB1 VAL 65 H -0.04 0.55 -0.19 -0.55 8.24 8.02 1xbfB1 VAL 65 HA 0.01 0.02 0.40 -0.75 4.13 3.81 1xbfB1 VAL 65 HB -0.03 0.05 0.13 -0.04 2.12 2.23 1xbfB1 VAL 65 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 1xbfB1 VAL 65 HG23 -0.02 0.01 0.01 -0.04 0.95 0.92 1xbfB1 ASN 66 H -0.01 0.66 -0.12 -0.55 8.53 8.52 1xbfB1 ASN 66 HA -0.01 -0.01 0.48 -0.75 4.76 4.46 1xbfB1 ASN 66 HB2 -0.00 0.12 0.19 -0.04 2.88 3.15 1xbfB1 ASN 66 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.72 1xbfB1 ASN 66 HD21 -0.02 -0.12 -0.00 -0.04 7.03 6.84 1xbfB1 ASN 66 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 1xbfB1 LEU 67 H 0.05 0.65 -0.19 -0.55 8.37 8.33 1xbfB1 LEU 67 HA 0.12 -0.00 0.40 -0.75 4.35 4.12 1xbfB1 LEU 67 HB2 0.12 0.09 0.11 -0.04 1.64 1.92 1xbfB1 LEU 67 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.60 1xbfB1 LEU 67 HG 0.10 0.06 0.01 -0.04 1.64 1.77 1xbfB1 LEU 67 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.91 1xbfB1 LEU 67 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1xbfB1 ASP 68 H 0.07 0.46 -0.26 -0.55 8.40 8.12 1xbfB1 ASP 68 HA 0.10 0.15 0.28 -0.75 4.63 4.40 1xbfB1 ASP 68 HB2 0.07 -0.01 0.07 -0.04 2.71 2.80 1xbfB1 ASP 68 HB3 0.04 0.12 0.18 -0.04 2.70 3.00 1xbfB1 LYS 69 H 0.01 0.45 -0.18 -0.55 8.42 8.15 1xbfB1 LYS 69 HA -0.01 -0.02 0.35 -0.75 4.32 3.88 1xbfB1 LYS 69 HB2 -0.02 0.00 0.11 -0.04 1.87 1.92 1xbfB1 LYS 69 HB3 -0.03 0.08 0.13 -0.04 1.79 1.93 1xbfB1 LYS 69 HG2 -0.05 0.03 -0.15 -0.04 1.46 1.24 1xbfB1 LYS 69 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 1xbfB1 LYS 69 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 1xbfB1 LYS 69 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1xbfB1 LYS 69 HE2 -0.04 0.07 0.00 -0.04 2.99 2.98 1xbfB1 LYS 69 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 1xbfB1 VAL 70 H -0.06 0.44 -0.21 -0.55 8.24 7.86 1xbfB1 VAL 70 HA -0.23 0.00 0.49 -0.75 4.13 3.64 1xbfB1 VAL 70 HB -0.25 0.10 0.09 -0.04 2.12 2.02 1xbfB1 VAL 70 HG13 -0.87 -0.03 -0.04 -0.04 0.97 -0.02 1xbfB1 VAL 70 HG23 -0.12 -0.00 0.03 -0.04 0.95 0.82 1xbfB1 PHE 71 H 0.04 0.47 -0.33 -0.55 8.34 7.97 1xbfB1 PHE 71 HA 0.09 0.10 0.79 -0.75 4.62 4.85 1xbfB1 PHE 71 HB2 0.02 0.11 0.15 -0.04 3.15 3.38 1xbfB1 PHE 71 HB3 0.10 -0.09 0.09 -0.04 3.06 3.11 1xbfB1 PHE 71 HD2 0.04 0.03 -0.01 -0.04 7.28 7.29 1xbfB1 PHE 71 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.26 1xbfB1 PHE 71 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.19 1xbfB1 PRO 72 HA 0.04 0.07 0.52 -0.51 4.44 4.56 1xbfB1 PRO 72 HB2 0.04 -0.12 0.07 -0.04 2.28 2.24 1xbfB1 PRO 72 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 1xbfB1 PRO 72 HG2 0.09 0.01 -0.01 -0.04 2.03 2.08 1xbfB1 PRO 72 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 1xbfB1 PRO 72 HD2 0.08 0.07 0.00 -0.04 3.68 3.78 1xbfB1 PRO 72 HD3 -0.01 0.33 -0.28 -0.04 3.65 3.65 1xbfB1 LYS 73 H -0.08 0.10 0.17 -0.55 8.42 8.06 1xbfB1 LYS 73 HA -0.67 0.03 0.39 -0.75 4.32 3.31 1xbfB1 LYS 73 HB2 -0.11 -0.05 0.13 -0.04 1.87 1.79 1xbfB1 LYS 73 HB3 -0.23 0.04 0.07 -0.04 1.79 1.63 1xbfB1 LYS 73 HG2 -0.66 0.04 0.07 -0.04 1.46 0.87 1xbfB1 LYS 73 HG3 -0.23 0.00 0.12 -0.04 1.46 1.31 1xbfB1 LYS 73 HD2 -0.09 0.01 0.04 -0.04 1.69 1.61 1xbfB1 LYS 73 HD3 -0.06 -0.00 0.02 -0.04 1.68 1.60 1xbfB1 LYS 73 HE2 -0.05 0.01 0.05 -0.04 2.99 2.96 1xbfB1 LYS 73 HE3 -0.05 -0.01 0.04 -0.04 2.99 2.93 1xbfB1 VAL 74 H 0.05 0.08 -0.18 -0.55 8.24 7.65 1xbfB1 VAL 74 HA 0.20 0.17 0.90 -0.75 4.13 4.64 1xbfB1 VAL 74 HB 0.04 -0.02 0.05 -0.04 2.12 2.14 1xbfB1 VAL 74 HG13 0.05 0.01 -0.03 -0.04 0.97 0.95 1xbfB1 VAL 74 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 1xbfB1 GLY 75 H 0.15 0.26 0.15 -0.55 8.43 8.45 1xbfB1 GLY 75 HA2 -0.09 0.04 0.29 -0.51 4.01 3.74 1xbfB1 GLY 75 HA3 -0.27 0.14 0.41 -0.51 4.01 3.79 1xbfB1 ASP 76 H -0.38 0.21 0.07 -0.55 8.40 7.75 1xbfB1 ASP 76 HA -0.13 0.08 0.49 -0.75 4.63 4.32 1xbfB1 ASP 76 HB2 -0.13 0.01 0.13 -0.04 2.71 2.68 1xbfB1 ASP 76 HB3 -0.20 0.03 0.22 -0.04 2.70 2.72 1xbfB1 TYR 77 H -0.00 0.51 0.26 -0.55 8.29 8.51 1xbfB1 TYR 77 HA 0.05 0.12 0.91 -0.75 4.56 4.89 1xbfB1 TYR 77 HB2 0.07 0.08 0.03 -0.04 3.06 3.20 1xbfB1 TYR 77 HB3 0.09 -0.15 -0.01 -0.04 2.98 2.87 1xbfB1 TYR 77 HD2 0.07 -0.01 -0.11 -0.04 7.15 7.06 1xbfB1 TYR 77 HE2 0.09 0.11 -0.42 -0.04 6.85 6.59 1xbfB1 LYS 78 H 0.15 0.12 0.14 -0.55 8.42 8.29 1xbfB1 LYS 78 HA 0.08 0.22 0.69 -0.75 4.32 4.55 1xbfB1 LYS 78 HB2 0.07 -0.02 0.06 -0.04 1.87 1.94 1xbfB1 LYS 78 HB3 0.06 0.02 0.07 -0.04 1.79 1.90 1xbfB1 LYS 78 HG2 0.06 -0.04 -0.06 -0.04 1.46 1.38 1xbfB1 LYS 78 HG3 0.04 0.02 0.00 -0.04 1.46 1.49 1xbfB1 LYS 78 HD2 0.04 0.05 -0.05 -0.04 1.69 1.68 1xbfB1 LYS 78 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1xbfB1 LYS 78 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1xbfB1 LYS 78 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 1xbfB1 HIS 79 H 0.20 0.01 0.02 -0.55 8.41 8.09 1xbfB1 HIS 79 HA 0.01 0.06 0.42 -0.75 4.63 4.36 1xbfB1 HIS 79 HB2 -0.03 0.07 0.14 -0.04 3.26 3.41 1xbfB1 HIS 79 HB3 0.00 -0.09 0.14 -0.04 3.20 3.21 1xbfB1 HIS 79 HD2 -0.01 0.04 0.08 -0.04 6.97 7.03 1xbfB1 HIS 79 HE1 0.15 0.10 -0.05 -0.04 7.75 7.90 1xbfB1 VAL 80 H 0.03 0.15 0.25 -0.55 8.24 8.11 1xbfB1 VAL 80 HA -0.04 0.18 0.32 -0.75 4.13 3.84 1xbfB1 VAL 80 HB -0.03 0.04 0.12 -0.04 2.12 2.21 1xbfB1 VAL 80 HG13 0.02 0.02 0.12 -0.04 0.97 1.09 1xbfB1 VAL 80 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.86 1xbfB1 GLU 81 H -0.85 0.01 -0.27 -0.55 8.60 6.93 1xbfB1 GLU 81 HA -0.13 0.16 0.48 -0.75 4.29 4.05 1xbfB1 GLU 81 HB2 -0.50 -0.11 0.02 -0.04 2.09 1.45 1xbfB1 GLU 81 HB3 -0.09 0.08 0.05 -0.04 1.99 1.99 1xbfB1 GLU 81 HG2 -0.06 0.07 0.01 -0.04 2.34 2.32 1xbfB1 GLU 81 HG3 -0.22 -0.08 -0.00 -0.04 2.34 2.00 1xbfB1 GLY 82 H -0.16 0.31 -0.30 -0.55 8.43 7.73 1xbfB1 GLY 82 HA2 0.02 0.06 0.31 -0.51 4.01 3.88 1xbfB1 GLY 82 HA3 0.01 0.15 0.46 -0.51 4.01 4.12 1xbfB1 ASN 83 H -0.02 -0.03 -0.26 -0.55 8.53 7.67 1xbfB1 ASN 83 HA -0.01 0.32 0.94 -0.75 4.76 5.26 1xbfB1 ASN 83 HB2 -0.16 0.01 0.16 -0.04 2.88 2.85 1xbfB1 ASN 83 HB3 -0.01 0.17 -0.10 -0.04 2.79 2.81 1xbfB1 ASN 83 HD21 0.15 -0.03 -0.05 -0.04 7.03 7.05 1xbfB1 ASN 83 HD22 -0.00 0.10 -0.03 -0.04 7.74 7.77 1xbfB1 SER 84 H -0.07 0.18 -0.07 -0.55 8.46 7.95 1xbfB1 SER 84 HA 0.15 0.06 0.45 -0.75 4.49 4.40 1xbfB1 SER 84 HB2 -0.44 0.07 0.06 -0.04 3.95 3.60 1xbfB1 SER 84 HB3 -0.13 0.10 -0.02 -0.04 3.93 3.83 1xbfB1 HIS 85 H -0.23 0.18 -0.31 -0.55 8.41 7.50 1xbfB1 HIS 85 HA -0.15 0.07 0.29 -0.75 4.63 4.09 1xbfB1 HIS 85 HB2 0.00 0.25 -0.10 -0.04 3.26 3.37 1xbfB1 HIS 85 HB3 -0.14 0.17 -0.14 -0.04 3.20 3.05 1xbfB1 HIS 85 HD2 0.01 0.02 -0.17 -0.04 6.97 6.79 1xbfB1 HIS 85 HE1 -0.03 0.13 0.19 -0.04 7.75 8.00 1xbfB1 ALA 86 H -0.90 0.18 -0.43 -0.55 8.40 6.71 1xbfB1 ALA 86 HA -0.30 0.09 0.44 -0.75 4.34 3.81 1xbfB1 ALA 86 HB3 -0.34 0.08 0.02 -0.04 1.41 1.13 1xbfB1 HIS 87 H -0.17 0.23 -0.06 -0.55 8.41 7.87 1xbfB1 HIS 87 HA -0.11 0.37 0.59 -0.75 4.63 4.72 1xbfB1 HIS 87 HB2 -0.14 0.01 0.20 -0.04 3.26 3.29 1xbfB1 HIS 87 HB3 -0.12 -0.02 0.03 -0.04 3.20 3.05 1xbfB1 HIS 87 HD2 -0.07 0.08 0.05 -0.04 6.97 6.99 1xbfB1 HIS 87 HE1 0.16 -0.08 -0.10 -0.04 7.75 7.69 1xbfB1 ILE 88 H -0.16 0.47 -0.27 -0.55 8.25 7.74 1xbfB1 ILE 88 HA -0.19 0.01 0.41 -0.75 4.18 3.65 1xbfB1 ILE 88 HB -0.40 0.15 0.11 -0.04 1.89 1.71 1xbfB1 ILE 88 HG12 -0.14 -0.06 0.00 -0.04 1.49 1.24 1xbfB1 ILE 88 HG13 -0.11 0.11 0.05 -0.04 1.21 1.22 1xbfB1 ILE 88 HG23 -0.91 -0.01 -0.16 -0.04 0.93 -0.19 1xbfB1 ILE 88 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.79 1xbfB1 LYS 89 H -0.41 0.50 -0.10 -0.55 8.42 7.86 1xbfB1 LYS 89 HA -0.44 -0.02 0.35 -0.75 4.32 3.46 1xbfB1 LYS 89 HB2 -1.38 0.07 0.02 -0.04 1.87 0.54 1xbfB1 LYS 89 HB3 -1.75 -0.08 -0.06 -0.04 1.79 -0.13 1xbfB1 LYS 89 HG2 -0.32 -0.07 -0.01 -0.04 1.46 1.02 1xbfB1 LYS 89 HG3 -0.36 0.41 0.14 -0.04 1.46 1.62 1xbfB1 LYS 89 HD2 -0.53 -0.03 -0.08 -0.04 1.69 1.01 1xbfB1 LYS 89 HD3 -0.32 -0.10 -0.10 -0.04 1.68 1.11 1xbfB1 LYS 89 HE2 0.10 0.10 -0.24 -0.04 2.99 2.91 1xbfB1 LYS 89 HE3 0.13 0.03 -0.16 -0.04 2.99 2.95 1xbfB1 ALA 90 H -0.25 0.45 -0.48 -0.55 8.40 7.58 1xbfB1 ALA 90 HA 0.08 -0.03 0.14 -0.75 4.34 3.78 1xbfB1 ALA 90 HB3 -0.05 0.04 -0.12 -0.04 1.41 1.24 1xbfB1 SER 91 H -0.12 0.37 -0.16 -0.55 8.46 8.01 1xbfB1 SER 91 HA -0.06 -0.03 0.41 -0.75 4.49 4.06 1xbfB1 SER 91 HB2 -0.10 0.11 0.16 -0.04 3.95 4.07 1xbfB1 SER 91 HB3 -0.06 -0.09 0.01 -0.04 3.93 3.75 1xbfB1 LEU 92 H -0.14 0.32 -0.41 -0.55 8.37 7.59 1xbfB1 LEU 92 HA -0.05 -0.03 0.27 -0.75 4.35 3.78 1xbfB1 LEU 92 HB2 -0.14 0.18 0.13 -0.04 1.64 1.77 1xbfB1 LEU 92 HB3 -0.03 -0.11 0.08 -0.04 1.64 1.54 1xbfB1 LEU 92 HG -0.24 0.25 -0.05 -0.04 1.64 1.55 1xbfB1 LEU 92 HD13 -0.14 -0.04 -0.07 -0.04 0.93 0.64 1xbfB1 LEU 92 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1xbfB1 GLY 94 HA2 -0.06 -0.04 0.32 -0.51 4.01 3.73 1xbfB1 GLY 94 HA3 -0.05 -0.05 0.41 -0.51 4.01 3.81 1xbfB1 SER 95 H -0.10 0.08 0.22 -0.55 8.46 8.11 1xbfB1 SER 95 HA -0.29 0.18 0.73 -0.75 4.49 4.35 1xbfB1 SER 95 HB2 -0.59 -0.01 0.19 -0.04 3.95 3.50 1xbfB1 SER 95 HB3 -0.19 0.05 0.16 -0.04 3.93 3.91 1xbfB1 SER 96 H -0.09 0.25 -0.00 -0.55 8.46 8.07 1xbfB1 SER 96 HA -0.08 0.16 0.62 -0.75 4.49 4.43 1xbfB1 SER 96 HB2 0.15 0.13 0.12 -0.04 3.95 4.31 1xbfB1 SER 96 HB3 0.08 -0.01 -0.15 -0.04 3.93 3.81 1xbfB1 GLN 97 H 0.03 0.58 0.39 -0.55 8.47 8.93 1xbfB1 GLN 97 HA 0.02 0.12 0.66 -0.75 4.36 4.41 1xbfB1 GLN 97 HB2 0.01 -0.07 -0.10 -0.04 2.15 1.95 1xbfB1 GLN 97 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 1xbfB1 GLN 97 HG2 -0.03 -0.02 -0.69 -0.04 2.40 1.62 1xbfB1 GLN 97 HG3 -0.00 -0.17 -0.40 -0.04 2.39 1.78 1xbfB1 GLN 97 HE21 0.00 -0.07 0.17 -0.04 6.97 7.03 1xbfB1 GLN 97 HE22 -0.02 0.46 0.17 -0.04 7.69 8.26 1xbfB1 GLN 98 H 0.03 0.23 0.21 -0.55 8.47 8.39 1xbfB1 GLN 98 HA 0.04 0.34 1.13 -0.75 4.36 5.12 1xbfB1 GLN 98 HB2 0.04 0.15 0.03 -0.04 2.15 2.33 1xbfB1 GLN 98 HB3 0.05 -0.06 -0.09 -0.04 2.02 1.88 1xbfB1 GLN 98 HG2 0.03 -0.07 0.04 -0.04 2.40 2.36 1xbfB1 GLN 98 HG3 0.03 -0.00 -0.17 -0.04 2.39 2.21 1xbfB1 GLN 98 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.89 1xbfB1 GLN 98 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1xbfB1 ILE 99 H 0.03 0.81 0.34 -0.55 8.25 8.89 1xbfB1 ILE 99 HA 0.02 0.09 0.94 -0.75 4.18 4.47 1xbfB1 ILE 99 HB 0.01 0.02 0.00 -0.04 1.89 1.89 1xbfB1 ILE 99 HG12 0.00 -0.07 -0.16 -0.04 1.49 1.22 1xbfB1 ILE 99 HG13 0.01 0.09 -0.28 -0.04 1.21 0.99 1xbfB1 ILE 99 HG23 0.00 0.04 -0.13 -0.04 0.93 0.81 1xbfB1 ILE 99 HD13 0.02 -0.05 -0.31 -0.04 0.88 0.50 1xbfB1 ILE 100 H 0.01 0.10 0.18 -0.55 8.25 7.99 1xbfB1 ILE 100 HA 0.01 0.20 0.67 -0.75 4.18 4.31 1xbfB1 ILE 100 HB 0.01 -0.03 0.17 -0.04 1.89 2.00 1xbfB1 ILE 100 HG12 0.01 0.06 0.05 -0.04 1.49 1.56 1xbfB1 ILE 100 HG13 0.01 -0.04 0.06 -0.04 1.21 1.19 1xbfB1 ILE 100 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1xbfB1 ILE 100 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 1xbfB1 ILE 101 H 0.01 0.66 0.27 -0.55 8.25 8.64 1xbfB1 ILE 101 HA 0.00 0.22 0.78 -0.75 4.18 4.43 1xbfB1 ILE 101 HB 0.01 -0.27 0.00 -0.04 1.89 1.59 1xbfB1 ILE 101 HG12 0.01 -0.01 -0.36 -0.04 1.49 1.09 1xbfB1 ILE 101 HG13 0.01 0.22 -0.91 -0.04 1.21 0.50 1xbfB1 ILE 101 HG23 0.01 0.04 -0.53 -0.04 0.93 0.41 1xbfB1 ILE 101 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.67 1xbfB1 GLU 102 H -0.00 0.70 0.15 -0.55 8.60 8.90 1xbfB1 GLU 102 HA 0.00 0.08 0.96 -0.75 4.29 4.57 1xbfB1 GLU 102 HB2 0.00 0.01 -0.14 -0.04 2.09 1.92 1xbfB1 GLU 102 HB3 -0.00 0.03 0.05 -0.04 1.99 2.02 1xbfB1 GLU 102 HG2 -0.00 0.02 -0.23 -0.04 2.34 2.08 1xbfB1 GLU 102 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.31 1xbfB1 ASN 103 H -0.00 0.15 0.12 -0.55 8.53 8.25 1xbfB1 ASN 103 HA -0.00 -0.02 0.34 -0.75 4.76 4.33 1xbfB1 ASN 103 HB2 -0.01 0.24 0.03 -0.04 2.88 3.11 1xbfB1 ASN 103 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.95 1xbfB1 ASN 103 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.92 1xbfB1 ASN 103 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.67 1xbfB1 GLY 104 H -0.00 0.75 0.04 -0.55 8.43 8.67 1xbfB1 GLY 104 HA2 0.00 0.23 0.31 -0.51 4.01 4.04 1xbfB1 GLY 104 HA3 -0.00 0.02 0.32 -0.51 4.01 3.83 1xbfB1 LYS 105 H -0.00 0.35 -0.69 -0.55 8.42 7.52 1xbfB1 LYS 105 HA -0.01 0.16 0.92 -0.75 4.32 4.64 1xbfB1 LYS 105 HB2 -0.01 0.09 -0.02 -0.04 1.87 1.88 1xbfB1 LYS 105 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.72 1xbfB1 LYS 105 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.40 1xbfB1 LYS 105 HG3 -0.01 0.10 -0.23 -0.04 1.46 1.28 1xbfB1 LYS 105 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 1xbfB1 LYS 105 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1xbfB1 LYS 105 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.88 1xbfB1 LYS 105 HE3 -0.02 0.05 0.01 -0.04 2.99 2.98 1xbfB1 LEU 106 H -0.01 0.10 0.09 -0.55 8.37 8.00 1xbfB1 LEU 106 HA -0.00 0.21 0.47 -0.75 4.35 4.27 1xbfB1 LEU 106 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.64 1xbfB1 LEU 106 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 1xbfB1 LEU 106 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 1xbfB1 LEU 106 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 1xbfB1 LEU 106 HD23 0.01 0.02 -0.19 -0.04 0.89 0.69 1xbfB1 LYS 107 H -0.00 0.72 0.25 -0.55 8.42 8.83 1xbfB1 LYS 107 HA -0.01 0.10 0.57 -0.75 4.32 4.23 1xbfB1 LYS 107 HB2 -0.00 0.03 0.04 -0.04 1.87 1.89 1xbfB1 LYS 107 HB3 0.00 -0.08 0.23 -0.04 1.79 1.90 1xbfB1 LYS 107 HG2 -0.00 -0.04 -0.07 -0.04 1.46 1.31 1xbfB1 LYS 107 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1xbfB1 LYS 107 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 1xbfB1 LYS 107 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1xbfB1 LYS 107 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.91 1xbfB1 LYS 107 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1xbfB1 LEU 108 H -0.02 0.42 0.11 -0.55 8.37 8.33 1xbfB1 LEU 108 HA -0.00 0.12 0.86 -0.75 4.35 4.57 1xbfB1 LEU 108 HB2 -0.03 0.06 -0.01 -0.04 1.64 1.62 1xbfB1 LEU 108 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.59 1xbfB1 LEU 108 HG -0.01 -0.07 -0.43 -0.04 1.64 1.09 1xbfB1 LEU 108 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1xbfB1 LEU 108 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.70 1xbfB1 GLY 109 H 0.01 0.07 0.12 -0.55 8.43 8.08 1xbfB1 GLY 109 HA2 -0.04 0.14 0.48 -0.51 4.01 4.08 1xbfB1 GLY 109 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 1xbfB1 THR 110 H -0.17 0.13 0.15 -0.55 8.28 7.85 1xbfB1 THR 110 HA -0.30 0.17 0.32 -0.75 4.39 3.83 1xbfB1 THR 110 HB -0.90 0.04 0.06 -0.04 4.32 3.47 1xbfB1 THR 110 HG23 -0.25 0.02 0.09 -0.04 1.22 1.04 1xbfB1 TRP 111 H -0.10 0.02 -0.24 -0.55 7.97 7.10 1xbfB1 TRP 111 HA 0.02 0.24 0.75 -0.75 4.62 4.88 1xbfB1 TRP 111 HB2 0.03 0.03 -0.01 -0.04 3.23 3.24 1xbfB1 TRP 111 HB3 0.03 -0.14 0.17 -0.04 3.23 3.24 1xbfB1 TRP 111 HD1 0.02 0.02 -0.00 -0.04 7.22 7.22 1xbfB1 TRP 111 HE1 0.01 0.04 -0.01 -0.04 10.20 10.20 1xbfB1 TRP 111 HE3 0.02 -0.06 -0.01 -0.04 7.59 7.50 1xbfB1 TRP 111 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 1xbfB1 TRP 111 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.10 1xbfB1 TRP 111 HH2 0.01 0.03 -0.02 -0.04 7.19 7.17 1xbfB1 GLN 112 H 0.05 0.40 -0.41 -0.55 8.47 7.96 1xbfB1 GLN 112 HA 0.13 0.16 0.56 -0.75 4.36 4.46 1xbfB1 GLN 112 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1xbfB1 GLN 112 HB3 0.04 0.05 -0.15 -0.04 2.02 1.92 1xbfB1 GLN 112 HG2 0.10 0.06 -0.15 -0.04 2.40 2.37 1xbfB1 GLN 112 HG3 0.10 -0.13 -0.10 -0.04 2.39 2.22 1xbfB1 GLN 112 HE21 0.05 0.07 -0.00 -0.04 6.97 7.04 1xbfB1 GLN 112 HE22 0.07 0.04 -0.07 -0.04 7.69 7.68 1xbfB1 GLY 113 H 0.06 0.59 0.30 -0.55 8.43 8.84 1xbfB1 GLY 113 HA2 -0.12 0.13 0.85 -0.51 4.01 4.36 1xbfB1 GLY 113 HA3 -0.23 0.03 0.25 -0.51 4.01 3.55 1xbfB1 ILE 114 H -0.20 0.05 0.16 -0.55 8.25 7.71 1xbfB1 ILE 114 HA -0.08 0.25 0.81 -0.75 4.18 4.41 1xbfB1 ILE 114 HB -0.10 -0.16 -0.00 -0.04 1.89 1.59 1xbfB1 ILE 114 HG12 -0.02 0.09 -0.13 -0.04 1.49 1.38 1xbfB1 ILE 114 HG13 -0.06 -0.09 -0.10 -0.04 1.21 0.91 1xbfB1 ILE 114 HG23 -0.02 0.03 -0.19 -0.04 0.93 0.71 1xbfB1 ILE 114 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.74 1xbfB1 TYR 115 H 0.04 0.96 0.39 -0.55 8.29 9.12 1xbfB1 TYR 115 HA -0.01 0.19 1.13 -0.75 4.56 5.12 1xbfB1 TYR 115 HB2 -0.17 0.03 -0.11 -0.04 3.06 2.77 1xbfB1 TYR 115 HB3 -0.30 0.00 -0.28 -0.04 2.98 2.36 1xbfB1 TYR 115 HD2 0.12 -0.03 -0.51 -0.04 7.15 6.69 1xbfB1 TYR 115 HE2 0.13 0.03 -0.31 -0.04 6.85 6.67 1xbfB1 PHE 116 H 0.18 0.65 0.33 -0.55 8.34 8.94 1xbfB1 PHE 116 HA -0.14 0.30 0.84 -0.75 4.62 4.86 1xbfB1 PHE 116 HB2 -0.08 -0.01 0.04 -0.04 3.15 3.05 1xbfB1 PHE 116 HB3 -0.09 -0.09 0.20 -0.04 3.06 3.03 1xbfB1 PHE 116 HD2 -0.13 -0.06 -0.20 -0.04 7.28 6.85 1xbfB1 PHE 116 HE2 -0.14 0.07 -0.08 -0.04 7.38 7.19 1xbfB1 PHE 116 HZ -0.39 -0.04 -0.09 -0.04 7.32 6.76 1xbfB1 THR 117 H -0.64 0.77 0.11 -0.55 8.28 7.97 1xbfB1 THR 117 HA -0.66 0.13 0.92 -0.75 4.39 4.02 1xbfB1 THR 117 HB -1.03 0.04 -0.16 -0.04 4.32 3.13 1xbfB1 THR 117 HG23 -1.03 0.01 -0.32 -0.04 1.22 -0.17 1xbfB1 GLU 118 H -0.24 0.51 0.26 -0.55 8.60 8.59 1xbfB1 GLU 118 HA -0.23 0.06 0.67 -0.75 4.29 4.03 1xbfB1 GLU 118 HB2 0.15 -0.03 0.01 -0.04 2.09 2.18 1xbfB1 GLU 118 HB3 -0.04 -0.01 0.15 -0.04 1.99 2.05 1xbfB1 GLU 118 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 1xbfB1 GLU 118 HG3 -0.03 0.15 -0.36 -0.04 2.34 2.06 1xbfB1 PHE 119 H -0.10 0.39 0.38 -0.55 8.34 8.45 1xbfB1 PHE 119 HA 0.01 0.10 1.00 -0.75 4.62 4.97 1xbfB1 PHE 119 HB2 -0.14 0.20 0.04 -0.04 3.15 3.21 1xbfB1 PHE 119 HB3 -0.08 -0.08 0.13 -0.04 3.06 2.99 1xbfB1 PHE 119 HD2 -0.05 0.01 -0.22 -0.04 7.28 6.98 1xbfB1 PHE 119 HE2 0.01 0.03 -0.28 -0.04 7.38 7.10 1xbfB1 PHE 119 HZ 0.03 -0.02 -0.22 -0.04 7.32 7.07 1xbfB1 ASP 120 H -0.01 -0.10 0.07 -0.55 8.40 7.82 1xbfB1 ASP 120 HA 0.05 0.18 0.75 -0.75 4.63 4.85 1xbfB1 ASP 120 HB2 -0.09 0.01 -0.15 -0.04 2.71 2.44 1xbfB1 ASP 120 HB3 -0.05 -0.09 0.09 -0.04 2.70 2.61 1xbfB1 GLY 121 H 0.02 0.57 0.08 -0.55 8.43 8.55 1xbfB1 GLY 121 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 1xbfB1 GLY 121 HA3 -0.00 0.05 0.05 -0.51 4.01 3.60 1xbfB1 PRO 122 HA -0.01 -0.11 0.07 -0.51 4.44 3.87 1xbfB1 PRO 122 HB2 -0.01 -0.00 0.04 -0.04 2.28 2.26 1xbfB1 PRO 122 HB3 -0.01 0.24 0.19 -0.04 2.02 2.40 1xbfB1 PRO 122 HG2 0.00 -0.04 0.15 -0.04 2.03 2.10 1xbfB1 PRO 122 HG3 0.00 -0.04 0.10 -0.04 2.03 2.05 1xbfB1 PRO 122 HD2 0.01 0.07 0.39 -0.04 3.68 4.11 1xbfB1 PRO 122 HD3 0.01 0.09 0.06 -0.04 3.65 3.76 1xbfB1 ARG 123 H -0.04 0.10 0.17 -0.55 8.46 8.15 1xbfB1 ARG 123 HA -0.01 0.18 0.71 -0.75 4.34 4.47 1xbfB1 ARG 123 HB2 -0.04 -0.08 -0.13 -0.04 1.90 1.60 1xbfB1 ARG 123 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.75 1xbfB1 ARG 123 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 1xbfB1 ARG 123 HG3 -0.01 0.00 -0.56 -0.04 1.67 1.06 1xbfB1 ARG 123 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.22 1xbfB1 ARG 123 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1xbfB1 ASP 124 H -0.00 0.18 0.13 -0.55 8.40 8.16 1xbfB1 ASP 124 HA -0.03 0.13 0.79 -0.75 4.63 4.76 1xbfB1 ASP 124 HB2 0.03 -0.02 0.22 -0.04 2.71 2.90 1xbfB1 ASP 124 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 1xbfB1 ARG 125 H -0.11 0.76 0.43 -0.55 8.46 8.99 1xbfB1 ARG 125 HA 0.01 0.20 0.94 -0.75 4.34 4.73 1xbfB1 ARG 125 HB2 -0.44 -0.04 -0.02 -0.04 1.90 1.35 1xbfB1 ARG 125 HB3 -0.33 0.03 0.07 -0.04 1.80 1.53 1xbfB1 ARG 125 HG2 -0.18 0.04 -0.26 -0.04 1.67 1.24 1xbfB1 ARG 125 HG3 -0.13 -0.04 -0.13 -0.04 1.67 1.33 1xbfB1 ARG 125 HD2 -1.14 0.03 -0.10 -0.04 3.22 1.97 1xbfB1 ARG 125 HD3 -0.21 0.02 -0.45 -0.04 3.22 2.54 1xbfB1 LYS 126 H 0.53 0.25 0.22 -0.55 8.42 8.86 1xbfB1 LYS 126 HA 0.07 0.33 0.95 -0.75 4.32 4.92 1xbfB1 LYS 126 HB2 0.07 -0.03 -0.01 -0.04 1.87 1.87 1xbfB1 LYS 126 HB3 0.15 0.01 0.00 -0.04 1.79 1.91 1xbfB1 LYS 126 HG2 0.12 0.03 -0.10 -0.04 1.46 1.47 1xbfB1 LYS 126 HG3 0.14 -0.04 -0.43 -0.04 1.46 1.09 1xbfB1 LYS 126 HD2 0.14 -0.00 -0.08 -0.04 1.69 1.70 1xbfB1 LYS 126 HD3 0.25 0.01 -0.09 -0.04 1.68 1.81 1xbfB1 LYS 126 HE2 0.09 0.00 -0.10 -0.04 2.99 2.94 1xbfB1 LYS 126 HE3 0.10 -0.01 -0.06 -0.04 2.99 2.98 1xbfB1 VAL 127 H 0.14 0.45 0.33 -0.55 8.24 8.61 1xbfB1 VAL 127 HA 0.04 0.25 0.88 -0.75 4.13 4.54 1xbfB1 VAL 127 HB 0.19 -0.08 -0.01 -0.04 2.12 2.18 1xbfB1 VAL 127 HG13 0.17 0.02 -0.11 -0.04 0.97 1.01 1xbfB1 VAL 127 HG23 0.05 0.02 -0.29 -0.04 0.95 0.69 1xbfB1 PHE 128 H 0.07 0.74 0.38 -0.55 8.34 8.98 1xbfB1 PHE 128 HA 0.11 0.26 1.08 -0.75 4.62 5.32 1xbfB1 PHE 128 HB2 0.17 -0.06 0.11 -0.04 3.15 3.33 1xbfB1 PHE 128 HB3 0.05 0.04 -0.03 -0.04 3.06 3.08 1xbfB1 PHE 128 HD2 0.02 0.03 -0.17 -0.04 7.28 7.11 1xbfB1 PHE 128 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.26 1xbfB1 PHE 128 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 1xbfB1 VAL 129 H 0.21 0.81 0.34 -0.55 8.24 9.05 1xbfB1 VAL 129 HA 0.17 0.33 1.08 -0.75 4.13 4.96 1xbfB1 VAL 129 HB 0.21 -0.03 0.14 -0.04 2.12 2.39 1xbfB1 VAL 129 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.87 1xbfB1 VAL 129 HG23 0.27 -0.00 -0.26 -0.04 0.95 0.92 1xbfB1 LYS 130 H 0.10 0.73 0.29 -0.55 8.42 8.99 1xbfB1 LYS 130 HA 0.03 0.14 0.95 -0.75 4.32 4.69 1xbfB1 LYS 130 HB2 0.02 0.01 -0.04 -0.04 1.87 1.83 1xbfB1 LYS 130 HB3 0.05 -0.00 0.16 -0.04 1.79 1.96 1xbfB1 LYS 130 HG2 0.00 -0.03 -0.08 -0.04 1.46 1.31 1xbfB1 LYS 130 HG3 0.01 -0.01 -0.37 -0.04 1.46 1.05 1xbfB1 LYS 130 HD2 -0.01 0.08 0.05 -0.04 1.69 1.76 1xbfB1 LYS 130 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 1xbfB1 LYS 130 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.83 1xbfB1 LYS 130 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1xbfB1 ILE 131 H 0.02 0.25 0.12 -0.55 8.25 8.09 1xbfB1 ILE 131 HA 0.03 0.12 0.82 -0.75 4.18 4.39 1xbfB1 ILE 131 HB 0.02 0.02 0.12 -0.04 1.89 2.01 1xbfB1 ILE 131 HG12 0.04 -0.05 -0.18 -0.04 1.49 1.26 1xbfB1 ILE 131 HG13 0.03 0.13 -0.20 -0.04 1.21 1.14 1xbfB1 ILE 131 HG23 0.02 0.01 -0.19 -0.04 0.93 0.72 1xbfB1 ILE 131 HD13 0.04 0.00 -0.19 -0.04 0.88 0.69 1xbfB1 ILE 132 H 0.02 0.25 0.21 -0.55 8.25 8.18 1xbfB1 ILE 132 HA 0.01 0.17 0.91 -0.75 4.18 4.51 1xbfB1 ILE 132 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1xbfB1 ILE 132 HG12 0.00 0.03 -0.16 -0.04 1.49 1.33 1xbfB1 ILE 132 HG13 0.02 -0.02 -0.35 -0.04 1.21 0.82 1xbfB1 ILE 132 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 1xbfB1 ILE 132 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1xbfB1 LEU 133 H 0.00 0.12 0.07 -0.55 8.37 8.03 1xbfB1 LEU 133 HA 0.01 0.29 0.94 -0.75 4.35 4.84 1xbfB1 LEU 133 HB2 0.00 0.05 0.12 -0.04 1.64 1.77 1xbfB1 LEU 133 HB3 0.00 0.02 -0.13 -0.04 1.64 1.49 1xbfB1 LEU 133 HG -0.00 -0.01 0.08 -0.04 1.64 1.66 1xbfB1 LEU 133 HD13 -0.00 0.00 0.01 -0.04 0.93 0.91 1xbfB1 LEU 133 HD23 -0.00 -0.00 0.03 -0.04 0.89 0.88