============================================================================= 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 2 0.900 31.332 11.839 24.848 -99.200 -91.000 PHE 21 1.000 31.672 4.422 13.837 -99.200 -91.000 HIS 39 0.900 13.822 -11.656 14.082 -99.200 -91.000 TYR 49 0.840 17.179 -8.615 22.275 -99.200 -91.000 TRP 64 1.040 29.414 -12.610 26.015 -99.200 -91.000 TRP6 64 1.020 30.559 -11.661 27.860 -99.200 -91.000 TYR 77 0.840 8.345 1.648 22.264 -99.200 -91.000 HIS 83 0.900 31.181 -0.777 21.352 -99.200 -91.000 PHE 87 1.000 31.437 -7.199 9.449 -99.200 -91.000 PHE 96 1.000 29.211 -0.191 26.217 -99.200 -91.000 PHE 107 1.000 8.479 6.893 22.934 -99.200 -91.000 HIS 110 0.900 16.937 8.040 23.875 -99.200 -91.000 HIS 118 0.900 22.816 13.940 18.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1oB1 GLN 44 HA 0.06 -0.06 0.17 -0.75 4.36 3.78 1l1oB1 GLN 44 HB2 0.12 -0.06 0.14 -0.04 2.15 2.31 1l1oB1 GLN 44 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 1l1oB1 GLN 44 HG2 0.11 0.02 0.07 -0.04 2.40 2.55 1l1oB1 GLN 44 HG3 0.24 0.09 0.11 -0.04 2.39 2.78 1l1oB1 GLN 44 HE21 0.03 0.01 0.04 -0.04 6.97 7.02 1l1oB1 GLN 44 HE22 0.12 0.03 0.04 -0.04 7.69 7.84 1l1oB1 HIS 45 H 0.36 0.04 0.11 -0.55 8.41 8.37 1l1oB1 HIS 45 HA 0.03 0.01 0.35 -0.75 4.63 4.26 1l1oB1 HIS 45 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 1l1oB1 HIS 45 HB3 0.01 -0.02 0.14 -0.04 3.20 3.29 1l1oB1 HIS 45 HD2 -0.01 0.00 -0.13 -0.04 6.97 6.79 1l1oB1 HIS 45 HE1 0.03 0.01 0.03 -0.04 7.75 7.78 1l1oB1 ILE 46 H 0.03 0.13 0.15 -0.55 8.25 8.01 1l1oB1 ILE 46 HA -0.16 0.19 0.82 -0.75 4.18 4.27 1l1oB1 ILE 46 HB 0.03 0.13 -0.11 -0.04 1.89 1.90 1l1oB1 ILE 46 HG12 0.01 0.01 -0.54 -0.04 1.49 0.93 1l1oB1 ILE 46 HG13 0.02 -0.04 -0.27 -0.04 1.21 0.88 1l1oB1 ILE 46 HG23 0.04 -0.02 0.09 -0.04 0.93 1.00 1l1oB1 ILE 46 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 1l1oB1 VAL 47 H -0.10 0.58 0.16 -0.55 8.24 8.33 1l1oB1 VAL 47 HA -0.01 0.21 0.86 -0.75 4.13 4.44 1l1oB1 VAL 47 HB -0.05 0.08 0.16 -0.04 2.12 2.27 1l1oB1 VAL 47 HG13 -0.10 -0.02 -0.30 -0.04 0.97 0.51 1l1oB1 VAL 47 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 1l1oB1 PRO 48 HA 0.17 -0.00 0.55 -0.51 4.44 4.65 1l1oB1 PRO 48 HB2 -0.17 0.00 -0.12 -0.04 2.28 1.96 1l1oB1 PRO 48 HB3 0.04 -0.02 0.03 -0.04 2.02 2.04 1l1oB1 PRO 48 HG2 -0.01 0.05 0.15 -0.04 2.03 2.18 1l1oB1 PRO 48 HG3 -0.02 0.06 0.00 -0.04 2.03 2.02 1l1oB1 PRO 48 HD2 -0.03 0.08 0.26 -0.04 3.68 3.95 1l1oB1 PRO 48 HD3 0.01 0.21 0.26 -0.04 3.65 4.10 1l1oB1 CYS 49 H 0.22 0.55 0.33 -0.55 8.50 9.05 1l1oB1 CYS 49 HA 0.17 0.18 0.89 -0.75 4.58 5.06 1l1oB1 CYS 49 HB2 0.08 0.04 -0.09 -0.04 2.97 2.95 1l1oB1 CYS 49 HB3 0.08 -0.15 0.14 -0.04 2.97 3.00 1l1oB1 THR 50 H 0.02 0.22 0.21 -0.55 8.28 8.18 1l1oB1 THR 50 HA 0.09 0.22 0.91 -0.75 4.39 4.85 1l1oB1 THR 50 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 1l1oB1 THR 50 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1l1oB1 ILE 51 H 0.03 0.15 0.12 -0.55 8.25 7.99 1l1oB1 ILE 51 HA -0.01 0.15 0.28 -0.75 4.18 3.85 1l1oB1 ILE 51 HB 0.00 -0.12 0.08 -0.04 1.89 1.81 1l1oB1 ILE 51 HG12 -0.02 0.07 -0.03 -0.04 1.49 1.47 1l1oB1 ILE 51 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.11 1l1oB1 ILE 51 HG23 -0.01 0.08 -0.28 -0.04 0.93 0.68 1l1oB1 ILE 51 HD13 -0.01 0.00 0.01 -0.04 0.88 0.85 1l1oB1 SER 52 H 0.00 0.03 -0.17 -0.55 8.46 7.77 1l1oB1 SER 52 HA -0.01 0.07 0.26 -0.75 4.49 4.05 1l1oB1 SER 52 HB2 -0.01 0.08 0.04 -0.04 3.95 4.01 1l1oB1 SER 52 HB3 -0.00 0.19 -0.01 -0.04 3.93 4.06 1l1oB1 GLN 53 H -0.03 -0.02 -0.44 -0.55 8.47 7.43 1l1oB1 GLN 53 HA -0.04 0.07 0.44 -0.75 4.36 4.08 1l1oB1 GLN 53 HB2 -0.05 -0.00 0.10 -0.04 2.15 2.16 1l1oB1 GLN 53 HB3 -0.06 0.05 0.01 -0.04 2.02 1.98 1l1oB1 GLN 53 HG2 -0.18 0.05 0.00 -0.04 2.40 2.24 1l1oB1 GLN 53 HG3 -0.11 -0.10 -0.00 -0.04 2.39 2.14 1l1oB1 GLN 53 HE21 -1.46 0.09 0.01 -0.04 6.97 5.56 1l1oB1 GLN 53 HE22 -0.69 0.02 -0.01 -0.04 7.69 6.97 1l1oB1 LEU 54 H -0.02 0.37 -0.06 -0.55 8.37 8.11 1l1oB1 LEU 54 HA -0.08 0.03 0.39 -0.75 4.35 3.94 1l1oB1 LEU 54 HB2 -0.04 0.01 0.14 -0.04 1.64 1.71 1l1oB1 LEU 54 HB3 -0.10 -0.01 -0.09 -0.04 1.64 1.40 1l1oB1 LEU 54 HG -0.02 0.04 -0.08 -0.04 1.64 1.54 1l1oB1 LEU 54 HD13 -0.05 -0.03 -0.22 -0.04 0.93 0.59 1l1oB1 LEU 54 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.64 1l1oB1 LEU 55 H -0.03 0.38 -0.09 -0.55 8.37 8.08 1l1oB1 LEU 55 HA -0.03 -0.01 0.33 -0.75 4.35 3.89 1l1oB1 LEU 55 HB2 -0.01 0.13 0.06 -0.04 1.64 1.78 1l1oB1 LEU 55 HB3 -0.01 -0.03 0.01 -0.04 1.64 1.57 1l1oB1 LEU 55 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 1l1oB1 LEU 55 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1l1oB1 LEU 55 HD23 -0.02 0.00 0.00 -0.04 0.89 0.84 1l1oB1 SER 56 H -0.02 0.27 -0.53 -0.55 8.46 7.64 1l1oB1 SER 56 HA 0.01 0.01 0.52 -0.75 4.49 4.27 1l1oB1 SER 56 HB2 0.00 -0.12 0.11 -0.04 3.95 3.90 1l1oB1 SER 56 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1l1oB1 ALA 57 H -0.03 0.64 -0.07 -0.55 8.40 8.39 1l1oB1 ALA 57 HA 0.05 0.21 0.68 -0.75 4.34 4.52 1l1oB1 ALA 57 HB3 -0.05 -0.05 0.04 -0.04 1.41 1.31 1l1oB1 THR 58 H 0.13 0.33 0.46 -0.55 8.28 8.65 1l1oB1 THR 58 HA 0.16 0.25 1.02 -0.75 4.39 5.07 1l1oB1 THR 58 HB 0.07 -0.13 0.09 -0.04 4.32 4.30 1l1oB1 THR 58 HG23 0.06 0.06 -0.01 -0.04 1.22 1.28 1l1oB1 LEU 59 H 0.10 0.13 0.12 -0.55 8.37 8.17 1l1oB1 LEU 59 HA -0.14 0.66 1.01 -0.75 4.35 5.13 1l1oB1 LEU 59 HB2 -0.25 -0.11 0.26 -0.04 1.64 1.50 1l1oB1 LEU 59 HB3 -0.52 0.10 0.08 -0.04 1.64 1.25 1l1oB1 LEU 59 HG -0.01 -0.06 0.06 -0.04 1.64 1.60 1l1oB1 LEU 59 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1l1oB1 LEU 59 HD23 0.18 -0.01 0.08 -0.04 0.89 1.10 1l1oB1 VAL 60 H 0.02 0.15 -0.31 -0.55 8.24 7.54 1l1oB1 VAL 60 HA -0.01 -0.02 0.38 -0.75 4.13 3.73 1l1oB1 VAL 60 HB 0.02 0.04 0.00 -0.04 2.12 2.14 1l1oB1 VAL 60 HG13 0.00 0.00 -0.22 -0.04 0.97 0.71 1l1oB1 VAL 60 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 1l1oB1 ASP 61 H -0.02 0.07 0.18 -0.55 8.40 8.08 1l1oB1 ASP 61 HA -0.03 -0.02 0.33 -0.75 4.63 4.15 1l1oB1 ASP 61 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1l1oB1 ASP 61 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 1l1oB1 GLU 62 H -0.07 0.12 -0.06 -0.55 8.60 8.04 1l1oB1 GLU 62 HA -0.16 0.03 0.32 -0.75 4.29 3.73 1l1oB1 GLU 62 HB2 -0.05 -0.09 0.02 -0.04 2.09 1.92 1l1oB1 GLU 62 HB3 -0.05 0.10 0.05 -0.04 1.99 2.05 1l1oB1 GLU 62 HG2 -0.04 -0.04 0.08 -0.04 2.34 2.29 1l1oB1 GLU 62 HG3 -0.09 0.05 0.12 -0.04 2.34 2.38 1l1oB1 VAL 63 H -0.19 0.22 -0.40 -0.55 8.24 7.33 1l1oB1 VAL 63 HA -0.11 0.12 0.58 -0.75 4.13 3.96 1l1oB1 VAL 63 HB -0.02 0.07 -0.08 -0.04 2.12 2.05 1l1oB1 VAL 63 HG13 0.05 -0.18 0.11 -0.04 0.97 0.91 1l1oB1 VAL 63 HG23 -0.02 0.09 -0.23 -0.04 0.95 0.74 1l1oB1 PHE 64 H 0.12 0.17 0.14 -0.55 8.34 8.22 1l1oB1 PHE 64 HA 0.03 0.39 1.03 -0.75 4.62 5.32 1l1oB1 PHE 64 HB2 0.04 0.12 0.10 -0.04 3.15 3.38 1l1oB1 PHE 64 HB3 0.04 -0.04 0.00 -0.04 3.06 3.02 1l1oB1 PHE 64 HD2 0.05 0.07 -0.16 -0.04 7.28 7.20 1l1oB1 PHE 64 HE2 0.05 0.06 -0.15 -0.04 7.38 7.30 1l1oB1 PHE 64 HZ 0.05 -0.18 -0.06 -0.04 7.32 7.08 1l1oB1 ARG 65 H 0.24 0.53 0.38 -0.55 8.46 9.06 1l1oB1 ARG 65 HA 0.12 0.47 1.13 -0.75 4.34 5.31 1l1oB1 ARG 65 HB2 0.09 -0.11 0.06 -0.04 1.90 1.90 1l1oB1 ARG 65 HB3 0.07 0.27 -0.06 -0.04 1.80 2.04 1l1oB1 ARG 65 HG2 0.07 -0.02 -0.59 -0.04 1.67 1.09 1l1oB1 ARG 65 HG3 0.09 0.00 -0.55 -0.04 1.67 1.17 1l1oB1 ARG 65 HD2 0.05 -0.07 -0.16 -0.04 3.22 3.00 1l1oB1 ARG 65 HD3 0.05 0.03 -0.12 -0.04 3.22 3.14 1l1oB1 ILE 66 H 0.09 0.67 0.13 -0.55 8.25 8.59 1l1oB1 ILE 66 HA 0.06 0.17 0.83 -0.75 4.18 4.49 1l1oB1 ILE 66 HB 0.17 -0.04 0.18 -0.04 1.89 2.15 1l1oB1 ILE 66 HG12 0.04 0.12 -0.14 -0.04 1.49 1.47 1l1oB1 ILE 66 HG13 0.09 0.00 -0.17 -0.04 1.21 1.09 1l1oB1 ILE 66 HG23 0.03 0.01 -0.00 -0.04 0.93 0.93 1l1oB1 ILE 66 HD13 0.17 -0.03 -0.14 -0.04 0.88 0.83 1l1oB1 GLY 67 H 0.05 0.21 -0.07 -0.55 8.43 8.08 1l1oB1 GLY 67 HA2 0.04 0.04 0.31 -0.51 4.01 3.88 1l1oB1 GLY 67 HA3 0.05 0.08 0.54 -0.51 4.01 4.17 1l1oB1 ASN 68 H 0.04 0.17 0.16 -0.55 8.53 8.36 1l1oB1 ASN 68 HA 0.04 0.12 0.56 -0.75 4.76 4.72 1l1oB1 ASN 68 HB2 0.03 0.06 0.12 -0.04 2.88 3.05 1l1oB1 ASN 68 HB3 0.02 0.00 0.19 -0.04 2.79 2.97 1l1oB1 ASN 68 HD21 0.02 -0.03 0.01 -0.04 7.03 6.99 1l1oB1 ASN 68 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 1l1oB1 VAL 69 H 0.06 0.28 -0.82 -0.55 8.24 7.21 1l1oB1 VAL 69 HA 0.04 0.19 0.95 -0.75 4.13 4.56 1l1oB1 VAL 69 HB 0.09 0.14 0.13 -0.04 2.12 2.44 1l1oB1 VAL 69 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.61 1l1oB1 VAL 69 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.83 1l1oB1 GLU 70 H 0.06 0.15 0.17 -0.55 8.60 8.44 1l1oB1 GLU 70 HA 0.11 0.38 0.73 -0.75 4.29 4.76 1l1oB1 GLU 70 HB2 0.11 -0.05 0.14 -0.04 2.09 2.25 1l1oB1 GLU 70 HB3 0.09 0.00 0.09 -0.04 1.99 2.13 1l1oB1 GLU 70 HG2 0.05 0.02 -0.04 -0.04 2.34 2.33 1l1oB1 GLU 70 HG3 0.04 0.01 0.13 -0.04 2.34 2.48 1l1oB1 ILE 71 H 0.16 0.69 0.27 -0.55 8.25 8.82 1l1oB1 ILE 71 HA 0.08 0.20 1.15 -0.75 4.18 4.86 1l1oB1 ILE 71 HB 0.01 0.02 -0.14 -0.04 1.89 1.75 1l1oB1 ILE 71 HG12 0.05 -0.02 -0.20 -0.04 1.49 1.28 1l1oB1 ILE 71 HG13 0.08 -0.00 -0.01 -0.04 1.21 1.24 1l1oB1 ILE 71 HG23 0.06 0.00 -0.30 -0.04 0.93 0.65 1l1oB1 ILE 71 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.55 1l1oB1 SER 72 H -0.01 0.17 0.09 -0.55 8.46 8.16 1l1oB1 SER 72 HA 0.14 0.15 0.81 -0.75 4.49 4.84 1l1oB1 SER 72 HB2 0.06 0.02 0.09 -0.04 3.95 4.08 1l1oB1 SER 72 HB3 0.08 0.01 0.02 -0.04 3.93 3.99 1l1oB1 GLN 73 H -0.03 0.20 0.24 -0.55 8.47 8.34 1l1oB1 GLN 73 HA -0.02 0.23 0.73 -0.75 4.36 4.55 1l1oB1 GLN 73 HB2 -0.01 -0.08 0.14 -0.04 2.15 2.16 1l1oB1 GLN 73 HB3 0.12 -0.06 0.13 -0.04 2.02 2.18 1l1oB1 GLN 73 HG2 0.19 -0.07 0.04 -0.04 2.40 2.51 1l1oB1 GLN 73 HG3 0.02 0.21 0.09 -0.04 2.39 2.68 1l1oB1 GLN 73 HE21 0.32 -0.04 -0.01 -0.04 6.97 7.20 1l1oB1 GLN 73 HE22 1.21 -0.06 0.01 -0.04 7.69 8.82 1l1oB1 VAL 74 H -0.11 0.67 0.44 -0.55 8.24 8.69 1l1oB1 VAL 74 HA -0.02 0.16 0.81 -0.75 4.13 4.32 1l1oB1 VAL 74 HB -0.00 0.07 0.03 -0.04 2.12 2.18 1l1oB1 VAL 74 HG13 -0.03 -0.00 -0.46 -0.04 0.97 0.44 1l1oB1 VAL 74 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 1l1oB1 THR 75 H 0.06 0.45 0.20 -0.55 8.28 8.44 1l1oB1 THR 75 HA -0.02 0.52 1.21 -0.75 4.39 5.35 1l1oB1 THR 75 HB 0.01 -0.08 0.03 -0.04 4.32 4.24 1l1oB1 THR 75 HG23 0.04 -0.02 -0.15 -0.04 1.22 1.05 1l1oB1 ILE 76 H -0.11 0.44 0.31 -0.55 8.25 8.34 1l1oB1 ILE 76 HA 0.02 0.19 0.55 -0.75 4.18 4.19 1l1oB1 ILE 76 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 1l1oB1 ILE 76 HG12 -0.06 0.03 -0.21 -0.04 1.49 1.20 1l1oB1 ILE 76 HG13 -0.07 0.01 -0.71 -0.04 1.21 0.41 1l1oB1 ILE 76 HG23 0.01 0.01 -0.45 -0.04 0.93 0.45 1l1oB1 ILE 76 HD13 -0.03 -0.02 -0.27 -0.04 0.88 0.52 1l1oB1 VAL 77 H -0.18 0.25 0.24 -0.55 8.24 8.00 1l1oB1 VAL 77 HA -0.11 0.34 1.03 -0.75 4.13 4.65 1l1oB1 VAL 77 HB 0.07 -0.02 0.10 -0.04 2.12 2.24 1l1oB1 VAL 77 HG13 0.22 -0.01 -0.13 -0.04 0.97 1.01 1l1oB1 VAL 77 HG23 -0.52 -0.02 -0.14 -0.04 0.95 0.23 1l1oB1 GLY 78 H -0.02 0.55 0.34 -0.55 8.43 8.76 1l1oB1 GLY 78 HA2 0.01 0.03 0.54 -0.51 4.01 4.07 1l1oB1 GLY 78 HA3 -0.07 -0.00 0.10 -0.51 4.01 3.52 1l1oB1 ILE 79 H -0.32 0.81 0.39 -0.55 8.25 8.58 1l1oB1 ILE 79 HA -0.68 0.24 0.79 -0.75 4.18 3.77 1l1oB1 ILE 79 HB -1.36 -0.02 -0.03 -0.04 1.89 0.44 1l1oB1 ILE 79 HG12 -0.30 0.03 -0.17 -0.04 1.49 1.02 1l1oB1 ILE 79 HG13 -0.62 -0.03 -0.37 -0.04 1.21 0.15 1l1oB1 ILE 79 HG23 -0.23 0.02 -0.03 -0.04 0.93 0.66 1l1oB1 ILE 79 HD13 -0.14 0.02 -0.09 -0.04 0.88 0.63 1l1oB1 ILE 80 H -0.24 0.29 0.11 -0.55 8.25 7.85 1l1oB1 ILE 80 HA -0.09 0.11 0.72 -0.75 4.18 4.17 1l1oB1 ILE 80 HB -0.14 0.06 0.21 -0.04 1.89 1.98 1l1oB1 ILE 80 HG12 -0.22 0.02 -0.09 -0.04 1.49 1.17 1l1oB1 ILE 80 HG13 -0.19 -0.07 -0.13 -0.04 1.21 0.77 1l1oB1 ILE 80 HG23 0.03 0.01 -0.27 -0.04 0.93 0.66 1l1oB1 ILE 80 HD13 -0.39 0.05 -0.08 -0.04 0.88 0.41 1l1oB1 ARG 81 H -0.01 0.65 0.45 -0.55 8.46 9.00 1l1oB1 ARG 81 HA -0.02 0.06 0.83 -0.75 4.34 4.45 1l1oB1 ARG 81 HB2 0.03 0.12 0.13 -0.04 1.90 2.14 1l1oB1 ARG 81 HB3 0.02 -0.03 0.08 -0.04 1.80 1.83 1l1oB1 ARG 81 HG2 -0.06 0.04 0.02 -0.04 1.67 1.64 1l1oB1 ARG 81 HG3 -0.02 -0.03 0.00 -0.04 1.67 1.58 1l1oB1 ARG 81 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 1l1oB1 ARG 81 HD3 -0.06 -0.02 -0.12 -0.04 3.22 2.97 1l1oB1 HIS 82 H 0.12 0.29 0.27 -0.55 8.41 8.55 1l1oB1 HIS 82 HA 0.02 0.16 0.76 -0.75 4.63 4.82 1l1oB1 HIS 82 HB2 0.00 0.05 -0.20 -0.04 3.26 3.08 1l1oB1 HIS 82 HB3 0.01 -0.12 0.09 -0.04 3.20 3.15 1l1oB1 HIS 82 HD2 -0.01 0.06 -0.43 -0.04 6.97 6.55 1l1oB1 HIS 82 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 1l1oB1 ALA 83 H -0.33 0.27 0.13 -0.55 8.40 7.92 1l1oB1 ALA 83 HA 0.01 0.19 0.73 -0.75 4.34 4.51 1l1oB1 ALA 83 HB3 0.07 0.02 -0.14 -0.04 1.41 1.32 1l1oB1 GLU 84 H -0.10 0.41 0.14 -0.55 8.60 8.50 1l1oB1 GLU 84 HA -0.02 0.16 0.92 -0.75 4.29 4.59 1l1oB1 GLU 84 HB2 0.07 0.14 0.10 -0.04 2.09 2.36 1l1oB1 GLU 84 HB3 0.01 -0.06 -0.06 -0.04 1.99 1.85 1l1oB1 GLU 84 HG2 0.09 -0.00 0.10 -0.04 2.34 2.48 1l1oB1 GLU 84 HG3 0.49 0.02 -0.10 -0.04 2.34 2.71 1l1oB1 LYS 85 H -0.04 0.14 0.15 -0.55 8.42 8.12 1l1oB1 LYS 85 HA -0.09 0.06 0.45 -0.75 4.32 3.98 1l1oB1 LYS 85 HB2 -0.03 -0.07 0.16 -0.04 1.87 1.89 1l1oB1 LYS 85 HB3 -0.03 0.21 -0.02 -0.04 1.79 1.92 1l1oB1 LYS 85 HG2 -0.04 0.03 -0.03 -0.04 1.46 1.37 1l1oB1 LYS 85 HG3 -0.06 -0.05 -0.07 -0.04 1.46 1.25 1l1oB1 LYS 85 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 1l1oB1 LYS 85 HD3 -0.03 0.06 -0.00 -0.04 1.68 1.67 1l1oB1 LYS 85 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.90 1l1oB1 LYS 85 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1l1oB1 ALA 86 H -0.02 -0.06 0.01 -0.55 8.40 7.78 1l1oB1 ALA 86 HA -0.01 -0.02 0.27 -0.75 4.34 3.83 1l1oB1 ALA 86 HB3 -0.01 0.20 0.09 -0.04 1.41 1.65 1l1oB1 PRO 87 HA 0.01 0.28 0.88 -0.51 4.44 5.10 1l1oB1 PRO 87 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1l1oB1 PRO 87 HB3 0.01 0.02 -0.12 -0.04 2.02 1.89 1l1oB1 PRO 87 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 1l1oB1 PRO 87 HG3 0.01 0.03 -0.00 -0.04 2.03 2.02 1l1oB1 PRO 87 HD2 0.01 -0.06 0.29 -0.04 3.68 3.87 1l1oB1 PRO 87 HD3 0.00 0.09 0.14 -0.04 3.65 3.84 1l1oB1 THR 88 H 0.03 0.10 0.22 -0.55 8.28 8.08 1l1oB1 THR 88 HA 0.09 0.18 0.68 -0.75 4.39 4.58 1l1oB1 THR 88 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 1l1oB1 THR 88 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 1l1oB1 ASN 89 H 0.04 0.34 0.07 -0.55 8.53 8.43 1l1oB1 ASN 89 HA 0.09 -0.17 0.60 -0.75 4.76 4.52 1l1oB1 ASN 89 HB2 0.11 0.29 -0.29 -0.04 2.88 2.94 1l1oB1 ASN 89 HB3 0.19 0.07 -0.06 -0.04 2.79 2.95 1l1oB1 ASN 89 HD21 0.01 -0.03 -0.19 -0.04 7.03 6.78 1l1oB1 ASN 89 HD22 0.07 0.02 -0.24 -0.04 7.74 7.55 1l1oB1 ILE 90 H -0.01 0.51 0.28 -0.55 8.25 8.48 1l1oB1 ILE 90 HA -0.13 0.36 0.95 -0.75 4.18 4.60 1l1oB1 ILE 90 HB -0.39 -0.07 0.01 -0.04 1.89 1.40 1l1oB1 ILE 90 HG12 -0.08 0.02 -0.11 -0.04 1.49 1.27 1l1oB1 ILE 90 HG13 -0.05 0.04 0.01 -0.04 1.21 1.17 1l1oB1 ILE 90 HG23 -0.41 -0.03 -0.04 -0.04 0.93 0.41 1l1oB1 ILE 90 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.63 1l1oB1 VAL 91 H -0.21 0.78 0.26 -0.55 8.24 8.52 1l1oB1 VAL 91 HA -0.06 0.30 1.07 -0.75 4.13 4.69 1l1oB1 VAL 91 HB -0.04 -0.04 -0.01 -0.04 2.12 1.99 1l1oB1 VAL 91 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.68 1l1oB1 VAL 91 HG23 -0.01 0.00 -0.27 -0.04 0.95 0.63 1l1oB1 TYR 92 H 0.08 0.82 0.31 -0.55 8.29 8.94 1l1oB1 TYR 92 HA 0.06 0.34 1.00 -0.75 4.56 5.20 1l1oB1 TYR 92 HB2 -0.01 0.02 0.16 -0.04 3.06 3.19 1l1oB1 TYR 92 HB3 -0.01 -0.03 -0.02 -0.04 2.98 2.88 1l1oB1 TYR 92 HD2 -0.01 0.07 -0.08 -0.04 7.15 7.09 1l1oB1 TYR 92 HE2 -0.02 0.12 -0.05 -0.04 6.85 6.86 1l1oB1 LYS 93 H 0.18 0.47 0.29 -0.55 8.42 8.80 1l1oB1 LYS 93 HA 0.03 0.22 0.71 -0.75 4.32 4.53 1l1oB1 LYS 93 HB2 0.09 -0.16 0.22 -0.04 1.87 1.99 1l1oB1 LYS 93 HB3 0.01 0.03 -0.05 -0.04 1.79 1.74 1l1oB1 LYS 93 HG2 -0.05 0.02 -0.09 -0.04 1.46 1.30 1l1oB1 LYS 93 HG3 -0.12 -0.02 -0.04 -0.04 1.46 1.25 1l1oB1 LYS 93 HD2 -0.05 0.04 -0.12 -0.04 1.69 1.52 1l1oB1 LYS 93 HD3 -0.03 0.02 -0.15 -0.04 1.68 1.48 1l1oB1 LYS 93 HE2 -0.18 0.00 -0.12 -0.04 2.99 2.65 1l1oB1 LYS 93 HE3 -0.18 -0.02 -0.07 -0.04 2.99 2.68 1l1oB1 ILE 94 H 0.01 0.74 0.13 -0.55 8.25 8.59 1l1oB1 ILE 94 HA -0.05 0.19 0.99 -0.75 4.18 4.55 1l1oB1 ILE 94 HB -0.03 0.07 -0.05 -0.04 1.89 1.84 1l1oB1 ILE 94 HG12 -0.12 0.01 -0.30 -0.04 1.49 1.05 1l1oB1 ILE 94 HG13 -0.04 -0.02 -0.28 -0.04 1.21 0.84 1l1oB1 ILE 94 HG23 -0.07 -0.04 -0.41 -0.04 0.93 0.37 1l1oB1 ILE 94 HD13 -0.14 0.01 -0.25 -0.04 0.88 0.46 1l1oB1 ASP 95 H -0.10 0.76 0.34 -0.55 8.40 8.85 1l1oB1 ASP 95 HA -0.03 0.17 1.11 -0.75 4.63 5.13 1l1oB1 ASP 95 HB2 -0.04 0.07 0.02 -0.04 2.71 2.72 1l1oB1 ASP 95 HB3 -0.08 -0.01 0.17 -0.04 2.70 2.74 1l1oB1 ASP 96 H 0.00 0.19 0.16 -0.55 8.40 8.21 1l1oB1 ASP 96 HA 0.06 0.23 0.99 -0.75 4.63 5.15 1l1oB1 ASP 96 HB2 0.12 0.10 0.33 -0.04 2.71 3.22 1l1oB1 ASP 96 HB3 0.05 0.15 0.12 -0.04 2.70 2.97 1l1oB1 MET 97 H 0.02 0.10 -0.09 -0.55 8.47 7.95 1l1oB1 MET 97 HA 0.02 0.07 0.34 -0.75 4.52 4.20 1l1oB1 MET 97 HB2 0.09 0.01 -0.42 -0.04 2.15 1.79 1l1oB1 MET 97 HB3 0.06 0.06 0.10 -0.04 2.03 2.20 1l1oB1 MET 97 HG2 0.06 0.02 -0.01 -0.04 2.63 2.66 1l1oB1 MET 97 HG3 0.03 0.02 0.07 -0.04 2.56 2.64 1l1oB1 MET 97 HE3 0.08 -0.01 -0.23 -0.04 2.10 1.89 1l1oB1 THR 98 H 0.04 0.07 -0.70 -0.55 8.28 7.14 1l1oB1 THR 98 HA 0.02 0.21 0.46 -0.75 4.39 4.33 1l1oB1 THR 98 HB 0.01 0.05 0.18 -0.04 4.32 4.52 1l1oB1 THR 98 HG23 0.04 0.05 0.09 -0.04 1.22 1.36 1l1oB1 ALA 99 H 0.01 0.53 -0.17 -0.55 8.40 8.23 1l1oB1 ALA 99 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1l1oB1 ALA 99 HB3 -0.00 0.02 -0.11 -0.04 1.41 1.28 1l1oB1 ALA 100 H -0.00 0.12 0.08 -0.55 8.40 8.05 1l1oB1 ALA 100 HA -0.00 0.07 0.41 -0.75 4.34 4.06 1l1oB1 ALA 100 HB3 -0.01 0.02 0.06 -0.04 1.41 1.45 1l1oB1 PRO 101 HA -0.01 0.07 0.44 -0.51 4.44 4.43 1l1oB1 PRO 101 HB2 -0.01 0.03 -0.26 -0.04 2.28 2.00 1l1oB1 PRO 101 HB3 -0.02 -0.06 -0.28 -0.04 2.02 1.63 1l1oB1 PRO 101 HG2 -0.01 0.05 0.05 -0.04 2.03 2.07 1l1oB1 PRO 101 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 1l1oB1 PRO 101 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1l1oB1 PRO 101 HD3 -0.01 0.10 0.12 -0.04 3.65 3.83 1l1oB1 MET 102 H -0.01 0.41 0.27 -0.55 8.47 8.59 1l1oB1 MET 102 HA -0.01 0.17 0.71 -0.75 4.52 4.63 1l1oB1 MET 102 HB2 -0.02 -0.08 0.07 -0.04 2.15 2.08 1l1oB1 MET 102 HB3 -0.02 0.01 -0.15 -0.04 2.03 1.83 1l1oB1 MET 102 HG2 -0.02 0.07 0.04 -0.04 2.63 2.69 1l1oB1 MET 102 HG3 -0.02 -0.01 -0.05 -0.04 2.56 2.44 1l1oB1 MET 102 HE3 -0.06 0.01 -0.28 -0.04 2.10 1.73 1l1oB1 ASP 103 H -0.00 0.20 0.21 -0.55 8.40 8.26 1l1oB1 ASP 103 HA 0.01 0.16 0.69 -0.75 4.63 4.74 1l1oB1 ASP 103 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 1l1oB1 ASP 103 HB3 0.01 0.03 -0.10 -0.04 2.70 2.60 1l1oB1 VAL 104 H 0.06 1.04 0.40 -0.55 8.24 9.19 1l1oB1 VAL 104 HA 0.01 0.28 1.02 -0.75 4.13 4.68 1l1oB1 VAL 104 HB 0.02 0.03 -0.07 -0.04 2.12 2.05 1l1oB1 VAL 104 HG13 -0.01 0.00 -0.31 -0.04 0.97 0.62 1l1oB1 VAL 104 HG23 0.14 0.01 -0.05 -0.04 0.95 1.02 1l1oB1 ARG 105 H 0.02 0.60 0.30 -0.55 8.46 8.83 1l1oB1 ARG 105 HA 0.04 0.45 1.13 -0.75 4.34 5.21 1l1oB1 ARG 105 HB2 0.03 -0.03 -0.09 -0.04 1.90 1.77 1l1oB1 ARG 105 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 1l1oB1 ARG 105 HG2 0.01 -0.08 -0.14 -0.04 1.67 1.42 1l1oB1 ARG 105 HG3 0.00 0.06 0.10 -0.04 1.67 1.79 1l1oB1 ARG 105 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1l1oB1 ARG 105 HD3 -0.00 -0.00 -0.13 -0.04 3.22 3.05 1l1oB1 GLN 106 H 0.06 0.47 0.31 -0.55 8.47 8.77 1l1oB1 GLN 106 HA 0.14 0.10 0.87 -0.75 4.36 4.72 1l1oB1 GLN 106 HB2 0.11 0.16 0.10 -0.04 2.15 2.48 1l1oB1 GLN 106 HB3 0.11 0.01 -0.05 -0.04 2.02 2.05 1l1oB1 GLN 106 HG2 0.18 -0.05 -0.03 -0.04 2.40 2.47 1l1oB1 GLN 106 HG3 0.06 -0.12 -0.09 -0.04 2.39 2.19 1l1oB1 GLN 106 HE21 0.08 0.01 -0.02 -0.04 6.97 7.00 1l1oB1 GLN 106 HE22 0.19 -0.07 -0.04 -0.04 7.69 7.73 1l1oB1 TRP 107 H 0.33 0.16 0.15 -0.55 7.97 8.07 1l1oB1 TRP 107 HA 0.01 0.11 0.68 -0.75 4.62 4.67 1l1oB1 TRP 107 HB2 0.02 -0.01 0.13 -0.04 3.23 3.33 1l1oB1 TRP 107 HB3 0.04 -0.03 0.20 -0.04 3.23 3.40 1l1oB1 TRP 107 HD1 0.00 0.21 0.23 -0.04 7.22 7.62 1l1oB1 TRP 107 HE1 0.00 -0.04 0.04 -0.04 10.20 10.16 1l1oB1 TRP 107 HE3 0.04 -0.00 0.03 -0.04 7.59 7.61 1l1oB1 TRP 107 HZ2 0.01 -0.04 -0.03 -0.04 7.44 7.34 1l1oB1 TRP 107 HZ3 0.01 -0.02 -0.00 -0.04 7.13 7.08 1l1oB1 TRP 107 HH2 0.01 -0.03 -0.02 -0.04 7.19 7.10 1l1oB1 VAL 108 H 0.16 0.30 0.30 -0.55 8.24 8.45 1l1oB1 VAL 108 HA -0.29 0.16 0.83 -0.75 4.13 4.08 1l1oB1 VAL 108 HB -0.05 -0.04 -0.05 -0.04 2.12 1.94 1l1oB1 VAL 108 HG13 0.03 0.02 -0.47 -0.04 0.97 0.51 1l1oB1 VAL 108 HG23 -0.07 0.03 0.06 -0.04 0.95 0.93 1l1oB1 ASP 109 H -0.14 0.20 0.17 -0.55 8.40 8.08 1l1oB1 ASP 109 HA 0.06 0.22 0.93 -0.75 4.63 5.07 1l1oB1 ASP 109 HB2 -0.15 -0.01 0.06 -0.04 2.71 2.57 1l1oB1 ASP 109 HB3 -0.03 -0.07 -0.01 -0.04 2.70 2.55 1l1oB1 THR 110 H 0.06 0.18 0.02 -0.55 8.28 7.98 1l1oB1 THR 110 HA 0.00 0.12 0.72 -0.75 4.39 4.48 1l1oB1 THR 110 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1l1oB1 THR 110 HG23 0.01 0.01 -0.36 -0.04 1.22 0.84 1l1oB1 ASP 111 H 0.01 0.12 0.03 -0.55 8.40 8.01 1l1oB1 ASP 111 HA 0.01 0.17 0.41 -0.75 4.63 4.47 1l1oB1 ASP 111 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 1l1oB1 ASP 111 HB3 0.03 0.12 -0.22 -0.04 2.70 2.60 1l1oB1 ASN 117 HA -0.03 -0.05 0.20 -0.75 4.76 4.12 1l1oB1 ASN 117 HB2 -0.02 -0.02 0.12 -0.04 2.88 2.92 1l1oB1 ASN 117 HB3 -0.03 -0.03 -0.02 -0.04 2.79 2.67 1l1oB1 ASN 117 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1l1oB1 ASN 117 HD22 -0.02 -0.04 0.09 -0.04 7.74 7.74 1l1oB1 THR 118 H -0.02 0.10 0.04 -0.55 8.28 7.85 1l1oB1 THR 118 HA -0.00 0.16 0.67 -0.75 4.39 4.47 1l1oB1 THR 118 HB 0.00 0.01 0.05 -0.04 4.32 4.34 1l1oB1 THR 118 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 1l1oB1 VAL 119 H 0.01 0.30 0.03 -0.55 8.24 8.03 1l1oB1 VAL 119 HA 0.13 0.09 0.60 -0.75 4.13 4.19 1l1oB1 VAL 119 HB -0.01 0.03 0.01 -0.04 2.12 2.11 1l1oB1 VAL 119 HG13 0.07 0.01 -0.38 -0.04 0.97 0.63 1l1oB1 VAL 119 HG23 -0.12 -0.02 -0.21 -0.04 0.95 0.55 1l1oB1 VAL 120 H 0.33 0.10 0.12 -0.55 8.24 8.24 1l1oB1 VAL 120 HA 0.03 0.06 0.40 -0.75 4.13 3.87 1l1oB1 VAL 120 HB -0.25 -0.08 0.10 -0.04 2.12 1.85 1l1oB1 VAL 120 HG13 -0.09 0.07 -0.12 -0.04 0.97 0.78 1l1oB1 VAL 120 HG23 -0.06 0.00 0.05 -0.04 0.95 0.90 1l1oB1 PRO 121 HA 0.02 0.04 0.29 -0.51 4.44 4.27 1l1oB1 PRO 121 HB2 -0.01 0.14 0.00 -0.04 2.28 2.37 1l1oB1 PRO 121 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 1l1oB1 PRO 121 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 1l1oB1 PRO 121 HG3 0.00 0.04 0.12 -0.04 2.03 2.15 1l1oB1 PRO 121 HD2 -0.02 0.05 0.08 -0.04 3.68 3.76 1l1oB1 PRO 121 HD3 0.00 0.10 0.24 -0.04 3.65 3.95 1l1oB1 PRO 122 HA -0.03 0.09 0.49 -0.51 4.44 4.48 1l1oB1 PRO 122 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 1l1oB1 PRO 122 HB3 -0.03 0.09 -0.01 -0.04 2.02 2.03 1l1oB1 PRO 122 HG2 -0.07 0.02 0.02 -0.04 2.03 1.97 1l1oB1 PRO 122 HG3 -0.03 -0.02 -0.16 -0.04 2.03 1.77 1l1oB1 PRO 122 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1l1oB1 PRO 122 HD3 -0.01 0.13 0.10 -0.04 3.65 3.83 1l1oB1 GLU 123 H -0.07 0.85 0.36 -0.55 8.60 9.19 1l1oB1 GLU 123 HA -0.09 -0.06 0.32 -0.75 4.29 3.71 1l1oB1 GLU 123 HB2 -0.03 0.11 -0.44 -0.04 2.09 1.69 1l1oB1 GLU 123 HB3 -0.02 -0.02 0.28 -0.04 1.99 2.20 1l1oB1 GLU 123 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.32 1l1oB1 GLU 123 HG3 -0.04 -0.02 0.08 -0.04 2.34 2.31 1l1oB1 THR 124 H -0.12 0.12 -0.07 -0.55 8.28 7.66 1l1oB1 THR 124 HA -0.02 0.12 1.01 -0.75 4.39 4.74 1l1oB1 THR 124 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 1l1oB1 THR 124 HG23 -0.04 0.12 -0.41 -0.04 1.22 0.85 1l1oB1 TYR 125 H 0.13 0.14 0.16 -0.55 8.29 8.17 1l1oB1 TYR 125 HA -0.11 0.30 0.62 -0.75 4.56 4.61 1l1oB1 TYR 125 HB2 -0.10 0.00 0.14 -0.04 3.06 3.07 1l1oB1 TYR 125 HB3 -0.09 -0.05 -0.04 -0.04 2.98 2.75 1l1oB1 TYR 125 HD2 -0.18 0.02 -0.06 -0.04 7.15 6.89 1l1oB1 TYR 125 HE2 -0.30 0.02 -0.08 -0.04 6.85 6.45 1l1oB1 VAL 126 H -0.06 0.58 0.42 -0.55 8.24 8.63 1l1oB1 VAL 126 HA -0.02 -0.01 0.79 -0.75 4.13 4.14 1l1oB1 VAL 126 HB -0.12 0.13 -0.21 -0.04 2.12 1.89 1l1oB1 VAL 126 HG13 -0.16 0.04 -0.28 -0.04 0.97 0.54 1l1oB1 VAL 126 HG23 -0.18 -0.00 -0.20 -0.04 0.95 0.52 1l1oB1 LYS 127 H -0.03 0.46 0.17 -0.55 8.42 8.48 1l1oB1 LYS 127 HA -0.10 0.12 0.86 -0.75 4.32 4.45 1l1oB1 LYS 127 HB2 -0.03 -0.07 0.04 -0.04 1.87 1.77 1l1oB1 LYS 127 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1l1oB1 LYS 127 HG2 -0.04 -0.02 -0.15 -0.04 1.46 1.22 1l1oB1 LYS 127 HG3 -0.13 0.04 0.03 -0.04 1.46 1.37 1l1oB1 LYS 127 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.58 1l1oB1 LYS 127 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1l1oB1 LYS 127 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1l1oB1 LYS 127 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 1l1oB1 VAL 128 H -0.09 0.23 0.17 -0.55 8.24 8.00 1l1oB1 VAL 128 HA -0.04 0.15 0.65 -0.75 4.13 4.13 1l1oB1 VAL 128 HB -0.07 -0.07 -0.01 -0.04 2.12 1.92 1l1oB1 VAL 128 HG13 -0.06 0.05 -0.25 -0.04 0.97 0.66 1l1oB1 VAL 128 HG23 -0.09 -0.00 -0.36 -0.04 0.95 0.45 1l1oB1 ALA 129 H 0.01 0.14 0.11 -0.55 8.40 8.10 1l1oB1 ALA 129 HA -0.03 0.26 0.87 -0.75 4.34 4.69 1l1oB1 ALA 129 HB3 0.10 -0.02 0.08 -0.04 1.41 1.53 1l1oB1 GLY 130 H -0.28 0.30 0.33 -0.55 8.43 8.24 1l1oB1 GLY 130 HA2 -1.56 -0.17 0.49 -0.51 4.01 2.26 1l1oB1 GLY 130 HA3 -0.43 0.26 0.81 -0.51 4.01 4.14 1l1oB1 HIS 131 H -0.61 0.60 0.41 -0.55 8.41 8.27 1l1oB1 HIS 131 HA -0.20 0.27 1.19 -0.75 4.63 5.13 1l1oB1 HIS 131 HB2 -0.01 0.20 0.10 -0.04 3.26 3.51 1l1oB1 HIS 131 HB3 -0.15 -0.10 -0.18 -0.04 3.20 2.72 1l1oB1 HIS 131 HD2 0.10 0.21 -0.20 -0.04 6.97 7.04 1l1oB1 HIS 131 HE1 0.21 -0.03 -0.05 -0.04 7.75 7.84 1l1oB1 LEU 132 H 0.01 0.39 0.20 -0.55 8.37 8.43 1l1oB1 LEU 132 HA -0.13 0.10 0.67 -0.75 4.35 4.24 1l1oB1 LEU 132 HB2 -0.20 -0.03 -0.01 -0.04 1.64 1.36 1l1oB1 LEU 132 HB3 -0.32 0.08 0.08 -0.04 1.64 1.43 1l1oB1 LEU 132 HG -0.47 -0.02 -0.30 -0.04 1.64 0.81 1l1oB1 LEU 132 HD13 -0.19 0.01 -0.14 -0.04 0.93 0.57 1l1oB1 LEU 132 HD23 -1.14 0.02 -0.12 -0.04 0.89 -0.39 1l1oB1 ARG 133 H -0.03 0.56 0.27 -0.55 8.46 8.71 1l1oB1 ARG 133 HA 0.30 0.18 1.00 -0.75 4.34 5.07 1l1oB1 ARG 133 HB2 -0.01 0.01 -0.17 -0.04 1.90 1.68 1l1oB1 ARG 133 HB3 0.06 -0.07 -0.01 -0.04 1.80 1.75 1l1oB1 ARG 133 HG2 0.18 0.06 -0.02 -0.04 1.67 1.85 1l1oB1 ARG 133 HG3 0.11 -0.03 -0.10 -0.04 1.67 1.61 1l1oB1 ARG 133 HD2 0.02 -0.05 -0.17 -0.04 3.22 2.98 1l1oB1 ARG 133 HD3 0.16 0.01 -0.47 -0.04 3.22 2.87 1l1oB1 SER 134 H 0.48 0.20 0.08 -0.55 8.46 8.68 1l1oB1 SER 134 HA 0.20 0.29 0.81 -0.75 4.49 5.03 1l1oB1 SER 134 HB2 0.69 0.06 -0.02 -0.04 3.95 4.64 1l1oB1 SER 134 HB3 0.33 -0.03 0.11 -0.04 3.93 4.29 1l1oB1 PHE 135 H 0.15 0.67 0.11 -0.55 8.34 8.72 1l1oB1 PHE 135 HA 0.04 0.05 0.68 -0.75 4.62 4.64 1l1oB1 PHE 135 HB2 0.04 0.10 -0.12 -0.04 3.15 3.12 1l1oB1 PHE 135 HB3 0.04 0.04 -0.19 -0.04 3.06 2.91 1l1oB1 PHE 135 HD2 0.02 0.01 -0.05 -0.04 7.28 7.21 1l1oB1 PHE 135 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1l1oB1 PHE 135 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 1l1oB1 GLN 136 H -0.27 0.22 0.14 -0.55 8.47 8.01 1l1oB1 GLN 136 HA -0.35 0.04 0.34 -0.75 4.36 3.65 1l1oB1 GLN 136 HB2 -0.57 0.27 0.51 -0.04 2.15 2.31 1l1oB1 GLN 136 HB3 -0.33 -0.01 0.26 -0.04 2.02 1.89 1l1oB1 GLN 136 HG2 -2.69 -0.05 -0.28 -0.04 2.40 -0.66 1l1oB1 GLN 136 HG3 -0.69 0.02 -0.01 -0.04 2.39 1.66 1l1oB1 GLN 136 HE21 -0.04 -0.00 0.00 -0.04 6.97 6.89 1l1oB1 GLN 136 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1l1oB1 ASN 137 H -0.10 -0.03 -0.31 -0.55 8.53 7.54 1l1oB1 ASN 137 HA 0.00 0.01 0.23 -0.75 4.76 4.26 1l1oB1 ASN 137 HB2 -0.05 -0.08 -0.35 -0.04 2.88 2.36 1l1oB1 ASN 137 HB3 -0.04 0.15 0.23 -0.04 2.79 3.08 1l1oB1 ASN 137 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1l1oB1 ASN 137 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1l1oB1 LYS 138 H -0.10 0.14 -0.71 -0.55 8.42 7.21 1l1oB1 LYS 138 HA -0.00 0.08 0.48 -0.75 4.32 4.12 1l1oB1 LYS 138 HB2 0.00 0.09 -0.00 -0.04 1.87 1.92 1l1oB1 LYS 138 HB3 0.01 0.00 0.05 -0.04 1.79 1.81 1l1oB1 LYS 138 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 1l1oB1 LYS 138 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 1l1oB1 LYS 138 HD2 -0.08 -0.15 -0.26 -0.04 1.69 1.16 1l1oB1 LYS 138 HD3 -0.17 -0.01 -0.07 -0.04 1.68 1.39 1l1oB1 LYS 138 HE2 -0.06 -0.06 0.01 -0.04 2.99 2.84 1l1oB1 LYS 138 HE3 -0.05 -0.04 -0.00 -0.04 2.99 2.85 1l1oB1 LYS 139 H 0.01 0.14 0.16 -0.55 8.42 8.18 1l1oB1 LYS 139 HA 0.06 0.26 1.01 -0.75 4.32 4.89 1l1oB1 LYS 139 HB2 -0.02 -0.07 0.03 -0.04 1.87 1.77 1l1oB1 LYS 139 HB3 -0.05 0.01 -0.09 -0.04 1.79 1.62 1l1oB1 LYS 139 HG2 0.06 -0.03 -0.18 -0.04 1.46 1.26 1l1oB1 LYS 139 HG3 0.03 -0.01 -0.48 -0.04 1.46 0.96 1l1oB1 LYS 139 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1l1oB1 LYS 139 HD3 -0.09 0.01 -0.17 -0.04 1.68 1.39 1l1oB1 LYS 139 HE2 0.06 0.54 0.01 -0.04 2.99 3.56 1l1oB1 LYS 139 HE3 0.17 -0.17 -0.12 -0.04 2.99 2.83 1l1oB1 SER 140 H 0.03 0.58 0.29 -0.55 8.46 8.82 1l1oB1 SER 140 HA 0.00 0.10 0.93 -0.75 4.49 4.76 1l1oB1 SER 140 HB2 0.03 0.02 -0.07 -0.04 3.95 3.89 1l1oB1 SER 140 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1l1oB1 LEU 141 H -0.03 0.77 0.36 -0.55 8.37 8.93 1l1oB1 LEU 141 HA -0.11 0.21 1.05 -0.75 4.35 4.74 1l1oB1 LEU 141 HB2 -0.06 -0.05 -0.13 -0.04 1.64 1.36 1l1oB1 LEU 141 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.51 1l1oB1 LEU 141 HG -0.13 0.04 -0.33 -0.04 1.64 1.18 1l1oB1 LEU 141 HD13 -0.13 0.04 -0.30 -0.04 0.93 0.50 1l1oB1 LEU 141 HD23 -0.07 -0.01 -0.29 -0.04 0.89 0.47 1l1oB1 VAL 142 H -0.27 0.77 0.30 -0.55 8.24 8.49 1l1oB1 VAL 142 HA -0.07 0.25 1.00 -0.75 4.13 4.55 1l1oB1 VAL 142 HB -0.73 -0.01 0.18 -0.04 2.12 1.51 1l1oB1 VAL 142 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 1l1oB1 VAL 142 HG23 -0.11 0.00 -0.10 -0.04 0.95 0.70 1l1oB1 ALA 143 H 0.02 0.62 0.22 -0.55 8.40 8.72 1l1oB1 ALA 143 HA -0.10 0.14 0.92 -0.75 4.34 4.55 1l1oB1 ALA 143 HB3 0.05 0.00 -0.13 -0.04 1.41 1.29 1l1oB1 PHE 144 H -0.22 0.09 0.30 -0.55 8.34 7.96 1l1oB1 PHE 144 HA 0.10 0.01 0.41 -0.75 4.62 4.38 1l1oB1 PHE 144 HB2 0.05 -0.14 -0.09 -0.04 3.15 2.93 1l1oB1 PHE 144 HB3 0.06 -0.01 -0.01 -0.04 3.06 3.06 1l1oB1 PHE 144 HD2 0.10 -0.01 -0.02 -0.04 7.28 7.30 1l1oB1 PHE 144 HE2 0.22 0.03 -0.03 -0.04 7.38 7.56 1l1oB1 PHE 144 HZ 0.09 0.04 -0.07 -0.04 7.32 7.33 1l1oB1 LYS 145 H 0.14 0.27 -0.00 -0.55 8.42 8.28 1l1oB1 LYS 145 HA 0.08 0.33 0.97 -0.75 4.32 4.94 1l1oB1 LYS 145 HB2 0.12 -0.02 -0.19 -0.04 1.87 1.74 1l1oB1 LYS 145 HB3 0.06 -0.12 -0.03 -0.04 1.79 1.66 1l1oB1 LYS 145 HG2 0.03 -0.12 -0.00 -0.04 1.46 1.32 1l1oB1 LYS 145 HG3 0.04 0.15 0.08 -0.04 1.46 1.68 1l1oB1 LYS 145 HD2 0.04 0.04 -0.06 -0.04 1.69 1.68 1l1oB1 LYS 145 HD3 0.05 -0.05 -0.05 -0.04 1.68 1.59 1l1oB1 LYS 145 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1l1oB1 LYS 145 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1l1oB1 ILE 146 H 0.01 0.18 -0.00 -0.55 8.25 7.89 1l1oB1 ILE 146 HA -0.04 0.19 0.67 -0.75 4.18 4.25 1l1oB1 ILE 146 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 1l1oB1 ILE 146 HG12 -0.05 0.05 0.08 -0.04 1.49 1.52 1l1oB1 ILE 146 HG13 0.02 0.02 -0.64 -0.04 1.21 0.57 1l1oB1 ILE 146 HG23 -0.22 0.01 -0.09 -0.04 0.93 0.59 1l1oB1 ILE 146 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1l1oB1 MET 147 H -0.02 0.08 -0.08 -0.55 8.47 7.91 1l1oB1 MET 147 HA -0.02 0.17 0.66 -0.75 4.52 4.57 1l1oB1 MET 147 HB2 -0.00 -0.11 0.13 -0.04 2.15 2.12 1l1oB1 MET 147 HB3 -0.00 0.08 0.04 -0.04 2.03 2.11 1l1oB1 MET 147 HG2 0.01 0.04 -0.00 -0.04 2.63 2.63 1l1oB1 MET 147 HG3 0.01 -0.03 -0.06 -0.04 2.56 2.43 1l1oB1 MET 147 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 1l1oB1 PRO 148 HA -0.05 0.09 0.55 -0.51 4.44 4.53 1l1oB1 PRO 148 HB2 -0.02 -0.04 -0.03 -0.04 2.28 2.15 1l1oB1 PRO 148 HB3 -0.03 0.08 0.08 -0.04 2.02 2.10 1l1oB1 PRO 148 HG2 -0.03 0.02 0.08 -0.04 2.03 2.05 1l1oB1 PRO 148 HG3 -0.07 0.07 0.07 -0.04 2.03 2.06 1l1oB1 PRO 148 HD2 -0.02 0.01 0.24 -0.04 3.68 3.87 1l1oB1 PRO 148 HD3 -0.04 0.45 0.41 -0.04 3.65 4.43 1l1oB1 LEU 149 H 0.02 0.84 0.27 -0.55 8.37 8.95 1l1oB1 LEU 149 HA 0.02 0.03 0.65 -0.75 4.35 4.31 1l1oB1 LEU 149 HB2 0.10 0.08 -0.07 -0.04 1.64 1.71 1l1oB1 LEU 149 HB3 0.05 -0.09 -0.29 -0.04 1.64 1.28 1l1oB1 LEU 149 HG 0.06 -0.01 -0.36 -0.04 1.64 1.28 1l1oB1 LEU 149 HD13 0.15 -0.03 -0.18 -0.04 0.93 0.83 1l1oB1 LEU 149 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 1l1oB1 GLU 150 H 0.02 0.11 0.16 -0.55 8.60 8.35 1l1oB1 GLU 150 HA 0.01 0.15 0.46 -0.75 4.29 4.16 1l1oB1 GLU 150 HB2 0.01 0.01 0.03 -0.04 2.09 2.09 1l1oB1 GLU 150 HB3 0.01 0.10 0.09 -0.04 1.99 2.15 1l1oB1 GLU 150 HG2 0.02 0.15 0.19 -0.04 2.34 2.66 1l1oB1 GLU 150 HG3 0.02 -0.53 0.25 -0.04 2.34 2.04 1l1oB1 ASP 151 H 0.02 0.12 0.11 -0.55 8.40 8.10 1l1oB1 ASP 151 HA 0.01 0.20 0.76 -0.75 4.63 4.85 1l1oB1 ASP 151 HB2 0.01 0.13 0.07 -0.04 2.71 2.88 1l1oB1 ASP 151 HB3 0.02 -0.01 0.21 -0.04 2.70 2.88 1l1oB1 MET 152 H 0.01 0.32 0.10 -0.55 8.47 8.35 1l1oB1 MET 152 HA 0.04 0.07 0.32 -0.75 4.52 4.20 1l1oB1 MET 152 HB2 -0.02 0.11 0.12 -0.04 2.15 2.32 1l1oB1 MET 152 HB3 0.02 0.03 0.02 -0.04 2.03 2.06 1l1oB1 MET 152 HG2 -0.17 0.08 0.04 -0.04 2.63 2.53 1l1oB1 MET 152 HG3 -0.01 -0.08 0.12 -0.04 2.56 2.55 1l1oB1 MET 152 HE3 -0.15 0.02 0.02 -0.04 2.10 1.95 1l1oB1 ASN 153 H 0.03 0.08 -0.63 -0.55 8.53 7.45 1l1oB1 ASN 153 HA 0.01 0.12 0.45 -0.75 4.76 4.58 1l1oB1 ASN 153 HB2 0.01 -0.00 0.04 -0.04 2.88 2.88 1l1oB1 ASN 153 HB3 -0.01 0.04 0.01 -0.04 2.79 2.79 1l1oB1 ASN 153 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1l1oB1 ASN 153 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1l1oB1 GLU 154 H 0.05 0.56 -0.21 -0.55 8.60 8.45 1l1oB1 GLU 154 HA 0.04 0.06 0.30 -0.75 4.29 3.93 1l1oB1 GLU 154 HB2 0.04 -0.02 0.13 -0.04 2.09 2.21 1l1oB1 GLU 154 HB3 0.07 0.04 0.08 -0.04 1.99 2.14 1l1oB1 GLU 154 HG2 0.07 -0.01 -0.21 -0.04 2.34 2.16 1l1oB1 GLU 154 HG3 0.06 -0.00 0.00 -0.04 2.34 2.36 1l1oB1 PHE 155 H 0.20 0.18 -0.32 -0.55 8.34 7.85 1l1oB1 PHE 155 HA 0.06 0.04 0.36 -0.75 4.62 4.32 1l1oB1 PHE 155 HB2 -0.04 -0.01 0.00 -0.04 3.15 3.06 1l1oB1 PHE 155 HB3 -0.13 0.10 0.09 -0.04 3.06 3.08 1l1oB1 PHE 155 HD2 -0.06 0.05 -0.01 -0.04 7.28 7.22 1l1oB1 PHE 155 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.27 1l1oB1 PHE 155 HZ -0.04 0.02 -0.05 -0.04 7.32 7.21 1l1oB1 THR 156 H -0.22 0.28 -0.22 -0.55 8.28 7.57 1l1oB1 THR 156 HA -0.88 0.04 0.45 -0.75 4.39 3.25 1l1oB1 THR 156 HB -0.16 0.12 0.20 -0.04 4.32 4.45 1l1oB1 THR 156 HG23 -0.16 -0.01 -0.10 -0.04 1.22 0.91 1l1oB1 THR 157 H -0.10 0.67 -0.07 -0.55 8.28 8.23 1l1oB1 THR 157 HA -0.08 -0.02 0.22 -0.75 4.39 3.76 1l1oB1 THR 157 HB 0.01 0.13 0.02 -0.04 4.32 4.44 1l1oB1 THR 157 HG23 -0.02 -0.02 0.00 -0.04 1.22 1.14 1l1oB1 HIS 158 H 0.02 0.34 -0.63 -0.55 8.41 7.59 1l1oB1 HIS 158 HA -0.00 0.03 0.41 -0.75 4.63 4.32 1l1oB1 HIS 158 HB2 0.04 0.06 0.08 -0.04 3.26 3.41 1l1oB1 HIS 158 HB3 0.03 0.11 0.15 -0.04 3.20 3.46 1l1oB1 HIS 158 HD2 0.07 0.03 -0.01 -0.04 6.97 7.01 1l1oB1 HIS 158 HE1 0.03 -0.02 -0.15 -0.04 7.75 7.57 1l1oB1 ILE 159 H -0.09 0.46 0.01 -0.55 8.25 8.08 1l1oB1 ILE 159 HA -0.07 -0.00 0.37 -0.75 4.18 3.72 1l1oB1 ILE 159 HB -0.18 0.33 0.28 -0.04 1.89 2.27 1l1oB1 ILE 159 HG12 -0.03 -0.02 0.07 -0.04 1.49 1.47 1l1oB1 ILE 159 HG13 0.00 -0.05 0.12 -0.04 1.21 1.25 1l1oB1 ILE 159 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 1l1oB1 ILE 159 HD13 -0.29 0.04 0.08 -0.04 0.88 0.66 1l1oB1 LEU 160 H -0.11 0.35 -0.26 -0.55 8.37 7.80 1l1oB1 LEU 160 HA -0.06 -0.01 0.32 -0.75 4.35 3.84 1l1oB1 LEU 160 HB2 -0.07 0.11 0.11 -0.04 1.64 1.75 1l1oB1 LEU 160 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.52 1l1oB1 LEU 160 HG -0.08 -0.02 -0.02 -0.04 1.64 1.48 1l1oB1 LEU 160 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1l1oB1 LEU 160 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.80 1l1oB1 GLU 161 H -0.11 0.56 -0.17 -0.55 8.60 8.33 1l1oB1 GLU 161 HA -0.05 -0.02 0.58 -0.75 4.29 4.04 1l1oB1 GLU 161 HB2 -0.20 0.08 0.18 -0.04 2.09 2.12 1l1oB1 GLU 161 HB3 -0.06 -0.06 0.07 -0.04 1.99 1.91 1l1oB1 GLU 161 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 1l1oB1 GLU 161 HG3 -0.04 0.52 0.12 -0.04 2.34 2.89 1l1oB1 VAL 162 H -0.26 0.92 0.07 -0.55 8.24 8.43 1l1oB1 VAL 162 HA -0.01 0.14 0.38 -0.75 4.13 3.90 1l1oB1 VAL 162 HB -0.09 0.06 0.10 -0.04 2.12 2.15 1l1oB1 VAL 162 HG13 0.00 0.01 -0.15 -0.04 0.97 0.79 1l1oB1 VAL 162 HG23 -0.28 0.03 -0.26 -0.04 0.95 0.40 1l1oB1 ILE 163 H -0.05 0.61 -0.09 -0.55 8.25 8.17 1l1oB1 ILE 163 HA 0.01 0.00 0.35 -0.75 4.18 3.79 1l1oB1 ILE 163 HB -0.03 0.09 0.13 -0.04 1.89 2.04 1l1oB1 ILE 163 HG12 -0.02 -0.02 0.01 -0.04 1.49 1.41 1l1oB1 ILE 163 HG13 -0.03 -0.05 -0.00 -0.04 1.21 1.09 1l1oB1 ILE 163 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1l1oB1 ILE 163 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.76 1l1oB1 ASN 164 H -0.02 0.68 -0.02 -0.55 8.53 8.63 1l1oB1 ASN 164 HA 0.00 -0.02 0.37 -0.75 4.76 4.35 1l1oB1 ASN 164 HB2 -0.02 0.04 0.17 -0.04 2.88 3.04 1l1oB1 ASN 164 HB3 -0.02 0.05 0.20 -0.04 2.79 2.98 1l1oB1 ASN 164 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.99 1l1oB1 ASN 164 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.74 1l1oB1 ALA 165 H 0.01 0.63 -0.21 -0.55 8.40 8.28 1l1oB1 ALA 165 HA -0.02 -0.06 0.44 -0.75 4.34 3.94 1l1oB1 ALA 165 HB3 -0.03 0.06 0.23 -0.04 1.41 1.63 1l1oB1 HIS 166 H 0.22 0.58 0.04 -0.55 8.41 8.70 1l1oB1 HIS 166 HA 0.01 0.04 0.45 -0.75 4.63 4.37 1l1oB1 HIS 166 HB2 -0.01 0.04 0.09 -0.04 3.26 3.35 1l1oB1 HIS 166 HB3 0.00 -0.04 0.08 -0.04 3.20 3.20 1l1oB1 HIS 166 HD2 0.01 0.02 0.00 -0.04 6.97 6.96 1l1oB1 HIS 166 HE1 0.00 0.11 0.14 -0.04 7.75 7.96 1l1oB1 MET 167 H 0.06 0.42 -0.43 -0.55 8.47 7.97 1l1oB1 MET 167 HA 0.03 0.03 0.45 -0.75 4.52 4.28 1l1oB1 MET 167 HB2 0.02 0.18 0.14 -0.04 2.15 2.46 1l1oB1 MET 167 HB3 0.01 0.00 0.19 -0.04 2.03 2.19 1l1oB1 MET 167 HG2 0.01 -0.02 -0.06 -0.04 2.63 2.52 1l1oB1 MET 167 HG3 0.01 -0.03 0.02 -0.04 2.56 2.52 1l1oB1 MET 167 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 1l1oB1 VAL 168 H 0.01 0.51 0.11 -0.55 8.24 8.31 1l1oB1 VAL 168 HA 0.00 -0.01 0.33 -0.75 4.13 3.70 1l1oB1 VAL 168 HB -0.01 0.08 0.12 -0.04 2.12 2.28 1l1oB1 VAL 168 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 1l1oB1 VAL 168 HG23 -0.00 0.08 0.12 -0.04 0.95 1.12 1l1oB1 LEU 169 H -0.01 0.57 -0.19 -0.55 8.37 8.19 1l1oB1 LEU 169 HA -0.02 -0.01 0.37 -0.75 4.35 3.93 1l1oB1 LEU 169 HB2 -0.07 0.14 0.12 -0.04 1.64 1.80 1l1oB1 LEU 169 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.51 1l1oB1 LEU 169 HG -0.05 -0.01 0.06 -0.04 1.64 1.60 1l1oB1 LEU 169 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.64 1l1oB1 LEU 169 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.85 1l1oB1 SER 170 H 0.02 0.51 -0.65 -0.55 8.46 7.79 1l1oB1 SER 170 HA 0.02 0.09 0.72 -0.75 4.49 4.57 1l1oB1 SER 170 HB2 0.03 -0.12 0.23 -0.04 3.95 4.04 1l1oB1 SER 170 HB3 0.05 -0.02 0.09 -0.04 3.93 4.01 1l1oB1 LYS 171 H 0.00 0.34 -0.46 -0.55 8.42 7.74 1l1oB1 LYS 171 HA -0.00 0.03 0.18 -0.75 4.32 3.78