============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 -1.121 13.593 2.935 -99.200 -91.000 HIS 16 0.900 -8.726 -4.134 14.881 -99.200 -91.000 PHE 26 1.000 -11.227 -1.880 7.601 -99.200 -91.000 PHE 47 1.000 1.364 -2.133 -3.156 -99.200 -91.000 TYR 51 0.840 0.454 0.831 -8.079 -99.200 -91.000 PHE 55 1.000 -2.065 4.179 -13.246 -99.200 -91.000 HIS 61 0.900 -0.727 16.482 -11.894 -99.200 -91.000 PHE 89 1.000 4.898 -16.286 1.578 -99.200 -91.000 HIS 115 0.900 3.643 2.331 -14.192 -99.200 -91.000 PHE 117 1.000 1.607 13.253 -10.476 -99.200 -91.000 TYR 120 0.840 0.331 3.101 -3.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjoA1 ALA 2 HA -0.08 -0.10 0.22 -0.75 4.34 3.63 2bjoA1 ALA 2 HB3 -0.05 -0.01 -0.07 -0.04 1.41 1.24 2bjoA1 LEU 3 H -0.11 0.09 0.12 -0.55 8.37 7.92 2bjoA1 LEU 3 HA 0.05 0.13 0.63 -0.75 4.35 4.40 2bjoA1 LEU 3 HB2 -0.07 -0.02 0.16 -0.04 1.64 1.66 2bjoA1 LEU 3 HB3 0.20 -0.01 -0.03 -0.04 1.64 1.76 2bjoA1 LEU 3 HG 0.10 -0.00 0.05 -0.04 1.64 1.75 2bjoA1 LEU 3 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 2bjoA1 LEU 3 HD23 0.05 -0.00 0.02 -0.04 0.89 0.91 2bjoA1 PHE 4 H -0.26 0.24 0.09 -0.55 8.34 7.86 2bjoA1 PHE 4 HA 0.00 0.11 0.26 -0.75 4.62 4.24 2bjoA1 PHE 4 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 2bjoA1 PHE 4 HB3 0.01 0.22 0.07 -0.04 3.06 3.31 2bjoA1 PHE 4 HD2 0.01 0.01 -0.41 -0.04 7.28 6.86 2bjoA1 PHE 4 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.26 2bjoA1 PHE 4 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 2bjoA1 THR 5 H 0.19 0.28 0.09 -0.55 8.28 8.28 2bjoA1 THR 5 HA -0.02 0.12 0.77 -0.75 4.39 4.51 2bjoA1 THR 5 HB 0.05 -0.01 0.10 -0.04 4.32 4.41 2bjoA1 THR 5 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 2bjoA1 ALA 6 H 0.11 0.19 0.10 -0.55 8.40 8.25 2bjoA1 ALA 6 HA 0.13 0.09 0.78 -0.75 4.34 4.58 2bjoA1 ALA 6 HB3 0.17 0.01 0.05 -0.04 1.41 1.59 2bjoA1 LYS 7 H 0.06 0.14 0.19 -0.55 8.42 8.26 2bjoA1 LYS 7 HA 0.04 0.23 0.98 -0.75 4.32 4.81 2bjoA1 LYS 7 HB2 0.04 -0.07 0.11 -0.04 1.87 1.90 2bjoA1 LYS 7 HB3 0.03 0.05 -0.00 -0.04 1.79 1.83 2bjoA1 LYS 7 HG2 0.03 0.11 -0.31 -0.04 1.46 1.25 2bjoA1 LYS 7 HG3 0.04 0.03 -0.22 -0.04 1.46 1.27 2bjoA1 LYS 7 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2bjoA1 LYS 7 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 2bjoA1 LYS 7 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2bjoA1 LYS 7 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2bjoA1 VAL 8 H 0.04 0.37 0.17 -0.55 8.24 8.27 2bjoA1 VAL 8 HA 0.04 0.10 0.90 -0.75 4.13 4.42 2bjoA1 VAL 8 HB 0.05 0.02 -0.06 -0.04 2.12 2.08 2bjoA1 VAL 8 HG13 0.05 0.01 -0.37 -0.04 0.97 0.63 2bjoA1 VAL 8 HG23 0.06 -0.03 -0.22 -0.04 0.95 0.72 2bjoA1 THR 9 H 0.04 0.59 0.21 -0.55 8.28 8.57 2bjoA1 THR 9 HA 0.03 0.12 0.81 -0.75 4.39 4.60 2bjoA1 THR 9 HB 0.04 0.06 0.13 -0.04 4.32 4.51 2bjoA1 THR 9 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2bjoA1 ALA 10 H 0.03 0.22 0.17 -0.55 8.40 8.28 2bjoA1 ALA 10 HA 0.05 0.32 1.12 -0.75 4.34 5.07 2bjoA1 ALA 10 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.37 2bjoA1 ARG 11 H 0.08 0.76 0.34 -0.55 8.46 9.09 2bjoA1 ARG 11 HA 0.03 0.11 0.89 -0.75 4.34 4.62 2bjoA1 ARG 11 HB2 0.07 0.03 0.12 -0.04 1.90 2.08 2bjoA1 ARG 11 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 2bjoA1 ARG 11 HG2 0.03 0.01 -0.02 -0.04 1.67 1.65 2bjoA1 ARG 11 HG3 0.05 -0.04 -0.25 -0.04 1.67 1.38 2bjoA1 ARG 11 HD2 0.04 0.02 -0.07 -0.04 3.22 3.17 2bjoA1 ARG 11 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 2bjoA1 GLY 12 H 0.02 0.16 0.13 -0.55 8.43 8.20 2bjoA1 GLY 12 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 2bjoA1 GLY 12 HA3 0.03 0.11 0.14 -0.51 4.01 3.77 2bjoA1 GLY 13 H 0.02 0.10 -0.11 -0.55 8.43 7.89 2bjoA1 GLY 13 HA2 0.01 0.06 0.26 -0.51 4.01 3.82 2bjoA1 GLY 13 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 2bjoA1 ARG 14 H -0.00 0.16 0.16 -0.55 8.46 8.23 2bjoA1 ARG 14 HA -0.01 0.14 0.56 -0.75 4.34 4.27 2bjoA1 ARG 14 HB2 -0.02 0.00 0.11 -0.04 1.90 1.95 2bjoA1 ARG 14 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 2bjoA1 ARG 14 HG2 -0.04 -0.02 -0.03 -0.04 1.67 1.55 2bjoA1 ARG 14 HG3 -0.07 0.01 0.01 -0.04 1.67 1.59 2bjoA1 ARG 14 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.17 2bjoA1 ARG 14 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 2bjoA1 ALA 15 H 0.01 0.14 -0.18 -0.55 8.40 7.83 2bjoA1 ALA 15 HA 0.02 0.32 0.81 -0.75 4.34 4.73 2bjoA1 ALA 15 HB3 0.01 -0.02 0.11 -0.04 1.41 1.48 2bjoA1 GLY 16 H 0.03 0.16 -0.47 -0.55 8.43 7.60 2bjoA1 GLY 16 HA2 0.06 0.11 0.35 -0.51 4.01 4.01 2bjoA1 GLY 16 HA3 0.05 0.11 0.27 -0.51 4.01 3.94 2bjoA1 HIS 17 H 0.12 0.61 0.35 -0.55 8.41 8.95 2bjoA1 HIS 17 HA 0.06 0.18 0.86 -0.75 4.63 4.98 2bjoA1 HIS 17 HB2 0.03 0.09 -0.29 -0.04 3.26 3.05 2bjoA1 HIS 17 HB3 0.02 -0.08 -0.01 -0.04 3.20 3.09 2bjoA1 HIS 17 HD2 0.02 -0.09 -0.44 -0.04 6.97 6.41 2bjoA1 HIS 17 HE1 -0.02 0.01 -0.21 -0.04 7.75 7.49 2bjoA1 ILE 18 H -0.33 0.84 0.34 -0.55 8.25 8.54 2bjoA1 ILE 18 HA 0.05 0.31 1.12 -0.75 4.18 4.91 2bjoA1 ILE 18 HB 0.05 -0.04 -0.15 -0.04 1.89 1.71 2bjoA1 ILE 18 HG12 0.01 0.08 -0.09 -0.04 1.49 1.46 2bjoA1 ILE 18 HG13 0.08 -0.15 0.05 -0.04 1.21 1.15 2bjoA1 ILE 18 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 2bjoA1 ILE 18 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.75 2bjoA1 THR 19 H 0.08 0.55 0.27 -0.55 8.28 8.62 2bjoA1 THR 19 HA 0.04 0.40 0.84 -0.75 4.39 4.91 2bjoA1 THR 19 HB 0.07 -0.05 0.11 -0.04 4.32 4.41 2bjoA1 THR 19 HG23 0.04 0.06 0.06 -0.04 1.22 1.34 2bjoA1 SER 20 H 0.03 0.55 0.23 -0.55 8.46 8.73 2bjoA1 SER 20 HA 0.04 0.11 0.81 -0.75 4.49 4.70 2bjoA1 SER 20 HB2 0.04 0.07 0.22 -0.04 3.95 4.25 2bjoA1 SER 20 HB3 0.06 0.05 0.15 -0.04 3.93 4.14 2bjoA1 ASP 21 H 0.04 0.66 0.35 -0.55 8.40 8.89 2bjoA1 ASP 21 HA 0.02 0.11 0.49 -0.75 4.63 4.50 2bjoA1 ASP 21 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 2bjoA1 ASP 21 HB3 0.03 -0.01 0.13 -0.04 2.70 2.82 2bjoA1 ASP 22 H 0.02 0.00 -0.13 -0.55 8.40 7.75 2bjoA1 ASP 22 HA 0.01 0.24 0.61 -0.75 4.63 4.73 2bjoA1 ASP 22 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 2bjoA1 ASP 22 HB3 0.01 0.04 0.07 -0.04 2.70 2.78 2bjoA1 GLY 23 H 0.01 0.34 -0.50 -0.55 8.43 7.74 2bjoA1 GLY 23 HA2 -0.00 0.12 0.23 -0.51 4.01 3.84 2bjoA1 GLY 23 HA3 -0.01 0.14 0.36 -0.51 4.01 3.99 2bjoA1 VAL 24 H 0.01 -0.03 -0.49 -0.55 8.24 7.18 2bjoA1 VAL 24 HA -0.01 0.12 0.33 -0.75 4.13 3.82 2bjoA1 VAL 24 HB 0.02 -0.13 0.05 -0.04 2.12 2.03 2bjoA1 VAL 24 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 2bjoA1 VAL 24 HG23 0.00 0.03 -0.03 -0.04 0.95 0.92 2bjoA1 LEU 25 H 0.03 -0.09 -0.13 -0.55 8.37 7.64 2bjoA1 LEU 25 HA 0.08 0.23 0.83 -0.75 4.35 4.73 2bjoA1 LEU 25 HB2 0.10 -0.15 0.05 -0.04 1.64 1.60 2bjoA1 LEU 25 HB3 0.27 0.05 -0.08 -0.04 1.64 1.84 2bjoA1 LEU 25 HG 0.09 -0.09 -0.07 -0.04 1.64 1.53 2bjoA1 LEU 25 HD13 0.10 0.00 -0.08 -0.04 0.93 0.91 2bjoA1 LEU 25 HD23 0.19 0.05 -0.16 -0.04 0.89 0.93 2bjoA1 ASP 26 H -0.89 0.21 -0.04 -0.55 8.40 7.14 2bjoA1 ASP 26 HA -0.12 0.27 0.97 -0.75 4.63 5.00 2bjoA1 ASP 26 HB2 -0.11 0.11 -0.33 -0.04 2.71 2.33 2bjoA1 ASP 26 HB3 -0.25 -0.01 0.13 -0.04 2.70 2.52 2bjoA1 PHE 27 H -0.33 0.62 0.29 -0.55 8.34 8.37 2bjoA1 PHE 27 HA -0.13 0.21 1.07 -0.75 4.62 5.02 2bjoA1 PHE 27 HB2 -0.13 -0.09 -0.07 -0.04 3.15 2.81 2bjoA1 PHE 27 HB3 -0.08 0.09 0.09 -0.04 3.06 3.12 2bjoA1 PHE 27 HD2 -0.04 -0.01 -0.09 -0.04 7.28 7.10 2bjoA1 PHE 27 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2bjoA1 PHE 27 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 2bjoA1 ASP 28 H 0.09 0.17 0.23 -0.55 8.40 8.34 2bjoA1 ASP 28 HA 0.06 0.22 0.93 -0.75 4.63 5.08 2bjoA1 ASP 28 HB2 0.09 0.18 0.18 -0.04 2.71 3.12 2bjoA1 ASP 28 HB3 0.08 0.14 0.01 -0.04 2.70 2.90 2bjoA1 ILE 29 H 0.04 0.74 0.03 -0.55 8.25 8.51 2bjoA1 ILE 29 HA -0.01 0.16 0.65 -0.75 4.18 4.23 2bjoA1 ILE 29 HB 0.02 -0.14 -0.15 -0.04 1.89 1.58 2bjoA1 ILE 29 HG12 0.01 -0.02 -0.42 -0.04 1.49 1.02 2bjoA1 ILE 29 HG13 0.01 0.01 -0.21 -0.04 1.21 0.98 2bjoA1 ILE 29 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.84 2bjoA1 ILE 29 HD13 -0.01 -0.02 -0.28 -0.04 0.88 0.53 2bjoA1 VAL 30 H -0.01 0.63 0.21 -0.55 8.24 8.52 2bjoA1 VAL 30 HA 0.01 0.23 0.97 -0.75 4.13 4.59 2bjoA1 VAL 30 HB 0.00 -0.04 -0.10 -0.04 2.12 1.95 2bjoA1 VAL 30 HG13 0.03 -0.01 -0.55 -0.04 0.97 0.39 2bjoA1 VAL 30 HG23 -0.01 0.01 -0.35 -0.04 0.95 0.56 2bjoA1 MET 31 H -0.00 0.09 0.13 -0.55 8.47 8.14 2bjoA1 MET 31 HA -0.02 0.18 0.55 -0.75 4.52 4.47 2bjoA1 MET 31 HB2 -0.00 -0.16 0.00 -0.04 2.15 1.94 2bjoA1 MET 31 HB3 -0.01 0.04 0.12 -0.04 2.03 2.13 2bjoA1 MET 31 HG2 -0.00 0.13 -0.06 -0.04 2.63 2.65 2bjoA1 MET 31 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 2bjoA1 MET 31 HE3 -0.02 0.03 -0.09 -0.04 2.10 1.98 2bjoA1 PRO 32 HA -0.01 0.09 0.50 -0.51 4.44 4.51 2bjoA1 PRO 32 HB2 -0.01 0.02 0.06 -0.04 2.28 2.32 2bjoA1 PRO 32 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2bjoA1 PRO 32 HG2 -0.03 0.07 0.09 -0.04 2.03 2.12 2bjoA1 PRO 32 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2bjoA1 PRO 32 HD2 -0.02 0.11 0.21 -0.04 3.68 3.93 2bjoA1 PRO 32 HD3 -0.04 0.17 0.22 -0.04 3.65 3.97 2bjoA1 ASN 33 H -0.00 0.10 -0.34 -0.55 8.53 7.75 2bjoA1 ASN 33 HA 0.00 0.16 0.69 -0.75 4.76 4.86 2bjoA1 ASN 33 HB2 0.00 0.01 0.14 -0.04 2.88 2.98 2bjoA1 ASN 33 HB3 0.00 0.03 0.03 -0.04 2.79 2.80 2bjoA1 ASN 33 HD21 0.00 0.05 -0.03 -0.04 7.03 7.01 2bjoA1 ASN 33 HD22 0.00 0.02 -0.01 -0.04 7.74 7.72 2bjoA1 ALA 34 H -0.00 0.42 -0.42 -0.55 8.40 7.85 2bjoA1 ALA 34 HA 0.01 0.00 0.22 -0.75 4.34 3.82 2bjoA1 ALA 34 HB3 0.00 0.06 -0.06 -0.04 1.41 1.37 2bjoA1 ALA 35 H 0.00 0.12 -0.12 -0.55 8.40 7.85 2bjoA1 ALA 35 HA 0.01 0.14 0.44 -0.75 4.34 4.17 2bjoA1 ALA 35 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 2bjoA1 ALA 36 H 0.00 0.05 -0.17 -0.55 8.40 7.74 2bjoA1 ALA 36 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2bjoA1 ALA 36 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2bjoA1 ALA 37 H 0.01 0.47 -0.15 -0.55 8.40 8.18 2bjoA1 ALA 37 HA 0.01 0.08 0.55 -0.75 4.34 4.22 2bjoA1 ALA 37 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 2bjoA1 GLY 38 H 0.01 0.39 -0.45 -0.55 8.43 7.83 2bjoA1 GLY 38 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2bjoA1 GLY 38 HA3 0.01 -0.02 0.45 -0.51 4.01 3.94 2bjoA1 GLN 39 H 0.01 0.54 -0.03 -0.55 8.47 8.45 2bjoA1 GLN 39 HA 0.03 0.16 0.80 -0.75 4.36 4.59 2bjoA1 GLN 39 HB2 0.02 -0.14 -0.02 -0.04 2.15 1.97 2bjoA1 GLN 39 HB3 0.03 0.02 0.00 -0.04 2.02 2.03 2bjoA1 GLN 39 HG2 0.02 0.05 -0.21 -0.04 2.40 2.21 2bjoA1 GLN 39 HG3 0.02 -0.06 -0.04 -0.04 2.39 2.26 2bjoA1 GLN 39 HE21 0.02 -0.06 -0.03 -0.04 6.97 6.86 2bjoA1 GLN 39 HE22 0.01 0.30 -0.11 -0.04 7.69 7.85 2bjoA1 THR 40 H 0.04 0.22 0.16 -0.55 8.28 8.16 2bjoA1 THR 40 HA 0.03 0.16 0.84 -0.75 4.39 4.67 2bjoA1 THR 40 HB 0.06 -0.01 0.03 -0.04 4.32 4.36 2bjoA1 THR 40 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 2bjoA1 GLY 41 H 0.03 0.26 0.16 -0.55 8.43 8.33 2bjoA1 GLY 41 HA2 0.13 -0.01 0.30 -0.51 4.01 3.92 2bjoA1 GLY 41 HA3 0.05 0.21 0.59 -0.51 4.01 4.35 2bjoA1 THR 42 H -0.04 0.68 0.31 -0.55 8.28 8.68 2bjoA1 THR 42 HA -0.12 0.14 0.81 -0.75 4.39 4.47 2bjoA1 THR 42 HB -0.52 0.03 -0.09 -0.04 4.32 3.70 2bjoA1 THR 42 HG23 -0.19 0.03 -0.14 -0.04 1.22 0.88 2bjoA1 ASN 43 H -0.07 0.15 0.23 -0.55 8.53 8.28 2bjoA1 ASN 43 HA -0.03 0.21 0.45 -0.75 4.76 4.64 2bjoA1 ASN 43 HB2 -0.04 0.06 0.20 -0.04 2.88 3.06 2bjoA1 ASN 43 HB3 -0.03 0.29 0.02 -0.04 2.79 3.03 2bjoA1 ASN 43 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.95 2bjoA1 ASN 43 HD22 -0.03 0.19 -0.09 -0.04 7.74 7.77 2bjoA1 PRO 44 HA 0.02 0.09 0.38 -0.51 4.44 4.42 2bjoA1 PRO 44 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 2bjoA1 PRO 44 HB3 -0.01 0.08 0.06 -0.04 2.02 2.10 2bjoA1 PRO 44 HG2 -0.04 0.09 0.04 -0.04 2.03 2.08 2bjoA1 PRO 44 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 2bjoA1 PRO 44 HD2 -0.04 0.10 0.18 -0.04 3.68 3.87 2bjoA1 PRO 44 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 2bjoA1 GLU 45 H -0.01 0.15 -0.20 -0.55 8.60 7.99 2bjoA1 GLU 45 HA 0.08 0.11 0.39 -0.75 4.29 4.11 2bjoA1 GLU 45 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.09 2bjoA1 GLU 45 HB3 0.03 0.18 -0.05 -0.04 1.99 2.11 2bjoA1 GLU 45 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.21 2bjoA1 GLU 45 HG3 -0.02 0.03 -0.14 -0.04 2.34 2.17 2bjoA1 GLN 46 H 0.01 0.09 -0.08 -0.55 8.47 7.95 2bjoA1 GLN 46 HA 0.02 0.09 0.53 -0.75 4.36 4.25 2bjoA1 GLN 46 HB2 -0.03 0.02 0.15 -0.04 2.15 2.25 2bjoA1 GLN 46 HB3 -0.06 -0.04 0.13 -0.04 2.02 2.02 2bjoA1 GLN 46 HG2 -0.06 -0.00 -0.03 -0.04 2.40 2.26 2bjoA1 GLN 46 HG3 -0.03 0.03 0.08 -0.04 2.39 2.44 2bjoA1 GLN 46 HE21 -0.05 0.08 0.04 -0.04 6.97 6.99 2bjoA1 GLN 46 HE22 -0.04 -0.01 0.04 -0.04 7.69 7.64 2bjoA1 LEU 47 H 0.02 0.48 -0.15 -0.55 8.37 8.17 2bjoA1 LEU 47 HA 0.01 0.04 0.46 -0.75 4.35 4.11 2bjoA1 LEU 47 HB2 0.06 0.09 0.08 -0.04 1.64 1.84 2bjoA1 LEU 47 HB3 0.07 -0.00 -0.03 -0.04 1.64 1.63 2bjoA1 LEU 47 HG -0.06 -0.00 -0.00 -0.04 1.64 1.53 2bjoA1 LEU 47 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 2bjoA1 LEU 47 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 2bjoA1 PHE 48 H 0.23 0.42 -0.28 -0.55 8.34 8.15 2bjoA1 PHE 48 HA 0.20 0.02 0.40 -0.75 4.62 4.49 2bjoA1 PHE 48 HB2 0.07 0.12 0.13 -0.04 3.15 3.42 2bjoA1 PHE 48 HB3 0.09 0.09 0.12 -0.04 3.06 3.32 2bjoA1 PHE 48 HD2 0.10 0.00 -0.09 -0.04 7.28 7.26 2bjoA1 PHE 48 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 2bjoA1 PHE 48 HZ 0.06 0.07 -0.08 -0.04 7.32 7.33 2bjoA1 ALA 49 H 0.17 0.58 -0.02 -0.55 8.40 8.58 2bjoA1 ALA 49 HA 0.06 -0.03 0.27 -0.75 4.34 3.88 2bjoA1 ALA 49 HB3 0.04 0.06 0.06 -0.04 1.41 1.54 2bjoA1 ALA 50 H 0.02 0.57 -0.18 -0.55 8.40 8.27 2bjoA1 ALA 50 HA -0.02 0.03 0.53 -0.75 4.34 4.12 2bjoA1 ALA 50 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 2bjoA1 GLY 51 H 0.01 0.55 -0.10 -0.55 8.43 8.34 2bjoA1 GLY 51 HA2 -0.12 0.03 0.48 -0.51 4.01 3.89 2bjoA1 GLY 51 HA3 -0.03 0.09 0.32 -0.51 4.01 3.88 2bjoA1 TYR 52 H -0.23 0.72 -0.05 -0.55 8.29 8.18 2bjoA1 TYR 52 HA -0.88 -0.02 0.42 -0.75 4.56 3.32 2bjoA1 TYR 52 HB2 -0.44 0.17 0.06 -0.04 3.06 2.82 2bjoA1 TYR 52 HB3 -0.19 0.03 -0.05 -0.04 2.98 2.72 2bjoA1 TYR 52 HD2 -0.08 -0.04 -0.06 -0.04 7.15 6.94 2bjoA1 TYR 52 HE2 0.31 0.03 -0.14 -0.04 6.85 7.01 2bjoA1 ALA 53 H -0.05 0.55 -0.18 -0.55 8.40 8.18 2bjoA1 ALA 53 HA 0.00 -0.02 0.40 -0.75 4.34 3.96 2bjoA1 ALA 53 HB3 -0.03 0.06 0.19 -0.04 1.41 1.59 2bjoA1 ALA 54 H -0.07 0.49 -0.16 -0.55 8.40 8.12 2bjoA1 ALA 54 HA -0.00 0.01 0.45 -0.75 4.34 4.04 2bjoA1 ALA 54 HB3 -0.05 0.04 0.14 -0.04 1.41 1.50 2bjoA1 CYS 55 H -0.22 0.72 -0.03 -0.55 8.50 8.42 2bjoA1 CYS 55 HA -0.04 0.03 0.50 -0.75 4.58 4.31 2bjoA1 CYS 55 HB2 -0.50 0.07 0.14 -0.04 2.97 2.64 2bjoA1 CYS 55 HB3 -0.37 0.08 0.19 -0.04 2.97 2.83 2bjoA1 PHE 56 H 0.20 0.59 -0.27 -0.55 8.34 8.30 2bjoA1 PHE 56 HA 0.11 0.03 0.41 -0.75 4.62 4.41 2bjoA1 PHE 56 HB2 0.16 0.15 0.08 -0.04 3.15 3.50 2bjoA1 PHE 56 HB3 0.03 0.03 0.02 -0.04 3.06 3.10 2bjoA1 PHE 56 HD2 0.18 -0.02 -0.16 -0.04 7.28 7.23 2bjoA1 PHE 56 HE2 0.15 -0.00 -0.09 -0.04 7.38 7.39 2bjoA1 PHE 56 HZ 0.04 0.14 -0.04 -0.04 7.32 7.42 2bjoA1 GLY 57 H 0.14 0.68 -0.00 -0.55 8.43 8.70 2bjoA1 GLY 57 HA2 0.07 -0.03 0.48 -0.51 4.01 4.02 2bjoA1 GLY 57 HA3 0.05 0.10 0.29 -0.51 4.01 3.95 2bjoA1 GLY 58 H 0.02 0.57 -0.19 -0.55 8.43 8.29 2bjoA1 GLY 58 HA2 0.01 0.02 0.49 -0.51 4.01 4.02 2bjoA1 GLY 58 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 2bjoA1 ALA 59 H -0.03 0.47 -0.13 -0.55 8.40 8.16 2bjoA1 ALA 59 HA -0.28 0.03 0.46 -0.75 4.34 3.80 2bjoA1 ALA 59 HB3 -0.06 0.03 0.19 -0.04 1.41 1.53 2bjoA1 LEU 60 H -0.17 0.63 -0.08 -0.55 8.37 8.20 2bjoA1 LEU 60 HA -0.14 0.05 0.45 -0.75 4.35 3.95 2bjoA1 LEU 60 HB2 -0.13 0.09 0.07 -0.04 1.64 1.63 2bjoA1 LEU 60 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 2bjoA1 LEU 60 HG -0.02 -0.03 -0.15 -0.04 1.64 1.40 2bjoA1 LEU 60 HD13 0.02 0.01 -0.21 -0.04 0.93 0.70 2bjoA1 LEU 60 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 2bjoA1 GLU 61 H -0.05 0.56 -0.18 -0.55 8.60 8.37 2bjoA1 GLU 61 HA -0.05 -0.02 0.46 -0.75 4.29 3.93 2bjoA1 GLU 61 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 2bjoA1 GLU 61 HB3 -0.02 0.14 0.19 -0.04 1.99 2.26 2bjoA1 GLU 61 HG2 -0.03 -0.00 -0.23 -0.04 2.34 2.04 2bjoA1 GLU 61 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.28 2bjoA1 HIS 62 H -0.07 0.59 -0.11 -0.55 8.41 8.28 2bjoA1 HIS 62 HA -0.15 0.01 0.56 -0.75 4.63 4.31 2bjoA1 HIS 62 HB2 -0.24 0.02 0.13 -0.04 3.26 3.13 2bjoA1 HIS 62 HB3 -0.66 0.09 0.16 -0.04 3.20 2.75 2bjoA1 HIS 62 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.89 2bjoA1 HIS 62 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.64 2bjoA1 VAL 63 H -0.16 0.52 -0.15 -0.55 8.24 7.90 2bjoA1 VAL 63 HA -0.12 0.05 0.39 -0.75 4.13 3.69 2bjoA1 VAL 63 HB -0.06 -0.06 0.03 -0.04 2.12 1.99 2bjoA1 VAL 63 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.71 2bjoA1 VAL 63 HG23 -0.10 0.05 0.11 -0.04 0.95 0.97 2bjoA1 ALA 64 H -0.10 0.47 -0.19 -0.55 8.40 8.03 2bjoA1 ALA 64 HA -0.06 -0.02 0.46 -0.75 4.34 3.97 2bjoA1 ALA 64 HB3 -0.05 0.01 0.03 -0.04 1.41 1.37 2bjoA1 LYS 65 H -0.13 0.53 -0.13 -0.55 8.42 8.14 2bjoA1 LYS 65 HA -0.08 0.03 0.41 -0.75 4.32 3.93 2bjoA1 LYS 65 HB2 -0.19 0.17 0.28 -0.04 1.87 2.09 2bjoA1 LYS 65 HB3 -0.20 -0.01 -0.05 -0.04 1.79 1.49 2bjoA1 LYS 65 HG2 -0.07 0.01 0.07 -0.04 1.46 1.43 2bjoA1 LYS 65 HG3 -0.08 -0.03 0.02 -0.04 1.46 1.33 2bjoA1 LYS 65 HD2 -0.08 -0.00 -0.03 -0.04 1.69 1.53 2bjoA1 LYS 65 HD3 -0.07 -0.04 0.02 -0.04 1.68 1.56 2bjoA1 LYS 65 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 2bjoA1 LYS 65 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 2bjoA1 GLU 66 H -0.23 0.46 -0.20 -0.55 8.60 8.09 2bjoA1 GLU 66 HA -0.12 0.00 0.49 -0.75 4.29 3.91 2bjoA1 GLU 66 HB2 -0.13 0.28 0.09 -0.04 2.09 2.29 2bjoA1 GLU 66 HB3 -0.08 -0.05 0.01 -0.04 1.99 1.82 2bjoA1 GLU 66 HG2 -0.44 0.11 0.10 -0.04 2.34 2.06 2bjoA1 GLU 66 HG3 -0.14 -0.04 0.03 -0.04 2.34 2.15 2bjoA1 GLN 67 H -0.07 0.41 -0.52 -0.55 8.47 7.74 2bjoA1 GLN 67 HA -0.03 0.11 0.74 -0.75 4.36 4.42 2bjoA1 GLN 67 HB2 -0.04 0.09 0.11 -0.04 2.15 2.27 2bjoA1 GLN 67 HB3 -0.03 -0.09 0.15 -0.04 2.02 2.02 2bjoA1 GLN 67 HG2 -0.03 0.02 -0.07 -0.04 2.40 2.29 2bjoA1 GLN 67 HG3 -0.04 0.11 -0.12 -0.04 2.39 2.30 2bjoA1 GLN 67 HE21 -0.01 -0.08 -0.05 -0.04 6.97 6.79 2bjoA1 GLN 67 HE22 -0.02 0.07 -0.05 -0.04 7.69 7.65 2bjoA1 ASN 68 H -0.05 0.56 -0.19 -0.55 8.53 8.30 2bjoA1 ASN 68 HA -0.04 0.08 0.32 -0.75 4.76 4.36 2bjoA1 ASN 68 HB2 -0.02 0.08 0.10 -0.04 2.88 3.00 2bjoA1 ASN 68 HB3 -0.02 -0.08 0.19 -0.04 2.79 2.84 2bjoA1 ASN 68 HD21 -0.03 0.01 -0.11 -0.04 7.03 6.86 2bjoA1 ASN 68 HD22 -0.03 0.00 -0.51 -0.04 7.74 7.17 2bjoA1 ILE 69 H -0.04 0.57 -0.17 -0.55 8.25 8.05 2bjoA1 ILE 69 HA -0.02 0.09 0.71 -0.75 4.18 4.20 2bjoA1 ILE 69 HB -0.03 0.00 0.01 -0.04 1.89 1.83 2bjoA1 ILE 69 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 2bjoA1 ILE 69 HG13 -0.03 0.21 -0.35 -0.04 1.21 1.01 2bjoA1 ILE 69 HG23 -0.02 -0.03 -0.21 -0.04 0.93 0.63 2bjoA1 ILE 69 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2bjoA1 GLU 70 H -0.02 0.19 0.11 -0.55 8.60 8.33 2bjoA1 GLU 70 HA -0.02 0.13 0.72 -0.75 4.29 4.36 2bjoA1 GLU 70 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 2bjoA1 GLU 70 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.91 2bjoA1 GLU 70 HG2 -0.02 0.05 -0.10 -0.04 2.34 2.23 2bjoA1 GLU 70 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.26 2bjoA1 ILE 71 H -0.02 0.22 0.10 -0.55 8.25 8.00 2bjoA1 ILE 71 HA -0.01 0.20 0.96 -0.75 4.18 4.58 2bjoA1 ILE 71 HB -0.00 -0.02 -0.14 -0.04 1.89 1.68 2bjoA1 ILE 71 HG12 -0.03 0.07 -0.06 -0.04 1.49 1.44 2bjoA1 ILE 71 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 2bjoA1 ILE 71 HG23 -0.01 0.01 -0.27 -0.04 0.93 0.62 2bjoA1 ILE 71 HD13 -0.01 -0.01 -0.31 -0.04 0.88 0.51 2bjoA1 ASP 72 H -0.00 0.24 0.02 -0.55 8.40 8.11 2bjoA1 ASP 72 HA -0.00 0.13 0.68 -0.75 4.63 4.69 2bjoA1 ASP 72 HB2 -0.00 0.05 -0.07 -0.04 2.71 2.64 2bjoA1 ASP 72 HB3 -0.00 -0.07 0.12 -0.04 2.70 2.70 2bjoA1 SER 73 H 0.01 0.26 0.08 -0.55 8.46 8.25 2bjoA1 SER 73 HA 0.01 0.35 1.16 -0.75 4.49 5.25 2bjoA1 SER 73 HB2 0.03 0.03 -0.04 -0.04 3.95 3.94 2bjoA1 SER 73 HB3 0.02 -0.06 -0.18 -0.04 3.93 3.67 2bjoA1 GLU 74 H 0.01 0.76 0.37 -0.55 8.60 9.20 2bjoA1 GLU 74 HA 0.01 0.11 0.67 -0.75 4.29 4.33 2bjoA1 GLU 74 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.17 2bjoA1 GLU 74 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 2bjoA1 GLU 74 HG2 0.00 0.06 0.08 -0.04 2.34 2.44 2bjoA1 GLU 74 HG3 0.00 -0.01 -0.26 -0.04 2.34 2.03 2bjoA1 ILE 75 H 0.01 0.24 0.10 -0.55 8.25 8.04 2bjoA1 ILE 75 HA -0.03 0.31 0.96 -0.75 4.18 4.66 2bjoA1 ILE 75 HB 0.03 0.04 0.11 -0.04 1.89 2.03 2bjoA1 ILE 75 HG12 0.07 0.02 -0.13 -0.04 1.49 1.41 2bjoA1 ILE 75 HG13 0.05 -0.13 -0.52 -0.04 1.21 0.57 2bjoA1 ILE 75 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.53 2bjoA1 ILE 75 HD13 0.24 0.00 -0.18 -0.04 0.88 0.90 2bjoA1 GLU 76 H -0.05 0.62 0.24 -0.55 8.60 8.86 2bjoA1 GLU 76 HA -0.04 0.16 0.92 -0.75 4.29 4.59 2bjoA1 GLU 76 HB2 -0.03 0.00 0.06 -0.04 2.09 2.08 2bjoA1 GLU 76 HB3 -0.05 -0.06 0.15 -0.04 1.99 1.99 2bjoA1 GLU 76 HG2 -0.04 0.13 -0.25 -0.04 2.34 2.14 2bjoA1 GLU 76 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2bjoA1 GLY 77 H -0.05 0.21 0.15 -0.55 8.43 8.19 2bjoA1 GLY 77 HA2 -0.14 0.17 0.81 -0.51 4.01 4.35 2bjoA1 GLY 77 HA3 -0.07 0.07 0.36 -0.51 4.01 3.87 2bjoA1 GLN 78 H -0.08 0.72 0.32 -0.55 8.47 8.88 2bjoA1 GLN 78 HA -0.01 0.10 0.83 -0.75 4.36 4.52 2bjoA1 GLN 78 HB2 -0.04 -0.07 0.19 -0.04 2.15 2.18 2bjoA1 GLN 78 HB3 -0.02 -0.00 0.00 -0.04 2.02 1.96 2bjoA1 GLN 78 HG2 -0.03 0.03 -0.22 -0.04 2.40 2.14 2bjoA1 GLN 78 HG3 -0.06 0.09 -0.39 -0.04 2.39 1.99 2bjoA1 GLN 78 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 2bjoA1 GLN 78 HE22 -0.03 -0.00 -0.10 -0.04 7.69 7.51 2bjoA1 VAL 79 H 0.03 0.21 0.09 -0.55 8.24 8.02 2bjoA1 VAL 79 HA 0.09 0.37 1.10 -0.75 4.13 4.93 2bjoA1 VAL 79 HB 0.12 -0.03 0.09 -0.04 2.12 2.26 2bjoA1 VAL 79 HG13 0.15 -0.00 -0.13 -0.04 0.97 0.94 2bjoA1 VAL 79 HG23 0.29 -0.02 -0.21 -0.04 0.95 0.96 2bjoA1 SER 80 H 0.04 0.60 0.28 -0.55 8.46 8.84 2bjoA1 SER 80 HA 0.02 0.14 0.90 -0.75 4.49 4.79 2bjoA1 SER 80 HB2 0.02 -0.06 0.04 -0.04 3.95 3.91 2bjoA1 SER 80 HB3 0.02 0.12 -0.05 -0.04 3.93 3.97 2bjoA1 LEU 81 H 0.01 0.14 0.20 -0.55 8.37 8.17 2bjoA1 LEU 81 HA 0.02 0.19 0.89 -0.75 4.35 4.70 2bjoA1 LEU 81 HB2 -0.05 -0.07 0.10 -0.04 1.64 1.59 2bjoA1 LEU 81 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.68 2bjoA1 LEU 81 HG 0.05 0.07 -0.10 -0.04 1.64 1.62 2bjoA1 LEU 81 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 2bjoA1 LEU 81 HD23 -0.33 -0.01 -0.02 -0.04 0.89 0.49 2bjoA1 MET 82 H 0.11 0.61 0.37 -0.55 8.47 9.01 2bjoA1 MET 82 HA 0.08 0.12 0.86 -0.75 4.52 4.83 2bjoA1 MET 82 HB2 0.05 0.02 -0.15 -0.04 2.15 2.03 2bjoA1 MET 82 HB3 0.04 0.01 0.03 -0.04 2.03 2.06 2bjoA1 MET 82 HG2 0.03 0.03 -0.31 -0.04 2.63 2.35 2bjoA1 MET 82 HG3 0.03 0.02 -0.54 -0.04 2.56 2.04 2bjoA1 MET 82 HE3 0.02 -0.02 -0.09 -0.04 2.10 1.97 2bjoA1 LYS 83 H 0.05 0.13 0.15 -0.55 8.42 8.19 2bjoA1 LYS 83 HA -0.15 0.23 0.66 -0.75 4.32 4.30 2bjoA1 LYS 83 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 2bjoA1 LYS 83 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 2bjoA1 LYS 83 HG2 -0.09 -0.10 -0.35 -0.04 1.46 0.88 2bjoA1 LYS 83 HG3 -0.18 0.14 -0.06 -0.04 1.46 1.32 2bjoA1 LYS 83 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 2bjoA1 LYS 83 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 2bjoA1 LYS 83 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.77 2bjoA1 LYS 83 HE3 -0.07 0.06 -0.04 -0.04 2.99 2.90 2bjoA1 ASP 84 H -0.18 0.77 0.03 -0.55 8.40 8.47 2bjoA1 ASP 84 HA -0.03 0.15 0.63 -0.75 4.63 4.62 2bjoA1 ASP 84 HB2 -0.02 0.05 -0.46 -0.04 2.71 2.24 2bjoA1 ASP 84 HB3 -0.08 -0.17 -0.19 -0.04 2.70 2.21 2bjoA1 GLU 85 H -0.04 0.30 -0.08 -0.55 8.60 8.23 2bjoA1 GLU 85 HA -0.06 0.11 0.45 -0.75 4.29 4.04 2bjoA1 GLU 85 HB2 -0.02 0.01 0.05 -0.04 2.09 2.08 2bjoA1 GLU 85 HB3 -0.03 0.07 -0.02 -0.04 1.99 1.97 2bjoA1 GLU 85 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.28 2bjoA1 GLU 85 HG3 -0.03 -0.01 -0.07 -0.04 2.34 2.19 2bjoA1 SER 86 H -0.03 0.07 -0.22 -0.55 8.46 7.74 2bjoA1 SER 86 HA -0.02 0.11 0.39 -0.75 4.49 4.21 2bjoA1 SER 86 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 2bjoA1 SER 86 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.94 2bjoA1 ASP 87 H -0.05 0.05 -0.51 -0.55 8.40 7.34 2bjoA1 ASP 87 HA -0.03 0.20 0.54 -0.75 4.63 4.58 2bjoA1 ASP 87 HB2 -0.03 -0.03 -0.04 -0.04 2.71 2.56 2bjoA1 ASP 87 HB3 -0.07 -0.19 0.07 -0.04 2.70 2.47 2bjoA1 GLY 88 H -0.09 0.42 0.13 -0.55 8.43 8.35 2bjoA1 GLY 88 HA2 -0.12 -0.01 0.34 -0.51 4.01 3.72 2bjoA1 GLY 88 HA3 -0.09 0.12 0.71 -0.51 4.01 4.24 2bjoA1 GLY 89 H -0.13 -0.06 -0.21 -0.55 8.43 7.47 2bjoA1 GLY 89 HA2 -0.30 0.16 0.55 -0.51 4.01 3.91 2bjoA1 GLY 89 HA3 -0.11 0.00 0.33 -0.51 4.01 3.72 2bjoA1 PHE 90 H 0.06 0.22 0.21 -0.55 8.34 8.28 2bjoA1 PHE 90 HA -0.01 0.22 1.04 -0.75 4.62 5.11 2bjoA1 PHE 90 HB2 -0.02 -0.04 0.02 -0.04 3.15 3.07 2bjoA1 PHE 90 HB3 -0.02 0.03 0.11 -0.04 3.06 3.14 2bjoA1 PHE 90 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 2bjoA1 PHE 90 HE2 -0.01 -0.00 -0.07 -0.04 7.38 7.26 2bjoA1 PHE 90 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 2bjoA1 LYS 91 H 0.15 0.69 0.31 -0.55 8.42 9.02 2bjoA1 LYS 91 HA 0.03 0.10 0.53 -0.75 4.32 4.23 2bjoA1 LYS 91 HB2 0.01 0.05 0.14 -0.04 1.87 2.02 2bjoA1 LYS 91 HB3 0.02 0.05 -0.01 -0.04 1.79 1.81 2bjoA1 LYS 91 HG2 0.02 -0.07 -0.37 -0.04 1.46 0.99 2bjoA1 LYS 91 HG3 0.03 0.00 -0.32 -0.04 1.46 1.13 2bjoA1 LYS 91 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 2bjoA1 LYS 91 HD3 0.01 0.05 -0.07 -0.04 1.68 1.63 2bjoA1 LYS 91 HE2 0.01 0.09 0.03 -0.04 2.99 3.07 2bjoA1 LYS 91 HE3 -0.00 -0.09 -0.02 -0.04 2.99 2.83 2bjoA1 ILE 92 H -0.02 0.19 0.17 -0.55 8.25 8.04 2bjoA1 ILE 92 HA -0.00 0.34 0.91 -0.75 4.18 4.67 2bjoA1 ILE 92 HB -0.10 0.01 0.08 -0.04 1.89 1.84 2bjoA1 ILE 92 HG12 -0.10 -0.06 -0.14 -0.04 1.49 1.15 2bjoA1 ILE 92 HG13 -0.27 0.01 -0.09 -0.04 1.21 0.82 2bjoA1 ILE 92 HG23 -0.11 -0.00 -0.24 -0.04 0.93 0.53 2bjoA1 ILE 92 HD13 -0.05 0.02 -0.14 -0.04 0.88 0.66 2bjoA1 GLY 93 H 0.03 0.55 0.37 -0.55 8.43 8.82 2bjoA1 GLY 93 HA2 0.04 0.10 0.75 -0.51 4.01 4.39 2bjoA1 GLY 93 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 2bjoA1 VAL 94 H 0.04 0.26 0.09 -0.55 8.24 8.07 2bjoA1 VAL 94 HA 0.04 0.35 1.17 -0.75 4.13 4.94 2bjoA1 VAL 94 HB 0.05 -0.06 -0.02 -0.04 2.12 2.05 2bjoA1 VAL 94 HG13 -0.24 -0.01 -0.27 -0.04 0.97 0.41 2bjoA1 VAL 94 HG23 0.39 -0.01 -0.28 -0.04 0.95 1.01 2bjoA1 THR 95 H -0.05 0.69 0.37 -0.55 8.28 8.74 2bjoA1 THR 95 HA -0.13 0.30 0.86 -0.75 4.39 4.67 2bjoA1 THR 95 HB -0.06 -0.05 0.10 -0.04 4.32 4.28 2bjoA1 THR 95 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 2bjoA1 LEU 96 H -0.23 0.79 0.32 -0.55 8.37 8.70 2bjoA1 LEU 96 HA -0.23 0.26 0.94 -0.75 4.35 4.57 2bjoA1 LEU 96 HB2 -0.55 -0.01 0.07 -0.04 1.64 1.10 2bjoA1 LEU 96 HB3 -0.49 -0.02 -0.11 -0.04 1.64 0.98 2bjoA1 LEU 96 HG -0.56 -0.05 -0.37 -0.04 1.64 0.63 2bjoA1 LEU 96 HD13 -1.04 0.00 -0.16 -0.04 0.93 -0.31 2bjoA1 LEU 96 HD23 -0.44 -0.00 -0.17 -0.04 0.89 0.23 2bjoA1 VAL 97 H -0.13 0.56 0.20 -0.55 8.24 8.32 2bjoA1 VAL 97 HA -0.09 0.21 0.86 -0.75 4.13 4.35 2bjoA1 VAL 97 HB -0.06 -0.08 0.16 -0.04 2.12 2.10 2bjoA1 VAL 97 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.69 2bjoA1 VAL 97 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.74 2bjoA1 VAL 98 H -0.07 0.99 0.40 -0.55 8.24 9.01 2bjoA1 VAL 98 HA -0.02 0.16 0.95 -0.75 4.13 4.47 2bjoA1 VAL 98 HB -0.00 -0.01 0.11 -0.04 2.12 2.17 2bjoA1 VAL 98 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.76 2bjoA1 VAL 98 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.64 2bjoA1 ASN 99 H -0.00 0.89 0.42 -0.55 8.53 9.29 2bjoA1 ASN 99 HA -0.00 0.15 0.87 -0.75 4.76 5.02 2bjoA1 ASN 99 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 2bjoA1 ASN 99 HB3 -0.00 0.04 0.30 -0.04 2.79 3.09 2bjoA1 ASN 99 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 2bjoA1 ASN 99 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 2bjoA1 THR 100 H 0.01 0.28 0.05 -0.55 8.28 8.07 2bjoA1 THR 100 HA 0.01 0.28 0.99 -0.75 4.39 4.92 2bjoA1 THR 100 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 2bjoA1 THR 100 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.02 2bjoA1 LYS 101 H 0.00 0.04 -0.13 -0.55 8.42 7.77 2bjoA1 LYS 101 HA -0.00 0.03 0.35 -0.75 4.32 3.95 2bjoA1 LYS 101 HB2 -0.00 0.00 -0.06 -0.04 1.87 1.77 2bjoA1 LYS 101 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 2bjoA1 LYS 101 HG2 0.00 0.04 -0.11 -0.04 1.46 1.36 2bjoA1 LYS 101 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.31 2bjoA1 LYS 101 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2bjoA1 LYS 101 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 2bjoA1 LYS 101 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.89 2bjoA1 LYS 101 HE3 -0.00 -0.01 -0.12 -0.04 2.99 2.82 2bjoA1 ASP 102 H -0.00 0.11 0.20 -0.55 8.40 8.16 2bjoA1 ASP 102 HA -0.00 0.16 0.61 -0.75 4.63 4.64 2bjoA1 ASP 102 HB2 -0.00 0.01 0.10 -0.04 2.71 2.77 2bjoA1 ASP 102 HB3 -0.00 -0.00 0.15 -0.04 2.70 2.81 2bjoA1 LEU 103 H -0.00 0.50 -0.04 -0.55 8.37 8.28 2bjoA1 LEU 103 HA -0.00 -0.01 0.44 -0.75 4.35 4.03 2bjoA1 LEU 103 HB2 -0.00 0.01 0.13 -0.04 1.64 1.73 2bjoA1 LEU 103 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 2bjoA1 LEU 103 HG 0.00 0.11 -0.18 -0.04 1.64 1.53 2bjoA1 LEU 103 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 2bjoA1 LEU 103 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.73 2bjoA1 ASP 104 H -0.00 0.11 0.20 -0.55 8.40 8.16 2bjoA1 ASP 104 HA -0.00 0.11 0.51 -0.75 4.63 4.50 2bjoA1 ASP 104 HB2 -0.00 -0.05 0.15 -0.04 2.71 2.77 2bjoA1 ASP 104 HB3 0.00 -0.08 0.10 -0.04 2.70 2.68 2bjoA1 ARG 105 H 0.00 0.19 0.21 -0.55 8.46 8.31 2bjoA1 ARG 105 HA 0.00 0.12 0.39 -0.75 4.34 4.10 2bjoA1 ARG 105 HB2 0.00 0.10 0.16 -0.04 1.90 2.11 2bjoA1 ARG 105 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 2bjoA1 ARG 105 HG2 0.00 -0.07 -0.03 -0.04 1.67 1.54 2bjoA1 ARG 105 HG3 0.00 0.04 0.03 -0.04 1.67 1.70 2bjoA1 ARG 105 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.21 2bjoA1 ARG 105 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2bjoA1 GLU 106 H 0.00 0.13 -0.06 -0.55 8.60 8.12 2bjoA1 GLU 106 HA 0.01 0.09 0.35 -0.75 4.29 3.98 2bjoA1 GLU 106 HB2 0.00 0.04 -0.14 -0.04 2.09 1.95 2bjoA1 GLU 106 HB3 0.01 0.06 0.02 -0.04 1.99 2.03 2bjoA1 GLU 106 HG2 0.00 0.07 0.01 -0.04 2.34 2.39 2bjoA1 GLU 106 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 2bjoA1 LYS 107 H 0.00 0.08 -0.37 -0.55 8.42 7.57 2bjoA1 LYS 107 HA 0.00 0.07 0.51 -0.75 4.32 4.15 2bjoA1 LYS 107 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2bjoA1 LYS 107 HB3 -0.00 0.09 0.09 -0.04 1.79 1.93 2bjoA1 LYS 107 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 2bjoA1 LYS 107 HG3 -0.00 0.00 -0.31 -0.04 1.46 1.11 2bjoA1 LYS 107 HD2 -0.01 0.07 -0.02 -0.04 1.69 1.69 2bjoA1 LYS 107 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 2bjoA1 LYS 107 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.97 2bjoA1 LYS 107 HE3 0.00 -0.06 0.08 -0.04 2.99 2.97 2bjoA1 ALA 108 H 0.01 0.61 -0.10 -0.55 8.40 8.37 2bjoA1 ALA 108 HA 0.02 0.00 0.38 -0.75 4.34 3.99 2bjoA1 ALA 108 HB3 0.01 0.02 0.00 -0.04 1.41 1.41 2bjoA1 GLN 109 H 0.01 0.70 -0.11 -0.55 8.47 8.53 2bjoA1 GLN 109 HA 0.03 -0.02 0.35 -0.75 4.36 3.97 2bjoA1 GLN 109 HB2 0.01 0.00 0.10 -0.04 2.15 2.23 2bjoA1 GLN 109 HB3 0.02 0.11 0.12 -0.04 2.02 2.23 2bjoA1 GLN 109 HG2 0.01 -0.00 -0.01 -0.04 2.40 2.35 2bjoA1 GLN 109 HG3 0.02 -0.00 -0.15 -0.04 2.39 2.22 2bjoA1 GLN 109 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2bjoA1 GLN 109 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2bjoA1 GLU 110 H 0.02 0.43 -0.21 -0.55 8.60 8.29 2bjoA1 GLU 110 HA 0.03 0.01 0.41 -0.75 4.29 3.98 2bjoA1 GLU 110 HB2 0.01 0.01 0.13 -0.04 2.09 2.21 2bjoA1 GLU 110 HB3 0.01 0.13 0.18 -0.04 1.99 2.27 2bjoA1 GLU 110 HG2 0.01 -0.03 -0.19 -0.04 2.34 2.09 2bjoA1 GLU 110 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 2bjoA1 LEU 111 H 0.02 0.64 -0.09 -0.55 8.37 8.39 2bjoA1 LEU 111 HA -0.00 0.03 0.44 -0.75 4.35 4.07 2bjoA1 LEU 111 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 2bjoA1 LEU 111 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 2bjoA1 LEU 111 HG -0.00 0.14 0.02 -0.04 1.64 1.76 2bjoA1 LEU 111 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2bjoA1 LEU 111 HD23 -0.02 -0.01 -0.19 -0.04 0.89 0.62 2bjoA1 VAL 112 H 0.06 0.63 -0.15 -0.55 8.24 8.23 2bjoA1 VAL 112 HA 0.19 -0.01 0.52 -0.75 4.13 4.07 2bjoA1 VAL 112 HB 0.08 0.17 0.12 -0.04 2.12 2.46 2bjoA1 VAL 112 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 2bjoA1 VAL 112 HG23 0.14 -0.00 -0.06 -0.04 0.95 0.99 2bjoA1 ASN 113 H 0.08 0.53 -0.11 -0.55 8.53 8.47 2bjoA1 ASN 113 HA 0.16 0.02 0.40 -0.75 4.76 4.59 2bjoA1 ASN 113 HB2 0.06 0.14 0.17 -0.04 2.88 3.20 2bjoA1 ASN 113 HB3 0.09 -0.03 0.02 -0.04 2.79 2.82 2bjoA1 ASN 113 HD21 0.04 -0.07 -0.03 -0.04 7.03 6.93 2bjoA1 ASN 113 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.72 2bjoA1 ALA 114 H 0.05 0.52 -0.08 -0.55 8.40 8.35 2bjoA1 ALA 114 HA 0.06 0.03 0.42 -0.75 4.34 4.10 2bjoA1 ALA 114 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2bjoA1 ALA 115 H -0.04 0.64 -0.22 -0.55 8.40 8.23 2bjoA1 ALA 115 HA -0.14 -0.00 0.37 -0.75 4.34 3.81 2bjoA1 ALA 115 HB3 -0.56 0.02 0.03 -0.04 1.41 0.86 2bjoA1 HIS 116 H 0.19 0.57 -0.26 -0.55 8.41 8.36 2bjoA1 HIS 116 HA 0.31 -0.07 0.45 -0.75 4.63 4.57 2bjoA1 HIS 116 HB2 0.35 0.05 0.09 -0.04 3.26 3.71 2bjoA1 HIS 116 HB3 0.16 0.13 0.04 -0.04 3.20 3.50 2bjoA1 HIS 116 HD2 0.11 0.01 -0.04 -0.04 6.97 7.01 2bjoA1 HIS 116 HE1 0.20 -0.06 -0.01 -0.04 7.75 7.83 2bjoA1 GLU 117 H 0.11 0.36 -0.33 -0.55 8.60 8.20 2bjoA1 GLU 117 HA -0.02 0.07 0.64 -0.75 4.29 4.22 2bjoA1 GLU 117 HB2 0.07 0.07 0.10 -0.04 2.09 2.29 2bjoA1 GLU 117 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 2bjoA1 GLU 117 HG2 0.08 0.09 -0.03 -0.04 2.34 2.45 2bjoA1 GLU 117 HG3 0.05 -0.07 -0.02 -0.04 2.34 2.26 2bjoA1 PHE 118 H 0.16 0.30 -0.13 -0.55 8.34 8.13 2bjoA1 PHE 118 HA -0.05 0.11 0.65 -0.75 4.62 4.57 2bjoA1 PHE 118 HB2 -0.04 0.00 0.03 -0.04 3.15 3.10 2bjoA1 PHE 118 HB3 -0.08 0.02 0.16 -0.04 3.06 3.11 2bjoA1 PHE 118 HD2 -0.11 -0.00 -0.17 -0.04 7.28 6.96 2bjoA1 PHE 118 HE2 -0.34 -0.03 -0.05 -0.04 7.38 6.91 2bjoA1 PHE 118 HZ -0.53 -0.02 -0.02 -0.04 7.32 6.71 2bjoA1 CYS 119 H 0.13 0.61 0.09 -0.55 8.50 8.78 2bjoA1 CYS 119 HA 0.12 0.07 0.39 -0.75 4.58 4.41 2bjoA1 CYS 119 HB2 0.05 0.09 0.07 -0.04 2.97 3.13 2bjoA1 CYS 119 HB3 0.20 0.07 0.14 -0.04 2.97 3.33 2bjoA1 PRO 120 HA -0.09 0.14 0.56 -0.51 4.44 4.55 2bjoA1 PRO 120 HB2 0.04 -0.05 0.06 -0.04 2.28 2.29 2bjoA1 PRO 120 HB3 -0.06 0.05 0.11 -0.04 2.02 2.07 2bjoA1 PRO 120 HG2 -0.07 0.01 0.10 -0.04 2.03 2.03 2bjoA1 PRO 120 HG3 -0.20 0.13 0.14 -0.04 2.03 2.06 2bjoA1 PRO 120 HD2 0.01 0.00 0.23 -0.04 3.68 3.89 2bjoA1 PRO 120 HD3 -0.16 0.26 0.22 -0.04 3.65 3.94 2bjoA1 TYR 121 H 0.10 0.10 -0.26 -0.55 8.29 7.68 2bjoA1 TYR 121 HA -0.22 0.10 0.46 -0.75 4.56 4.15 2bjoA1 TYR 121 HB2 -0.80 -0.01 0.02 -0.04 3.06 2.22 2bjoA1 TYR 121 HB3 -1.36 0.02 -0.08 -0.04 2.98 1.53 2bjoA1 TYR 121 HD2 -0.66 -0.02 -0.07 -0.04 7.15 6.36 2bjoA1 TYR 121 HE2 -0.34 0.04 -0.01 -0.04 6.85 6.49 2bjoA1 SER 122 H 0.03 0.22 -0.26 -0.55 8.46 7.91 2bjoA1 SER 122 HA 0.26 -0.02 0.39 -0.75 4.49 4.37 2bjoA1 SER 122 HB2 0.05 0.25 0.06 -0.04 3.95 4.27 2bjoA1 SER 122 HB3 -0.25 0.07 0.07 -0.04 3.93 3.78 2bjoA1 LYS 123 H -0.03 0.39 -0.17 -0.55 8.42 8.06 2bjoA1 LYS 123 HA -0.04 0.06 0.52 -0.75 4.32 4.11 2bjoA1 LYS 123 HB2 -0.07 0.05 0.14 -0.04 1.87 1.95 2bjoA1 LYS 123 HB3 -0.06 -0.04 -0.00 -0.04 1.79 1.64 2bjoA1 LYS 123 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.35 2bjoA1 LYS 123 HG3 -0.07 0.13 -0.19 -0.04 1.46 1.29 2bjoA1 LYS 123 HD2 -0.14 -0.06 -0.04 -0.04 1.69 1.41 2bjoA1 LYS 123 HD3 -0.10 -0.08 0.00 -0.04 1.68 1.46 2bjoA1 LYS 123 HE2 -0.10 0.00 0.04 -0.04 2.99 2.89 2bjoA1 LYS 123 HE3 -0.20 0.17 0.04 -0.04 2.99 2.96 2bjoA1 ALA 124 H -0.04 0.46 -0.15 -0.55 8.40 8.11 2bjoA1 ALA 124 HA -0.04 0.04 0.37 -0.75 4.34 3.96 2bjoA1 ALA 124 HB3 -0.09 -0.01 0.10 -0.04 1.41 1.38 2bjoA1 THR 125 H 0.04 0.30 -0.40 -0.55 8.28 7.67 2bjoA1 THR 125 HA 0.05 0.15 0.72 -0.75 4.39 4.56 2bjoA1 THR 125 HB 0.18 -0.17 0.11 -0.04 4.32 4.40 2bjoA1 THR 125 HG23 0.26 -0.00 -0.08 -0.04 1.22 1.36 2bjoA1 ARG 126 H 0.03 0.35 -0.28 -0.55 8.46 8.00 2bjoA1 ARG 126 HA 0.05 -0.05 0.39 -0.75 4.34 3.98 2bjoA1 ARG 126 HB2 -0.01 0.18 0.25 -0.04 1.90 2.28 2bjoA1 ARG 126 HB3 0.00 0.02 0.15 -0.04 1.80 1.93 2bjoA1 ARG 126 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.60 2bjoA1 ARG 126 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.52 2bjoA1 ARG 126 HD2 0.00 -0.06 0.01 -0.04 3.22 3.14 2bjoA1 ARG 126 HD3 -0.00 -0.04 0.07 -0.04 3.22 3.21 2bjoA1 GLY 127 H 0.06 0.14 0.25 -0.55 8.43 8.33 2bjoA1 GLY 127 HA2 0.03 -0.03 0.35 -0.51 4.01 3.85 2bjoA1 GLY 127 HA3 0.02 0.11 0.43 -0.51 4.01 4.06 2bjoA1 ASN 128 H 0.05 0.47 -0.26 -0.55 8.53 8.25 2bjoA1 ASN 128 HA 0.02 0.12 0.85 -0.75 4.76 5.00 2bjoA1 ASN 128 HB2 0.03 0.10 0.06 -0.04 2.88 3.03 2bjoA1 ASN 128 HB3 0.01 -0.11 0.02 -0.04 2.79 2.67 2bjoA1 ASN 128 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 2bjoA1 ASN 128 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2bjoA1 VAL 129 H 0.08 0.46 0.26 -0.55 8.24 8.48 2bjoA1 VAL 129 HA 0.05 0.19 0.89 -0.75 4.13 4.51 2bjoA1 VAL 129 HB 0.16 0.01 0.04 -0.04 2.12 2.29 2bjoA1 VAL 129 HG13 0.11 0.01 -0.19 -0.04 0.97 0.86 2bjoA1 VAL 129 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 2bjoA1 ASP 130 H 0.05 0.19 0.08 -0.55 8.40 8.17 2bjoA1 ASP 130 HA 0.06 0.14 0.57 -0.75 4.63 4.65 2bjoA1 ASP 130 HB2 0.03 0.02 0.11 -0.04 2.71 2.82 2bjoA1 ASP 130 HB3 0.03 0.05 -0.00 -0.04 2.70 2.74 2bjoA1 VAL 131 H 0.12 0.33 -0.07 -0.55 8.24 8.08 2bjoA1 VAL 131 HA 0.01 0.14 0.42 -0.75 4.13 3.95 2bjoA1 VAL 131 HB 0.22 0.02 0.09 -0.04 2.12 2.41 2bjoA1 VAL 131 HG13 -0.17 -0.02 -0.29 -0.04 0.97 0.46 2bjoA1 VAL 131 HG23 0.28 0.01 -0.10 -0.04 0.95 1.10 2bjoA1 LYS 132 H -0.07 0.52 0.46 -0.55 8.42 8.78 2bjoA1 LYS 132 HA -0.08 0.11 0.72 -0.75 4.32 4.32 2bjoA1 LYS 132 HB2 -0.07 -0.07 0.24 -0.04 1.87 1.93 2bjoA1 LYS 132 HB3 -0.06 -0.00 -0.00 -0.04 1.79 1.69 2bjoA1 LYS 132 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.40 2bjoA1 LYS 132 HG3 -0.02 0.21 0.06 -0.04 1.46 1.67 2bjoA1 LYS 132 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 2bjoA1 LYS 132 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 2bjoA1 LYS 132 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2bjoA1 LYS 132 HE3 -0.00 0.09 0.05 -0.04 2.99 3.09 2bjoA1 LEU 133 H -0.12 0.24 0.20 -0.55 8.37 8.15 2bjoA1 LEU 133 HA -0.24 0.18 0.83 -0.75 4.35 4.36 2bjoA1 LEU 133 HB2 -0.12 -0.01 0.12 -0.04 1.64 1.59 2bjoA1 LEU 133 HB3 -0.15 -0.01 -0.05 -0.04 1.64 1.39 2bjoA1 LEU 133 HG -0.34 0.08 -0.16 -0.04 1.64 1.18 2bjoA1 LEU 133 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.53 2bjoA1 LEU 133 HD23 -0.55 0.00 -0.19 -0.04 0.89 0.11 2bjoA1 GLU 134 H -0.14 0.67 0.37 -0.55 8.60 8.96 2bjoA1 GLU 134 HA -0.05 0.14 0.94 -0.75 4.29 4.56 2bjoA1 GLU 134 HB2 -0.07 -0.05 0.09 -0.04 2.09 2.02 2bjoA1 GLU 134 HB3 -0.05 0.07 -0.02 -0.04 1.99 1.96 2bjoA1 GLU 134 HG2 -0.05 0.07 -0.12 -0.04 2.34 2.20 2bjoA1 GLU 134 HG3 -0.08 -0.07 -0.47 -0.04 2.34 1.68 2bjoA1 LEU 135 H -0.03 0.15 0.16 -0.55 8.37 8.11 2bjoA1 LEU 135 HA -0.02 0.26 1.00 -0.75 4.35 4.83 2bjoA1 LEU 135 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 2bjoA1 LEU 135 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.59 2bjoA1 LEU 135 HG 0.01 -0.01 -0.07 -0.04 1.64 1.52 2bjoA1 LEU 135 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 2bjoA1 LEU 135 HD23 0.01 0.02 -0.06 -0.04 0.89 0.83 2bjoA1 LYS 136 H -0.01 0.58 0.17 -0.55 8.42 8.60 2bjoA1 LYS 136 HA -0.01 0.24 0.54 -0.75 4.32 4.33 2bjoA1 LYS 136 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 2bjoA1 LYS 136 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.75 2bjoA1 LYS 136 HG2 -0.02 0.03 -0.34 -0.04 1.46 1.09 2bjoA1 LYS 136 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.32 2bjoA1 LYS 136 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.55 2bjoA1 LYS 136 HD3 -0.02 0.00 -0.16 -0.04 1.68 1.46 2bjoA1 LYS 136 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2bjoA1 LYS 136 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94