============================================================================= 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. PHE 3 1.000 57.170 81.771 25.550 -99.200 -91.000 TYR 6 0.840 49.645 72.713 25.634 -99.200 -91.000 TYR 8 0.840 53.848 62.198 27.485 -99.200 -91.000 TYR 9 0.840 57.920 59.739 29.005 -99.200 -91.000 PHE 12 1.000 56.654 66.436 28.266 -99.200 -91.000 TYR 46 0.840 69.411 72.316 33.771 -99.200 -91.000 HIS 50 0.900 57.260 79.330 41.979 -99.200 -91.000 TRP 56 1.040 55.780 72.136 38.725 -99.200 -91.000 TRP6 56 1.020 55.537 69.787 38.625 -99.200 -91.000 HIS 80 0.900 54.404 84.186 34.540 -99.200 -91.000 PHE 93 1.000 69.260 74.953 20.641 -99.200 -91.000 TRP 94 1.040 72.168 80.338 19.373 -99.200 -91.000 TRP6 94 1.020 72.939 78.875 17.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vubB1 MET 1 HA 0.02 -0.07 0.19 -0.75 4.52 3.90 2vubB1 MET 1 HB2 0.14 -0.04 -0.00 -0.04 2.15 2.21 2vubB1 MET 1 HB3 0.05 0.01 -0.05 -0.04 2.03 1.99 2vubB1 MET 1 HG2 0.03 -0.00 0.04 -0.04 2.63 2.65 2vubB1 MET 1 HG3 0.07 0.02 0.02 -0.04 2.56 2.64 2vubB1 MET 1 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.08 2vubB1 GLN 2 H -0.07 0.02 0.04 -0.55 8.47 7.92 2vubB1 GLN 2 HA -0.20 0.11 0.24 -0.75 4.36 3.76 2vubB1 GLN 2 HB2 -0.24 0.16 0.08 -0.04 2.15 2.11 2vubB1 GLN 2 HB3 -0.34 -0.11 0.05 -0.04 2.02 1.57 2vubB1 GLN 2 HG2 -2.23 -0.04 -0.16 -0.04 2.40 -0.07 2vubB1 GLN 2 HG3 -0.62 -0.02 -0.25 -0.04 2.39 1.45 2vubB1 GLN 2 HE21 -0.11 -0.11 -0.12 -0.04 6.97 6.59 2vubB1 GLN 2 HE22 -0.24 0.44 -0.31 -0.04 7.69 7.53 2vubB1 PHE 3 H -0.19 0.84 0.37 -0.55 8.34 8.80 2vubB1 PHE 3 HA 0.01 0.04 0.30 -0.75 4.62 4.21 2vubB1 PHE 3 HB2 0.01 0.17 0.05 -0.04 3.15 3.35 2vubB1 PHE 3 HB3 -0.01 -0.19 -0.17 -0.04 3.06 2.65 2vubB1 PHE 3 HD2 0.01 0.04 -0.07 -0.04 7.28 7.22 2vubB1 PHE 3 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 2vubB1 PHE 3 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2vubB1 LYS 4 H 0.05 0.47 -0.18 -0.55 8.42 8.21 2vubB1 LYS 4 HA -0.08 0.05 0.90 -0.75 4.32 4.44 2vubB1 LYS 4 HB2 0.02 0.37 0.07 -0.04 1.87 2.28 2vubB1 LYS 4 HB3 -0.69 -0.00 -0.04 -0.04 1.79 1.01 2vubB1 LYS 4 HG2 -0.08 -0.00 -0.00 -0.04 1.46 1.33 2vubB1 LYS 4 HG3 -0.15 0.03 0.10 -0.04 1.46 1.40 2vubB1 LYS 4 HD2 0.04 -0.10 -0.20 -0.04 1.69 1.39 2vubB1 LYS 4 HD3 0.04 0.06 -0.13 -0.04 1.68 1.61 2vubB1 LYS 4 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 2vubB1 LYS 4 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 2vubB1 VAL 5 H -0.24 0.55 0.37 -0.55 8.24 8.37 2vubB1 VAL 5 HA -0.07 0.37 1.09 -0.75 4.13 4.77 2vubB1 VAL 5 HB -0.15 -0.19 0.12 -0.04 2.12 1.86 2vubB1 VAL 5 HG13 -0.18 0.02 -0.14 -0.04 0.97 0.62 2vubB1 VAL 5 HG23 -0.08 0.00 -0.22 -0.04 0.95 0.62 2vubB1 TYR 6 H 0.14 0.61 0.36 -0.55 8.29 8.85 2vubB1 TYR 6 HA 0.02 0.26 0.97 -0.75 4.56 5.05 2vubB1 TYR 6 HB2 0.05 -0.03 -0.08 -0.04 3.06 2.96 2vubB1 TYR 6 HB3 0.02 0.05 -0.11 -0.04 2.98 2.90 2vubB1 TYR 6 HD2 0.01 0.03 -0.30 -0.04 7.15 6.85 2vubB1 TYR 6 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.79 2vubB1 THR 7 H 0.18 0.24 0.13 -0.55 8.28 8.27 2vubB1 THR 7 HA 0.17 0.56 1.12 -0.75 4.39 5.48 2vubB1 THR 7 HB 0.12 -0.08 0.19 -0.04 4.32 4.51 2vubB1 THR 7 HG23 0.03 0.01 -0.03 -0.04 1.22 1.20 2vubB1 TYR 8 H 0.28 0.22 0.19 -0.55 8.29 8.43 2vubB1 TYR 8 HA 0.01 0.28 0.46 -0.75 4.56 4.56 2vubB1 TYR 8 HB2 0.14 0.02 0.49 -0.04 3.06 3.67 2vubB1 TYR 8 HB3 0.08 -0.00 0.21 -0.04 2.98 3.23 2vubB1 TYR 8 HD2 0.07 -0.03 -0.17 -0.04 7.15 6.98 2vubB1 TYR 8 HE2 -0.55 -0.03 -0.13 -0.04 6.85 6.10 2vubB1 TYR 14 HA -0.33 0.00 0.25 -0.75 4.56 3.73 2vubB1 TYR 14 HB2 -0.12 -0.02 0.09 -0.04 3.06 2.97 2vubB1 TYR 14 HB3 -0.22 -0.01 0.23 -0.04 2.98 2.94 2vubB1 TYR 14 HD2 -0.04 -0.00 0.07 -0.04 7.15 7.13 2vubB1 TYR 14 HE2 0.09 0.01 0.01 -0.04 6.85 6.92 2vubB1 ARG 15 H -0.21 0.10 0.21 -0.55 8.46 8.00 2vubB1 ARG 15 HA 0.09 0.05 0.70 -0.75 4.34 4.43 2vubB1 ARG 15 HB2 0.05 0.09 -0.02 -0.04 1.90 1.97 2vubB1 ARG 15 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 2vubB1 ARG 15 HG2 -0.02 -0.01 -0.18 -0.04 1.67 1.42 2vubB1 ARG 15 HG3 0.06 -0.07 0.10 -0.04 1.67 1.73 2vubB1 ARG 15 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.25 2vubB1 ARG 15 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.21 2vubB1 LEU 16 H -0.29 0.17 0.26 -0.55 8.37 7.97 2vubB1 LEU 16 HA -0.08 0.40 1.15 -0.75 4.35 5.06 2vubB1 LEU 16 HB2 -0.57 -0.03 0.06 -0.04 1.64 1.06 2vubB1 LEU 16 HB3 -0.54 -0.02 -0.10 -0.04 1.64 0.94 2vubB1 LEU 16 HG -0.32 0.05 -0.07 -0.04 1.64 1.27 2vubB1 LEU 16 HD13 -0.19 0.05 -0.25 -0.04 0.93 0.51 2vubB1 LEU 16 HD23 -1.16 -0.01 -0.13 -0.04 0.89 -0.45 2vubB1 PHE 17 H 0.10 0.56 0.32 -0.55 8.34 8.77 2vubB1 PHE 17 HA -0.02 0.19 0.89 -0.75 4.62 4.92 2vubB1 PHE 17 HB2 0.09 0.02 -0.12 -0.04 3.15 3.10 2vubB1 PHE 17 HB3 0.05 -0.00 -0.24 -0.04 3.06 2.83 2vubB1 PHE 17 HD2 0.07 -0.01 -0.48 -0.04 7.28 6.82 2vubB1 PHE 17 HE2 -0.28 0.01 -0.33 -0.04 7.38 6.74 2vubB1 PHE 17 HZ -0.38 0.04 -0.12 -0.04 7.32 6.81 2vubB1 VAL 18 H 0.12 0.71 0.23 -0.55 8.24 8.74 2vubB1 VAL 18 HA 0.08 0.27 1.02 -0.75 4.13 4.74 2vubB1 VAL 18 HB 0.08 -0.03 0.07 -0.04 2.12 2.19 2vubB1 VAL 18 HG13 0.11 0.02 -0.29 -0.04 0.97 0.77 2vubB1 VAL 18 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.71 2vubB1 ASP 19 H 0.15 0.74 0.25 -0.55 8.40 8.99 2vubB1 ASP 19 HA 0.08 0.12 0.60 -0.75 4.63 4.68 2vubB1 ASP 19 HB2 0.31 0.01 0.04 -0.04 2.71 3.03 2vubB1 ASP 19 HB3 0.17 0.16 0.20 -0.04 2.70 3.19 2vubB1 VAL 20 H 0.02 0.63 0.32 -0.55 8.24 8.66 2vubB1 VAL 20 HA -0.16 0.08 0.97 -0.75 4.13 4.27 2vubB1 VAL 20 HB 0.04 -0.03 0.09 -0.04 2.12 2.18 2vubB1 VAL 20 HG13 0.10 0.03 -0.25 -0.04 0.97 0.82 2vubB1 VAL 20 HG23 0.05 0.02 -0.22 -0.04 0.95 0.76 2vubB1 GLN 21 H -0.05 0.14 0.06 -0.55 8.47 8.08 2vubB1 GLN 21 HA -0.04 0.08 0.65 -0.75 4.36 4.30 2vubB1 GLN 21 HB2 -0.02 -0.21 0.22 -0.04 2.15 2.10 2vubB1 GLN 21 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 2vubB1 GLN 21 HG2 -0.04 0.28 0.03 -0.04 2.40 2.63 2vubB1 GLN 21 HG3 -0.02 -0.07 0.13 -0.04 2.39 2.38 2vubB1 GLN 21 HE21 -0.03 -0.11 0.01 -0.04 6.97 6.79 2vubB1 GLN 21 HE22 -0.03 0.48 0.08 -0.04 7.69 8.18 2vubB1 SER 22 H -0.04 0.10 0.19 -0.55 8.46 8.16 2vubB1 SER 22 HA -0.09 0.07 0.44 -0.75 4.49 4.16 2vubB1 SER 22 HB2 -0.02 0.10 0.16 -0.04 3.95 4.15 2vubB1 SER 22 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2vubB1 ASP 23 H -0.05 0.14 0.20 -0.55 8.40 8.15 2vubB1 ASP 23 HA -0.03 0.23 0.57 -0.75 4.63 4.65 2vubB1 ASP 23 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 2vubB1 ASP 23 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 2vubB1 ILE 24 H -0.02 -0.04 -0.20 -0.55 8.25 7.44 2vubB1 ILE 24 HA -0.01 0.19 0.63 -0.75 4.18 4.24 2vubB1 ILE 24 HB -0.01 -0.07 0.06 -0.04 1.89 1.83 2vubB1 ILE 24 HG12 -0.00 0.03 0.02 -0.04 1.49 1.50 2vubB1 ILE 24 HG13 -0.00 0.03 -0.09 -0.04 1.21 1.11 2vubB1 ILE 24 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 2vubB1 ILE 24 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 2vubB1 ILE 25 H -0.02 0.14 -0.47 -0.55 8.25 7.34 2vubB1 ILE 25 HA -0.02 0.17 0.79 -0.75 4.18 4.37 2vubB1 ILE 25 HB -0.02 0.00 0.13 -0.04 1.89 1.96 2vubB1 ILE 25 HG12 -0.01 -0.15 -0.11 -0.04 1.49 1.17 2vubB1 ILE 25 HG13 -0.01 -0.00 -0.02 -0.04 1.21 1.14 2vubB1 ILE 25 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.67 2vubB1 ILE 25 HD13 -0.01 0.05 -0.11 -0.04 0.88 0.76 2vubB1 ASP 26 H -0.02 0.24 0.06 -0.55 8.40 8.13 2vubB1 ASP 26 HA -0.03 0.18 0.84 -0.75 4.63 4.87 2vubB1 ASP 26 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.75 2vubB1 ASP 26 HB3 -0.02 -0.03 -0.00 -0.04 2.70 2.60 2vubB1 THR 27 H -0.03 0.26 0.12 -0.55 8.28 8.08 2vubB1 THR 27 HA -0.02 0.11 0.43 -0.75 4.39 4.15 2vubB1 THR 27 HB -0.04 -0.23 0.07 -0.04 4.32 4.09 2vubB1 THR 27 HG23 -0.03 -0.00 -0.08 -0.04 1.22 1.07 2vubB1 PRO 28 HA -0.04 -0.09 0.29 -0.51 4.44 4.09 2vubB1 PRO 28 HB2 -0.03 0.06 0.04 -0.04 2.28 2.31 2vubB1 PRO 28 HB3 -0.03 0.04 -0.08 -0.04 2.02 1.92 2vubB1 PRO 28 HG2 -0.03 0.02 -0.08 -0.04 2.03 1.89 2vubB1 PRO 28 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.00 2vubB1 PRO 28 HD2 -0.03 0.05 0.37 -0.04 3.68 4.03 2vubB1 PRO 28 HD3 -0.02 0.19 -0.04 -0.04 3.65 3.74 2vubB1 GLY 29 H -0.04 0.20 -0.10 -0.55 8.43 7.95 2vubB1 GLY 29 HA2 -0.05 0.11 0.48 -0.51 4.01 4.05 2vubB1 GLY 29 HA3 -0.04 0.04 0.31 -0.51 4.01 3.81 2vubB1 ARG 30 H -0.05 0.07 -0.21 -0.55 8.46 7.71 2vubB1 ARG 30 HA -0.08 0.18 0.95 -0.75 4.34 4.64 2vubB1 ARG 30 HB2 -0.04 -0.04 -0.17 -0.04 1.90 1.60 2vubB1 ARG 30 HB3 -0.06 0.02 -0.14 -0.04 1.80 1.59 2vubB1 ARG 30 HG2 -0.06 0.09 -0.39 -0.04 1.67 1.27 2vubB1 ARG 30 HG3 -0.04 -0.11 -0.36 -0.04 1.67 1.12 2vubB1 ARG 30 HD2 -0.03 -0.01 -0.16 -0.04 3.22 2.98 2vubB1 ARG 30 HD3 -0.04 -0.00 -0.30 -0.04 3.22 2.84 2vubB1 ARG 31 H -0.08 0.56 0.26 -0.55 8.46 8.64 2vubB1 ARG 31 HA -0.05 0.08 0.71 -0.75 4.34 4.33 2vubB1 ARG 31 HB2 -0.10 0.03 -0.06 -0.04 1.90 1.73 2vubB1 ARG 31 HB3 -0.06 0.00 -0.02 -0.04 1.80 1.69 2vubB1 ARG 31 HG2 -0.10 -0.08 -0.54 -0.04 1.67 0.91 2vubB1 ARG 31 HG3 -0.13 0.06 -0.12 -0.04 1.67 1.44 2vubB1 ARG 31 HD2 -0.06 0.05 0.20 -0.04 3.22 3.37 2vubB1 ARG 31 HD3 -0.07 -0.00 -0.01 -0.04 3.22 3.10 2vubB1 MET 32 H -0.02 0.10 0.15 -0.55 8.47 8.15 2vubB1 MET 32 HA 0.00 0.18 0.67 -0.75 4.52 4.62 2vubB1 MET 32 HB2 0.01 -0.12 0.10 -0.04 2.15 2.10 2vubB1 MET 32 HB3 0.04 0.09 -0.07 -0.04 2.03 2.05 2vubB1 MET 32 HG2 -0.00 -0.06 -0.02 -0.04 2.63 2.51 2vubB1 MET 32 HG3 0.02 0.02 -0.04 -0.04 2.56 2.53 2vubB1 MET 32 HE3 -0.01 -0.01 -0.15 -0.04 2.10 1.89 2vubB1 VAL 33 H 0.03 0.76 0.40 -0.55 8.24 8.88 2vubB1 VAL 33 HA 0.09 0.20 1.05 -0.75 4.13 4.71 2vubB1 VAL 33 HB 0.24 -0.05 -0.18 -0.04 2.12 2.09 2vubB1 VAL 33 HG13 -0.01 -0.00 -0.41 -0.04 0.97 0.50 2vubB1 VAL 33 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.74 2vubB1 ILE 34 H 0.15 0.57 0.24 -0.55 8.25 8.67 2vubB1 ILE 34 HA 0.12 0.24 0.84 -0.75 4.18 4.62 2vubB1 ILE 34 HB 0.07 -0.07 0.08 -0.04 1.89 1.94 2vubB1 ILE 34 HG12 0.04 0.11 -0.02 -0.04 1.49 1.58 2vubB1 ILE 34 HG13 0.07 -0.08 -0.29 -0.04 1.21 0.87 2vubB1 ILE 34 HG23 0.04 0.06 -0.41 -0.04 0.93 0.58 2vubB1 ILE 34 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2vubB1 PRO 35 HA -0.55 0.14 0.75 -0.51 4.44 4.27 2vubB1 PRO 35 HB2 -0.23 0.07 0.01 -0.04 2.28 2.09 2vubB1 PRO 35 HB3 -0.37 0.03 0.08 -0.04 2.02 1.72 2vubB1 PRO 35 HG2 0.02 -0.07 0.06 -0.04 2.03 2.00 2vubB1 PRO 35 HG3 0.09 0.13 0.04 -0.04 2.03 2.25 2vubB1 PRO 35 HD2 0.10 0.11 -0.06 -0.04 3.68 3.78 2vubB1 PRO 35 HD3 0.25 0.18 -0.03 -0.04 3.65 4.01 2vubB1 LEU 36 H -0.38 0.60 0.34 -0.55 8.37 8.38 2vubB1 LEU 36 HA 0.00 0.29 0.98 -0.75 4.35 4.87 2vubB1 LEU 36 HB2 -0.39 -0.06 -0.01 -0.04 1.64 1.14 2vubB1 LEU 36 HB3 -0.05 -0.03 -0.08 -0.04 1.64 1.44 2vubB1 LEU 36 HG -0.18 0.00 -0.30 -0.04 1.64 1.12 2vubB1 LEU 36 HD13 -0.41 -0.03 -0.24 -0.04 0.93 0.21 2vubB1 LEU 36 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.58 2vubB1 ALA 37 H 0.18 0.58 0.30 -0.55 8.40 8.92 2vubB1 ALA 37 HA 0.20 0.15 0.81 -0.75 4.34 4.74 2vubB1 ALA 37 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 2vubB1 SER 38 H 0.05 0.16 0.14 -0.55 8.46 8.27 2vubB1 SER 38 HA -0.62 0.14 0.58 -0.75 4.49 3.83 2vubB1 SER 38 HB2 -0.18 0.06 0.19 -0.04 3.95 3.98 2vubB1 SER 38 HB3 -0.17 -0.07 0.13 -0.04 3.93 3.78 2vubB1 ALA 39 H -0.34 0.62 0.35 -0.55 8.40 8.49 2vubB1 ALA 39 HA -0.08 0.10 0.33 -0.75 4.34 3.94 2vubB1 ALA 39 HB3 -0.14 -0.00 -0.20 -0.04 1.41 1.03 2vubB1 ARG 40 H -0.19 0.03 -0.30 -0.55 8.46 7.45 2vubB1 ARG 40 HA -0.09 0.12 0.39 -0.75 4.34 4.01 2vubB1 ARG 40 HB2 -0.09 0.03 0.03 -0.04 1.90 1.83 2vubB1 ARG 40 HB3 -0.12 -0.01 0.07 -0.04 1.80 1.70 2vubB1 ARG 40 HG2 -0.21 -0.07 0.03 -0.04 1.67 1.37 2vubB1 ARG 40 HG3 -0.13 0.04 -0.11 -0.04 1.67 1.43 2vubB1 ARG 40 HD2 -0.11 -0.00 0.00 -0.04 3.22 3.07 2vubB1 ARG 40 HD3 -0.13 -0.01 -0.01 -0.04 3.22 3.03 2vubB1 LEU 41 H -0.10 0.39 -0.42 -0.55 8.37 7.69 2vubB1 LEU 41 HA -0.06 0.05 0.45 -0.75 4.35 4.04 2vubB1 LEU 41 HB2 -0.06 0.28 0.07 -0.04 1.64 1.89 2vubB1 LEU 41 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 2vubB1 LEU 41 HG -0.04 0.00 0.03 -0.04 1.64 1.59 2vubB1 LEU 41 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2vubB1 LEU 41 HD23 -0.05 -0.03 0.07 -0.04 0.89 0.84 2vubB1 LEU 42 H -0.07 0.42 -0.35 -0.55 8.37 7.82 2vubB1 LEU 42 HA -0.07 0.09 0.84 -0.75 4.35 4.45 2vubB1 LEU 42 HB2 -0.08 0.03 0.02 -0.04 1.64 1.58 2vubB1 LEU 42 HB3 -0.09 0.06 -0.03 -0.04 1.64 1.54 2vubB1 LEU 42 HG -0.15 -0.00 -0.03 -0.04 1.64 1.41 2vubB1 LEU 42 HD13 -0.09 -0.01 -0.33 -0.04 0.93 0.46 2vubB1 LEU 42 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 2vubB1 SER 43 H -0.05 0.06 0.10 -0.55 8.46 8.02 2vubB1 SER 43 HA -0.04 0.19 0.54 -0.75 4.49 4.42 2vubB1 SER 43 HB2 -0.03 -0.05 0.15 -0.04 3.95 3.99 2vubB1 SER 43 HB3 -0.03 0.09 0.09 -0.04 3.93 4.04 2vubB1 ASP 44 H -0.02 0.14 0.16 -0.55 8.40 8.13 2vubB1 ASP 44 HA -0.01 0.20 0.45 -0.75 4.63 4.52 2vubB1 ASP 44 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 2vubB1 ASP 44 HB3 -0.00 0.02 0.07 -0.04 2.70 2.75 2vubB1 LYS 45 H -0.02 -0.02 -0.39 -0.55 8.42 7.44 2vubB1 LYS 45 HA 0.00 0.11 0.41 -0.75 4.32 4.09 2vubB1 LYS 45 HB2 -0.00 0.02 0.08 -0.04 1.87 1.92 2vubB1 LYS 45 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 2vubB1 LYS 45 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2vubB1 LYS 45 HG3 -0.01 0.02 -0.22 -0.04 1.46 1.21 2vubB1 LYS 45 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 2vubB1 LYS 45 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.61 2vubB1 LYS 45 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2vubB1 LYS 45 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2vubB1 VAL 46 H -0.02 0.34 -0.50 -0.55 8.24 7.51 2vubB1 VAL 46 HA 0.01 0.01 0.55 -0.75 4.13 3.94 2vubB1 VAL 46 HB -0.05 0.15 0.02 -0.04 2.12 2.20 2vubB1 VAL 46 HG13 -0.15 0.02 -0.12 -0.04 0.97 0.68 2vubB1 VAL 46 HG23 -0.08 -0.04 -0.01 -0.04 0.95 0.77 2vubB1 SER 47 H 0.08 0.10 0.15 -0.55 8.46 8.25 2vubB1 SER 47 HA 0.05 0.03 0.35 -0.75 4.49 4.16 2vubB1 SER 47 HB2 0.06 0.11 0.16 -0.04 3.95 4.24 2vubB1 SER 47 HB3 0.13 0.04 0.17 -0.04 3.93 4.23 2vubB1 ARG 48 H 0.04 0.15 0.16 -0.55 8.46 8.26 2vubB1 ARG 48 HA 0.07 0.41 0.41 -0.75 4.34 4.48 2vubB1 ARG 48 HB2 0.03 -0.05 0.07 -0.04 1.90 1.90 2vubB1 ARG 48 HB3 0.03 -0.05 0.08 -0.04 1.80 1.82 2vubB1 ARG 48 HG2 0.04 0.08 0.04 -0.04 1.67 1.79 2vubB1 ARG 48 HG3 0.03 0.13 0.04 -0.04 1.67 1.82 2vubB1 ARG 48 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 2vubB1 ARG 48 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 2vubB1 GLU 49 H 0.02 -0.03 -0.20 -0.55 8.60 7.84 2vubB1 GLU 49 HA -0.01 0.12 0.47 -0.75 4.29 4.12 2vubB1 GLU 49 HB2 -0.01 -0.09 0.07 -0.04 2.09 2.02 2vubB1 GLU 49 HB3 -0.02 0.08 -0.07 -0.04 1.99 1.94 2vubB1 GLU 49 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2vubB1 GLU 49 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2vubB1 LEU 50 H -0.04 -0.03 -0.19 -0.55 8.37 7.56 2vubB1 LEU 50 HA -0.22 0.16 0.60 -0.75 4.35 4.14 2vubB1 LEU 50 HB2 -0.17 -0.03 0.04 -0.04 1.64 1.44 2vubB1 LEU 50 HB3 -0.24 0.00 0.06 -0.04 1.64 1.43 2vubB1 LEU 50 HG -1.21 -0.02 -0.11 -0.04 1.64 0.26 2vubB1 LEU 50 HD13 -0.30 0.02 0.04 -0.04 0.93 0.65 2vubB1 LEU 50 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 2vubB1 TYR 51 H 0.04 0.29 -0.26 -0.55 8.29 7.81 2vubB1 TYR 51 HA -0.01 0.27 0.95 -0.75 4.56 5.02 2vubB1 TYR 51 HB2 -0.01 0.11 0.11 -0.04 3.06 3.23 2vubB1 TYR 51 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.94 2vubB1 TYR 51 HD2 -0.01 0.12 0.04 -0.04 7.15 7.25 2vubB1 TYR 51 HE2 -0.02 -0.08 -0.05 -0.04 6.85 6.66 2vubB1 PRO 52 HA 0.04 0.10 0.47 -0.51 4.44 4.54 2vubB1 PRO 52 HB2 0.02 -0.08 -0.09 -0.04 2.28 2.09 2vubB1 PRO 52 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2vubB1 PRO 52 HG2 -0.01 -0.04 -0.09 -0.04 2.03 1.85 2vubB1 PRO 52 HG3 -0.01 0.20 -0.04 -0.04 2.03 2.14 2vubB1 PRO 52 HD2 0.01 0.01 0.13 -0.04 3.68 3.80 2vubB1 PRO 52 HD3 -0.05 0.25 -0.52 -0.04 3.65 3.30 2vubB1 VAL 53 H 0.03 0.13 0.23 -0.55 8.24 8.09 2vubB1 VAL 53 HA 0.02 0.32 1.04 -0.75 4.13 4.76 2vubB1 VAL 53 HB 0.03 -0.07 0.17 -0.04 2.12 2.21 2vubB1 VAL 53 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 2vubB1 VAL 53 HG23 0.01 0.01 -0.03 -0.04 0.95 0.91 2vubB1 VAL 54 H 0.03 0.72 0.33 -0.55 8.24 8.77 2vubB1 VAL 54 HA 0.09 0.18 0.91 -0.75 4.13 4.55 2vubB1 VAL 54 HB 0.08 -0.01 -0.02 -0.04 2.12 2.13 2vubB1 VAL 54 HG13 0.01 0.00 -0.24 -0.04 0.97 0.70 2vubB1 VAL 54 HG23 0.08 0.01 -0.24 -0.04 0.95 0.77 2vubB1 HIS 55 H 0.26 0.18 0.11 -0.55 8.41 8.42 2vubB1 HIS 55 HA 0.22 0.33 1.03 -0.75 4.63 5.45 2vubB1 HIS 55 HB2 0.10 -0.06 0.08 -0.04 3.26 3.35 2vubB1 HIS 55 HB3 0.09 0.13 -0.13 -0.04 3.20 3.24 2vubB1 HIS 55 HD2 0.03 0.07 -0.33 -0.04 6.97 6.69 2vubB1 HIS 55 HE1 0.03 0.02 -0.13 -0.04 7.75 7.62 2vubB1 ILE 56 H 0.43 0.50 -0.01 -0.55 8.25 8.62 2vubB1 ILE 56 HA 0.13 0.13 0.74 -0.75 4.18 4.42 2vubB1 ILE 56 HB 0.27 -0.02 0.07 -0.04 1.89 2.17 2vubB1 ILE 56 HG12 0.04 -0.04 -0.42 -0.04 1.49 1.02 2vubB1 ILE 56 HG13 -0.45 -0.00 -0.18 -0.04 1.21 0.54 2vubB1 ILE 56 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2vubB1 ILE 56 HD13 -0.02 0.05 -0.17 -0.04 0.88 0.70 2vubB1 GLY 57 H 0.11 0.20 -0.01 -0.55 8.43 8.19 2vubB1 GLY 57 HA2 0.08 0.06 0.32 -0.51 4.01 3.96 2vubB1 GLY 57 HA3 0.11 0.06 0.66 -0.51 4.01 4.33 2vubB1 ASP 58 H 0.09 0.13 0.20 -0.55 8.40 8.27 2vubB1 ASP 58 HA 0.08 0.22 0.79 -0.75 4.63 4.96 2vubB1 ASP 58 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 2vubB1 ASP 58 HB3 0.03 0.01 0.02 -0.04 2.70 2.72 2vubB1 GLU 59 H 0.13 0.17 -0.03 -0.55 8.60 8.32 2vubB1 GLU 59 HA -0.08 0.13 0.72 -0.75 4.29 4.31 2vubB1 GLU 59 HB2 0.09 0.09 0.05 -0.04 2.09 2.28 2vubB1 GLU 59 HB3 -0.46 0.02 0.05 -0.04 1.99 1.55 2vubB1 GLU 59 HG2 -0.08 0.03 -0.01 -0.04 2.34 2.23 2vubB1 GLU 59 HG3 0.04 -0.12 0.04 -0.04 2.34 2.27 2vubB1 SER 60 H -0.30 0.11 0.20 -0.55 8.46 7.93 2vubB1 SER 60 HA -0.35 0.31 0.89 -0.75 4.49 4.59 2vubB1 SER 60 HB2 -0.20 -0.09 0.13 -0.04 3.95 3.75 2vubB1 SER 60 HB3 -0.23 0.05 -0.02 -0.04 3.93 3.69 2vubB1 TRP 61 H 0.02 0.81 0.39 -0.55 7.97 8.64 2vubB1 TRP 61 HA -0.07 0.05 1.05 -0.75 4.62 4.89 2vubB1 TRP 61 HB2 -0.06 -0.03 -0.10 -0.04 3.23 3.00 2vubB1 TRP 61 HB3 -0.06 0.05 -0.07 -0.04 3.23 3.12 2vubB1 TRP 61 HD1 -0.05 0.02 -0.24 -0.04 7.22 6.91 2vubB1 TRP 61 HE1 -0.01 0.10 -0.10 -0.04 10.20 10.16 2vubB1 TRP 61 HE3 -0.06 0.02 -0.59 -0.04 7.59 6.91 2vubB1 TRP 61 HZ2 -0.01 0.01 -0.07 -0.04 7.44 7.33 2vubB1 TRP 61 HZ3 -0.05 0.01 -0.14 -0.04 7.13 6.91 2vubB1 TRP 61 HH2 -0.02 0.01 -0.06 -0.04 7.19 7.08 2vubB1 ARG 62 H 0.16 0.72 0.27 -0.55 8.46 9.06 2vubB1 ARG 62 HA 0.07 0.32 0.91 -0.75 4.34 4.89 2vubB1 ARG 62 HB2 0.03 -0.05 -0.03 -0.04 1.90 1.81 2vubB1 ARG 62 HB3 0.06 0.06 -0.15 -0.04 1.80 1.72 2vubB1 ARG 62 HG2 -0.01 -0.13 -0.17 -0.04 1.67 1.33 2vubB1 ARG 62 HG3 -0.03 0.00 -0.07 -0.04 1.67 1.53 2vubB1 ARG 62 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.13 2vubB1 ARG 62 HD3 0.05 0.12 -0.16 -0.04 3.22 3.19 2vubB1 MET 63 H 0.10 0.65 0.09 -0.55 8.47 8.76 2vubB1 MET 63 HA 0.06 0.15 0.72 -0.75 4.52 4.69 2vubB1 MET 63 HB2 0.05 0.06 0.16 -0.04 2.15 2.38 2vubB1 MET 63 HB3 0.04 -0.02 -0.04 -0.04 2.03 1.97 2vubB1 MET 63 HG2 0.03 0.02 -0.14 -0.04 2.63 2.50 2vubB1 MET 63 HG3 0.04 0.00 -0.17 -0.04 2.56 2.40 2vubB1 MET 63 HE3 0.04 0.01 -0.05 -0.04 2.10 2.06 2vubB1 MET 64 H 0.06 0.78 0.13 -0.55 8.47 8.89 2vubB1 MET 64 HA 0.31 0.06 0.53 -0.75 4.52 4.67 2vubB1 MET 64 HB2 0.05 0.10 0.11 -0.04 2.15 2.37 2vubB1 MET 64 HB3 0.09 -0.06 0.04 -0.04 2.03 2.06 2vubB1 MET 64 HG2 0.04 0.08 -0.20 -0.04 2.63 2.51 2vubB1 MET 64 HG3 0.02 -0.01 -0.13 -0.04 2.56 2.39 2vubB1 MET 64 HE3 -0.16 -0.00 -0.09 -0.04 2.10 1.80 2vubB1 THR 65 H 0.07 0.58 -0.05 -0.55 8.28 8.33 2vubB1 THR 65 HA -0.02 0.00 0.25 -0.75 4.39 3.87 2vubB1 THR 65 HB -0.34 -0.00 0.13 -0.04 4.32 4.06 2vubB1 THR 65 HG23 -0.17 -0.01 -0.10 -0.04 1.22 0.89 2vubB1 THR 66 H 0.04 0.09 -0.21 -0.55 8.28 7.65 2vubB1 THR 66 HA -0.09 0.14 0.50 -0.75 4.39 4.19 2vubB1 THR 66 HB 0.01 0.03 0.14 -0.04 4.32 4.46 2vubB1 THR 66 HG23 -0.11 0.00 0.01 -0.04 1.22 1.09 2vubB1 ASP 67 H 0.06 0.54 -0.47 -0.55 8.40 7.98 2vubB1 ASP 67 HA 0.05 0.16 0.82 -0.75 4.63 4.90 2vubB1 ASP 67 HB2 0.07 0.10 0.09 -0.04 2.71 2.93 2vubB1 ASP 67 HB3 0.08 -0.03 0.17 -0.04 2.70 2.88 2vubB1 MET 68 H 0.02 0.24 -0.21 -0.55 8.47 7.97 2vubB1 MET 68 HA 0.08 0.12 0.61 -0.75 4.52 4.58 2vubB1 MET 68 HB2 0.01 0.11 0.18 -0.04 2.15 2.41 2vubB1 MET 68 HB3 0.01 -0.04 0.08 -0.04 2.03 2.03 2vubB1 MET 68 HG2 0.06 -0.03 -0.18 -0.04 2.63 2.44 2vubB1 MET 68 HG3 0.06 0.01 -0.10 -0.04 2.56 2.49 2vubB1 MET 68 HE3 0.07 -0.00 -0.06 -0.04 2.10 2.06 2vubB1 ALA 69 H 0.08 0.58 0.41 -0.55 8.40 8.92 2vubB1 ALA 69 HA 0.04 0.07 0.63 -0.75 4.34 4.32 2vubB1 ALA 69 HB3 0.05 0.04 -0.06 -0.04 1.41 1.40 2vubB1 SER 70 H 0.01 0.17 0.15 -0.55 8.46 8.24 2vubB1 SER 70 HA -0.02 0.12 0.67 -0.75 4.49 4.50 2vubB1 SER 70 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2vubB1 SER 70 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 2vubB1 VAL 71 H -0.08 0.56 0.29 -0.55 8.24 8.46 2vubB1 VAL 71 HA -0.12 0.21 0.87 -0.75 4.13 4.33 2vubB1 VAL 71 HB -0.20 0.03 -0.07 -0.04 2.12 1.84 2vubB1 VAL 71 HG13 -0.27 0.01 -0.27 -0.04 0.97 0.40 2vubB1 VAL 71 HG23 -0.30 0.01 -0.16 -0.04 0.95 0.46 2vubB1 PRO 72 HA -0.10 0.24 0.74 -0.51 4.44 4.81 2vubB1 PRO 72 HB2 -0.10 -0.09 0.06 -0.04 2.28 2.11 2vubB1 PRO 72 HB3 -0.08 0.05 0.13 -0.04 2.02 2.07 2vubB1 PRO 72 HG2 -0.17 -0.02 0.10 -0.04 2.03 1.91 2vubB1 PRO 72 HG3 -0.10 0.07 0.07 -0.04 2.03 2.03 2vubB1 PRO 72 HD2 -0.15 0.13 0.22 -0.04 3.68 3.85 2vubB1 PRO 72 HD3 -0.09 0.16 0.13 -0.04 3.65 3.81 2vubB1 VAL 73 H -0.10 0.68 0.26 -0.55 8.24 8.53 2vubB1 VAL 73 HA -0.17 0.09 0.34 -0.75 4.13 3.64 2vubB1 VAL 73 HB -0.12 0.02 0.03 -0.04 2.12 2.01 2vubB1 VAL 73 HG13 -0.11 -0.00 -0.16 -0.04 0.97 0.66 2vubB1 VAL 73 HG23 -0.08 0.06 0.04 -0.04 0.95 0.93 2vubB1 SER 74 H -0.11 0.06 -0.30 -0.55 8.46 7.56 2vubB1 SER 74 HA -0.10 0.12 0.40 -0.75 4.49 4.16 2vubB1 SER 74 HB2 -0.08 0.02 0.07 -0.04 3.95 3.93 2vubB1 SER 74 HB3 -0.07 -0.03 0.07 -0.04 3.93 3.86 2vubB1 VAL 75 H -0.19 0.37 -0.43 -0.55 8.24 7.44 2vubB1 VAL 75 HA -0.21 0.19 0.80 -0.75 4.13 4.16 2vubB1 VAL 75 HB -0.25 -0.11 -0.03 -0.04 2.12 1.70 2vubB1 VAL 75 HG13 -0.44 0.08 -0.16 -0.04 0.97 0.40 2vubB1 VAL 75 HG23 -0.50 -0.00 0.06 -0.04 0.95 0.47 2vubB1 ILE 76 H -0.20 0.28 -0.28 -0.55 8.25 7.50 2vubB1 ILE 76 HA -0.18 0.05 0.56 -0.75 4.18 3.85 2vubB1 ILE 76 HB -0.27 0.12 0.14 -0.04 1.89 1.84 2vubB1 ILE 76 HG12 -0.23 -0.03 -0.16 -0.04 1.49 1.03 2vubB1 ILE 76 HG13 -0.25 0.03 -0.18 -0.04 1.21 0.77 2vubB1 ILE 76 HG23 -0.54 0.01 -0.18 -0.04 0.93 0.18 2vubB1 ILE 76 HD13 -0.27 -0.02 -0.14 -0.04 0.88 0.41 2vubB1 GLY 77 H 0.01 0.67 0.28 -0.55 8.43 8.84 2vubB1 GLY 77 HA2 -0.01 0.12 0.44 -0.51 4.01 4.04 2vubB1 GLY 77 HA3 0.05 -0.14 0.33 -0.51 4.01 3.74 2vubB1 GLU 78 H 0.07 0.05 0.13 -0.55 8.60 8.30 2vubB1 GLU 78 HA 0.11 0.13 0.56 -0.75 4.29 4.34 2vubB1 GLU 78 HB2 0.05 -0.06 0.11 -0.04 2.09 2.15 2vubB1 GLU 78 HB3 0.05 0.12 -0.07 -0.04 1.99 2.05 2vubB1 GLU 78 HG2 0.04 0.00 0.02 -0.04 2.34 2.35 2vubB1 GLU 78 HG3 0.03 -0.01 0.03 -0.04 2.34 2.35 2vubB1 GLU 79 H 0.10 0.11 0.18 -0.55 8.60 8.45 2vubB1 GLU 79 HA -0.22 0.22 0.69 -0.75 4.29 4.22 2vubB1 GLU 79 HB2 0.06 0.04 0.13 -0.04 2.09 2.28 2vubB1 GLU 79 HB3 -0.00 -0.05 0.16 -0.04 1.99 2.06 2vubB1 GLU 79 HG2 -0.16 -0.05 -0.17 -0.04 2.34 1.93 2vubB1 GLU 79 HG3 -0.42 0.05 0.06 -0.04 2.34 1.99 2vubB1 VAL 80 H -0.16 0.64 0.40 -0.55 8.24 8.58 2vubB1 VAL 80 HA -0.03 0.18 0.89 -0.75 4.13 4.41 2vubB1 VAL 80 HB -0.05 -0.06 -0.02 -0.04 2.12 1.96 2vubB1 VAL 80 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.81 2vubB1 VAL 80 HG23 -0.13 0.03 -0.18 -0.04 0.95 0.63 2vubB1 ALA 81 H -0.14 0.29 0.30 -0.55 8.40 8.31 2vubB1 ALA 81 HA -0.03 0.14 0.56 -0.75 4.34 4.25 2vubB1 ALA 81 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 2vubB1 ASP 82 H 0.02 0.26 0.21 -0.55 8.40 8.33 2vubB1 ASP 82 HA 0.01 0.23 1.02 -0.75 4.63 5.14 2vubB1 ASP 82 HB2 0.01 0.05 -0.04 -0.04 2.71 2.69 2vubB1 ASP 82 HB3 0.05 -0.02 0.17 -0.04 2.70 2.85 2vubB1 LEU 83 H 0.08 0.93 0.29 -0.55 8.37 9.12 2vubB1 LEU 83 HA 0.08 0.17 0.93 -0.75 4.35 4.78 2vubB1 LEU 83 HB2 0.03 0.12 0.10 -0.04 1.64 1.85 2vubB1 LEU 83 HB3 -0.11 -0.08 0.15 -0.04 1.64 1.56 2vubB1 LEU 83 HG 0.01 -0.00 -0.25 -0.04 1.64 1.36 2vubB1 LEU 83 HD13 -0.00 0.00 -0.16 -0.04 0.93 0.73 2vubB1 LEU 83 HD23 0.07 0.02 -0.14 -0.04 0.89 0.81 2vubB1 SER 84 H 0.10 0.17 -0.17 -0.55 8.46 8.02 2vubB1 SER 84 HA -0.18 0.11 0.39 -0.75 4.49 4.05 2vubB1 SER 84 HB2 0.06 0.03 -0.06 -0.04 3.95 3.93 2vubB1 SER 84 HB3 0.11 0.06 0.09 -0.04 3.93 4.15 2vubB1 HIS 85 H 0.26 0.15 -0.23 -0.55 8.41 8.05 2vubB1 HIS 85 HA -0.06 0.10 0.44 -0.75 4.63 4.36 2vubB1 HIS 85 HB2 -0.02 0.03 0.12 -0.04 3.26 3.35 2vubB1 HIS 85 HB3 -0.02 0.01 0.09 -0.04 3.20 3.24 2vubB1 HIS 85 HD2 -0.00 0.00 -0.07 -0.04 6.97 6.85 2vubB1 HIS 85 HE1 0.02 0.12 0.14 -0.04 7.75 7.98 2vubB1 ARG 86 H -0.50 0.46 -0.54 -0.55 8.46 7.33 2vubB1 ARG 86 HA -0.24 0.16 0.84 -0.75 4.34 4.35 2vubB1 ARG 86 HB2 -0.33 0.18 0.09 -0.04 1.90 1.80 2vubB1 ARG 86 HB3 -0.20 -0.06 0.17 -0.04 1.80 1.67 2vubB1 ARG 86 HG2 -1.31 -0.08 -0.10 -0.04 1.67 0.13 2vubB1 ARG 86 HG3 -0.25 0.02 0.02 -0.04 1.67 1.41 2vubB1 ARG 86 HD2 -0.18 0.07 -0.14 -0.04 3.22 2.93 2vubB1 ARG 86 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 2vubB1 GLU 87 H -0.37 0.49 -0.26 -0.55 8.60 7.91 2vubB1 GLU 87 HA -0.88 0.03 0.34 -0.75 4.29 3.03 2vubB1 GLU 87 HB2 -0.71 0.06 0.17 -0.04 2.09 1.57 2vubB1 GLU 87 HB3 -0.25 0.05 0.15 -0.04 1.99 1.89 2vubB1 GLU 87 HG2 -0.08 -0.02 -0.27 -0.04 2.34 1.93 2vubB1 GLU 87 HG3 -0.09 -0.05 -0.06 -0.04 2.34 2.10 2vubB1 ASN 88 H -0.13 0.16 -0.24 -0.55 8.53 7.77 2vubB1 ASN 88 HA -0.03 0.07 0.42 -0.75 4.76 4.47 2vubB1 ASN 88 HB2 -0.05 0.02 0.09 -0.04 2.88 2.90 2vubB1 ASN 88 HB3 -0.03 0.05 -0.06 -0.04 2.79 2.71 2vubB1 ASN 88 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 2vubB1 ASN 88 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.70 2vubB1 ASP 89 H -0.08 0.21 -0.11 -0.55 8.40 7.86 2vubB1 ASP 89 HA -0.02 0.06 0.50 -0.75 4.63 4.42 2vubB1 ASP 89 HB2 -0.06 0.09 0.15 -0.04 2.71 2.84 2vubB1 ASP 89 HB3 -0.02 0.06 0.07 -0.04 2.70 2.76 2vubB1 ILE 90 H -0.08 0.47 -0.08 -0.55 8.25 8.00 2vubB1 ILE 90 HA 0.02 0.07 0.42 -0.75 4.18 3.93 2vubB1 ILE 90 HB 0.01 0.06 0.09 -0.04 1.89 2.01 2vubB1 ILE 90 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 2vubB1 ILE 90 HG13 -0.10 0.13 -0.00 -0.04 1.21 1.20 2vubB1 ILE 90 HG23 0.21 -0.01 -0.07 -0.04 0.93 1.02 2vubB1 ILE 90 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 2vubB1 LYS 91 H 0.02 0.59 -0.08 -0.55 8.42 8.39 2vubB1 LYS 91 HA 0.12 0.01 0.38 -0.75 4.32 4.08 2vubB1 LYS 91 HB2 0.08 0.17 0.17 -0.04 1.87 2.25 2vubB1 LYS 91 HB3 0.05 0.06 0.11 -0.04 1.79 1.97 2vubB1 LYS 91 HG2 0.10 -0.02 -0.03 -0.04 1.46 1.46 2vubB1 LYS 91 HG3 0.13 -0.02 0.06 -0.04 1.46 1.59 2vubB1 LYS 91 HD2 0.11 -0.01 -0.01 -0.04 1.69 1.73 2vubB1 LYS 91 HD3 0.06 -0.00 -0.02 -0.04 1.68 1.68 2vubB1 LYS 91 HE2 0.08 0.00 -0.01 -0.04 2.99 3.02 2vubB1 LYS 91 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.04 2vubB1 ASN 92 H 0.02 0.47 -0.19 -0.55 8.53 8.29 2vubB1 ASN 92 HA 0.04 -0.03 0.42 -0.75 4.76 4.45 2vubB1 ASN 92 HB2 0.00 0.14 0.22 -0.04 2.88 3.19 2vubB1 ASN 92 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.71 2vubB1 ASN 92 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 2vubB1 ASN 92 HD22 0.04 -0.03 0.04 -0.04 7.74 7.75 2vubB1 ALA 93 H -0.00 0.49 -0.13 -0.55 8.40 8.21 2vubB1 ALA 93 HA -0.08 0.10 0.54 -0.75 4.34 4.14 2vubB1 ALA 93 HB3 -0.06 0.06 0.17 -0.04 1.41 1.54 2vubB1 ILE 94 H 0.01 0.55 -0.03 -0.55 8.25 8.23 2vubB1 ILE 94 HA -0.12 0.04 0.46 -0.75 4.18 3.80 2vubB1 ILE 94 HB 0.10 0.08 0.17 -0.04 1.89 2.20 2vubB1 ILE 94 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 2vubB1 ILE 94 HG13 0.02 0.05 0.08 -0.04 1.21 1.33 2vubB1 ILE 94 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.02 2vubB1 ILE 94 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.88 2vubB1 ASN 95 H 0.08 0.65 -0.06 -0.55 8.53 8.66 2vubB1 ASN 95 HA 0.20 -0.01 0.42 -0.75 4.76 4.63 2vubB1 ASN 95 HB2 0.12 0.10 0.14 -0.04 2.88 3.20 2vubB1 ASN 95 HB3 0.24 -0.06 0.01 -0.04 2.79 2.94 2vubB1 ASN 95 HD21 0.14 -0.07 -0.02 -0.04 7.03 7.03 2vubB1 ASN 95 HD22 0.12 -0.02 -0.10 -0.04 7.74 7.70 2vubB1 LEU 96 H -0.02 0.54 -0.32 -0.55 8.37 8.02 2vubB1 LEU 96 HA 0.01 -0.06 0.43 -0.75 4.35 3.98 2vubB1 LEU 96 HB2 -0.02 -0.00 0.09 -0.04 1.64 1.67 2vubB1 LEU 96 HB3 -0.08 0.23 0.19 -0.04 1.64 1.93 2vubB1 LEU 96 HG -0.09 0.04 -0.27 -0.04 1.64 1.29 2vubB1 LEU 96 HD13 -0.01 -0.04 0.03 -0.04 0.93 0.87 2vubB1 LEU 96 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.64 2vubB1 MET 97 H -0.21 0.49 -0.09 -0.55 8.47 8.11 2vubB1 MET 97 HA -0.25 -0.00 0.40 -0.75 4.52 3.91 2vubB1 MET 97 HB2 -0.34 -0.01 0.11 -0.04 2.15 1.86 2vubB1 MET 97 HB3 -0.59 0.10 0.15 -0.04 2.03 1.65 2vubB1 MET 97 HG2 -0.78 0.02 -0.23 -0.04 2.63 1.60 2vubB1 MET 97 HG3 -0.34 -0.05 0.05 -0.04 2.56 2.17 2vubB1 MET 97 HE3 -0.67 -0.01 -0.02 -0.04 2.10 1.36 2vubB1 PHE 98 H -0.41 0.31 -0.21 -0.55 8.34 7.48 2vubB1 PHE 98 HA -0.56 0.14 0.78 -0.75 4.62 4.23 2vubB1 PHE 98 HB2 -1.23 0.01 0.13 -0.04 3.15 2.02 2vubB1 PHE 98 HB3 -2.24 -0.04 -0.01 -0.04 3.06 0.73 2vubB1 PHE 98 HD2 -0.34 0.04 -0.01 -0.04 7.28 6.93 2vubB1 PHE 98 HE2 -0.11 -0.03 -0.03 -0.04 7.38 7.17 2vubB1 PHE 98 HZ -0.08 -0.03 -0.04 -0.04 7.32 7.14 2vubB1 TRP 99 H -0.30 0.55 0.10 -0.55 7.97 7.77 2vubB1 TRP 99 HA 0.07 0.22 0.91 -0.75 4.62 5.06 2vubB1 TRP 99 HB2 0.05 0.03 0.05 -0.04 3.23 3.32 2vubB1 TRP 99 HB3 0.04 -0.06 0.12 -0.04 3.23 3.29 2vubB1 TRP 99 HD1 0.08 -0.02 0.06 -0.04 7.22 7.30 2vubB1 TRP 99 HE1 0.03 -0.03 -0.02 -0.04 10.20 10.13 2vubB1 TRP 99 HE3 0.05 0.07 -0.05 -0.04 7.59 7.62 2vubB1 TRP 99 HZ2 -0.16 -0.03 -0.03 -0.04 7.44 7.18 2vubB1 TRP 99 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 2vubB1 TRP 99 HH2 -0.06 -0.03 -0.02 -0.04 7.19 7.03 2vubB1 GLY 100 H -0.00 0.40 -0.09 -0.55 8.43 8.19 2vubB1 GLY 100 HA2 0.07 -0.15 0.36 -0.51 4.01 3.78 2vubB1 GLY 100 HA3 0.01 0.11 0.35 -0.51 4.01 3.98 2vubB1 ILE 101 H 0.05 0.03 0.09 -0.55 8.25 7.87 2vubB1 ILE 101 HA 0.05 0.29 0.74 -0.75 4.18 4.51 2vubB1 ILE 101 HB 0.05 -0.05 0.10 -0.04 1.89 1.95 2vubB1 ILE 101 HG12 0.09 0.09 -0.06 -0.04 1.49 1.57 2vubB1 ILE 101 HG13 0.06 -0.06 0.00 -0.04 1.21 1.16 2vubB1 ILE 101 HG23 0.04 -0.01 0.05 -0.04 0.93 0.97 2vubB1 ILE 101 HD13 0.09 0.04 -0.09 -0.04 0.88 0.88