============================================================================= 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 2.802 30.279 11.810 -99.200 -91.000 TYR 6 0.840 1.087 19.468 16.219 -99.200 -91.000 TYR 8 0.840 4.674 13.070 9.417 -99.200 -91.000 TYR 14 0.840 11.233 14.624 4.362 -99.200 -91.000 PHE 17 1.000 2.517 16.807 11.416 -99.200 -91.000 TYR 51 0.840 13.052 23.966 -0.785 -99.200 -91.000 HIS 55 0.900 18.608 26.632 14.027 -99.200 -91.000 TRP 61 1.040 15.161 19.577 12.939 -99.200 -91.000 TRP6 61 1.020 14.821 17.254 12.633 -99.200 -91.000 HIS 85 0.900 10.785 30.377 17.093 -99.200 -91.000 PHE 98 1.000 0.999 27.861 -2.783 -99.200 -91.000 TRP 99 1.040 0.804 33.586 -4.369 -99.200 -91.000 TRP6 99 1.020 -0.725 32.582 -5.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4vubA1 MET 1 HA 0.02 -0.05 0.19 -0.75 4.52 3.93 4vubA1 MET 1 HB2 0.07 0.01 0.04 -0.04 2.15 2.23 4vubA1 MET 1 HB3 0.09 -0.04 -0.02 -0.04 2.03 2.02 4vubA1 MET 1 HG2 0.03 0.09 -0.10 -0.04 2.63 2.61 4vubA1 MET 1 HG3 0.02 -0.03 0.06 -0.04 2.56 2.56 4vubA1 MET 1 HE3 0.04 0.01 -0.04 -0.04 2.10 2.06 4vubA1 GLN 2 H -0.05 0.05 0.05 -0.55 8.47 7.97 4vubA1 GLN 2 HA -0.20 0.07 0.22 -0.75 4.36 3.69 4vubA1 GLN 2 HB2 -0.21 0.18 0.09 -0.04 2.15 2.17 4vubA1 GLN 2 HB3 -0.26 -0.11 0.07 -0.04 2.02 1.68 4vubA1 GLN 2 HG2 -2.21 -0.03 -0.19 -0.04 2.40 -0.07 4vubA1 GLN 2 HG3 -0.66 -0.01 -0.28 -0.04 2.39 1.40 4vubA1 GLN 2 HE21 -0.11 -0.11 -0.14 -0.04 6.97 6.57 4vubA1 GLN 2 HE22 -0.29 0.41 -0.37 -0.04 7.69 7.40 4vubA1 PHE 3 H -0.24 0.95 0.34 -0.55 8.34 8.84 4vubA1 PHE 3 HA 0.01 0.06 0.31 -0.75 4.62 4.25 4vubA1 PHE 3 HB2 0.01 0.20 0.15 -0.04 3.15 3.48 4vubA1 PHE 3 HB3 -0.01 -0.25 -0.15 -0.04 3.06 2.62 4vubA1 PHE 3 HD2 0.01 0.04 -0.10 -0.04 7.28 7.19 4vubA1 PHE 3 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 4vubA1 PHE 3 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 4vubA1 LYS 4 H 0.06 0.55 -0.24 -0.55 8.42 8.25 4vubA1 LYS 4 HA -0.09 -0.00 0.84 -0.75 4.32 4.31 4vubA1 LYS 4 HB2 0.05 0.00 0.14 -0.04 1.87 2.01 4vubA1 LYS 4 HB3 -0.49 0.00 0.08 -0.04 1.79 1.34 4vubA1 LYS 4 HG2 0.03 0.00 -0.15 -0.04 1.46 1.31 4vubA1 LYS 4 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 4vubA1 LYS 4 HD2 -0.13 0.00 0.01 -0.04 1.69 1.53 4vubA1 LYS 4 HD3 -0.04 0.00 0.05 -0.04 1.68 1.65 4vubA1 LYS 4 HE2 0.02 0.05 -0.04 -0.04 2.99 2.99 4vubA1 LYS 4 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 4vubA1 VAL 5 H -0.33 0.69 0.41 -0.55 8.24 8.46 4vubA1 VAL 5 HA -0.24 0.35 1.08 -0.75 4.13 4.57 4vubA1 VAL 5 HB -0.26 -0.17 0.06 -0.04 2.12 1.70 4vubA1 VAL 5 HG13 -0.31 0.01 -0.21 -0.04 0.97 0.43 4vubA1 VAL 5 HG23 -0.12 -0.00 -0.25 -0.04 0.95 0.54 4vubA1 TYR 6 H -0.58 0.61 0.37 -0.55 8.29 8.14 4vubA1 TYR 6 HA -0.34 0.19 1.10 -0.75 4.56 4.75 4vubA1 TYR 6 HB2 -1.40 -0.04 -0.12 -0.04 3.06 1.46 4vubA1 TYR 6 HB3 -0.38 0.14 -0.11 -0.04 2.98 2.60 4vubA1 TYR 6 HD2 -0.26 0.12 -0.22 -0.04 7.15 6.75 4vubA1 TYR 6 HE2 -0.03 0.03 -0.08 -0.04 6.85 6.73 4vubA1 THR 7 H -0.12 0.42 0.13 -0.55 8.28 8.15 4vubA1 THR 7 HA -0.13 0.30 0.85 -0.75 4.39 4.65 4vubA1 THR 7 HB 0.04 0.00 0.15 -0.04 4.32 4.47 4vubA1 THR 7 HG23 -0.08 0.00 -0.02 -0.04 1.22 1.09 4vubA1 TYR 8 H 0.30 0.26 0.15 -0.55 8.29 8.45 4vubA1 TYR 8 HA 0.27 0.22 0.83 -0.75 4.56 5.13 4vubA1 TYR 8 HB2 0.11 -0.05 0.04 -0.04 3.06 3.12 4vubA1 TYR 8 HB3 0.10 0.17 -0.00 -0.04 2.98 3.21 4vubA1 TYR 8 HD2 0.12 0.00 -0.13 -0.04 7.15 7.10 4vubA1 TYR 8 HE2 0.06 -0.05 -0.33 -0.04 6.85 6.49 4vubA1 LYS 9 H 0.19 0.73 0.27 -0.55 8.42 9.06 4vubA1 LYS 9 HA 0.09 0.04 0.48 -0.75 4.32 4.18 4vubA1 LYS 9 HB2 0.08 -0.01 0.10 -0.04 1.87 1.99 4vubA1 LYS 9 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.76 4vubA1 LYS 9 HG2 0.06 -0.12 -0.10 -0.04 1.46 1.26 4vubA1 LYS 9 HG3 0.07 0.08 -0.61 -0.04 1.46 0.96 4vubA1 LYS 9 HD2 0.04 0.34 -0.06 -0.04 1.69 1.97 4vubA1 LYS 9 HD3 0.04 -0.10 -0.03 -0.04 1.68 1.54 4vubA1 LYS 9 HE2 0.03 -0.14 -0.05 -0.04 2.99 2.79 4vubA1 LYS 9 HE3 0.03 0.33 -0.12 -0.04 2.99 3.20 4vubA1 ARG 10 H 0.15 0.12 -0.05 -0.55 8.46 8.13 4vubA1 ARG 10 HA 0.04 0.13 0.83 -0.75 4.34 4.58 4vubA1 ARG 10 HB2 0.04 0.00 0.04 -0.04 1.90 1.94 4vubA1 ARG 10 HB3 0.01 0.00 0.00 -0.04 1.80 1.78 4vubA1 ARG 10 HG2 0.03 0.00 -0.15 -0.04 1.67 1.51 4vubA1 ARG 10 HG3 0.05 0.00 -0.13 -0.04 1.67 1.55 4vubA1 ARG 10 HD2 0.02 0.00 -0.07 -0.04 3.22 3.12 4vubA1 ARG 10 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 4vubA1 GLU 11 H 0.01 0.09 0.06 -0.55 8.60 8.22 4vubA1 GLU 11 HA -0.02 0.03 0.30 -0.75 4.29 3.84 4vubA1 GLU 11 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 4vubA1 GLU 11 HB3 -0.04 0.08 -0.01 -0.04 1.99 1.99 4vubA1 GLU 11 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 4vubA1 GLU 11 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 4vubA1 SER 12 H -0.18 0.21 0.19 -0.55 8.46 8.13 4vubA1 SER 12 HA -0.23 0.15 0.81 -0.75 4.49 4.47 4vubA1 SER 12 HB2 -1.10 0.00 0.08 -0.04 3.95 2.89 4vubA1 SER 12 HB3 -0.54 0.00 0.17 -0.04 3.93 3.51 4vubA1 ARG 13 H -0.24 0.13 0.15 -0.55 8.46 7.95 4vubA1 ARG 13 HA -0.25 0.06 0.43 -0.75 4.34 3.82 4vubA1 ARG 13 HB2 -0.25 0.02 0.14 -0.04 1.90 1.77 4vubA1 ARG 13 HB3 -0.42 -0.03 0.14 -0.04 1.80 1.46 4vubA1 ARG 13 HG2 -0.47 0.01 -0.00 -0.04 1.67 1.16 4vubA1 ARG 13 HG3 -1.47 -0.02 -0.18 -0.04 1.67 -0.04 4vubA1 ARG 13 HD2 -0.29 0.03 0.13 -0.04 3.22 3.04 4vubA1 ARG 13 HD3 -0.21 0.00 0.05 -0.04 3.22 3.02 4vubA1 TYR 14 H -0.14 0.04 -0.09 -0.55 8.29 7.55 4vubA1 TYR 14 HA 0.11 0.17 0.85 -0.75 4.56 4.93 4vubA1 TYR 14 HB2 0.22 0.01 0.03 -0.04 3.06 3.28 4vubA1 TYR 14 HB3 0.22 0.12 0.16 -0.04 2.98 3.43 4vubA1 TYR 14 HD2 0.12 0.01 0.01 -0.04 7.15 7.25 4vubA1 TYR 14 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 4vubA1 ARG 15 H 0.38 0.14 0.23 -0.55 8.46 8.65 4vubA1 ARG 15 HA 0.33 0.23 0.96 -0.75 4.34 5.11 4vubA1 ARG 15 HB2 0.24 -0.02 0.10 -0.04 1.90 2.18 4vubA1 ARG 15 HB3 0.15 0.00 0.11 -0.04 1.80 2.02 4vubA1 ARG 15 HG2 0.13 0.04 -0.04 -0.04 1.67 1.77 4vubA1 ARG 15 HG3 0.17 -0.01 -0.23 -0.04 1.67 1.56 4vubA1 ARG 15 HD2 0.17 -0.01 0.01 -0.04 3.22 3.35 4vubA1 ARG 15 HD3 0.12 0.03 -0.01 -0.04 3.22 3.32 4vubA1 LEU 16 H 0.24 0.17 0.18 -0.55 8.37 8.41 4vubA1 LEU 16 HA -0.17 0.39 0.95 -0.75 4.35 4.77 4vubA1 LEU 16 HB2 -0.34 -0.05 -0.02 -0.04 1.64 1.18 4vubA1 LEU 16 HB3 -0.34 0.01 -0.05 -0.04 1.64 1.22 4vubA1 LEU 16 HG -0.37 -0.07 -0.36 -0.04 1.64 0.79 4vubA1 LEU 16 HD13 -1.11 -0.01 -0.19 -0.04 0.93 -0.42 4vubA1 LEU 16 HD23 -0.26 0.04 -0.17 -0.04 0.89 0.45 4vubA1 PHE 17 H -0.48 0.58 0.28 -0.55 8.34 8.16 4vubA1 PHE 17 HA -0.03 0.14 0.65 -0.75 4.62 4.63 4vubA1 PHE 17 HB2 -0.04 -0.01 -0.27 -0.04 3.15 2.79 4vubA1 PHE 17 HB3 -0.14 0.02 -0.31 -0.04 3.06 2.59 4vubA1 PHE 17 HD2 -0.90 -0.02 -0.49 -0.04 7.28 5.83 4vubA1 PHE 17 HE2 -0.40 0.04 -0.29 -0.04 7.38 6.69 4vubA1 PHE 17 HZ -0.28 -0.01 -0.16 -0.04 7.32 6.82 4vubA1 VAL 18 H 0.15 0.73 0.22 -0.55 8.24 8.79 4vubA1 VAL 18 HA 0.04 0.29 0.97 -0.75 4.13 4.68 4vubA1 VAL 18 HB 0.01 -0.06 -0.11 -0.04 2.12 1.92 4vubA1 VAL 18 HG13 0.08 0.04 -0.02 -0.04 0.97 1.02 4vubA1 VAL 18 HG23 0.11 0.04 -0.27 -0.04 0.95 0.79 4vubA1 ASP 19 H 0.19 0.68 0.20 -0.55 8.40 8.92 4vubA1 ASP 19 HA 0.12 0.10 0.59 -0.75 4.63 4.69 4vubA1 ASP 19 HB2 0.28 0.05 0.04 -0.04 2.71 3.03 4vubA1 ASP 19 HB3 0.14 0.12 0.13 -0.04 2.70 3.05 4vubA1 VAL 20 H 0.00 0.57 0.34 -0.55 8.24 8.60 4vubA1 VAL 20 HA -0.23 0.11 0.91 -0.75 4.13 4.17 4vubA1 VAL 20 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 4vubA1 VAL 20 HG13 0.08 0.03 -0.23 -0.04 0.97 0.80 4vubA1 VAL 20 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 4vubA1 GLN 21 H -0.06 0.14 0.09 -0.55 8.47 8.09 4vubA1 GLN 21 HA -0.04 0.07 0.58 -0.75 4.36 4.21 4vubA1 GLN 21 HB2 -0.03 -0.14 0.22 -0.04 2.15 2.17 4vubA1 GLN 21 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 4vubA1 GLN 21 HG2 -0.03 0.29 0.01 -0.04 2.40 2.63 4vubA1 GLN 21 HG3 -0.02 -0.07 0.11 -0.04 2.39 2.36 4vubA1 GLN 21 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.82 4vubA1 GLN 21 HE22 -0.02 0.40 -0.02 -0.04 7.69 8.01 4vubA1 SER 22 H -0.04 0.10 0.19 -0.55 8.46 8.17 4vubA1 SER 22 HA -0.07 0.09 0.49 -0.75 4.49 4.24 4vubA1 SER 22 HB2 -0.01 0.11 0.15 -0.04 3.95 4.16 4vubA1 SER 22 HB3 -0.02 0.02 0.17 -0.04 3.93 4.06 4vubA1 ASP 23 H -0.03 0.15 0.20 -0.55 8.40 8.17 4vubA1 ASP 23 HA -0.02 0.21 0.56 -0.75 4.63 4.63 4vubA1 ASP 23 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 4vubA1 ASP 23 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 4vubA1 ILE 24 H -0.01 -0.04 -0.32 -0.55 8.25 7.33 4vubA1 ILE 24 HA -0.00 0.23 0.74 -0.75 4.18 4.40 4vubA1 ILE 24 HB 0.00 0.00 0.10 -0.04 1.89 1.95 4vubA1 ILE 24 HG12 0.00 -0.10 -0.02 -0.04 1.49 1.33 4vubA1 ILE 24 HG13 -0.00 0.06 -0.35 -0.04 1.21 0.87 4vubA1 ILE 24 HG23 0.01 0.00 -0.05 -0.04 0.93 0.84 4vubA1 ILE 24 HD13 0.00 0.01 -0.03 -0.04 0.88 0.83 4vubA1 ILE 25 H -0.01 0.20 -0.39 -0.55 8.25 7.51 4vubA1 ILE 25 HA -0.01 0.11 0.70 -0.75 4.18 4.23 4vubA1 ILE 25 HB -0.02 0.05 0.14 -0.04 1.89 2.03 4vubA1 ILE 25 HG12 -0.01 -0.15 -0.07 -0.04 1.49 1.22 4vubA1 ILE 25 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.17 4vubA1 ILE 25 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 4vubA1 ILE 25 HD13 -0.01 0.04 -0.05 -0.04 0.88 0.82 4vubA1 ASP 26 H -0.01 0.18 0.11 -0.55 8.40 8.14 4vubA1 ASP 26 HA -0.01 0.14 0.71 -0.75 4.63 4.72 4vubA1 ASP 26 HB2 -0.01 0.05 -0.03 -0.04 2.71 2.68 4vubA1 ASP 26 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 4vubA1 THR 27 H -0.02 0.28 0.01 -0.55 8.28 8.01 4vubA1 THR 27 HA -0.01 0.17 0.74 -0.75 4.39 4.54 4vubA1 THR 27 HB -0.02 -0.00 -0.02 -0.04 4.32 4.24 4vubA1 THR 27 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.92 4vubA1 PRO 28 HA -0.01 -0.04 0.48 -0.51 4.44 4.36 4vubA1 PRO 28 HB2 -0.01 0.03 0.11 -0.04 2.28 2.36 4vubA1 PRO 28 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 4vubA1 PRO 28 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 4vubA1 PRO 28 HG3 -0.01 0.03 0.03 -0.04 2.03 2.04 4vubA1 PRO 28 HD2 -0.01 0.12 0.11 -0.04 3.68 3.86 4vubA1 PRO 28 HD3 -0.01 0.17 -0.27 -0.04 3.65 3.50 4vubA1 GLY 29 H -0.02 0.12 0.25 -0.55 8.43 8.23 4vubA1 GLY 29 HA2 -0.02 -0.03 0.41 -0.51 4.01 3.86 4vubA1 GLY 29 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 4vubA1 ARG 30 H -0.03 0.63 -0.03 -0.55 8.46 8.47 4vubA1 ARG 30 HA -0.05 0.15 0.90 -0.75 4.34 4.59 4vubA1 ARG 30 HB2 -0.03 0.00 -0.15 -0.04 1.90 1.68 4vubA1 ARG 30 HB3 -0.04 0.00 -0.04 -0.04 1.80 1.68 4vubA1 ARG 30 HG2 -0.03 0.00 -0.14 -0.04 1.67 1.46 4vubA1 ARG 30 HG3 -0.02 0.04 -0.50 -0.04 1.67 1.14 4vubA1 ARG 30 HD2 -0.02 -0.01 -0.11 -0.04 3.22 3.04 4vubA1 ARG 30 HD3 -0.02 0.00 -0.14 -0.04 3.22 3.02 4vubA1 ARG 31 H -0.07 0.49 0.29 -0.55 8.46 8.61 4vubA1 ARG 31 HA -0.04 0.12 0.70 -0.75 4.34 4.36 4vubA1 ARG 31 HB2 -0.08 -0.00 -0.06 -0.04 1.90 1.71 4vubA1 ARG 31 HB3 -0.04 -0.00 -0.03 -0.04 1.80 1.69 4vubA1 ARG 31 HG2 -0.06 -0.04 -0.47 -0.04 1.67 1.06 4vubA1 ARG 31 HG3 -0.07 0.04 -0.11 -0.04 1.67 1.50 4vubA1 ARG 31 HD2 -0.03 0.05 0.24 -0.04 3.22 3.44 4vubA1 ARG 31 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.15 4vubA1 MET 32 H -0.03 0.14 0.16 -0.55 8.47 8.18 4vubA1 MET 32 HA -0.03 0.13 0.65 -0.75 4.52 4.51 4vubA1 MET 32 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 4vubA1 MET 32 HB3 -0.01 -0.10 0.10 -0.04 2.03 1.98 4vubA1 MET 32 HG2 0.03 0.00 -0.10 -0.04 2.63 2.52 4vubA1 MET 32 HG3 0.02 0.03 -0.24 -0.04 2.56 2.33 4vubA1 MET 32 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 4vubA1 VAL 33 H -0.04 0.73 0.35 -0.55 8.24 8.73 4vubA1 VAL 33 HA 0.05 0.07 1.03 -0.75 4.13 4.53 4vubA1 VAL 33 HB 0.20 -0.02 -0.23 -0.04 2.12 2.03 4vubA1 VAL 33 HG13 -0.12 -0.00 -0.44 -0.04 0.97 0.37 4vubA1 VAL 33 HG23 -0.36 0.04 -0.24 -0.04 0.95 0.35 4vubA1 ILE 34 H 0.12 0.56 0.24 -0.55 8.25 8.63 4vubA1 ILE 34 HA 0.07 0.24 0.81 -0.75 4.18 4.55 4vubA1 ILE 34 HB 0.07 -0.09 0.04 -0.04 1.89 1.88 4vubA1 ILE 34 HG12 0.04 0.11 -0.09 -0.04 1.49 1.50 4vubA1 ILE 34 HG13 0.05 -0.10 -0.31 -0.04 1.21 0.82 4vubA1 ILE 34 HG23 0.04 0.07 -0.37 -0.04 0.93 0.63 4vubA1 ILE 34 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.79 4vubA1 PRO 35 HA 0.25 0.19 0.67 -0.51 4.44 5.05 4vubA1 PRO 35 HB2 0.10 -0.05 -0.06 -0.04 2.28 2.23 4vubA1 PRO 35 HB3 0.46 -0.00 0.06 -0.04 2.02 2.49 4vubA1 PRO 35 HG2 0.26 0.08 0.04 -0.04 2.03 2.37 4vubA1 PRO 35 HG3 0.28 0.03 -0.03 -0.04 2.03 2.27 4vubA1 PRO 35 HD2 0.10 0.14 0.03 -0.04 3.68 3.91 4vubA1 PRO 35 HD3 0.11 0.25 -0.02 -0.04 3.65 3.95 4vubA1 LEU 36 H 0.12 0.64 0.23 -0.55 8.37 8.80 4vubA1 LEU 36 HA 0.02 0.26 0.91 -0.75 4.35 4.79 4vubA1 LEU 36 HB2 -0.13 -0.08 -0.06 -0.04 1.64 1.33 4vubA1 LEU 36 HB3 0.09 0.00 -0.19 -0.04 1.64 1.50 4vubA1 LEU 36 HG -0.04 -0.03 -0.40 -0.04 1.64 1.13 4vubA1 LEU 36 HD13 -0.22 -0.01 -0.27 -0.04 0.93 0.38 4vubA1 LEU 36 HD23 0.02 0.04 -0.30 -0.04 0.89 0.61 4vubA1 ALA 37 H -0.03 0.65 0.25 -0.55 8.40 8.73 4vubA1 ALA 37 HA 0.17 0.10 0.92 -0.75 4.34 4.77 4vubA1 ALA 37 HB3 -0.36 0.02 0.04 -0.04 1.41 1.07 4vubA1 SER 38 H 0.16 0.14 0.19 -0.55 8.46 8.40 4vubA1 SER 38 HA -0.84 0.17 0.58 -0.75 4.49 3.64 4vubA1 SER 38 HB2 -0.37 0.00 0.17 -0.04 3.95 3.71 4vubA1 SER 38 HB3 -0.13 0.00 0.21 -0.04 3.93 3.98 4vubA1 ALA 39 H -0.42 0.71 0.31 -0.55 8.40 8.44 4vubA1 ALA 39 HA -0.11 0.10 0.61 -0.75 4.34 4.18 4vubA1 ALA 39 HB3 -0.11 0.01 -0.15 -0.04 1.41 1.12 4vubA1 ARG 40 H -0.22 0.01 -0.56 -0.55 8.46 7.14 4vubA1 ARG 40 HA -0.12 0.12 0.42 -0.75 4.34 4.01 4vubA1 ARG 40 HB2 -0.21 -0.03 0.09 -0.04 1.90 1.71 4vubA1 ARG 40 HB3 -0.11 -0.04 0.04 -0.04 1.80 1.65 4vubA1 ARG 40 HG2 -0.08 -0.00 -0.04 -0.04 1.67 1.51 4vubA1 ARG 40 HG3 -0.07 0.05 -0.04 -0.04 1.67 1.56 4vubA1 ARG 40 HD2 -0.15 -0.03 0.04 -0.04 3.22 3.03 4vubA1 ARG 40 HD3 -0.08 0.01 0.01 -0.04 3.22 3.13 4vubA1 LEU 41 H -0.07 0.03 -0.05 -0.55 8.37 7.73 4vubA1 LEU 41 HA -0.04 0.26 0.86 -0.75 4.35 4.68 4vubA1 LEU 41 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 4vubA1 LEU 41 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 4vubA1 LEU 41 HG -0.02 0.01 -0.02 -0.04 1.64 1.56 4vubA1 LEU 41 HD13 -0.03 0.04 -0.17 -0.04 0.93 0.73 4vubA1 LEU 41 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.70 4vubA1 LEU 42 H -0.06 -0.05 -0.20 -0.55 8.37 7.52 4vubA1 LEU 42 HA -0.04 -0.03 0.37 -0.75 4.35 3.90 4vubA1 LEU 42 HB2 -0.05 0.04 0.12 -0.04 1.64 1.70 4vubA1 LEU 42 HB3 -0.06 0.05 0.00 -0.04 1.64 1.59 4vubA1 LEU 42 HG -0.09 0.10 -0.07 -0.04 1.64 1.54 4vubA1 LEU 42 HD13 -0.06 -0.06 0.05 -0.04 0.93 0.81 4vubA1 LEU 42 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 4vubA1 SER 43 H -0.04 0.04 0.16 -0.55 8.46 8.07 4vubA1 SER 43 HA -0.03 0.12 0.46 -0.75 4.49 4.29 4vubA1 SER 43 HB2 -0.04 -0.00 0.12 -0.04 3.95 3.98 4vubA1 SER 43 HB3 -0.03 -0.17 0.08 -0.04 3.93 3.78 4vubA1 ASP 44 H -0.02 0.14 0.17 -0.55 8.40 8.14 4vubA1 ASP 44 HA -0.02 0.23 0.58 -0.75 4.63 4.67 4vubA1 ASP 44 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 4vubA1 ASP 44 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 4vubA1 LYS 45 H -0.02 -0.00 -0.18 -0.55 8.42 7.66 4vubA1 LYS 45 HA -0.00 0.10 0.36 -0.75 4.32 4.03 4vubA1 LYS 45 HB2 -0.01 -0.03 -0.01 -0.04 1.87 1.78 4vubA1 LYS 45 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 4vubA1 LYS 45 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 4vubA1 LYS 45 HG3 -0.00 0.03 0.01 -0.04 1.46 1.45 4vubA1 LYS 45 HD2 -0.01 -0.16 0.06 -0.04 1.69 1.55 4vubA1 LYS 45 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 4vubA1 LYS 45 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 4vubA1 LYS 45 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 4vubA1 VAL 46 H -0.02 0.10 -0.50 -0.55 8.24 7.26 4vubA1 VAL 46 HA 0.01 -0.04 0.34 -0.75 4.13 3.68 4vubA1 VAL 46 HB -0.05 0.14 -0.05 -0.04 2.12 2.11 4vubA1 VAL 46 HG13 -0.17 0.02 -0.18 -0.04 0.97 0.61 4vubA1 VAL 46 HG23 -0.11 -0.04 -0.04 -0.04 0.95 0.71 4vubA1 SER 47 H 0.12 0.08 0.14 -0.55 8.46 8.25 4vubA1 SER 47 HA 0.05 0.06 0.42 -0.75 4.49 4.27 4vubA1 SER 47 HB2 0.06 0.10 0.16 -0.04 3.95 4.22 4vubA1 SER 47 HB3 0.14 0.02 0.18 -0.04 3.93 4.23 4vubA1 ARG 48 H 0.04 0.17 0.21 -0.55 8.46 8.33 4vubA1 ARG 48 HA 0.07 0.37 0.39 -0.75 4.34 4.41 4vubA1 ARG 48 HB2 0.03 0.08 0.14 -0.04 1.90 2.11 4vubA1 ARG 48 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 4vubA1 ARG 48 HG2 0.02 -0.09 0.05 -0.04 1.67 1.61 4vubA1 ARG 48 HG3 0.03 0.17 0.09 -0.04 1.67 1.92 4vubA1 ARG 48 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 4vubA1 ARG 48 HD3 0.02 -0.04 0.05 -0.04 3.22 3.20 4vubA1 GLU 49 H 0.01 0.01 -0.18 -0.55 8.60 7.89 4vubA1 GLU 49 HA -0.01 0.10 0.38 -0.75 4.29 4.01 4vubA1 GLU 49 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 4vubA1 GLU 49 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 4vubA1 GLU 49 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 4vubA1 GLU 49 HG3 0.00 0.01 -0.02 -0.04 2.34 2.30 4vubA1 LEU 50 H -0.05 -0.03 -0.33 -0.55 8.37 7.42 4vubA1 LEU 50 HA -0.22 0.16 0.59 -0.75 4.35 4.12 4vubA1 LEU 50 HB2 -0.19 -0.04 0.01 -0.04 1.64 1.38 4vubA1 LEU 50 HB3 -0.27 0.00 0.05 -0.04 1.64 1.38 4vubA1 LEU 50 HG -1.32 -0.03 -0.13 -0.04 1.64 0.12 4vubA1 LEU 50 HD13 -0.33 0.02 0.03 -0.04 0.93 0.60 4vubA1 LEU 50 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.65 4vubA1 TYR 51 H 0.04 0.37 -0.23 -0.55 8.29 7.91 4vubA1 TYR 51 HA -0.03 0.25 0.95 -0.75 4.56 4.98 4vubA1 TYR 51 HB2 -0.02 0.06 0.06 -0.04 3.06 3.12 4vubA1 TYR 51 HB3 -0.03 -0.03 0.00 -0.04 2.98 2.88 4vubA1 TYR 51 HD2 -0.03 0.13 0.03 -0.04 7.15 7.24 4vubA1 TYR 51 HE2 -0.03 -0.11 -0.04 -0.04 6.85 6.63 4vubA1 PRO 52 HA 0.02 0.11 0.47 -0.51 4.44 4.53 4vubA1 PRO 52 HB2 -0.00 -0.10 -0.08 -0.04 2.28 2.06 4vubA1 PRO 52 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 4vubA1 PRO 52 HG2 -0.02 -0.01 -0.12 -0.04 2.03 1.84 4vubA1 PRO 52 HG3 -0.02 0.18 -0.03 -0.04 2.03 2.12 4vubA1 PRO 52 HD2 0.00 -0.00 0.14 -0.04 3.68 3.78 4vubA1 PRO 52 HD3 -0.06 0.28 -0.53 -0.04 3.65 3.29 4vubA1 VAL 53 H 0.00 0.13 0.22 -0.55 8.24 8.05 4vubA1 VAL 53 HA -0.02 0.32 1.04 -0.75 4.13 4.71 4vubA1 VAL 53 HB -0.02 -0.06 0.18 -0.04 2.12 2.18 4vubA1 VAL 53 HG13 -0.15 -0.01 -0.08 -0.04 0.97 0.68 4vubA1 VAL 53 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 4vubA1 VAL 54 H -0.04 0.70 0.34 -0.55 8.24 8.69 4vubA1 VAL 54 HA -0.11 0.18 0.87 -0.75 4.13 4.32 4vubA1 VAL 54 HB -0.00 -0.04 0.02 -0.04 2.12 2.05 4vubA1 VAL 54 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.65 4vubA1 VAL 54 HG23 0.06 0.01 -0.24 -0.04 0.95 0.75 4vubA1 HIS 55 H 0.12 0.19 0.11 -0.55 8.41 8.29 4vubA1 HIS 55 HA 0.27 0.37 1.09 -0.75 4.63 5.60 4vubA1 HIS 55 HB2 0.11 -0.03 0.09 -0.04 3.26 3.38 4vubA1 HIS 55 HB3 0.11 -0.00 -0.07 -0.04 3.20 3.19 4vubA1 HIS 55 HD2 0.05 0.00 -0.30 -0.04 6.97 6.67 4vubA1 HIS 55 HE1 0.04 0.04 -0.12 -0.04 7.75 7.66 4vubA1 ILE 56 H 0.53 0.64 0.18 -0.55 8.25 9.05 4vubA1 ILE 56 HA 0.10 0.11 0.72 -0.75 4.18 4.36 4vubA1 ILE 56 HB -0.43 0.01 -0.12 -0.04 1.89 1.32 4vubA1 ILE 56 HG12 -0.05 0.06 -0.14 -0.04 1.49 1.32 4vubA1 ILE 56 HG13 -0.01 -0.12 -0.77 -0.04 1.21 0.28 4vubA1 ILE 56 HG23 -0.17 0.01 -0.17 -0.04 0.93 0.56 4vubA1 ILE 56 HD13 -0.33 -0.00 -0.24 -0.04 0.88 0.27 4vubA1 GLY 57 H 0.08 0.19 0.11 -0.55 8.43 8.26 4vubA1 GLY 57 HA2 0.09 0.06 0.32 -0.51 4.01 3.97 4vubA1 GLY 57 HA3 0.18 0.09 0.33 -0.51 4.01 4.10 4vubA1 ASP 58 H 0.13 0.03 -0.26 -0.55 8.40 7.76 4vubA1 ASP 58 HA 0.09 -0.01 0.19 -0.75 4.63 4.15 4vubA1 ASP 58 HB2 0.06 0.22 -0.09 -0.04 2.71 2.86 4vubA1 ASP 58 HB3 0.04 -0.00 0.18 -0.04 2.70 2.87 4vubA1 GLU 59 H 0.25 0.31 -0.42 -0.55 8.60 8.19 4vubA1 GLU 59 HA 0.01 0.16 0.81 -0.75 4.29 4.51 4vubA1 GLU 59 HB2 0.03 0.06 -0.10 -0.04 2.09 2.04 4vubA1 GLU 59 HB3 -0.34 -0.07 0.06 -0.04 1.99 1.59 4vubA1 GLU 59 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.17 4vubA1 GLU 59 HG3 0.07 0.11 -0.45 -0.04 2.34 2.03 4vubA1 SER 60 H -0.19 0.14 0.14 -0.55 8.46 8.00 4vubA1 SER 60 HA -0.06 0.31 0.89 -0.75 4.49 4.87 4vubA1 SER 60 HB2 -0.11 -0.02 0.06 -0.04 3.95 3.84 4vubA1 SER 60 HB3 -0.11 0.07 0.01 -0.04 3.93 3.86 4vubA1 TRP 61 H 0.05 0.76 0.39 -0.55 7.97 8.62 4vubA1 TRP 61 HA -0.05 0.09 0.97 -0.75 4.62 4.87 4vubA1 TRP 61 HB2 -0.06 -0.06 -0.15 -0.04 3.23 2.91 4vubA1 TRP 61 HB3 -0.04 0.02 -0.18 -0.04 3.23 2.99 4vubA1 TRP 61 HD1 -0.03 0.00 -0.19 -0.04 7.22 6.96 4vubA1 TRP 61 HE1 0.02 0.49 -0.09 -0.04 10.20 10.58 4vubA1 TRP 61 HE3 0.00 -0.01 -0.74 -0.04 7.59 6.81 4vubA1 TRP 61 HZ2 0.02 0.06 -0.12 -0.04 7.44 7.35 4vubA1 TRP 61 HZ3 0.07 -0.05 -0.06 -0.04 7.13 7.05 4vubA1 TRP 61 HH2 0.04 0.02 -0.06 -0.04 7.19 7.14 4vubA1 ARG 62 H 0.11 0.71 0.23 -0.55 8.46 8.96 4vubA1 ARG 62 HA 0.04 0.34 0.92 -0.75 4.34 4.89 4vubA1 ARG 62 HB2 -0.03 0.00 0.03 -0.04 1.90 1.86 4vubA1 ARG 62 HB3 0.00 0.00 -0.16 -0.04 1.80 1.60 4vubA1 ARG 62 HG2 -0.02 0.00 -0.22 -0.04 1.67 1.38 4vubA1 ARG 62 HG3 -0.05 -0.05 -0.12 -0.04 1.67 1.41 4vubA1 ARG 62 HD2 -0.02 0.00 -0.11 -0.04 3.22 3.04 4vubA1 ARG 62 HD3 0.03 0.22 -0.14 -0.04 3.22 3.29 4vubA1 MET 63 H 0.06 0.74 0.12 -0.55 8.47 8.85 4vubA1 MET 63 HA 0.04 0.08 0.59 -0.75 4.52 4.48 4vubA1 MET 63 HB2 0.03 -0.04 0.00 -0.04 2.15 2.11 4vubA1 MET 63 HB3 0.04 0.04 0.16 -0.04 2.03 2.23 4vubA1 MET 63 HG2 0.03 -0.04 -0.24 -0.04 2.63 2.33 4vubA1 MET 63 HG3 0.04 0.04 -0.12 -0.04 2.56 2.48 4vubA1 MET 63 HE3 -0.00 0.01 0.03 -0.04 2.10 2.10 4vubA1 MET 64 H 0.00 0.67 0.23 -0.55 8.47 8.82 4vubA1 MET 64 HA 0.20 0.07 0.51 -0.75 4.52 4.55 4vubA1 MET 64 HB2 -0.05 0.09 0.11 -0.04 2.15 2.25 4vubA1 MET 64 HB3 0.02 -0.06 0.06 -0.04 2.03 2.02 4vubA1 MET 64 HG2 -0.26 0.06 -0.05 -0.04 2.63 2.34 4vubA1 MET 64 HG3 -0.68 -0.04 -0.10 -0.04 2.56 1.70 4vubA1 MET 64 HE3 -0.08 -0.01 -0.06 -0.04 2.10 1.91 4vubA1 THR 65 H 0.09 0.60 -0.04 -0.55 8.28 8.38 4vubA1 THR 65 HA -0.02 0.00 0.25 -0.75 4.39 3.86 4vubA1 THR 65 HB -0.34 -0.05 0.11 -0.04 4.32 4.00 4vubA1 THR 65 HG23 -0.20 0.01 -0.12 -0.04 1.22 0.87 4vubA1 THR 66 H 0.10 0.09 -0.22 -0.55 8.28 7.70 4vubA1 THR 66 HA -0.07 0.15 0.54 -0.75 4.39 4.26 4vubA1 THR 66 HB 0.02 0.02 0.15 -0.04 4.32 4.48 4vubA1 THR 66 HG23 -0.11 0.01 0.01 -0.04 1.22 1.08 4vubA1 ASP 67 H 0.07 0.63 -0.41 -0.55 8.40 8.14 4vubA1 ASP 67 HA 0.06 0.18 0.86 -0.75 4.63 4.98 4vubA1 ASP 67 HB2 0.12 0.00 0.11 -0.04 2.71 2.91 4vubA1 ASP 67 HB3 0.16 0.00 0.18 -0.04 2.70 3.00 4vubA1 MET 68 H 0.02 0.22 -0.17 -0.55 8.47 7.99 4vubA1 MET 68 HA 0.04 0.14 0.60 -0.75 4.52 4.55 4vubA1 MET 68 HB2 0.00 0.17 0.21 -0.04 2.15 2.49 4vubA1 MET 68 HB3 0.02 -0.05 0.09 -0.04 2.03 2.05 4vubA1 MET 68 HG2 0.04 -0.06 -0.14 -0.04 2.63 2.43 4vubA1 MET 68 HG3 0.04 0.03 -0.05 -0.04 2.56 2.54 4vubA1 MET 68 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 4vubA1 ALA 69 H 0.02 0.60 0.42 -0.55 8.40 8.89 4vubA1 ALA 69 HA 0.01 0.00 0.46 -0.75 4.34 4.06 4vubA1 ALA 69 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 4vubA1 SER 70 H -0.02 0.12 0.17 -0.55 8.46 8.19 4vubA1 SER 70 HA -0.06 0.19 0.91 -0.75 4.49 4.78 4vubA1 SER 70 HB2 -0.02 0.00 -0.01 -0.04 3.95 3.88 4vubA1 SER 70 HB3 -0.03 0.00 0.06 -0.04 3.93 3.93 4vubA1 VAL 71 H -0.12 0.57 0.35 -0.55 8.24 8.49 4vubA1 VAL 71 HA -0.08 0.20 0.81 -0.75 4.13 4.31 4vubA1 VAL 71 HB -0.19 0.04 0.00 -0.04 2.12 1.93 4vubA1 VAL 71 HG13 -0.24 0.01 -0.24 -0.04 0.97 0.46 4vubA1 VAL 71 HG23 -0.51 0.01 -0.12 -0.04 0.95 0.29 4vubA1 PRO 72 HA -0.04 0.33 0.86 -0.51 4.44 5.08 4vubA1 PRO 72 HB2 -0.02 -0.10 0.12 -0.04 2.28 2.24 4vubA1 PRO 72 HB3 -0.02 0.09 0.15 -0.04 2.02 2.19 4vubA1 PRO 72 HG2 -0.01 -0.12 0.11 -0.04 2.03 1.97 4vubA1 PRO 72 HG3 -0.01 0.09 0.08 -0.04 2.03 2.14 4vubA1 PRO 72 HD2 -0.04 0.12 0.23 -0.04 3.68 3.95 4vubA1 PRO 72 HD3 -0.03 0.18 0.10 -0.04 3.65 3.86 4vubA1 VAL 73 H -0.04 0.69 0.19 -0.55 8.24 8.54 4vubA1 VAL 73 HA -0.06 0.09 0.31 -0.75 4.13 3.72 4vubA1 VAL 73 HB -0.04 0.00 0.06 -0.04 2.12 2.11 4vubA1 VAL 73 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 4vubA1 VAL 73 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 4vubA1 SER 74 H -0.01 0.05 -0.37 -0.55 8.46 7.58 4vubA1 SER 74 HA 0.00 0.10 0.31 -0.75 4.49 4.15 4vubA1 SER 74 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 4vubA1 SER 74 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 4vubA1 VAL 75 H 0.00 0.42 -0.34 -0.55 8.24 7.77 4vubA1 VAL 75 HA 0.06 0.14 0.71 -0.75 4.13 4.28 4vubA1 VAL 75 HB 0.14 0.00 0.16 -0.04 2.12 2.38 4vubA1 VAL 75 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 4vubA1 VAL 75 HG23 0.03 0.00 -0.10 -0.04 0.95 0.83 4vubA1 ILE 76 H 0.01 0.33 -0.33 -0.55 8.25 7.71 4vubA1 ILE 76 HA 0.20 0.03 0.51 -0.75 4.18 4.17 4vubA1 ILE 76 HB -0.07 0.10 0.17 -0.04 1.89 2.05 4vubA1 ILE 76 HG12 0.09 -0.02 -0.14 -0.04 1.49 1.38 4vubA1 ILE 76 HG13 -0.05 0.04 -0.08 -0.04 1.21 1.08 4vubA1 ILE 76 HG23 -0.39 0.02 -0.14 -0.04 0.93 0.37 4vubA1 ILE 76 HD13 -0.18 -0.02 -0.12 -0.04 0.88 0.52 4vubA1 GLY 77 H 0.08 0.56 0.25 -0.55 8.43 8.78 4vubA1 GLY 77 HA2 0.05 0.11 0.51 -0.51 4.01 4.17 4vubA1 GLY 77 HA3 0.05 -0.05 0.21 -0.51 4.01 3.71 4vubA1 GLU 78 H 0.03 0.07 0.09 -0.55 8.60 8.24 4vubA1 GLU 78 HA 0.04 0.07 0.37 -0.75 4.29 4.02 4vubA1 GLU 78 HB2 -0.02 0.00 -0.10 -0.04 2.09 1.92 4vubA1 GLU 78 HB3 -0.00 0.00 0.09 -0.04 1.99 2.04 4vubA1 GLU 78 HG2 0.01 0.00 0.12 -0.04 2.34 2.43 4vubA1 GLU 78 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 4vubA1 GLU 79 H -0.00 0.11 0.21 -0.55 8.60 8.36 4vubA1 GLU 79 HA -0.46 0.21 0.79 -0.75 4.29 4.07 4vubA1 GLU 79 HB2 -0.12 0.04 0.12 -0.04 2.09 2.09 4vubA1 GLU 79 HB3 -0.12 -0.05 0.17 -0.04 1.99 1.94 4vubA1 GLU 79 HG2 -0.29 -0.08 -0.10 -0.04 2.34 1.83 4vubA1 GLU 79 HG3 -0.83 0.10 0.09 -0.04 2.34 1.66 4vubA1 VAL 80 H -0.32 0.59 0.36 -0.55 8.24 8.33 4vubA1 VAL 80 HA -0.12 0.23 1.02 -0.75 4.13 4.50 4vubA1 VAL 80 HB -0.12 -0.05 0.02 -0.04 2.12 1.92 4vubA1 VAL 80 HG13 -0.12 0.04 -0.19 -0.04 0.97 0.66 4vubA1 VAL 80 HG23 -0.25 0.01 -0.22 -0.04 0.95 0.44 4vubA1 ALA 81 H -0.25 0.34 0.29 -0.55 8.40 8.23 4vubA1 ALA 81 HA -0.09 0.13 0.55 -0.75 4.34 4.17 4vubA1 ALA 81 HB3 -0.09 0.03 -0.06 -0.04 1.41 1.24 4vubA1 ASP 82 H -0.02 0.27 0.19 -0.55 8.40 8.31 4vubA1 ASP 82 HA -0.02 0.21 0.98 -0.75 4.63 5.05 4vubA1 ASP 82 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.68 4vubA1 ASP 82 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 4vubA1 LEU 83 H 0.06 0.99 0.29 -0.55 8.37 9.16 4vubA1 LEU 83 HA -0.01 0.17 0.92 -0.75 4.35 4.67 4vubA1 LEU 83 HB2 0.03 0.18 0.08 -0.04 1.64 1.90 4vubA1 LEU 83 HB3 -0.12 -0.07 0.15 -0.04 1.64 1.56 4vubA1 LEU 83 HG -0.03 -0.03 -0.25 -0.04 1.64 1.29 4vubA1 LEU 83 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 4vubA1 LEU 83 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 4vubA1 SER 84 H 0.10 0.16 -0.16 -0.55 8.46 8.01 4vubA1 SER 84 HA -0.42 0.10 0.34 -0.75 4.49 3.75 4vubA1 SER 84 HB2 0.02 0.03 0.08 -0.04 3.95 4.04 4vubA1 SER 84 HB3 0.14 0.09 0.09 -0.04 3.93 4.21 4vubA1 HIS 85 H 0.29 0.14 -0.38 -0.55 8.41 7.91 4vubA1 HIS 85 HA -0.08 0.11 0.47 -0.75 4.63 4.37 4vubA1 HIS 85 HB2 -0.03 0.03 0.12 -0.04 3.26 3.34 4vubA1 HIS 85 HB3 -0.03 0.01 0.07 -0.04 3.20 3.21 4vubA1 HIS 85 HD2 0.00 0.00 -0.06 -0.04 6.97 6.87 4vubA1 HIS 85 HE1 -0.01 0.20 0.23 -0.04 7.75 8.13 4vubA1 ARG 86 H -0.44 0.56 -0.46 -0.55 8.46 7.57 4vubA1 ARG 86 HA -0.19 0.15 0.83 -0.75 4.34 4.39 4vubA1 ARG 86 HB2 -0.31 0.16 0.10 -0.04 1.90 1.81 4vubA1 ARG 86 HB3 -0.17 -0.06 0.17 -0.04 1.80 1.69 4vubA1 ARG 86 HG2 -0.94 -0.07 -0.14 -0.04 1.67 0.48 4vubA1 ARG 86 HG3 -0.24 0.00 0.02 -0.04 1.67 1.41 4vubA1 ARG 86 HD2 -0.12 0.11 -0.06 -0.04 3.22 3.11 4vubA1 ARG 86 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 4vubA1 GLU 87 H -0.33 0.46 -0.25 -0.55 8.60 7.92 4vubA1 GLU 87 HA -0.63 0.04 0.35 -0.75 4.29 3.29 4vubA1 GLU 87 HB2 -0.68 0.18 0.21 -0.04 2.09 1.77 4vubA1 GLU 87 HB3 -0.24 -0.02 0.11 -0.04 1.99 1.80 4vubA1 GLU 87 HG2 -0.27 -0.04 0.06 -0.04 2.34 2.06 4vubA1 GLU 87 HG3 -0.17 0.02 0.02 -0.04 2.34 2.17 4vubA1 ASN 88 H -0.12 0.15 -0.26 -0.55 8.53 7.75 4vubA1 ASN 88 HA -0.03 0.08 0.40 -0.75 4.76 4.46 4vubA1 ASN 88 HB2 -0.04 0.02 0.08 -0.04 2.88 2.90 4vubA1 ASN 88 HB3 -0.04 -0.00 0.07 -0.04 2.79 2.78 4vubA1 ASN 88 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 4vubA1 ASN 88 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.72 4vubA1 ASP 89 H -0.06 0.15 -0.10 -0.55 8.40 7.83 4vubA1 ASP 89 HA -0.02 0.08 0.50 -0.75 4.63 4.43 4vubA1 ASP 89 HB2 -0.05 0.05 0.12 -0.04 2.71 2.78 4vubA1 ASP 89 HB3 -0.02 0.06 0.04 -0.04 2.70 2.73 4vubA1 ILE 90 H -0.06 0.49 -0.15 -0.55 8.25 7.98 4vubA1 ILE 90 HA 0.01 0.07 0.47 -0.75 4.18 3.98 4vubA1 ILE 90 HB 0.01 0.03 0.10 -0.04 1.89 1.99 4vubA1 ILE 90 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 4vubA1 ILE 90 HG13 -0.07 0.11 -0.01 -0.04 1.21 1.21 4vubA1 ILE 90 HG23 0.23 -0.01 -0.11 -0.04 0.93 1.00 4vubA1 ILE 90 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 4vubA1 LYS 91 H 0.02 0.69 -0.01 -0.55 8.42 8.57 4vubA1 LYS 91 HA 0.11 -0.01 0.39 -0.75 4.32 4.06 4vubA1 LYS 91 HB2 0.09 0.00 0.14 -0.04 1.87 2.06 4vubA1 LYS 91 HB3 0.04 0.00 0.20 -0.04 1.79 1.99 4vubA1 LYS 91 HG2 0.09 0.00 -0.16 -0.04 1.46 1.35 4vubA1 LYS 91 HG3 0.10 0.00 0.02 -0.04 1.46 1.55 4vubA1 LYS 91 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 4vubA1 LYS 91 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.65 4vubA1 LYS 91 HE2 0.04 0.02 -0.04 -0.04 2.99 2.97 4vubA1 LYS 91 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 4vubA1 ASN 92 H 0.02 0.52 -0.12 -0.55 8.53 8.40 4vubA1 ASN 92 HA 0.04 -0.01 0.40 -0.75 4.76 4.44 4vubA1 ASN 92 HB2 -0.00 0.08 0.18 -0.04 2.88 3.10 4vubA1 ASN 92 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 4vubA1 ASN 92 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.89 4vubA1 ASN 92 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.63 4vubA1 ALA 93 H -0.01 0.44 -0.21 -0.55 8.40 8.07 4vubA1 ALA 93 HA -0.09 0.05 0.50 -0.75 4.34 4.04 4vubA1 ALA 93 HB3 -0.08 0.08 0.17 -0.04 1.41 1.53 4vubA1 ILE 94 H -0.00 0.53 -0.03 -0.55 8.25 8.20 4vubA1 ILE 94 HA -0.14 0.02 0.45 -0.75 4.18 3.75 4vubA1 ILE 94 HB 0.09 0.09 0.19 -0.04 1.89 2.23 4vubA1 ILE 94 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 4vubA1 ILE 94 HG13 0.03 0.16 0.12 -0.04 1.21 1.47 4vubA1 ILE 94 HG23 0.23 -0.02 -0.10 -0.04 0.93 1.00 4vubA1 ILE 94 HD13 0.10 -0.03 -0.05 -0.04 0.88 0.86 4vubA1 ASN 95 H 0.08 0.62 -0.03 -0.55 8.53 8.64 4vubA1 ASN 95 HA 0.26 -0.04 0.37 -0.75 4.76 4.60 4vubA1 ASN 95 HB2 0.12 0.11 0.12 -0.04 2.88 3.19 4vubA1 ASN 95 HB3 0.29 -0.03 0.02 -0.04 2.79 3.02 4vubA1 ASN 95 HD21 0.13 -0.08 -0.03 -0.04 7.03 7.01 4vubA1 ASN 95 HD22 0.12 0.00 -0.04 -0.04 7.74 7.78 4vubA1 LEU 96 H -0.02 0.53 -0.26 -0.55 8.37 8.07 4vubA1 LEU 96 HA 0.01 0.19 0.33 -0.75 4.35 4.12 4vubA1 LEU 96 HB2 -0.03 0.11 0.06 -0.04 1.64 1.74 4vubA1 LEU 96 HB3 -0.11 0.16 0.13 -0.04 1.64 1.78 4vubA1 LEU 96 HG -0.09 -0.02 -0.24 -0.04 1.64 1.24 4vubA1 LEU 96 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.61 4vubA1 LEU 96 HD23 -0.07 -0.03 -0.18 -0.04 0.89 0.57 4vubA1 MET 97 H -0.27 0.51 -0.19 -0.55 8.47 7.97 4vubA1 MET 97 HA -0.30 -0.05 0.34 -0.75 4.52 3.76 4vubA1 MET 97 HB2 -0.41 -0.01 0.12 -0.04 2.15 1.81 4vubA1 MET 97 HB3 -0.80 0.19 0.19 -0.04 2.03 1.57 4vubA1 MET 97 HG2 -0.91 0.00 -0.20 -0.04 2.63 1.48 4vubA1 MET 97 HG3 -0.39 -0.07 0.05 -0.04 2.56 2.11 4vubA1 MET 97 HE3 -0.64 -0.00 0.01 -0.04 2.10 1.43 4vubA1 PHE 98 H -0.56 0.30 -0.21 -0.55 8.34 7.32 4vubA1 PHE 98 HA -0.57 0.11 0.71 -0.75 4.62 4.12 4vubA1 PHE 98 HB2 -2.00 0.04 0.12 -0.04 3.15 1.27 4vubA1 PHE 98 HB3 -2.30 -0.06 0.02 -0.04 3.06 0.68 4vubA1 PHE 98 HD2 -0.37 0.02 -0.03 -0.04 7.28 6.86 4vubA1 PHE 98 HE2 -0.11 -0.04 -0.04 -0.04 7.38 7.15 4vubA1 PHE 98 HZ -0.08 -0.03 -0.03 -0.04 7.32 7.13 4vubA1 TRP 99 H -0.29 0.68 0.15 -0.55 7.97 7.96 4vubA1 TRP 99 HA 0.07 0.16 0.92 -0.75 4.62 5.01 4vubA1 TRP 99 HB2 0.05 0.11 0.04 -0.04 3.23 3.39 4vubA1 TRP 99 HB3 0.04 -0.09 0.12 -0.04 3.23 3.27 4vubA1 TRP 99 HD1 0.09 0.00 0.07 -0.04 7.22 7.34 4vubA1 TRP 99 HE1 0.04 -0.04 -0.01 -0.04 10.20 10.16 4vubA1 TRP 99 HE3 0.06 0.06 -0.08 -0.04 7.59 7.58 4vubA1 TRP 99 HZ2 -0.18 -0.03 -0.03 -0.04 7.44 7.16 4vubA1 TRP 99 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 4vubA1 TRP 99 HH2 -0.08 -0.03 -0.02 -0.04 7.19 7.02 4vubA1 GLY 100 H -0.00 0.48 -0.07 -0.55 8.43 8.29 4vubA1 GLY 100 HA2 0.01 0.07 0.33 -0.51 4.01 3.92 4vubA1 GLY 100 HA3 0.07 -0.02 0.45 -0.51 4.01 4.00 4vubA1 ILE 101 H 0.04 0.08 0.07 -0.55 8.25 7.89 4vubA1 ILE 101 HA 0.04 0.08 0.15 -0.75 4.18 3.70 4vubA1 ILE 101 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 4vubA1 ILE 101 HG12 0.03 0.02 0.04 -0.04 1.49 1.54 4vubA1 ILE 101 HG13 0.02 0.00 0.03 -0.04 1.21 1.22 4vubA1 ILE 101 HG23 0.03 0.01 0.05 -0.04 0.93 0.98 4vubA1 ILE 101 HD13 0.02 -0.01 0.02 -0.04 0.88 0.86