============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 7 0.840 -6.834 13.209 15.403 -99.200 -91.000 TYR 35 0.840 -4.014 3.083 20.147 -99.200 -91.000 HIS 69 0.900 -1.431 19.009 26.409 -99.200 -91.000 TYR 70 0.840 0.320 18.040 18.439 -99.200 -91.000 TYR 74 0.840 8.094 7.918 13.261 -99.200 -91.000 PHE 77 1.000 4.656 6.941 20.244 -99.200 -91.000 PHE 89 1.000 4.523 12.228 22.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t1vA1 MET 1 HA 0.00 -0.14 0.19 -0.75 4.52 3.82 1t1vA1 MET 1 HB2 -0.00 0.00 0.03 -0.04 2.15 2.14 1t1vA1 MET 1 HB3 0.00 0.04 0.03 -0.04 2.03 2.06 1t1vA1 MET 1 HG2 0.00 -0.12 -0.01 -0.04 2.63 2.46 1t1vA1 MET 1 HG3 0.00 0.02 -0.03 -0.04 2.56 2.51 1t1vA1 MET 1 HE3 0.01 0.02 -0.10 -0.04 2.10 1.98 1t1vA1 SER 2 H 0.02 -0.02 0.09 -0.55 8.46 8.01 1t1vA1 SER 2 HA 0.02 0.27 0.80 -0.75 4.49 4.83 1t1vA1 SER 2 HB2 0.06 0.09 0.10 -0.04 3.95 4.16 1t1vA1 SER 2 HB3 0.05 -0.24 0.03 -0.04 3.93 3.73 1t1vA1 GLY 3 H 0.02 0.01 0.07 -0.55 8.43 7.99 1t1vA1 GLY 3 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1t1vA1 GLY 3 HA3 0.02 0.20 0.67 -0.51 4.01 4.39 1t1vA1 LEU 4 H 0.04 -0.01 -0.23 -0.55 8.37 7.63 1t1vA1 LEU 4 HA 0.04 0.28 0.71 -0.75 4.35 4.63 1t1vA1 LEU 4 HB2 0.10 0.06 0.23 -0.04 1.64 1.99 1t1vA1 LEU 4 HB3 0.09 -0.03 -0.02 -0.04 1.64 1.64 1t1vA1 LEU 4 HG 0.04 0.04 -0.01 -0.04 1.64 1.66 1t1vA1 LEU 4 HD13 0.08 0.02 -0.06 -0.04 0.93 0.92 1t1vA1 LEU 4 HD23 0.01 0.02 -0.04 -0.04 0.89 0.83 1t1vA1 ARG 5 H 0.05 0.74 0.48 -0.55 8.46 9.18 1t1vA1 ARG 5 HA 0.03 0.19 0.85 -0.75 4.34 4.65 1t1vA1 ARG 5 HB2 -0.05 -0.05 0.07 -0.04 1.90 1.84 1t1vA1 ARG 5 HB3 -0.22 -0.03 0.02 -0.04 1.80 1.53 1t1vA1 ARG 5 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 1t1vA1 ARG 5 HG3 0.02 0.12 -0.14 -0.04 1.67 1.63 1t1vA1 ARG 5 HD2 -0.10 -0.05 -0.07 -0.04 3.22 2.96 1t1vA1 ARG 5 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.10 1t1vA1 VAL 6 H 0.03 0.63 0.27 -0.55 8.24 8.62 1t1vA1 VAL 6 HA 0.03 0.30 1.15 -0.75 4.13 4.86 1t1vA1 VAL 6 HB 0.05 -0.05 0.08 -0.04 2.12 2.15 1t1vA1 VAL 6 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.71 1t1vA1 VAL 6 HG23 -0.27 -0.00 -0.22 -0.04 0.95 0.42 1t1vA1 TYR 7 H 0.27 0.71 0.36 -0.55 8.29 9.08 1t1vA1 TYR 7 HA 0.04 0.15 0.80 -0.75 4.56 4.79 1t1vA1 TYR 7 HB2 0.05 -0.08 0.19 -0.04 3.06 3.19 1t1vA1 TYR 7 HB3 0.03 -0.02 0.03 -0.04 2.98 2.99 1t1vA1 TYR 7 HD2 0.05 0.06 -0.09 -0.04 7.15 7.13 1t1vA1 TYR 7 HE2 0.05 0.02 -0.11 -0.04 6.85 6.77 1t1vA1 SER 8 H 0.09 0.62 0.52 -0.55 8.46 9.15 1t1vA1 SER 8 HA 0.05 0.09 0.83 -0.75 4.49 4.71 1t1vA1 SER 8 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 1t1vA1 SER 8 HB3 0.04 0.09 -0.21 -0.04 3.93 3.80 1t1vA1 THR 9 H 0.02 0.32 0.16 -0.55 8.28 8.24 1t1vA1 THR 9 HA 0.03 -0.10 0.70 -0.75 4.39 4.26 1t1vA1 THR 9 HB 0.03 0.07 -0.04 -0.04 4.32 4.33 1t1vA1 THR 9 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 1t1vA1 SER 10 H 0.02 0.07 0.13 -0.55 8.46 8.13 1t1vA1 SER 10 HA 0.01 0.23 0.58 -0.75 4.49 4.55 1t1vA1 SER 10 HB2 0.01 0.08 0.12 -0.04 3.95 4.12 1t1vA1 SER 10 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1t1vA1 VAL 11 H 0.01 0.02 -0.20 -0.55 8.24 7.51 1t1vA1 VAL 11 HA 0.00 0.22 0.85 -0.75 4.13 4.45 1t1vA1 VAL 11 HB 0.01 -0.07 0.11 -0.04 2.12 2.12 1t1vA1 VAL 11 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1t1vA1 VAL 11 HG23 0.00 0.00 -0.24 -0.04 0.95 0.67 1t1vA1 THR 12 H 0.00 0.40 0.11 -0.55 8.28 8.24 1t1vA1 THR 12 HA 0.00 0.11 0.50 -0.75 4.39 4.25 1t1vA1 THR 12 HB 0.00 0.11 -0.11 -0.04 4.32 4.28 1t1vA1 THR 12 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1t1vA1 GLY 13 H -0.00 0.19 0.12 -0.55 8.43 8.19 1t1vA1 GLY 13 HA2 -0.00 0.23 0.77 -0.51 4.01 4.50 1t1vA1 GLY 13 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 1t1vA1 SER 14 H -0.01 0.06 -0.22 -0.55 8.46 7.74 1t1vA1 SER 14 HA -0.01 0.19 0.66 -0.75 4.49 4.57 1t1vA1 SER 14 HB2 -0.01 0.13 0.08 -0.04 3.95 4.11 1t1vA1 SER 14 HB3 -0.01 0.02 0.17 -0.04 3.93 4.06 1t1vA1 ARG 15 H -0.02 0.29 0.21 -0.55 8.46 8.39 1t1vA1 ARG 15 HA -0.02 0.14 0.52 -0.75 4.34 4.22 1t1vA1 ARG 15 HB2 -0.01 0.09 0.14 -0.04 1.90 2.07 1t1vA1 ARG 15 HB3 -0.02 -0.01 0.09 -0.04 1.80 1.81 1t1vA1 ARG 15 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 1t1vA1 ARG 15 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 1t1vA1 ARG 15 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1t1vA1 ARG 15 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1t1vA1 GLU 16 H -0.04 0.08 -0.08 -0.55 8.60 8.02 1t1vA1 GLU 16 HA -0.08 0.14 0.44 -0.75 4.29 4.04 1t1vA1 GLU 16 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.02 1t1vA1 GLU 16 HB3 -0.09 0.07 0.03 -0.04 1.99 1.95 1t1vA1 GLU 16 HG2 -0.03 0.08 0.03 -0.04 2.34 2.38 1t1vA1 GLU 16 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.29 1t1vA1 ILE 17 H -0.04 0.03 -0.23 -0.55 8.25 7.46 1t1vA1 ILE 17 HA -0.07 0.18 0.45 -0.75 4.18 3.99 1t1vA1 ILE 17 HB -0.02 -0.01 0.07 -0.04 1.89 1.89 1t1vA1 ILE 17 HG12 -0.02 0.28 0.03 -0.04 1.49 1.74 1t1vA1 ILE 17 HG13 -0.03 -0.13 0.03 -0.04 1.21 1.04 1t1vA1 ILE 17 HG23 -0.01 0.04 -0.19 -0.04 0.93 0.73 1t1vA1 ILE 17 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.85 1t1vA1 LYS 18 H -0.04 0.38 -0.22 -0.55 8.42 7.99 1t1vA1 LYS 18 HA -0.02 0.04 0.37 -0.75 4.32 3.95 1t1vA1 LYS 18 HB2 -0.03 0.03 0.14 -0.04 1.87 1.97 1t1vA1 LYS 18 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 1t1vA1 LYS 18 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1t1vA1 LYS 18 HG3 -0.02 0.06 0.01 -0.04 1.46 1.47 1t1vA1 LYS 18 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1t1vA1 LYS 18 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.62 1t1vA1 LYS 18 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1t1vA1 LYS 18 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 1t1vA1 SER 19 H -0.07 0.45 -0.29 -0.55 8.46 8.00 1t1vA1 SER 19 HA -0.04 0.04 0.36 -0.75 4.49 4.10 1t1vA1 SER 19 HB2 -0.05 0.06 0.14 -0.04 3.95 4.06 1t1vA1 SER 19 HB3 -0.11 0.04 0.19 -0.04 3.93 4.00 1t1vA1 GLN 20 H -0.18 0.52 -0.14 -0.55 8.47 8.12 1t1vA1 GLN 20 HA -0.37 0.01 0.34 -0.75 4.36 3.59 1t1vA1 GLN 20 HB2 -0.24 0.12 0.25 -0.04 2.15 2.23 1t1vA1 GLN 20 HB3 -0.43 -0.08 0.10 -0.04 2.02 1.57 1t1vA1 GLN 20 HG2 -1.59 -0.06 0.05 -0.04 2.40 0.76 1t1vA1 GLN 20 HG3 -0.45 0.18 0.16 -0.04 2.39 2.25 1t1vA1 GLN 20 HE21 -0.10 -0.02 0.00 -0.04 6.97 6.81 1t1vA1 GLN 20 HE22 -0.33 0.00 0.02 -0.04 7.69 7.34 1t1vA1 GLN 21 H -0.07 0.70 -0.02 -0.55 8.47 8.54 1t1vA1 GLN 21 HA -0.05 0.01 0.55 -0.75 4.36 4.11 1t1vA1 GLN 21 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 1t1vA1 GLN 21 HB3 -0.02 0.00 0.07 -0.04 2.02 2.03 1t1vA1 GLN 21 HG2 -0.03 0.21 0.14 -0.04 2.40 2.68 1t1vA1 GLN 21 HG3 -0.01 0.02 -0.11 -0.04 2.39 2.24 1t1vA1 GLN 21 HE21 0.00 0.48 0.12 -0.04 6.97 7.54 1t1vA1 GLN 21 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1t1vA1 SER 22 H -0.03 0.43 -0.35 -0.55 8.46 7.96 1t1vA1 SER 22 HA -0.00 0.00 0.30 -0.75 4.49 4.03 1t1vA1 SER 22 HB2 -0.01 0.11 0.13 -0.04 3.95 4.14 1t1vA1 SER 22 HB3 -0.01 0.10 0.14 -0.04 3.93 4.12 1t1vA1 GLU 23 H 0.00 0.50 -0.08 -0.55 8.60 8.47 1t1vA1 GLU 23 HA 0.05 0.02 0.37 -0.75 4.29 3.97 1t1vA1 GLU 23 HB2 0.08 0.09 0.14 -0.04 2.09 2.37 1t1vA1 GLU 23 HB3 0.20 0.04 0.15 -0.04 1.99 2.34 1t1vA1 GLU 23 HG2 0.15 -0.02 -0.11 -0.04 2.34 2.32 1t1vA1 GLU 23 HG3 0.09 -0.01 0.04 -0.04 2.34 2.42 1t1vA1 VAL 24 H -0.04 0.57 -0.08 -0.55 8.24 8.13 1t1vA1 VAL 24 HA -0.54 0.00 0.42 -0.75 4.13 3.26 1t1vA1 VAL 24 HB -0.24 0.10 0.14 -0.04 2.12 2.08 1t1vA1 VAL 24 HG13 -0.69 -0.01 -0.22 -0.04 0.97 0.01 1t1vA1 VAL 24 HG23 -0.46 0.02 0.01 -0.04 0.95 0.49 1t1vA1 THR 25 H -0.10 0.53 -0.13 -0.55 8.28 8.04 1t1vA1 THR 25 HA -0.23 0.04 0.50 -0.75 4.39 3.94 1t1vA1 THR 25 HB 0.21 -0.03 0.01 -0.04 4.32 4.46 1t1vA1 THR 25 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.10 1t1vA1 ARG 26 H 0.01 0.64 -0.11 -0.55 8.46 8.45 1t1vA1 ARG 26 HA 0.06 0.02 0.55 -0.75 4.34 4.20 1t1vA1 ARG 26 HB2 0.03 0.19 0.15 -0.04 1.90 2.23 1t1vA1 ARG 26 HB3 0.04 -0.03 -0.05 -0.04 1.80 1.71 1t1vA1 ARG 26 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 1t1vA1 ARG 26 HG3 0.04 -0.03 0.05 -0.04 1.67 1.68 1t1vA1 ARG 26 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 1t1vA1 ARG 26 HD3 0.02 0.21 0.02 -0.04 3.22 3.43 1t1vA1 ILE 27 H 0.06 0.60 -0.14 -0.55 8.25 8.22 1t1vA1 ILE 27 HA 0.07 0.04 0.53 -0.75 4.18 4.07 1t1vA1 ILE 27 HB 0.29 0.13 0.18 -0.04 1.89 2.45 1t1vA1 ILE 27 HG12 0.08 -0.05 0.01 -0.04 1.49 1.50 1t1vA1 ILE 27 HG13 0.09 -0.04 0.02 -0.04 1.21 1.25 1t1vA1 ILE 27 HG23 0.11 -0.02 -0.13 -0.04 0.93 0.85 1t1vA1 ILE 27 HD13 0.21 0.01 -0.14 -0.04 0.88 0.92 1t1vA1 LEU 28 H 0.06 0.54 -0.07 -0.55 8.37 8.36 1t1vA1 LEU 28 HA 0.10 -0.00 0.41 -0.75 4.35 4.11 1t1vA1 LEU 28 HB2 -0.16 0.07 0.12 -0.04 1.64 1.64 1t1vA1 LEU 28 HB3 0.02 0.10 -0.05 -0.04 1.64 1.66 1t1vA1 LEU 28 HG -0.04 0.16 0.01 -0.04 1.64 1.74 1t1vA1 LEU 28 HD13 -0.53 -0.02 -0.16 -0.04 0.93 0.18 1t1vA1 LEU 28 HD23 0.19 -0.02 -0.09 -0.04 0.89 0.94 1t1vA1 ASP 29 H 0.11 0.52 -0.23 -0.55 8.40 8.25 1t1vA1 ASP 29 HA 0.13 0.04 0.44 -0.75 4.63 4.49 1t1vA1 ASP 29 HB2 0.08 0.05 0.18 -0.04 2.71 2.98 1t1vA1 ASP 29 HB3 0.07 -0.05 0.00 -0.04 2.70 2.68 1t1vA1 GLY 30 H 0.06 0.54 -0.19 -0.55 8.43 8.30 1t1vA1 GLY 30 HA2 0.03 -0.02 0.46 -0.51 4.01 3.98 1t1vA1 GLY 30 HA3 0.04 0.04 0.30 -0.51 4.01 3.88 1t1vA1 LYS 31 H 0.06 0.35 -0.38 -0.55 8.42 7.89 1t1vA1 LYS 31 HA 0.02 0.11 0.66 -0.75 4.32 4.36 1t1vA1 LYS 31 HB2 0.05 0.05 0.06 -0.04 1.87 1.99 1t1vA1 LYS 31 HB3 0.03 -0.06 0.08 -0.04 1.79 1.80 1t1vA1 LYS 31 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.37 1t1vA1 LYS 31 HG3 0.02 0.09 -0.05 -0.04 1.46 1.48 1t1vA1 LYS 31 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 1t1vA1 LYS 31 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.56 1t1vA1 LYS 31 HE2 -0.02 -0.09 -0.07 -0.04 2.99 2.77 1t1vA1 LYS 31 HE3 0.00 0.05 -0.02 -0.04 2.99 2.99 1t1vA1 ARG 32 H 0.06 0.32 -0.46 -0.55 8.46 7.83 1t1vA1 ARG 32 HA 0.05 0.04 0.25 -0.75 4.34 3.93 1t1vA1 ARG 32 HB2 0.03 0.15 -0.07 -0.04 1.90 1.96 1t1vA1 ARG 32 HB3 0.03 -0.09 0.16 -0.04 1.80 1.86 1t1vA1 ARG 32 HG2 0.03 0.06 -0.01 -0.04 1.67 1.71 1t1vA1 ARG 32 HG3 0.02 0.06 -0.27 -0.04 1.67 1.45 1t1vA1 ARG 32 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1t1vA1 ARG 32 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 1t1vA1 ILE 33 H 0.10 0.50 -0.11 -0.55 8.25 8.19 1t1vA1 ILE 33 HA 0.07 0.07 0.66 -0.75 4.18 4.23 1t1vA1 ILE 33 HB 0.11 -0.05 0.06 -0.04 1.89 1.98 1t1vA1 ILE 33 HG12 0.05 0.02 -0.08 -0.04 1.49 1.43 1t1vA1 ILE 33 HG13 0.05 0.12 -0.30 -0.04 1.21 1.04 1t1vA1 ILE 33 HG23 0.11 0.00 -0.14 -0.04 0.93 0.86 1t1vA1 ILE 33 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.78 1t1vA1 GLN 34 H 0.08 0.17 0.13 -0.55 8.47 8.30 1t1vA1 GLN 34 HA 0.02 0.07 0.52 -0.75 4.36 4.21 1t1vA1 GLN 34 HB2 -0.00 -0.05 -0.00 -0.04 2.15 2.06 1t1vA1 GLN 34 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 1t1vA1 GLN 34 HG2 0.04 -0.17 -0.03 -0.04 2.40 2.21 1t1vA1 GLN 34 HG3 0.02 0.18 -0.09 -0.04 2.39 2.46 1t1vA1 GLN 34 HE21 0.03 0.06 0.10 -0.04 6.97 7.12 1t1vA1 GLN 34 HE22 0.02 -0.00 0.06 -0.04 7.69 7.73 1t1vA1 TYR 35 H -0.24 0.34 0.21 -0.55 8.29 8.04 1t1vA1 TYR 35 HA -0.00 0.14 0.59 -0.75 4.56 4.53 1t1vA1 TYR 35 HB2 -0.01 -0.03 -0.25 -0.04 3.06 2.73 1t1vA1 TYR 35 HB3 0.02 0.10 -0.28 -0.04 2.98 2.77 1t1vA1 TYR 35 HD2 -0.00 0.11 -0.43 -0.04 7.15 6.79 1t1vA1 TYR 35 HE2 -0.00 0.01 -0.11 -0.04 6.85 6.71 1t1vA1 GLN 36 H 0.06 0.65 0.29 -0.55 8.47 8.93 1t1vA1 GLN 36 HA -0.09 0.10 0.82 -0.75 4.36 4.44 1t1vA1 GLN 36 HB2 -0.02 0.00 0.09 -0.04 2.15 2.17 1t1vA1 GLN 36 HB3 -0.02 0.01 0.17 -0.04 2.02 2.14 1t1vA1 GLN 36 HG2 -0.06 0.03 -0.42 -0.04 2.40 1.91 1t1vA1 GLN 36 HG3 -0.05 0.01 0.00 -0.04 2.39 2.32 1t1vA1 GLN 36 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.84 1t1vA1 GLN 36 HE22 -0.04 0.03 -0.07 -0.04 7.69 7.56 1t1vA1 LEU 37 H -0.07 0.19 0.14 -0.55 8.37 8.08 1t1vA1 LEU 37 HA 0.08 0.19 0.79 -0.75 4.35 4.66 1t1vA1 LEU 37 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 1t1vA1 LEU 37 HB3 -0.02 -0.03 0.15 -0.04 1.64 1.70 1t1vA1 LEU 37 HG 0.03 -0.04 -0.22 -0.04 1.64 1.36 1t1vA1 LEU 37 HD13 0.14 0.05 -0.04 -0.04 0.93 1.04 1t1vA1 LEU 37 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1t1vA1 VAL 38 H -0.10 0.64 0.27 -0.55 8.24 8.50 1t1vA1 VAL 38 HA -0.07 0.12 0.73 -0.75 4.13 4.15 1t1vA1 VAL 38 HB -0.49 -0.04 0.04 -0.04 2.12 1.60 1t1vA1 VAL 38 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1t1vA1 VAL 38 HG23 -0.29 0.04 -0.16 -0.04 0.95 0.50 1t1vA1 ASP 39 H -0.01 0.24 0.12 -0.55 8.40 8.20 1t1vA1 ASP 39 HA 0.03 0.21 0.62 -0.75 4.63 4.74 1t1vA1 ASP 39 HB2 0.01 0.12 -0.06 -0.04 2.71 2.73 1t1vA1 ASP 39 HB3 0.01 0.05 0.20 -0.04 2.70 2.92 1t1vA1 ILE 40 H 0.07 0.75 0.42 -0.55 8.25 8.93 1t1vA1 ILE 40 HA 0.08 0.08 0.35 -0.75 4.18 3.94 1t1vA1 ILE 40 HB 0.06 -0.06 0.10 -0.04 1.89 1.95 1t1vA1 ILE 40 HG12 0.07 0.15 0.06 -0.04 1.49 1.73 1t1vA1 ILE 40 HG13 0.04 -0.02 -0.25 -0.04 1.21 0.94 1t1vA1 ILE 40 HG23 0.20 0.04 -0.11 -0.04 0.93 1.02 1t1vA1 ILE 40 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 1t1vA1 SER 41 H 0.03 -0.01 -0.20 -0.55 8.46 7.74 1t1vA1 SER 41 HA 0.02 0.17 0.61 -0.75 4.49 4.54 1t1vA1 SER 41 HB2 0.01 0.11 0.13 -0.04 3.95 4.16 1t1vA1 SER 41 HB3 0.02 -0.05 0.16 -0.04 3.93 4.01 1t1vA1 GLN 42 H 0.02 0.22 -0.34 -0.55 8.47 7.83 1t1vA1 GLN 42 HA 0.01 0.08 0.37 -0.75 4.36 4.07 1t1vA1 GLN 42 HB2 0.02 0.10 0.18 -0.04 2.15 2.41 1t1vA1 GLN 42 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1t1vA1 GLN 42 HG2 0.01 -0.16 0.04 -0.04 2.40 2.26 1t1vA1 GLN 42 HG3 0.01 0.01 0.10 -0.04 2.39 2.46 1t1vA1 GLN 42 HE21 0.00 0.02 0.02 -0.04 6.97 6.98 1t1vA1 GLN 42 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 1t1vA1 ASP 43 H 0.03 0.19 -0.15 -0.55 8.40 7.92 1t1vA1 ASP 43 HA 0.02 0.13 0.21 -0.75 4.63 4.23 1t1vA1 ASP 43 HB2 0.01 -0.05 0.23 -0.04 2.71 2.86 1t1vA1 ASP 43 HB3 0.01 0.46 0.21 -0.04 2.70 3.35 1t1vA1 ASN 44 H 0.01 0.25 0.16 -0.55 8.53 8.41 1t1vA1 ASN 44 HA 0.02 0.12 0.38 -0.75 4.76 4.52 1t1vA1 ASN 44 HB2 0.01 0.03 0.11 -0.04 2.88 2.98 1t1vA1 ASN 44 HB3 0.00 0.04 0.08 -0.04 2.79 2.87 1t1vA1 ASN 44 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 1t1vA1 ASN 44 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 1t1vA1 ALA 45 H 0.02 0.10 -0.22 -0.55 8.40 7.75 1t1vA1 ALA 45 HA 0.01 0.13 0.50 -0.75 4.34 4.23 1t1vA1 ALA 45 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1t1vA1 LEU 46 H 0.04 0.35 -0.27 -0.55 8.37 7.95 1t1vA1 LEU 46 HA 0.10 0.11 0.55 -0.75 4.35 4.36 1t1vA1 LEU 46 HB2 0.08 0.15 0.17 -0.04 1.64 2.00 1t1vA1 LEU 46 HB3 0.18 -0.03 -0.06 -0.04 1.64 1.69 1t1vA1 LEU 46 HG 0.05 -0.07 -0.03 -0.04 1.64 1.54 1t1vA1 LEU 46 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1t1vA1 LEU 46 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 1t1vA1 ARG 47 H 0.04 0.29 0.02 -0.55 8.46 8.25 1t1vA1 ARG 47 HA 0.00 0.02 0.45 -0.75 4.34 4.05 1t1vA1 ARG 47 HB2 0.02 0.02 0.13 -0.04 1.90 2.04 1t1vA1 ARG 47 HB3 0.00 0.09 0.16 -0.04 1.80 2.02 1t1vA1 ARG 47 HG2 -0.02 0.04 -0.15 -0.04 1.67 1.50 1t1vA1 ARG 47 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.64 1t1vA1 ARG 47 HD2 -0.00 0.07 -0.02 -0.04 3.22 3.22 1t1vA1 ARG 47 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13 1t1vA1 ASP 48 H -0.00 0.56 -0.24 -0.55 8.40 8.17 1t1vA1 ASP 48 HA -0.03 0.04 0.32 -0.75 4.63 4.20 1t1vA1 ASP 48 HB2 -0.00 0.16 0.17 -0.04 2.71 2.99 1t1vA1 ASP 48 HB3 -0.02 -0.02 -0.04 -0.04 2.70 2.58 1t1vA1 GLU 49 H -0.01 0.41 -0.21 -0.55 8.60 8.25 1t1vA1 GLU 49 HA -0.04 0.02 0.45 -0.75 4.29 3.97 1t1vA1 GLU 49 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1t1vA1 GLU 49 HB3 0.06 0.09 0.20 -0.04 1.99 2.30 1t1vA1 GLU 49 HG2 0.08 0.00 -0.22 -0.04 2.34 2.16 1t1vA1 GLU 49 HG3 0.05 -0.01 -0.01 -0.04 2.34 2.33 1t1vA1 MET 50 H -0.20 0.56 -0.15 -0.55 8.47 8.13 1t1vA1 MET 50 HA -0.69 0.00 0.32 -0.75 4.52 3.40 1t1vA1 MET 50 HB2 -0.74 -0.03 0.06 -0.04 2.15 1.40 1t1vA1 MET 50 HB3 -0.22 0.20 0.10 -0.04 2.03 2.06 1t1vA1 MET 50 HG2 -0.21 0.02 -0.31 -0.04 2.63 2.09 1t1vA1 MET 50 HG3 -0.53 -0.06 -0.06 -0.04 2.56 1.87 1t1vA1 MET 50 HE3 -0.04 -0.00 -0.33 -0.04 2.10 1.69 1t1vA1 ARG 51 H -0.13 0.51 -0.30 -0.55 8.46 7.98 1t1vA1 ARG 51 HA -0.12 0.03 0.33 -0.75 4.34 3.82 1t1vA1 ARG 51 HB2 -0.07 0.08 0.10 -0.04 1.90 1.96 1t1vA1 ARG 51 HB3 -0.07 -0.08 -0.10 -0.04 1.80 1.51 1t1vA1 ARG 51 HG2 -0.06 -0.02 -0.01 -0.04 1.67 1.54 1t1vA1 ARG 51 HG3 -0.07 0.01 -0.04 -0.04 1.67 1.53 1t1vA1 ARG 51 HD2 -0.03 -0.09 -0.12 -0.04 3.22 2.94 1t1vA1 ARG 51 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.13 1t1vA1 THR 52 H -0.10 0.51 -0.11 -0.55 8.28 8.04 1t1vA1 THR 52 HA -0.09 0.03 0.50 -0.75 4.39 4.08 1t1vA1 THR 52 HB -0.05 0.02 0.09 -0.04 4.32 4.34 1t1vA1 THR 52 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.14 1t1vA1 LEU 53 H -0.14 0.55 -0.17 -0.55 8.37 8.06 1t1vA1 LEU 53 HA -0.11 0.08 0.52 -0.75 4.35 4.09 1t1vA1 LEU 53 HB2 -0.12 0.03 0.05 -0.04 1.64 1.55 1t1vA1 LEU 53 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.50 1t1vA1 LEU 53 HG -0.05 0.11 0.06 -0.04 1.64 1.72 1t1vA1 LEU 53 HD13 0.06 -0.03 -0.14 -0.04 0.93 0.78 1t1vA1 LEU 53 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1t1vA1 ALA 54 H -0.30 0.49 -0.20 -0.55 8.40 7.84 1t1vA1 ALA 54 HA -1.74 0.05 0.57 -0.75 4.34 2.46 1t1vA1 ALA 54 HB3 -0.23 -0.03 0.06 -0.04 1.41 1.17 1t1vA1 GLY 55 H -0.23 0.24 -0.60 -0.55 8.43 7.29 1t1vA1 GLY 55 HA2 -0.12 0.04 0.27 -0.51 4.01 3.69 1t1vA1 GLY 55 HA3 -0.13 0.02 0.26 -0.51 4.01 3.64 1t1vA1 ASN 56 H -0.11 0.50 -0.13 -0.55 8.53 8.24 1t1vA1 ASN 56 HA -0.04 0.17 0.83 -0.75 4.76 4.96 1t1vA1 ASN 56 HB2 -0.04 0.20 -0.28 -0.04 2.88 2.71 1t1vA1 ASN 56 HB3 -0.06 -0.04 -0.01 -0.04 2.79 2.64 1t1vA1 ASN 56 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.87 1t1vA1 ASN 56 HD22 0.01 0.05 -0.06 -0.04 7.74 7.70 1t1vA1 PRO 57 HA -0.04 0.11 0.42 -0.51 4.44 4.42 1t1vA1 PRO 57 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 1t1vA1 PRO 57 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 1t1vA1 PRO 57 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 1t1vA1 PRO 57 HG3 -0.02 0.06 0.04 -0.04 2.03 2.06 1t1vA1 PRO 57 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 1t1vA1 PRO 57 HD3 -0.04 0.21 0.08 -0.04 3.65 3.86 1t1vA1 LYS 58 H -0.02 0.03 -0.54 -0.55 8.42 7.33 1t1vA1 LYS 58 HA -0.01 0.27 0.93 -0.75 4.32 4.75 1t1vA1 LYS 58 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.79 1t1vA1 LYS 58 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 1t1vA1 LYS 58 HG2 -0.01 0.07 -0.08 -0.04 1.46 1.40 1t1vA1 LYS 58 HG3 -0.01 -0.06 -0.24 -0.04 1.46 1.11 1t1vA1 LYS 58 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 1t1vA1 LYS 58 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1t1vA1 LYS 58 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1t1vA1 LYS 58 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1t1vA1 ALA 59 H -0.03 0.41 -0.15 -0.55 8.40 8.09 1t1vA1 ALA 59 HA 0.01 -0.05 0.39 -0.75 4.34 3.93 1t1vA1 ALA 59 HB3 -0.04 0.01 0.01 -0.04 1.41 1.36 1t1vA1 THR 60 H 0.02 0.14 0.18 -0.55 8.28 8.08 1t1vA1 THR 60 HA 0.01 0.16 0.78 -0.75 4.39 4.59 1t1vA1 THR 60 HB 0.01 -0.02 0.08 -0.04 4.32 4.34 1t1vA1 THR 60 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1t1vA1 PRO 61 HA 0.07 0.03 0.28 -0.51 4.44 4.32 1t1vA1 PRO 61 HB2 0.03 -0.02 -0.05 -0.04 2.28 2.20 1t1vA1 PRO 61 HB3 0.08 0.18 -0.14 -0.04 2.02 2.10 1t1vA1 PRO 61 HG2 0.04 -0.06 -0.15 -0.04 2.03 1.82 1t1vA1 PRO 61 HG3 0.07 0.06 -0.17 -0.04 2.03 1.95 1t1vA1 PRO 61 HD2 0.02 0.05 0.13 -0.04 3.68 3.84 1t1vA1 PRO 61 HD3 0.02 0.19 0.11 -0.04 3.65 3.93 1t1vA1 PRO 62 HA 0.07 0.32 0.53 -0.51 4.44 4.84 1t1vA1 PRO 62 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.22 1t1vA1 PRO 62 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 1t1vA1 PRO 62 HG2 0.08 -0.10 0.07 -0.04 2.03 2.04 1t1vA1 PRO 62 HG3 0.01 0.12 -0.27 -0.04 2.03 1.85 1t1vA1 PRO 62 HD2 0.00 0.05 0.44 -0.04 3.68 4.13 1t1vA1 PRO 62 HD3 -0.04 0.04 0.07 -0.04 3.65 3.68 1t1vA1 GLN 63 H 0.16 0.34 0.32 -0.55 8.47 8.75 1t1vA1 GLN 63 HA 0.17 0.21 0.75 -0.75 4.36 4.73 1t1vA1 GLN 63 HB2 0.15 -0.11 0.05 -0.04 2.15 2.21 1t1vA1 GLN 63 HB3 0.29 0.08 0.05 -0.04 2.02 2.39 1t1vA1 GLN 63 HG2 0.09 -0.05 -0.57 -0.04 2.40 1.82 1t1vA1 GLN 63 HG3 0.03 -0.00 -0.22 -0.04 2.39 2.15 1t1vA1 GLN 63 HE21 0.13 -0.16 0.05 -0.04 6.97 6.95 1t1vA1 GLN 63 HE22 0.07 0.38 0.01 -0.04 7.69 8.11 1t1vA1 ILE 64 H 0.08 0.61 0.36 -0.55 8.25 8.76 1t1vA1 ILE 64 HA 0.11 0.33 1.23 -0.75 4.18 5.10 1t1vA1 ILE 64 HB 0.07 -0.00 0.08 -0.04 1.89 2.00 1t1vA1 ILE 64 HG12 -0.03 0.03 -0.14 -0.04 1.49 1.31 1t1vA1 ILE 64 HG13 0.04 -0.15 -0.38 -0.04 1.21 0.68 1t1vA1 ILE 64 HG23 0.05 0.02 -0.14 -0.04 0.93 0.81 1t1vA1 ILE 64 HD13 0.09 -0.00 -0.16 -0.04 0.88 0.76 1t1vA1 VAL 65 H 0.10 0.61 0.42 -0.55 8.24 8.83 1t1vA1 VAL 65 HA 0.07 0.12 0.85 -0.75 4.13 4.42 1t1vA1 VAL 65 HB 0.24 -0.06 -0.01 -0.04 2.12 2.26 1t1vA1 VAL 65 HG13 0.16 0.00 -0.55 -0.04 0.97 0.54 1t1vA1 VAL 65 HG23 0.33 -0.04 -0.33 -0.04 0.95 0.87 1t1vA1 ASN 66 H 0.04 0.81 0.10 -0.55 8.53 8.93 1t1vA1 ASN 66 HA 0.02 0.15 0.75 -0.75 4.76 4.93 1t1vA1 ASN 66 HB2 -0.06 0.05 -0.03 -0.04 2.88 2.80 1t1vA1 ASN 66 HB3 -0.07 -0.01 0.14 -0.04 2.79 2.81 1t1vA1 ASN 66 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.98 1t1vA1 ASN 66 HD22 -0.05 0.48 0.01 -0.04 7.74 8.14 1t1vA1 GLY 67 H 0.05 0.50 0.04 -0.55 8.43 8.47 1t1vA1 GLY 67 HA2 0.05 0.02 0.34 -0.51 4.01 3.90 1t1vA1 GLY 67 HA3 0.05 0.05 0.57 -0.51 4.01 4.17 1t1vA1 ASN 68 H 0.07 0.15 0.20 -0.55 8.53 8.40 1t1vA1 ASN 68 HA 0.07 0.17 0.81 -0.75 4.76 5.06 1t1vA1 ASN 68 HB2 0.03 0.01 0.08 -0.04 2.88 2.96 1t1vA1 ASN 68 HB3 0.02 0.01 0.13 -0.04 2.79 2.91 1t1vA1 ASN 68 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.97 1t1vA1 ASN 68 HD22 0.04 0.03 0.06 -0.04 7.74 7.83 1t1vA1 HIS 69 H 0.15 0.41 -0.07 -0.55 8.41 8.36 1t1vA1 HIS 69 HA 0.04 0.08 0.66 -0.75 4.63 4.66 1t1vA1 HIS 69 HB2 0.01 -0.07 0.13 -0.04 3.26 3.29 1t1vA1 HIS 69 HB3 -0.01 0.07 0.19 -0.04 3.20 3.41 1t1vA1 HIS 69 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 1t1vA1 HIS 69 HE1 -0.03 0.02 0.02 -0.04 7.75 7.72 1t1vA1 TYR 70 H 0.22 0.20 0.16 -0.55 8.29 8.32 1t1vA1 TYR 70 HA 0.06 -0.02 0.52 -0.75 4.56 4.37 1t1vA1 TYR 70 HB2 0.02 0.12 0.10 -0.04 3.06 3.26 1t1vA1 TYR 70 HB3 0.03 -0.02 0.18 -0.04 2.98 3.12 1t1vA1 TYR 70 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.02 1t1vA1 TYR 70 HE2 0.04 -0.05 -0.05 -0.04 6.85 6.75 1t1vA1 CYS 71 H -0.31 0.48 0.45 -0.55 8.50 8.57 1t1vA1 CYS 71 HA -0.49 0.20 0.90 -0.75 4.58 4.43 1t1vA1 CYS 71 HB2 -0.46 -0.08 -0.04 -0.04 2.97 2.35 1t1vA1 CYS 71 HB3 -1.32 0.09 -0.01 -0.04 2.97 1.69 1t1vA1 GLY 72 H -0.85 0.33 0.32 -0.55 8.43 7.68 1t1vA1 GLY 72 HA2 -0.53 0.05 0.27 -0.51 4.01 3.28 1t1vA1 GLY 72 HA3 0.08 0.14 0.80 -0.51 4.01 4.53 1t1vA1 ASP 73 H 0.17 0.05 0.16 -0.55 8.40 8.24 1t1vA1 ASP 73 HA 0.17 0.35 0.81 -0.75 4.63 5.20 1t1vA1 ASP 73 HB2 0.16 0.02 0.25 -0.04 2.71 3.10 1t1vA1 ASP 73 HB3 0.22 0.11 0.09 -0.04 2.70 3.09 1t1vA1 TYR 74 H 0.22 0.29 0.20 -0.55 8.29 8.44 1t1vA1 TYR 74 HA -0.01 0.11 0.27 -0.75 4.56 4.18 1t1vA1 TYR 74 HB2 -0.01 0.09 0.16 -0.04 3.06 3.27 1t1vA1 TYR 74 HB3 0.02 -0.04 0.20 -0.04 2.98 3.12 1t1vA1 TYR 74 HD2 -0.02 0.03 0.01 -0.04 7.15 7.13 1t1vA1 TYR 74 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1t1vA1 GLU 75 H 0.15 0.11 -0.06 -0.55 8.60 8.25 1t1vA1 GLU 75 HA -0.22 0.08 0.27 -0.75 4.29 3.67 1t1vA1 GLU 75 HB2 0.09 0.03 0.08 -0.04 2.09 2.25 1t1vA1 GLU 75 HB3 0.08 -0.02 0.09 -0.04 1.99 2.09 1t1vA1 GLU 75 HG2 0.01 0.03 -0.27 -0.04 2.34 2.07 1t1vA1 GLU 75 HG3 -0.02 0.01 -0.02 -0.04 2.34 2.27 1t1vA1 LEU 76 H 0.05 0.02 -0.26 -0.55 8.37 7.63 1t1vA1 LEU 76 HA -0.05 0.09 0.52 -0.75 4.35 4.15 1t1vA1 LEU 76 HB2 0.19 -0.08 0.12 -0.04 1.64 1.83 1t1vA1 LEU 76 HB3 0.22 0.15 0.03 -0.04 1.64 2.00 1t1vA1 LEU 76 HG 0.09 -0.12 0.03 -0.04 1.64 1.60 1t1vA1 LEU 76 HD13 0.15 -0.00 0.08 -0.04 0.93 1.12 1t1vA1 LEU 76 HD23 0.07 0.03 0.02 -0.04 0.89 0.96 1t1vA1 PHE 77 H -0.03 0.57 -0.18 -0.55 8.34 8.16 1t1vA1 PHE 77 HA -1.33 0.04 0.46 -0.75 4.62 3.04 1t1vA1 PHE 77 HB2 -0.14 0.05 -0.05 -0.04 3.15 2.96 1t1vA1 PHE 77 HB3 -0.21 0.09 0.12 -0.04 3.06 3.01 1t1vA1 PHE 77 HD2 -0.02 0.03 -0.18 -0.04 7.28 7.06 1t1vA1 PHE 77 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.24 1t1vA1 PHE 77 HZ -0.06 0.02 -0.05 -0.04 7.32 7.19 1t1vA1 VAL 78 H -0.24 0.61 -0.04 -0.55 8.24 8.02 1t1vA1 VAL 78 HA -0.20 0.02 0.27 -0.75 4.13 3.46 1t1vA1 VAL 78 HB -0.20 -0.02 0.03 -0.04 2.12 1.89 1t1vA1 VAL 78 HG13 -0.59 0.04 0.01 -0.04 0.97 0.39 1t1vA1 VAL 78 HG23 -0.31 0.02 0.04 -0.04 0.95 0.65 1t1vA1 GLU 79 H -0.22 0.43 -0.25 -0.55 8.60 8.00 1t1vA1 GLU 79 HA -0.13 0.01 0.42 -0.75 4.29 3.83 1t1vA1 GLU 79 HB2 -0.13 0.09 0.17 -0.04 2.09 2.18 1t1vA1 GLU 79 HB3 -0.09 -0.02 -0.00 -0.04 1.99 1.84 1t1vA1 GLU 79 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.23 1t1vA1 GLU 79 HG3 -0.10 0.05 0.08 -0.04 2.34 2.33 1t1vA1 ALA 80 H -0.42 0.49 -0.33 -0.55 8.40 7.59 1t1vA1 ALA 80 HA -0.19 0.04 0.28 -0.75 4.34 3.71 1t1vA1 ALA 80 HB3 -0.52 0.04 -0.04 -0.04 1.41 0.86 1t1vA1 VAL 81 H -0.47 0.58 -0.08 -0.55 8.24 7.73 1t1vA1 VAL 81 HA -0.24 -0.06 0.49 -0.75 4.13 3.57 1t1vA1 VAL 81 HB -0.22 0.13 0.14 -0.04 2.12 2.13 1t1vA1 VAL 81 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.72 1t1vA1 VAL 81 HG23 -0.52 0.05 -0.01 -0.04 0.95 0.43 1t1vA1 GLU 82 H -0.17 0.59 -0.14 -0.55 8.60 8.33 1t1vA1 GLU 82 HA -0.08 0.04 0.26 -0.75 4.29 3.75 1t1vA1 GLU 82 HB2 -0.08 0.04 0.07 -0.04 2.09 2.08 1t1vA1 GLU 82 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.96 1t1vA1 GLU 82 HG2 -0.11 0.17 -0.01 -0.04 2.34 2.35 1t1vA1 GLU 82 HG3 -0.06 0.00 0.00 -0.04 2.34 2.23 1t1vA1 GLN 83 H -0.12 0.28 -0.49 -0.55 8.47 7.59 1t1vA1 GLN 83 HA -0.05 0.12 0.64 -0.75 4.36 4.31 1t1vA1 GLN 83 HB2 -0.08 0.02 0.06 -0.04 2.15 2.11 1t1vA1 GLN 83 HB3 -0.05 -0.06 0.11 -0.04 2.02 1.98 1t1vA1 GLN 83 HG2 -0.05 -0.03 -0.07 -0.04 2.40 2.21 1t1vA1 GLN 83 HG3 -0.08 0.09 -0.01 -0.04 2.39 2.35 1t1vA1 GLN 83 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.83 1t1vA1 GLN 83 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.57 1t1vA1 ASP 84 H -0.09 0.38 -0.27 -0.55 8.40 7.87 1t1vA1 ASP 84 HA -0.07 0.01 0.36 -0.75 4.63 4.17 1t1vA1 ASP 84 HB2 -0.04 0.18 -0.15 -0.04 2.71 2.66 1t1vA1 ASP 84 HB3 -0.04 -0.08 0.25 -0.04 2.70 2.79 1t1vA1 THR 85 H -0.10 0.58 -0.00 -0.55 8.28 8.21 1t1vA1 THR 85 HA -0.03 0.14 0.82 -0.75 4.39 4.57 1t1vA1 THR 85 HB -0.04 0.19 -0.24 -0.04 4.32 4.20 1t1vA1 THR 85 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.07 1t1vA1 LEU 86 H -0.09 0.23 -0.07 -0.55 8.37 7.90 1t1vA1 LEU 86 HA -0.09 0.10 0.33 -0.75 4.35 3.93 1t1vA1 LEU 86 HB2 -0.21 0.04 -0.05 -0.04 1.64 1.38 1t1vA1 LEU 86 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.54 1t1vA1 LEU 86 HG -0.05 -0.00 -0.12 -0.04 1.64 1.42 1t1vA1 LEU 86 HD13 -0.62 -0.00 -0.05 -0.04 0.93 0.22 1t1vA1 LEU 86 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.59 1t1vA1 GLN 87 H -0.02 0.15 -0.15 -0.55 8.47 7.90 1t1vA1 GLN 87 HA 0.01 0.12 0.30 -0.75 4.36 4.04 1t1vA1 GLN 87 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 1t1vA1 GLN 87 HB3 -0.01 0.04 -0.10 -0.04 2.02 1.91 1t1vA1 GLN 87 HG2 -0.00 -0.06 -0.07 -0.04 2.40 2.23 1t1vA1 GLN 87 HG3 0.00 0.04 -0.04 -0.04 2.39 2.34 1t1vA1 GLN 87 HE21 -0.00 0.04 -0.07 -0.04 6.97 6.89 1t1vA1 GLN 87 HE22 -0.01 -0.07 -0.16 -0.04 7.69 7.42 1t1vA1 GLU 88 H 0.00 0.12 -0.34 -0.55 8.60 7.83 1t1vA1 GLU 88 HA -0.02 0.05 0.57 -0.75 4.29 4.13 1t1vA1 GLU 88 HB2 0.01 0.12 0.10 -0.04 2.09 2.28 1t1vA1 GLU 88 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 1t1vA1 GLU 88 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1t1vA1 GLU 88 HG3 -0.01 -0.13 -0.01 -0.04 2.34 2.15 1t1vA1 PHE 89 H 0.12 0.41 -0.08 -0.55 8.34 8.24 1t1vA1 PHE 89 HA -0.08 0.07 0.37 -0.75 4.62 4.22 1t1vA1 PHE 89 HB2 -0.10 -0.00 0.08 -0.04 3.15 3.09 1t1vA1 PHE 89 HB3 -0.13 0.02 0.14 -0.04 3.06 3.05 1t1vA1 PHE 89 HD2 -0.07 0.01 -0.13 -0.04 7.28 7.05 1t1vA1 PHE 89 HE2 0.11 -0.05 -0.16 -0.04 7.38 7.24 1t1vA1 PHE 89 HZ 0.04 -0.10 -0.39 -0.04 7.32 6.83 1t1vA1 LEU 90 H 0.05 0.39 -0.35 -0.55 8.37 7.91 1t1vA1 LEU 90 HA -0.22 0.10 0.57 -0.75 4.35 4.05 1t1vA1 LEU 90 HB2 0.02 -0.03 -0.01 -0.04 1.64 1.59 1t1vA1 LEU 90 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1t1vA1 LEU 90 HG 0.24 0.13 -0.02 -0.04 1.64 1.95 1t1vA1 LEU 90 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.83 1t1vA1 LEU 90 HD23 0.26 -0.00 -0.13 -0.04 0.89 0.97 1t1vA1 LYS 91 H -0.11 0.27 -0.44 -0.55 8.42 7.58 1t1vA1 LYS 91 HA -0.12 0.01 0.32 -0.75 4.32 3.78 1t1vA1 LYS 91 HB2 -0.20 0.14 -0.04 -0.04 1.87 1.74 1t1vA1 LYS 91 HB3 -0.19 -0.07 0.14 -0.04 1.79 1.63 1t1vA1 LYS 91 HG2 -0.41 0.10 -0.39 -0.04 1.46 0.72 1t1vA1 LYS 91 HG3 -0.84 -0.04 -0.12 -0.04 1.46 0.42 1t1vA1 LYS 91 HD2 -0.20 0.12 0.08 -0.04 1.69 1.65 1t1vA1 LYS 91 HD3 -0.34 0.01 -0.00 -0.04 1.68 1.31 1t1vA1 LYS 91 HE2 -0.43 -0.03 0.00 -0.04 2.99 2.49 1t1vA1 LYS 91 HE3 -0.12 -0.03 0.02 -0.04 2.99 2.82 1t1vA1 LEU 92 H -0.04 0.30 -0.15 -0.55 8.37 7.94 1t1vA1 LEU 92 HA -0.02 0.19 0.71 -0.75 4.35 4.49 1t1vA1 LEU 92 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 1t1vA1 LEU 92 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 1t1vA1 LEU 92 HG 0.01 0.01 0.04 -0.04 1.64 1.66 1t1vA1 LEU 92 HD13 -0.00 0.06 -0.12 -0.04 0.93 0.83 1t1vA1 LEU 92 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 1t1vA1 ALA 93 H -0.02 0.22 -0.12 -0.55 8.40 7.92 1t1vA1 ALA 93 HA -0.01 0.21 0.56 -0.75 4.34 4.34 1t1vA1 ALA 93 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30