============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 3 0.840 16.635 11.376 1.076 -99.200 -91.000 TRP 20 1.040 17.879 21.877 23.751 -99.200 -91.000 TRP6 20 1.020 18.953 20.207 22.492 -99.200 -91.000 PHE 47 1.000 18.358 9.570 8.303 -99.200 -91.000 HIS 50 0.900 28.306 17.793 6.250 -99.200 -91.000 TYR 71 0.840 13.627 16.049 13.092 -99.200 -91.000 PHE 78 1.000 14.969 23.231 20.231 -99.200 -91.000 HIS 79 0.900 11.809 20.571 13.610 -99.200 -91.000 HIS 80 0.900 14.935 17.741 21.338 -99.200 -91.000 TRP 81 1.040 19.500 14.432 15.783 -99.200 -91.000 TRP6 81 1.020 19.244 16.511 14.693 -99.200 -91.000 PHE 88 1.000 24.373 14.902 17.937 -99.200 -91.000 PHE 92 1.000 14.925 23.490 11.247 -99.200 -91.000 PHE 101 1.000 17.184 19.110 8.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tj6A1 SER 10 H -0.12 0.19 0.08 -0.55 8.46 8.06 1tj6A1 SER 10 HA -0.12 0.15 0.93 -0.75 4.49 4.70 1tj6A1 SER 10 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.89 1tj6A1 SER 10 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92 1tj6A1 TYR 11 H -0.03 0.67 0.39 -0.55 8.29 8.78 1tj6A1 TYR 11 HA -0.08 0.13 0.76 -0.75 4.56 4.61 1tj6A1 TYR 11 HB2 -0.19 0.00 0.05 -0.04 3.06 2.88 1tj6A1 TYR 11 HB3 -0.17 -0.05 0.11 -0.04 2.98 2.83 1tj6A1 TYR 11 HD2 -0.13 -0.02 -0.17 -0.04 7.15 6.80 1tj6A1 TYR 11 HE2 -0.10 -0.01 -0.18 -0.04 6.85 6.53 1tj6A1 ALA 12 H 0.01 0.29 0.18 -0.55 8.40 8.33 1tj6A1 ALA 12 HA 0.02 0.10 0.28 -0.75 4.34 3.99 1tj6A1 ALA 12 HB3 -0.07 0.03 -0.01 -0.04 1.41 1.31 1tj6A1 ARG 13 H 0.09 0.30 0.11 -0.55 8.46 8.41 1tj6A1 ARG 13 HA 0.20 0.33 0.91 -0.75 4.34 5.02 1tj6A1 ARG 13 HB2 0.07 0.01 -0.06 -0.04 1.90 1.88 1tj6A1 ARG 13 HB3 0.07 -0.03 0.07 -0.04 1.80 1.87 1tj6A1 ARG 13 HG2 0.09 -0.03 -0.24 -0.04 1.67 1.46 1tj6A1 ARG 13 HG3 0.12 0.05 -0.11 -0.04 1.67 1.69 1tj6A1 ARG 13 HD2 0.05 -0.01 -0.08 -0.04 3.22 3.14 1tj6A1 ARG 13 HD3 0.06 -0.03 -0.10 -0.04 3.22 3.11 1tj6A1 VAL 14 H 0.22 0.70 0.33 -0.55 8.24 8.95 1tj6A1 VAL 14 HA 0.12 0.16 0.77 -0.75 4.13 4.43 1tj6A1 VAL 14 HB 0.18 -0.04 0.06 -0.04 2.12 2.28 1tj6A1 VAL 14 HG13 0.23 0.02 -0.16 -0.04 0.97 1.01 1tj6A1 VAL 14 HG23 0.24 0.00 -0.25 -0.04 0.95 0.90 1tj6A1 ARG 15 H 0.08 0.15 0.19 -0.55 8.46 8.33 1tj6A1 ARG 15 HA 0.04 0.45 1.13 -0.75 4.34 5.21 1tj6A1 ARG 15 HB2 0.04 -0.04 0.17 -0.04 1.90 2.03 1tj6A1 ARG 15 HB3 0.03 -0.02 0.02 -0.04 1.80 1.78 1tj6A1 ARG 15 HG2 0.04 0.05 -0.11 -0.04 1.67 1.62 1tj6A1 ARG 15 HG3 0.05 -0.05 -0.16 -0.04 1.67 1.47 1tj6A1 ARG 15 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.19 1tj6A1 ARG 15 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.12 1tj6A1 ALA 16 H -0.02 0.64 0.35 -0.55 8.40 8.83 1tj6A1 ALA 16 HA -0.07 0.12 0.81 -0.75 4.34 4.45 1tj6A1 ALA 16 HB3 -0.30 0.01 -0.18 -0.04 1.41 0.91 1tj6A1 VAL 17 H -0.16 0.71 0.32 -0.55 8.24 8.56 1tj6A1 VAL 17 HA -0.05 0.21 0.99 -0.75 4.13 4.52 1tj6A1 VAL 17 HB -0.08 -0.03 0.16 -0.04 2.12 2.13 1tj6A1 VAL 17 HG13 -0.04 0.05 -0.09 -0.04 0.97 0.85 1tj6A1 VAL 17 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1tj6A1 VAL 18 H -0.03 0.20 0.17 -0.55 8.24 8.03 1tj6A1 VAL 18 HA -0.04 0.20 0.67 -0.75 4.13 4.21 1tj6A1 VAL 18 HB 0.01 0.00 0.10 -0.04 2.12 2.20 1tj6A1 VAL 18 HG13 0.06 0.03 -0.08 -0.04 0.97 0.94 1tj6A1 VAL 18 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 1tj6A1 MET 19 H 0.00 0.68 0.37 -0.55 8.47 8.97 1tj6A1 MET 19 HA 0.08 0.19 1.01 -0.75 4.52 5.05 1tj6A1 MET 19 HB2 0.05 -0.13 -0.15 -0.04 2.15 1.88 1tj6A1 MET 19 HB3 0.24 0.04 -0.07 -0.04 2.03 2.21 1tj6A1 MET 19 HG2 -0.05 0.06 -0.36 -0.04 2.63 2.24 1tj6A1 MET 19 HG3 -0.03 0.00 -0.34 -0.04 2.56 2.15 1tj6A1 MET 19 HE3 -0.11 0.02 -0.33 -0.04 2.10 1.64 1tj6A1 THR 20 H 0.19 0.65 0.34 -0.55 8.28 8.91 1tj6A1 THR 20 HA 0.06 0.22 0.69 -0.75 4.39 4.61 1tj6A1 THR 20 HB 0.01 0.03 -0.14 -0.04 4.32 4.17 1tj6A1 THR 20 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 1tj6A1 ARG 21 H -0.42 0.24 0.13 -0.55 8.46 7.87 1tj6A1 ARG 21 HA -0.88 0.13 0.65 -0.75 4.34 3.49 1tj6A1 ARG 21 HB2 -2.10 -0.04 -0.12 -0.04 1.90 -0.41 1tj6A1 ARG 21 HB3 -0.76 -0.01 -0.03 -0.04 1.80 0.96 1tj6A1 ARG 21 HG2 -0.69 0.07 -0.34 -0.04 1.67 0.67 1tj6A1 ARG 21 HG3 -1.70 0.04 -0.30 -0.04 1.67 -0.33 1tj6A1 ARG 21 HD2 -0.90 -0.06 -0.13 -0.04 3.22 2.09 1tj6A1 ARG 21 HD3 -0.49 -0.02 -0.12 -0.04 3.22 2.55 1tj6A1 ASP 22 H -0.37 0.81 0.24 -0.55 8.40 8.54 1tj6A1 ASP 22 HA -0.18 0.06 0.66 -0.75 4.63 4.41 1tj6A1 ASP 22 HB2 -0.14 0.06 0.04 -0.04 2.71 2.63 1tj6A1 ASP 22 HB3 -0.16 -0.03 0.17 -0.04 2.70 2.63 1tj6A1 ASP 23 H -0.15 0.16 0.17 -0.55 8.40 8.04 1tj6A1 ASP 23 HA -0.19 0.15 0.13 -0.75 4.63 3.96 1tj6A1 ASP 23 HB2 -0.14 0.06 0.10 -0.04 2.71 2.68 1tj6A1 ASP 23 HB3 -0.11 -0.05 0.12 -0.04 2.70 2.62 1tj6A1 SER 24 H -0.10 -0.01 -0.12 -0.55 8.46 7.69 1tj6A1 SER 24 HA -0.07 0.16 0.47 -0.75 4.49 4.30 1tj6A1 SER 24 HB2 -0.05 0.06 0.01 -0.04 3.95 3.94 1tj6A1 SER 24 HB3 -0.06 0.00 0.08 -0.04 3.93 3.91 1tj6A1 SER 25 H -0.09 -0.02 -0.11 -0.55 8.46 7.69 1tj6A1 SER 25 HA -0.05 0.20 0.56 -0.75 4.49 4.44 1tj6A1 SER 25 HB2 -0.05 0.06 0.07 -0.04 3.95 3.99 1tj6A1 SER 25 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.87 1tj6A1 GLY 26 H -0.15 0.36 -0.15 -0.55 8.43 7.94 1tj6A1 GLY 26 HA2 -0.23 0.07 0.26 -0.51 4.01 3.60 1tj6A1 GLY 26 HA3 -0.11 0.12 0.58 -0.51 4.01 4.09 1tj6A1 GLY 27 H -0.11 -0.08 -0.39 -0.55 8.43 7.30 1tj6A1 GLY 27 HA2 0.01 0.11 0.52 -0.51 4.01 4.13 1tj6A1 GLY 27 HA3 -0.04 0.02 0.25 -0.51 4.01 3.72 1tj6A1 TRP 28 H 0.21 0.13 0.14 -0.55 7.97 7.91 1tj6A1 TRP 28 HA -0.10 0.15 0.90 -0.75 4.62 4.82 1tj6A1 TRP 28 HB2 -0.28 -0.03 0.01 -0.04 3.23 2.89 1tj6A1 TRP 28 HB3 -0.14 0.03 -0.06 -0.04 3.23 3.01 1tj6A1 TRP 28 HD1 -0.04 -0.03 -0.03 -0.04 7.22 7.08 1tj6A1 TRP 28 HE1 -0.10 0.04 -0.11 -0.04 10.20 9.99 1tj6A1 TRP 28 HE3 -0.05 -0.01 -0.47 -0.04 7.59 7.01 1tj6A1 TRP 28 HZ2 -0.72 0.03 -0.14 -0.04 7.44 6.57 1tj6A1 TRP 28 HZ3 -0.18 -0.01 -0.61 -0.04 7.13 6.30 1tj6A1 TRP 28 HH2 -0.22 0.05 -0.17 -0.04 7.19 6.81 1tj6A1 LEU 29 H 0.10 0.78 0.36 -0.55 8.37 9.07 1tj6A1 LEU 29 HA 0.01 0.14 0.77 -0.75 4.35 4.51 1tj6A1 LEU 29 HB2 -0.02 0.00 -0.09 -0.04 1.64 1.48 1tj6A1 LEU 29 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.60 1tj6A1 LEU 29 HG -0.06 -0.04 -0.41 -0.04 1.64 1.09 1tj6A1 LEU 29 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1tj6A1 LEU 29 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.80 1tj6A1 GLN 30 H -0.01 0.16 0.08 -0.55 8.47 8.15 1tj6A1 GLN 30 HA 0.00 0.21 0.71 -0.75 4.36 4.52 1tj6A1 GLN 30 HB2 -0.01 -0.04 -0.05 -0.04 2.15 2.00 1tj6A1 GLN 30 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.99 1tj6A1 GLN 30 HG2 -0.04 0.03 -0.12 -0.04 2.40 2.23 1tj6A1 GLN 30 HG3 -0.03 -0.02 -0.03 -0.04 2.39 2.28 1tj6A1 GLN 30 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.86 1tj6A1 GLN 30 HE22 -0.06 0.01 -0.07 -0.04 7.69 7.53 1tj6A1 LEU 31 H 0.02 0.65 0.31 -0.55 8.37 8.79 1tj6A1 LEU 31 HA 0.00 -0.03 0.30 -0.75 4.35 3.86 1tj6A1 LEU 31 HB2 0.03 -0.00 -0.16 -0.04 1.64 1.46 1tj6A1 LEU 31 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1tj6A1 LEU 31 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 1tj6A1 LEU 31 HD13 -0.00 -0.04 0.02 -0.04 0.93 0.87 1tj6A1 LEU 31 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1tj6A1 GLY 32 H -0.01 0.11 0.19 -0.55 8.43 8.17 1tj6A1 GLY 32 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 1tj6A1 GLY 32 HA3 -0.00 0.09 0.38 -0.51 4.01 3.96 1tj6A1 GLY 33 H -0.01 0.36 -0.20 -0.55 8.43 8.03 1tj6A1 GLY 33 HA2 -0.01 -0.05 0.27 -0.51 4.01 3.71 1tj6A1 GLY 33 HA3 -0.01 0.08 0.49 -0.51 4.01 4.06 1tj6A1 GLY 34 H -0.01 0.39 -0.59 -0.55 8.43 7.68 1tj6A1 GLY 34 HA2 -0.01 0.03 0.25 -0.51 4.01 3.76 1tj6A1 GLY 34 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.78 1tj6A1 GLY 35 H -0.01 0.04 0.11 -0.55 8.43 8.02 1tj6A1 GLY 35 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.88 1tj6A1 GLY 35 HA3 -0.00 0.17 0.73 -0.51 4.01 4.39 1tj6A1 LEU 36 H -0.00 0.09 0.13 -0.55 8.37 8.04 1tj6A1 LEU 36 HA -0.01 0.17 0.51 -0.75 4.35 4.27 1tj6A1 LEU 36 HB2 0.01 -0.04 0.10 -0.04 1.64 1.66 1tj6A1 LEU 36 HB3 0.01 0.05 -0.06 -0.04 1.64 1.60 1tj6A1 LEU 36 HG -0.00 -0.06 -0.01 -0.04 1.64 1.53 1tj6A1 LEU 36 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 1tj6A1 LEU 36 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.59 1tj6A1 SER 37 H -0.01 0.78 0.42 -0.55 8.46 9.10 1tj6A1 SER 37 HA 0.01 0.11 0.99 -0.75 4.49 4.85 1tj6A1 SER 37 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.87 1tj6A1 SER 37 HB3 0.01 -0.03 -0.40 -0.04 3.93 3.47 1tj6A1 SER 38 H 0.04 0.59 0.28 -0.55 8.46 8.83 1tj6A1 SER 38 HA 0.07 0.16 0.86 -0.75 4.49 4.83 1tj6A1 SER 38 HB2 0.06 -0.01 0.11 -0.04 3.95 4.06 1tj6A1 SER 38 HB3 0.09 -0.03 0.18 -0.04 3.93 4.13 1tj6A1 VAL 39 H 0.10 0.76 0.38 -0.55 8.24 8.93 1tj6A1 VAL 39 HA 0.16 0.38 1.08 -0.75 4.13 4.99 1tj6A1 VAL 39 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 1tj6A1 VAL 39 HG13 0.14 0.00 -0.25 -0.04 0.97 0.82 1tj6A1 VAL 39 HG23 -0.01 0.00 -0.26 -0.04 0.95 0.64 1tj6A1 THR 40 H 0.26 0.64 0.40 -0.55 8.28 9.03 1tj6A1 THR 40 HA 0.25 0.30 1.10 -0.75 4.39 5.28 1tj6A1 THR 40 HB 0.13 0.00 -0.02 -0.04 4.32 4.38 1tj6A1 THR 40 HG23 0.12 0.01 -0.05 -0.04 1.22 1.26 1tj6A1 VAL 41 H 0.04 0.52 0.33 -0.55 8.24 8.59 1tj6A1 VAL 41 HA 0.10 0.32 1.02 -0.75 4.13 4.81 1tj6A1 VAL 41 HB -0.39 -0.02 -0.00 -0.04 2.12 1.66 1tj6A1 VAL 41 HG13 -0.41 -0.05 -0.04 -0.04 0.97 0.43 1tj6A1 VAL 41 HG23 -0.09 0.01 -0.22 -0.04 0.95 0.61 1tj6A1 SER 42 H 0.17 0.69 0.34 -0.55 8.46 9.12 1tj6A1 SER 42 HA 0.00 0.13 1.09 -0.75 4.49 4.96 1tj6A1 SER 42 HB2 0.03 0.00 -0.08 -0.04 3.95 3.86 1tj6A1 SER 42 HB3 -0.03 0.00 0.04 -0.04 3.93 3.89 1tj6A1 LYS 43 H -0.08 0.40 0.23 -0.55 8.42 8.42 1tj6A1 LYS 43 HA 0.17 0.05 0.74 -0.75 4.32 4.52 1tj6A1 LYS 43 HB2 -0.02 0.01 0.09 -0.04 1.87 1.90 1tj6A1 LYS 43 HB3 0.04 0.05 0.14 -0.04 1.79 1.98 1tj6A1 THR 44 H 0.08 0.23 0.17 -0.55 8.28 8.21 1tj6A1 THR 44 HA 0.03 0.02 0.36 -0.75 4.39 4.04 1tj6A1 THR 44 HB 0.04 0.06 -0.18 -0.04 4.32 4.20 1tj6A1 THR 44 HG23 0.03 0.02 -0.12 -0.04 1.22 1.12 1tj6A1 LEU 45 H 0.01 0.09 0.08 -0.55 8.37 8.00 1tj6A1 GLN 46 H 0.01 0.01 -0.27 -0.55 8.47 7.67 1tj6A1 PRO 47 HA 0.02 -0.03 0.43 -0.51 4.44 4.35 1tj6A1 PRO 47 HB2 0.01 0.25 -0.11 -0.04 2.28 2.39 1tj6A1 PRO 47 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 1tj6A1 PRO 47 HG2 0.00 0.16 -0.03 -0.04 2.03 2.12 1tj6A1 PRO 47 HG3 0.00 0.07 -0.01 -0.04 2.03 2.05 1tj6A1 PRO 47 HD2 0.00 0.13 0.01 -0.04 3.68 3.78 1tj6A1 PRO 47 HD3 0.01 0.19 -0.40 -0.04 3.65 3.41 1tj6A1 GLY 48 H 0.01 0.05 -0.32 -0.55 8.43 7.61 1tj6A1 GLY 48 HA2 0.01 0.02 0.26 -0.51 4.01 3.78 1tj6A1 GLY 48 HA3 0.01 -0.01 0.49 -0.51 4.01 3.99 1tj6A1 ASP 49 H 0.01 0.06 0.17 -0.55 8.40 8.09 1tj6A1 ASP 49 HA 0.00 0.26 0.80 -0.75 4.63 4.93 1tj6A1 ASP 49 HB2 0.00 0.02 0.15 -0.04 2.71 2.85 1tj6A1 ASP 49 HB3 0.00 -0.03 0.02 -0.04 2.70 2.65 1tj6A1 SER 50 H 0.01 0.24 -0.10 -0.55 8.46 8.07 1tj6A1 SER 50 HA 0.01 0.13 0.66 -0.75 4.49 4.53 1tj6A1 SER 50 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 1tj6A1 SER 50 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 1tj6A1 GLY 51 H 0.01 0.14 0.14 -0.55 8.43 8.18 1tj6A1 GLY 51 HA2 0.01 0.07 0.41 -0.51 4.01 3.99 1tj6A1 GLY 51 HA3 0.01 0.03 0.37 -0.51 4.01 3.90 1tj6A1 GLY 52 H 0.01 0.04 -0.14 -0.55 8.43 7.80 1tj6A1 GLY 52 HA2 0.03 -0.00 0.28 -0.51 4.01 3.80 1tj6A1 GLY 52 HA3 0.04 0.18 0.61 -0.51 4.01 4.33 1tj6A1 THR 53 H 0.03 0.14 0.13 -0.55 8.28 8.02 1tj6A1 THR 53 HA 0.03 0.30 0.74 -0.75 4.39 4.71 1tj6A1 THR 53 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 1tj6A1 THR 53 HG23 0.01 0.02 -0.26 -0.04 1.22 0.95 1tj6A1 GLU 54 H 0.05 0.09 0.02 -0.55 8.60 8.21 1tj6A1 GLU 54 HA 0.05 0.29 1.01 -0.75 4.29 4.89 1tj6A1 GLU 54 HB2 0.02 0.00 0.02 -0.04 2.09 2.09 1tj6A1 GLU 54 HB3 -0.03 0.00 0.08 -0.04 1.99 2.00 1tj6A1 GLU 54 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.21 1tj6A1 GLU 54 HG3 0.01 -0.08 -0.45 -0.04 2.34 1.78 1tj6A1 PHE 55 H -0.16 0.66 0.33 -0.55 8.34 8.62 1tj6A1 PHE 55 HA 0.01 0.06 0.61 -0.75 4.62 4.54 1tj6A1 PHE 55 HB2 0.01 0.17 0.14 -0.04 3.15 3.43 1tj6A1 PHE 55 HB3 -0.02 0.08 -0.09 -0.04 3.06 2.99 1tj6A1 PHE 55 HD2 -0.09 0.03 -0.27 -0.04 7.28 6.91 1tj6A1 PHE 55 HE2 -0.21 0.03 -0.25 -0.04 7.38 6.92 1tj6A1 PHE 55 HZ -0.23 -0.01 -0.14 -0.04 7.32 6.91 1tj6A1 LEU 56 H 0.23 0.76 0.26 -0.55 8.37 9.08 1tj6A1 LEU 56 HA -0.09 0.30 1.10 -0.75 4.35 4.90 1tj6A1 LEU 56 HB2 0.03 -0.10 -0.22 -0.04 1.64 1.31 1tj6A1 LEU 56 HB3 0.07 0.09 -0.06 -0.04 1.64 1.70 1tj6A1 LEU 56 HG 0.12 -0.04 -0.47 -0.04 1.64 1.21 1tj6A1 LEU 56 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 1tj6A1 LEU 56 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 1tj6A1 VAL 57 H -0.06 0.61 0.32 -0.55 8.24 8.56 1tj6A1 VAL 57 HA 0.16 0.40 0.98 -0.75 4.13 4.91 1tj6A1 VAL 57 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 1tj6A1 VAL 57 HG13 0.31 -0.01 -0.25 -0.04 0.97 0.98 1tj6A1 VAL 57 HG23 -0.11 -0.00 -0.11 -0.04 0.95 0.68 1tj6A1 HIS 58 H 0.25 0.59 0.24 -0.55 8.41 8.95 1tj6A1 HIS 58 HA 0.08 0.26 0.87 -0.75 4.63 5.08 1tj6A1 HIS 58 HB2 0.05 -0.02 -0.21 -0.04 3.26 3.05 1tj6A1 HIS 58 HB3 0.08 -0.02 0.08 -0.04 3.20 3.28 1tj6A1 HIS 58 HD2 0.03 -0.02 -0.01 -0.04 6.97 6.93 1tj6A1 HIS 58 HE1 0.04 -0.02 -0.12 -0.04 7.75 7.60 1tj6A1 GLY 59 H -0.23 0.74 0.35 -0.55 8.43 8.74 1tj6A1 GLY 59 HA2 0.05 0.38 0.95 -0.51 4.01 4.88 1tj6A1 GLY 59 HA3 0.00 -0.06 0.28 -0.51 4.01 3.72 1tj6A1 GLU 60 H 0.04 0.65 0.20 -0.55 8.60 8.94 1tj6A1 GLU 60 HA -0.04 0.17 0.87 -0.75 4.29 4.54 1tj6A1 GLU 60 HB2 0.11 0.00 -0.11 -0.04 2.09 2.06 1tj6A1 GLU 60 HB3 0.10 -0.00 0.10 -0.04 1.99 2.14 1tj6A1 GLU 60 HG2 0.04 0.07 -0.43 -0.04 2.34 1.98 1tj6A1 GLU 60 HG3 0.04 -0.04 -0.49 -0.04 2.34 1.81 1tj6A1 ARG 61 H -0.00 0.73 0.25 -0.55 8.46 8.89 1tj6A1 ARG 61 HA 0.01 0.09 0.64 -0.75 4.34 4.32 1tj6A1 ARG 61 HB2 0.00 0.05 0.06 -0.04 1.90 1.97 1tj6A1 ARG 61 HB3 0.01 -0.07 0.10 -0.04 1.80 1.79 1tj6A1 ARG 61 HG2 0.01 -0.28 -0.13 -0.04 1.67 1.22 1tj6A1 ARG 61 HG3 0.00 0.15 -0.19 -0.04 1.67 1.59 1tj6A1 ARG 61 HD2 0.00 0.10 0.01 -0.04 3.22 3.29 1tj6A1 ARG 61 HD3 -0.00 0.06 -0.10 -0.04 3.22 3.15 1tj6A1 LEU 62 H 0.01 0.63 0.39 -0.55 8.37 8.86 1tj6A1 LEU 62 HA 0.02 0.10 0.27 -0.75 4.35 3.99 1tj6A1 LEU 62 HB2 0.01 0.00 0.18 -0.04 1.64 1.79 1tj6A1 LEU 62 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1tj6A1 LEU 62 HG 0.03 -0.03 0.07 -0.04 1.64 1.67 1tj6A1 LEU 62 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 1tj6A1 LEU 62 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1tj6A1 ARG 63 H 0.01 0.11 0.03 -0.55 8.46 8.06 1tj6A1 ARG 63 HA 0.01 0.09 0.28 -0.75 4.34 3.97 1tj6A1 ARG 63 HB2 0.01 -0.04 0.14 -0.04 1.90 1.96 1tj6A1 ARG 63 HB3 0.01 0.02 0.08 -0.04 1.80 1.86 1tj6A1 ARG 63 HG2 0.01 0.04 -0.11 -0.04 1.67 1.57 1tj6A1 ARG 63 HG3 0.01 0.01 0.08 -0.04 1.67 1.72 1tj6A1 ARG 63 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1tj6A1 ARG 63 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1tj6A1 ASP 64 H 0.01 0.01 -0.30 -0.55 8.40 7.58 1tj6A1 ASP 64 HA 0.01 0.29 0.96 -0.75 4.63 5.14 1tj6A1 ASP 64 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 1tj6A1 ASP 64 HB3 0.01 0.01 -0.08 -0.04 2.70 2.60 1tj6A1 LYS 65 H 0.02 0.23 -0.30 -0.55 8.42 7.82 1tj6A1 LYS 65 HA 0.03 0.06 0.25 -0.75 4.32 3.90 1tj6A1 LYS 65 HB2 0.02 0.05 -0.25 -0.04 1.87 1.65 1tj6A1 LYS 65 HB3 0.03 -0.05 0.12 -0.04 1.79 1.85 1tj6A1 THR 66 H 0.01 0.17 -0.15 -0.55 8.28 7.77 1tj6A1 THR 66 HA 0.02 0.19 0.92 -0.75 4.39 4.76 1tj6A1 THR 66 HB 0.01 -0.13 -0.01 -0.04 4.32 4.15 1tj6A1 THR 66 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 1tj6A1 VAL 67 H 0.01 0.22 0.16 -0.55 8.24 8.08 1tj6A1 VAL 67 HA -0.09 0.12 0.83 -0.75 4.13 4.23 1tj6A1 VAL 67 HB 0.01 0.00 0.16 -0.04 2.12 2.25 1tj6A1 VAL 67 HG13 -0.20 -0.00 -0.13 -0.04 0.97 0.60 1tj6A1 VAL 67 HG23 0.08 0.01 -0.00 -0.04 0.95 0.99 1tj6A1 ILE 68 H -0.06 0.44 0.42 -0.55 8.25 8.51 1tj6A1 ILE 68 HA 0.01 0.22 0.91 -0.75 4.18 4.56 1tj6A1 ILE 68 HB 0.02 -0.04 0.08 -0.04 1.89 1.92 1tj6A1 ILE 68 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.45 1tj6A1 ILE 68 HG13 0.01 -0.01 -0.18 -0.04 1.21 0.98 1tj6A1 ILE 68 HG23 0.00 0.04 -0.23 -0.04 0.93 0.69 1tj6A1 ILE 68 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 1tj6A1 LEU 69 H -0.08 0.35 0.20 -0.55 8.37 8.29 1tj6A1 LEU 69 HA 0.07 0.16 0.76 -0.75 4.35 4.59 1tj6A1 LEU 69 HB2 0.07 0.04 -0.14 -0.04 1.64 1.57 1tj6A1 LEU 69 HB3 0.03 -0.13 0.13 -0.04 1.64 1.63 1tj6A1 LEU 69 HG 0.14 0.06 -0.31 -0.04 1.64 1.49 1tj6A1 LEU 69 HD13 0.14 0.01 -0.02 -0.04 0.93 1.02 1tj6A1 LEU 69 HD23 0.29 -0.01 -0.20 -0.04 0.89 0.93 1tj6A1 GLU 70 H 0.00 0.27 0.00 -0.55 8.60 8.33 1tj6A1 GLU 70 HA 0.04 0.20 0.66 -0.75 4.29 4.43 1tj6A1 GLU 70 HB2 0.01 -0.02 -0.21 -0.04 2.09 1.82 1tj6A1 GLU 70 HB3 0.03 -0.00 0.13 -0.04 1.99 2.11 1tj6A1 GLU 70 HG2 0.07 -0.02 -0.08 -0.04 2.34 2.27 1tj6A1 GLU 70 HG3 0.17 0.02 0.04 -0.04 2.34 2.53 1tj6A1 CYS 71 H 0.01 0.70 0.25 -0.55 8.50 8.90 1tj6A1 CYS 71 HA -0.10 0.16 0.96 -0.75 4.58 4.85 1tj6A1 CYS 71 HB2 -0.03 -0.06 0.09 -0.04 2.97 2.93 1tj6A1 CYS 71 HB3 -0.06 0.06 -0.15 -0.04 2.97 2.78 1tj6A1 VAL 72 H -0.05 0.19 0.13 -0.55 8.24 7.96 1tj6A1 VAL 72 HA -0.14 0.26 0.89 -0.75 4.13 4.39 1tj6A1 VAL 72 HB -0.03 -0.03 0.19 -0.04 2.12 2.20 1tj6A1 VAL 72 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.80 1tj6A1 VAL 72 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 1tj6A1 LEU 73 H -0.48 0.70 0.36 -0.55 8.37 8.40 1tj6A1 LEU 73 HA -0.23 0.15 0.89 -0.75 4.35 4.42 1tj6A1 LEU 73 HB2 -1.73 0.01 -0.10 -0.04 1.64 -0.22 1tj6A1 LEU 73 HB3 -0.52 0.01 0.04 -0.04 1.64 1.12 1tj6A1 LEU 73 HG -0.37 -0.05 -0.60 -0.04 1.64 0.58 1tj6A1 LEU 73 HD13 -0.57 -0.00 -0.16 -0.04 0.93 0.16 1tj6A1 LEU 73 HD23 -0.04 0.05 -0.16 -0.04 0.89 0.70 1tj6A1 ARG 74 H -0.11 0.15 0.19 -0.55 8.46 8.14 1tj6A1 ARG 74 HA 0.06 0.33 0.90 -0.75 4.34 4.86 1tj6A1 ARG 74 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 1tj6A1 ARG 74 HB3 0.02 -0.07 0.20 -0.04 1.80 1.91 1tj6A1 ARG 74 HG2 -0.00 0.24 0.01 -0.04 1.67 1.88 1tj6A1 ARG 74 HG3 -0.05 -0.07 -0.44 -0.04 1.67 1.07 1tj6A1 ARG 74 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1tj6A1 ARG 74 HD3 0.01 0.02 0.01 -0.04 3.22 3.21 1tj6A1 ARG 75 H 0.05 0.24 0.20 -0.55 8.46 8.40 1tj6A1 ARG 75 HA 0.06 0.14 0.33 -0.75 4.34 4.12 1tj6A1 ARG 75 HB2 0.01 0.07 0.11 -0.04 1.90 2.05 1tj6A1 ARG 75 HB3 0.03 0.10 0.14 -0.04 1.80 2.02 1tj6A1 ARG 75 HG2 0.03 -0.12 0.11 -0.04 1.67 1.64 1tj6A1 ARG 75 HG3 0.02 0.02 -0.19 -0.04 1.67 1.48 1tj6A1 ARG 75 HD2 0.01 0.05 -0.01 -0.04 3.22 3.22 1tj6A1 ARG 75 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 1tj6A1 ASP 76 H 0.04 -0.03 -0.34 -0.55 8.40 7.52 1tj6A1 ASP 76 HA 0.03 0.16 0.51 -0.75 4.63 4.58 1tj6A1 ASP 76 HB2 0.04 0.02 0.11 -0.04 2.71 2.84 1tj6A1 ASP 76 HB3 0.03 -0.02 0.05 -0.04 2.70 2.73 1tj6A1 LEU 77 H 0.07 0.39 -0.39 -0.55 8.37 7.89 1tj6A1 LEU 77 HA 0.09 -0.05 0.29 -0.75 4.35 3.92 1tj6A1 LEU 77 HB2 0.06 -0.04 0.09 -0.04 1.64 1.71 1tj6A1 LEU 77 HB3 0.10 0.06 0.01 -0.04 1.64 1.77 1tj6A1 LEU 77 HG 0.13 -0.01 -0.59 -0.04 1.64 1.14 1tj6A1 LEU 77 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.90 1tj6A1 LEU 77 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 1tj6A1 VAL 78 H 0.14 0.13 0.22 -0.55 8.24 8.18 1tj6A1 VAL 78 HA 0.08 0.17 0.85 -0.75 4.13 4.47 1tj6A1 VAL 78 HB 0.12 -0.06 0.21 -0.04 2.12 2.34 1tj6A1 VAL 78 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 1tj6A1 VAL 78 HG23 0.06 0.05 -0.01 -0.04 0.95 1.01 1tj6A1 TYR 79 H 0.13 0.25 0.01 -0.55 8.29 8.14 1tj6A1 TYR 79 HA 0.11 0.14 0.74 -0.75 4.56 4.79 1tj6A1 TYR 79 HB2 -0.03 0.00 -0.15 -0.04 3.06 2.84 1tj6A1 TYR 79 HB3 -0.06 0.02 0.09 -0.04 2.98 2.99 1tj6A1 TYR 79 HD2 -0.12 0.00 -0.13 -0.04 7.15 6.86 1tj6A1 TYR 79 HE2 -0.02 -0.03 -0.17 -0.04 6.85 6.59 1tj6A1 ASN 80 H -0.28 0.70 0.34 -0.55 8.53 8.74 1tj6A1 ASN 80 HA -0.23 0.07 0.54 -0.75 4.76 4.38 1tj6A1 ASN 80 HB2 -1.23 -0.01 0.15 -0.04 2.88 1.76 1tj6A1 ASN 80 HB3 -0.48 -0.01 -0.07 -0.04 2.79 2.20 1tj6A1 ASN 80 HD21 0.11 -0.03 -0.05 -0.04 7.03 7.02 1tj6A1 ASN 80 HD22 -0.11 0.10 -0.11 -0.04 7.74 7.59 1tj6A1 LYS 81 H -0.23 0.24 0.18 -0.55 8.42 8.05 1tj6A1 LYS 81 HA -0.30 0.10 0.94 -0.75 4.32 4.31 1tj6A1 LYS 81 HB2 -0.16 0.01 0.16 -0.04 1.87 1.83 1tj6A1 LYS 81 HB3 -0.16 0.03 -0.01 -0.04 1.79 1.60 1tj6A1 LYS 81 HG2 -1.22 -0.02 -0.17 -0.04 1.46 0.01 1tj6A1 LYS 81 HG3 -0.33 0.10 -0.19 -0.04 1.46 1.01 1tj6A1 LYS 81 HD2 -0.16 -0.01 -0.06 -0.04 1.69 1.41 1tj6A1 LYS 81 HD3 -0.17 -0.02 -0.07 -0.04 1.68 1.38 1tj6A1 LYS 81 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 1tj6A1 LYS 81 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 1tj6A1 VAL 82 H -0.11 0.51 0.36 -0.55 8.24 8.45 1tj6A1 VAL 82 HA 0.00 0.16 0.74 -0.75 4.13 4.28 1tj6A1 VAL 82 HB 0.04 0.00 0.09 -0.04 2.12 2.21 1tj6A1 VAL 82 HG13 0.20 -0.01 -0.12 -0.04 0.97 0.99 1tj6A1 VAL 82 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.72 1tj6A1 THR 83 H 0.14 0.30 0.32 -0.55 8.28 8.49 1tj6A1 THR 83 HA 0.09 0.29 0.71 -0.75 4.39 4.72 1tj6A1 THR 83 HB 0.09 0.07 0.19 -0.04 4.32 4.63 1tj6A1 THR 83 HG23 0.16 0.04 -0.13 -0.04 1.22 1.25 1tj6A1 PRO 84 HA 0.09 0.14 0.43 -0.51 4.44 4.59 1tj6A1 PRO 84 HB2 0.04 0.00 -0.02 -0.04 2.28 2.27 1tj6A1 PRO 84 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 1tj6A1 PRO 84 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 1tj6A1 PRO 84 HG3 0.04 0.09 0.05 -0.04 2.03 2.18 1tj6A1 PRO 84 HD2 0.06 0.09 0.19 -0.04 3.68 3.98 1tj6A1 PRO 84 HD3 0.06 0.20 0.20 -0.04 3.65 4.07 1tj6A1 THR 85 H 0.11 0.05 -0.42 -0.55 8.28 7.46 1tj6A1 THR 85 HA 0.12 0.18 0.73 -0.75 4.39 4.66 1tj6A1 THR 85 HB 0.13 0.08 0.16 -0.04 4.32 4.65 1tj6A1 THR 85 HG23 0.06 -0.00 -0.47 -0.04 1.22 0.77 1tj6A1 PHE 86 H 0.16 0.37 -0.12 -0.55 8.34 8.21 1tj6A1 PHE 86 HA -0.07 0.42 1.11 -0.75 4.62 5.33 1tj6A1 PHE 86 HB2 -0.07 0.05 -0.11 -0.04 3.15 2.98 1tj6A1 PHE 86 HB3 -0.02 -0.14 0.09 -0.04 3.06 2.95 1tj6A1 PHE 86 HD2 -0.16 0.08 -0.04 -0.04 7.28 7.12 1tj6A1 PHE 86 HE2 -0.60 -0.02 -0.14 -0.04 7.38 6.59 1tj6A1 PHE 86 HZ -2.71 0.01 -0.17 -0.04 7.32 4.41 1tj6A1 HIS 87 H -0.08 0.51 0.34 -0.55 8.41 8.64 1tj6A1 HIS 87 HA -0.52 0.22 1.10 -0.75 4.63 4.68 1tj6A1 HIS 87 HB2 0.22 -0.09 -0.01 -0.04 3.26 3.34 1tj6A1 HIS 87 HB3 -0.58 0.10 0.00 -0.04 3.20 2.68 1tj6A1 HIS 87 HD2 -0.06 0.16 -0.24 -0.04 6.97 6.79 1tj6A1 HIS 87 HE1 -0.01 0.15 -0.12 -0.04 7.75 7.73 1tj6A1 HIS 88 H -0.57 0.67 0.41 -0.55 8.41 8.36 1tj6A1 HIS 88 HA -0.29 0.08 0.92 -0.75 4.63 4.59 1tj6A1 HIS 88 HB2 -0.50 0.17 0.15 -0.04 3.26 3.05 1tj6A1 HIS 88 HB3 -1.18 -0.06 -0.21 -0.04 3.20 1.71 1tj6A1 HIS 88 HD2 -1.00 -0.05 -0.21 -0.04 6.97 5.66 1tj6A1 HIS 88 HE1 0.11 0.01 -0.12 -0.04 7.75 7.71 1tj6A1 TRP 89 H -0.17 0.73 0.45 -0.55 7.97 8.44 1tj6A1 TRP 89 HA 0.15 0.16 0.79 -0.75 4.62 4.96 1tj6A1 TRP 89 HB2 0.19 0.03 0.23 -0.04 3.23 3.64 1tj6A1 TRP 89 HB3 0.18 0.01 -0.06 -0.04 3.23 3.32 1tj6A1 TRP 89 HD1 0.20 0.14 -0.26 -0.04 7.22 7.26 1tj6A1 TRP 89 HE1 -0.24 -0.02 -0.20 -0.04 10.20 9.69 1tj6A1 TRP 89 HE3 0.12 -0.05 -0.39 -0.04 7.59 7.22 1tj6A1 TRP 89 HZ2 0.03 -0.01 -0.19 -0.04 7.44 7.22 1tj6A1 TRP 89 HZ3 0.24 -0.02 -0.29 -0.04 7.13 7.02 1tj6A1 TRP 89 HH2 0.13 -0.01 -0.27 -0.04 7.19 7.00 1tj6A1 ARG 90 H 0.48 0.25 0.28 -0.55 8.46 8.91 1tj6A1 ARG 90 HA 0.25 0.23 1.00 -0.75 4.34 5.07 1tj6A1 ARG 90 HB2 0.12 0.21 -0.05 -0.04 1.90 2.15 1tj6A1 ARG 90 HB3 0.18 -0.07 -0.13 -0.04 1.80 1.74 1tj6A1 ARG 90 HG2 0.21 -0.10 0.06 -0.04 1.67 1.81 1tj6A1 ARG 90 HG3 0.16 -0.09 -0.25 -0.04 1.67 1.46 1tj6A1 ARG 90 HD2 0.09 0.18 -0.02 -0.04 3.22 3.43 1tj6A1 ARG 90 HD3 0.13 -0.04 -0.04 -0.04 3.22 3.23 1tj6A1 ILE 91 H 0.33 0.60 0.14 -0.55 8.25 8.78 1tj6A1 ILE 91 HA 0.21 0.09 0.48 -0.75 4.18 4.21 1tj6A1 ILE 91 HB 0.40 -0.04 0.18 -0.04 1.89 2.40 1tj6A1 ILE 91 HG12 0.18 0.07 0.12 -0.04 1.49 1.81 1tj6A1 ILE 91 HG13 0.41 -0.04 -0.31 -0.04 1.21 1.23 1tj6A1 ILE 91 HG23 0.13 -0.01 -0.02 -0.04 0.93 0.98 1tj6A1 ILE 91 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 1tj6A1 GLY 92 H 0.11 0.14 0.04 -0.55 8.43 8.18 1tj6A1 GLY 92 HA2 0.06 0.06 0.34 -0.51 4.01 3.96 1tj6A1 GLY 92 HA3 0.06 0.01 0.60 -0.51 4.01 4.17 1tj6A1 ASP 93 H 0.02 0.11 0.23 -0.55 8.40 8.21 1tj6A1 ASP 93 HA -0.01 0.17 0.65 -0.75 4.63 4.69 1tj6A1 ASP 93 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 1tj6A1 ASP 93 HB3 -0.04 0.01 0.15 -0.04 2.70 2.79 1tj6A1 LYS 94 H 0.02 0.47 -0.09 -0.55 8.42 8.26 1tj6A1 LYS 94 HA -0.21 0.08 0.67 -0.75 4.32 4.11 1tj6A1 LYS 94 HB2 0.09 0.06 0.21 -0.04 1.87 2.19 1tj6A1 LYS 94 HB3 -0.37 0.02 0.05 -0.04 1.79 1.44 1tj6A1 LYS 94 HG2 -0.07 0.01 0.04 -0.04 1.46 1.40 1tj6A1 LYS 94 HG3 0.01 -0.06 0.08 -0.04 1.46 1.45 1tj6A1 LYS 95 H -0.47 0.17 0.26 -0.55 8.42 7.83 1tj6A1 LYS 95 HA -0.15 0.28 1.05 -0.75 4.32 4.74 1tj6A1 LYS 95 HB2 -0.43 -0.13 0.09 -0.04 1.87 1.35 1tj6A1 LYS 95 HB3 -0.07 0.04 0.00 -0.04 1.79 1.73 1tj6A1 LYS 95 HG2 -0.21 0.10 -0.12 -0.04 1.46 1.18 1tj6A1 LYS 95 HG3 -0.27 -0.02 -0.07 -0.04 1.46 1.06 1tj6A1 LYS 95 HD2 0.04 -0.01 -0.14 -0.04 1.69 1.54 1tj6A1 LYS 95 HD3 -0.02 0.08 -0.45 -0.04 1.68 1.25 1tj6A1 LYS 95 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 1tj6A1 LYS 95 HE3 -0.07 0.11 -0.13 -0.04 2.99 2.86 1tj6A1 PHE 96 H -0.11 0.70 0.39 -0.55 8.34 8.77 1tj6A1 PHE 96 HA -0.12 0.26 0.97 -0.75 4.62 4.97 1tj6A1 PHE 96 HB2 -1.83 -0.05 -0.07 -0.04 3.15 1.15 1tj6A1 PHE 96 HB3 -0.57 0.01 0.03 -0.04 3.06 2.49 1tj6A1 PHE 96 HD2 -0.13 0.04 -0.15 -0.04 7.28 6.99 1tj6A1 PHE 96 HE2 0.07 -0.01 -0.09 -0.04 7.38 7.31 1tj6A1 PHE 96 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 1tj6A1 GLY 97 H -0.11 0.46 0.34 -0.55 8.43 8.57 1tj6A1 GLY 97 HA2 -0.57 0.11 0.63 -0.51 4.01 3.68 1tj6A1 GLY 97 HA3 -0.44 0.04 0.48 -0.51 4.01 3.59 1tj6A1 LEU 98 H -0.11 0.70 0.37 -0.55 8.37 8.78 1tj6A1 LEU 98 HA -0.19 0.28 0.92 -0.75 4.35 4.61 1tj6A1 LEU 98 HB2 -0.49 -0.04 -0.05 -0.04 1.64 1.02 1tj6A1 LEU 98 HB3 -0.94 -0.02 -0.19 -0.04 1.64 0.45 1tj6A1 LEU 98 HG 0.22 -0.06 -0.61 -0.04 1.64 1.14 1tj6A1 LEU 98 HD13 -0.21 -0.00 -0.23 -0.04 0.93 0.44 1tj6A1 LEU 98 HD23 -0.11 0.01 -0.19 -0.04 0.89 0.57 1tj6A1 THR 99 H -0.21 0.63 0.29 -0.55 8.28 8.45 1tj6A1 THR 99 HA -0.05 0.39 1.08 -0.75 4.39 5.06 1tj6A1 THR 99 HB -0.11 -0.09 0.20 -0.04 4.32 4.28 1tj6A1 THR 99 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.08 1tj6A1 PHE 100 H 0.10 0.61 0.22 -0.55 8.34 8.71 1tj6A1 PHE 100 HA -0.04 0.09 0.71 -0.75 4.62 4.63 1tj6A1 PHE 100 HB2 -0.07 0.06 0.07 -0.04 3.15 3.17 1tj6A1 PHE 100 HB3 -0.03 -0.15 0.09 -0.04 3.06 2.93 1tj6A1 PHE 100 HD2 -0.17 0.00 -0.27 -0.04 7.28 6.80 1tj6A1 PHE 100 HE2 -0.52 0.01 -0.18 -0.04 7.38 6.65 1tj6A1 PHE 100 HZ 0.01 0.03 -0.17 -0.04 7.32 7.15 1tj6A1 GLN 101 H 0.15 0.18 0.26 -0.55 8.47 8.52 1tj6A1 GLN 101 HA 0.04 0.14 0.50 -0.75 4.36 4.29 1tj6A1 GLN 101 HB2 0.07 -0.05 0.18 -0.04 2.15 2.31 1tj6A1 GLN 101 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1tj6A1 GLN 101 HG2 0.02 -0.01 0.05 -0.04 2.40 2.42 1tj6A1 GLN 101 HG3 0.04 0.15 0.18 -0.04 2.39 2.71 1tj6A1 GLN 101 HE21 0.04 -0.05 0.07 -0.04 6.97 6.98 1tj6A1 GLN 101 HE22 0.05 0.39 0.21 -0.04 7.69 8.30 1tj6A1 SER 102 H 0.12 0.10 -0.05 -0.55 8.46 8.08 1tj6A1 SER 102 HA 0.04 0.27 0.65 -0.75 4.49 4.70 1tj6A1 SER 102 HB2 0.02 0.05 0.13 -0.04 3.95 4.12 1tj6A1 SER 102 HB3 0.04 0.17 -0.21 -0.04 3.93 3.88 1tj6A1 PRO 103 HA -0.02 0.35 0.60 -0.51 4.44 4.87 1tj6A1 PRO 103 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 1tj6A1 PRO 103 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1tj6A1 PRO 103 HG2 0.02 0.08 0.08 -0.04 2.03 2.17 1tj6A1 PRO 103 HG3 0.03 0.04 -0.01 -0.04 2.03 2.04 1tj6A1 PRO 103 HD2 0.02 0.12 0.23 -0.04 3.68 4.00 1tj6A1 PRO 103 HD3 0.03 0.19 0.10 -0.04 3.65 3.93 1tj6A1 ALA 104 H 0.00 0.14 -0.15 -0.55 8.40 7.84 1tj6A1 ALA 104 HA -0.02 0.13 0.33 -0.75 4.34 4.03 1tj6A1 ALA 104 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 1tj6A1 ASP 105 H -0.00 0.08 -0.22 -0.55 8.40 7.70 1tj6A1 ASP 105 HA 0.02 0.11 0.44 -0.75 4.63 4.44 1tj6A1 ASP 105 HB2 0.08 -0.03 0.18 -0.04 2.71 2.90 1tj6A1 ASP 105 HB3 0.17 0.02 -0.03 -0.04 2.70 2.82 1tj6A1 ALA 106 H -0.26 0.42 -0.12 -0.55 8.40 7.89 1tj6A1 ALA 106 HA -1.85 -0.01 0.44 -0.75 4.34 2.16 1tj6A1 ALA 106 HB3 -0.52 0.03 0.10 -0.04 1.41 0.98 1tj6A1 ARG 107 H -0.10 0.51 -0.14 -0.55 8.46 8.17 1tj6A1 ARG 107 HA 0.01 0.05 0.47 -0.75 4.34 4.11 1tj6A1 ARG 107 HB2 -0.02 0.08 0.16 -0.04 1.90 2.07 1tj6A1 ARG 107 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 1tj6A1 ARG 107 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1tj6A1 ARG 107 HG3 -0.01 0.18 0.06 -0.04 1.67 1.85 1tj6A1 ARG 107 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.17 1tj6A1 ARG 107 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1tj6A1 ALA 108 H -0.04 0.46 -0.19 -0.55 8.40 8.08 1tj6A1 ALA 108 HA -0.01 0.04 0.39 -0.75 4.34 4.01 1tj6A1 ALA 108 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 1tj6A1 PHE 109 H 0.05 0.51 -0.22 -0.55 8.34 8.13 1tj6A1 PHE 109 HA 0.02 0.01 0.32 -0.75 4.62 4.21 1tj6A1 PHE 109 HB2 0.08 0.06 0.01 -0.04 3.15 3.27 1tj6A1 PHE 109 HB3 0.01 0.06 -0.01 -0.04 3.06 3.08 1tj6A1 PHE 109 HD2 0.28 0.01 -0.25 -0.04 7.28 7.27 1tj6A1 PHE 109 HE2 0.09 0.03 -0.37 -0.04 7.38 7.09 1tj6A1 PHE 109 HZ 0.09 0.03 -0.29 -0.04 7.32 7.11 1tj6A1 ASP 110 H 0.10 0.60 -0.16 -0.55 8.40 8.38 1tj6A1 ASP 110 HA -0.16 -0.02 0.40 -0.75 4.63 4.09 1tj6A1 ASP 110 HB2 0.22 0.01 0.07 -0.04 2.71 2.96 1tj6A1 ASP 110 HB3 0.04 0.10 0.14 -0.04 2.70 2.94 1tj6A1 ARG 111 H -0.07 0.56 -0.23 -0.55 8.46 8.18 1tj6A1 ARG 111 HA -0.12 -0.00 0.42 -0.75 4.34 3.88 1tj6A1 ARG 111 HB2 -0.07 0.15 0.17 -0.04 1.90 2.11 1tj6A1 ARG 111 HB3 -0.08 -0.03 0.01 -0.04 1.80 1.66 1tj6A1 ARG 111 HG2 -0.06 -0.06 0.02 -0.04 1.67 1.54 1tj6A1 ARG 111 HG3 -0.04 0.22 0.05 -0.04 1.67 1.86 1tj6A1 ARG 111 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 1tj6A1 ARG 111 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1tj6A1 GLY 112 H -0.18 0.50 -0.21 -0.55 8.43 7.99 1tj6A1 GLY 112 HA2 -0.17 0.07 0.36 -0.51 4.01 3.77 1tj6A1 GLY 112 HA3 -0.27 0.01 0.14 -0.51 4.01 3.38 1tj6A1 ILE 113 H -0.48 0.62 -0.11 -0.55 8.25 7.73 1tj6A1 ILE 113 HA -0.57 -0.01 0.43 -0.75 4.18 3.28 1tj6A1 ILE 113 HB -0.61 0.15 0.10 -0.04 1.89 1.50 1tj6A1 ILE 113 HG12 -0.75 0.15 -0.04 -0.04 1.49 0.80 1tj6A1 ILE 113 HG13 -1.22 -0.05 -0.12 -0.04 1.21 -0.22 1tj6A1 ILE 113 HG23 -0.47 -0.02 -0.19 -0.04 0.93 0.21 1tj6A1 ILE 113 HD13 -0.34 -0.02 -0.11 -0.04 0.88 0.37 1tj6A1 ARG 114 H -0.32 0.51 -0.22 -0.55 8.46 7.88 1tj6A1 ARG 114 HA -0.26 0.02 0.34 -0.75 4.34 3.69 1tj6A1 ARG 114 HB2 -0.18 0.11 0.17 -0.04 1.90 1.95 1tj6A1 ARG 114 HB3 -0.16 -0.04 -0.00 -0.04 1.80 1.56 1tj6A1 ARG 114 HG2 -0.13 -0.03 0.01 -0.04 1.67 1.48 1tj6A1 ARG 114 HG3 -0.19 0.05 0.04 -0.04 1.67 1.53 1tj6A1 ARG 115 H -0.33 0.59 -0.18 -0.55 8.46 7.99 1tj6A1 ARG 115 HA -0.27 0.00 0.40 -0.75 4.34 3.72 1tj6A1 ARG 115 HB2 -0.38 0.09 0.17 -0.04 1.90 1.74 1tj6A1 ARG 115 HB3 -0.31 -0.04 -0.01 -0.04 1.80 1.40 1tj6A1 ARG 115 HG2 -0.15 0.07 0.06 -0.04 1.67 1.61 1tj6A1 ARG 115 HG3 -0.08 -0.00 -0.02 -0.04 1.67 1.53 1tj6A1 ARG 115 HD2 -0.10 -0.02 0.00 -0.04 3.22 3.05 1tj6A1 ARG 115 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.08 1tj6A1 ALA 116 H -0.82 0.53 -0.24 -0.55 8.40 7.33 1tj6A1 ALA 116 HA -1.24 0.01 0.22 -0.75 4.34 2.57 1tj6A1 ALA 116 HB3 -1.20 0.00 -0.00 -0.04 1.41 0.17 1tj6A1 ILE 117 H -0.62 0.54 -0.23 -0.55 8.25 7.40 1tj6A1 ILE 117 HA -0.27 -0.03 0.26 -0.75 4.18 3.39 1tj6A1 ILE 117 HB -0.25 0.09 0.13 -0.04 1.89 1.82 1tj6A1 ILE 117 HG12 -0.03 -0.05 -0.07 -0.04 1.49 1.30 1tj6A1 ILE 117 HG13 -0.49 0.02 -0.02 -0.04 1.21 0.68 1tj6A1 ILE 117 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.73 1tj6A1 ILE 117 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1tj6A1 GLU 118 H -0.28 0.48 -0.22 -0.55 8.60 8.02 1tj6A1 GLU 118 HA -0.11 0.02 0.30 -0.75 4.29 3.74 1tj6A1 GLU 118 HB2 -0.10 -0.08 0.12 -0.04 2.09 1.98 1tj6A1 GLU 118 HB3 -0.14 -0.00 0.11 -0.04 1.99 1.92 1tj6A1 GLU 118 HG2 -0.20 0.05 0.20 -0.04 2.34 2.34 1tj6A1 GLU 118 HG3 -0.14 0.08 -0.08 -0.04 2.34 2.15 1tj6A1 ASP 119 H -0.23 0.38 -0.39 -0.55 8.40 7.61 1tj6A1 ASP 119 HA -0.06 0.07 0.49 -0.75 4.63 4.37 1tj6A1 ASP 119 HB2 -0.13 0.11 0.05 -0.04 2.71 2.70 1tj6A1 ASP 119 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 1tj6A1 LEU 120 H -0.11 0.30 -0.29 -0.55 8.37 7.72 1tj6A1 LEU 120 HA -0.00 0.06 0.36 -0.75 4.35 4.01 1tj6A1 LEU 120 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 1tj6A1 LEU 120 HB3 0.02 -0.03 0.07 -0.04 1.64 1.65 1tj6A1 LEU 120 HG -0.10 0.29 0.01 -0.04 1.64 1.79 1tj6A1 LEU 120 HD13 0.14 -0.03 -0.15 -0.04 0.93 0.84 1tj6A1 LEU 120 HD23 0.13 -0.07 -0.40 -0.04 0.89 0.50 1tj6A1 SER 121 H 0.01 0.49 0.28 -0.55 8.46 8.70 1tj6A1 SER 121 HA -0.01 0.17 0.79 -0.75 4.49 4.69 1tj6A1 SER 121 HB2 0.00 -0.06 0.21 -0.04 3.95 4.06 1tj6A1 SER 121 HB3 0.00 0.10 0.13 -0.04 3.93 4.12 1tj6A1 GLN 122 H -0.00 0.10 0.15 -0.55 8.47 8.17 1tj6A1 GLN 122 HA 0.00 0.08 0.67 -0.75 4.36 4.36 1tj6A1 GLN 122 HB2 0.00 0.00 0.09 -0.04 2.15 2.20 1tj6A1 GLN 122 HB3 0.00 0.00 -0.02 -0.04 2.02 1.96 1tj6A1 GLN 122 HG2 0.00 -0.00 0.09 -0.04 2.40 2.45 1tj6A1 GLN 122 HG3 -0.00 0.02 0.08 -0.04 2.39 2.45 1tj6A1 GLN 122 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1tj6A1 GLN 122 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.67 1tj6A1 GLY 123 H 0.01 0.10 0.06 -0.55 8.43 8.04 1tj6A1 GLY 123 HA2 0.01 0.15 0.39 -0.51 4.01 4.05 1tj6A1 GLY 123 HA3 0.01 0.06 0.17 -0.51 4.01 3.74