============================================================================= 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. PHE 13 1.000 -1.415 8.666 0.345 -99.200 -91.000 PHE 20 1.000 15.391 14.025 -3.825 -99.200 -91.000 PHE 33 1.000 5.109 -7.865 -5.926 -99.200 -91.000 PHE 41 1.000 -2.008 -0.429 -8.319 -99.200 -91.000 TRP 55 1.040 -4.836 10.972 6.164 -99.200 -91.000 TRP6 55 1.020 -3.895 8.834 5.922 -99.200 -91.000 TYR 57 0.840 4.861 15.259 3.995 -99.200 -91.000 PHE 77 1.000 -0.022 5.912 4.248 -99.200 -91.000 TYR 82 0.840 3.530 4.293 7.858 -99.200 -91.000 TYR 86 0.840 11.990 0.660 -2.910 -99.200 -91.000 PHE 89 1.000 6.614 -3.464 -3.205 -99.200 -91.000 PHE 90 1.000 14.575 -4.404 -2.406 -99.200 -91.000 PHE 99 1.000 0.690 -11.249 -3.537 -99.200 -91.000 PHE 101 1.000 4.678 -3.230 2.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct6A12 GLY 1 HA2 0.00 -0.07 0.14 -0.51 4.01 3.58 2ct6A12 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 2ct6A12 SER 2 H 0.00 0.01 0.11 -0.55 8.46 8.03 2ct6A12 SER 2 HA 0.00 0.22 0.83 -0.75 4.49 4.79 2ct6A12 SER 2 HB2 0.00 -0.00 0.06 -0.04 3.95 3.97 2ct6A12 SER 2 HB3 0.00 -0.10 0.17 -0.04 3.93 3.96 2ct6A12 SER 3 H 0.00 0.03 0.16 -0.55 8.46 8.10 2ct6A12 SER 3 HA 0.00 0.27 0.92 -0.75 4.49 4.93 2ct6A12 SER 3 HB2 0.00 -0.04 0.02 -0.04 3.95 3.90 2ct6A12 SER 3 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.82 2ct6A12 GLY 4 H 0.01 0.21 0.03 -0.55 8.43 8.13 2ct6A12 GLY 4 HA2 0.01 0.13 0.77 -0.51 4.01 4.41 2ct6A12 GLY 4 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 2ct6A12 SER 5 H 0.01 0.19 -0.10 -0.55 8.46 8.01 2ct6A12 SER 5 HA 0.01 0.19 0.68 -0.75 4.49 4.61 2ct6A12 SER 5 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2ct6A12 SER 5 HB3 0.01 0.07 -0.10 -0.04 3.93 3.87 2ct6A12 SER 6 H 0.01 0.28 0.05 -0.55 8.46 8.25 2ct6A12 SER 6 HA 0.01 0.16 1.04 -0.75 4.49 4.95 2ct6A12 SER 6 HB2 0.01 -0.08 -0.04 -0.04 3.95 3.80 2ct6A12 SER 6 HB3 0.02 0.05 0.02 -0.04 3.93 3.97 2ct6A12 GLY 7 H 0.02 0.11 0.13 -0.55 8.43 8.14 2ct6A12 GLY 7 HA2 0.03 0.22 0.73 -0.51 4.01 4.48 2ct6A12 GLY 7 HA3 0.03 0.00 0.26 -0.51 4.01 3.79 2ct6A12 MET 8 H 0.05 0.20 0.13 -0.55 8.47 8.29 2ct6A12 MET 8 HA 0.03 0.12 0.79 -0.75 4.52 4.72 2ct6A12 MET 8 HB2 0.05 0.01 0.08 -0.04 2.15 2.25 2ct6A12 MET 8 HB3 0.04 0.02 -0.09 -0.04 2.03 1.95 2ct6A12 MET 8 HG2 0.03 -0.01 -0.06 -0.04 2.63 2.55 2ct6A12 MET 8 HG3 0.03 -0.05 -0.15 -0.04 2.56 2.35 2ct6A12 MET 8 HE3 0.05 -0.07 0.01 -0.04 2.10 2.05 2ct6A12 VAL 9 H 0.04 0.19 0.10 -0.55 8.24 8.01 2ct6A12 VAL 9 HA 0.06 0.07 0.36 -0.75 4.13 3.87 2ct6A12 VAL 9 HB 0.03 0.02 0.15 -0.04 2.12 2.28 2ct6A12 VAL 9 HG13 0.04 -0.04 -0.26 -0.04 0.97 0.67 2ct6A12 VAL 9 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 2ct6A12 ILE 10 H 0.14 0.55 -0.12 -0.55 8.25 8.27 2ct6A12 ILE 10 HA 0.07 0.10 0.42 -0.75 4.18 4.02 2ct6A12 ILE 10 HB 0.18 0.08 0.32 -0.04 1.89 2.42 2ct6A12 ILE 10 HG12 0.09 0.26 0.07 -0.04 1.49 1.87 2ct6A12 ILE 10 HG13 0.03 -0.06 -0.03 -0.04 1.21 1.11 2ct6A12 ILE 10 HG23 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2ct6A12 ILE 10 HD13 0.00 -0.02 -0.24 -0.04 0.88 0.58 2ct6A12 ARG 11 H 0.12 0.56 0.29 -0.55 8.46 8.87 2ct6A12 ARG 11 HA 0.19 -0.11 0.41 -0.75 4.34 4.08 2ct6A12 ARG 11 HB2 0.19 0.28 0.35 -0.04 1.90 2.68 2ct6A12 ARG 11 HB3 0.30 -0.08 0.04 -0.04 1.80 2.02 2ct6A12 ARG 11 HG2 0.08 -0.11 0.02 -0.04 1.67 1.61 2ct6A12 ARG 11 HG3 0.08 0.18 0.22 -0.04 1.67 2.11 2ct6A12 ARG 11 HD2 0.00 0.21 0.15 -0.04 3.22 3.54 2ct6A12 ARG 11 HD3 0.02 -0.07 0.04 -0.04 3.22 3.17 2ct6A12 VAL 12 H 0.26 0.82 0.59 -0.55 8.24 9.37 2ct6A12 VAL 12 HA 0.18 0.07 0.84 -0.75 4.13 4.46 2ct6A12 VAL 12 HB 0.18 0.03 0.19 -0.04 2.12 2.47 2ct6A12 VAL 12 HG13 0.05 -0.04 -0.15 -0.04 0.97 0.78 2ct6A12 VAL 12 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 2ct6A12 PHE 13 H 0.43 0.31 0.02 -0.55 8.34 8.55 2ct6A12 PHE 13 HA 0.12 0.23 0.68 -0.75 4.62 4.89 2ct6A12 PHE 13 HB2 0.27 -0.02 0.19 -0.04 3.15 3.55 2ct6A12 PHE 13 HB3 0.20 -0.05 -0.05 -0.04 3.06 3.12 2ct6A12 PHE 13 HD2 0.25 -0.14 -0.23 -0.04 7.28 7.12 2ct6A12 PHE 13 HE2 0.11 0.07 0.00 -0.04 7.38 7.53 2ct6A12 PHE 13 HZ -0.37 -0.00 -0.02 -0.04 7.32 6.89 2ct6A12 ILE 14 H 0.08 0.53 0.14 -0.55 8.25 8.45 2ct6A12 ILE 14 HA 0.12 0.15 0.80 -0.75 4.18 4.50 2ct6A12 ILE 14 HB 0.06 -0.02 -0.07 -0.04 1.89 1.82 2ct6A12 ILE 14 HG12 0.08 0.06 -0.20 -0.04 1.49 1.39 2ct6A12 ILE 14 HG13 0.04 -0.09 -0.19 -0.04 1.21 0.93 2ct6A12 ILE 14 HG23 0.09 0.09 -0.25 -0.04 0.93 0.81 2ct6A12 ILE 14 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 2ct6A12 ALA 15 H 0.07 0.26 0.00 -0.55 8.40 8.18 2ct6A12 ALA 15 HA 0.02 -0.08 0.96 -0.75 4.34 4.50 2ct6A12 ALA 15 HB3 0.06 0.08 -0.03 -0.04 1.41 1.48 2ct6A12 SER 16 H 0.01 0.15 -0.07 -0.55 8.46 8.00 2ct6A12 SER 16 HA 0.01 0.06 0.39 -0.75 4.49 4.19 2ct6A12 SER 16 HB2 0.01 0.06 0.10 -0.04 3.95 4.08 2ct6A12 SER 16 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 2ct6A12 SER 17 H 0.00 0.67 0.09 -0.55 8.46 8.68 2ct6A12 SER 17 HA -0.02 -0.02 0.26 -0.75 4.49 3.96 2ct6A12 SER 17 HB2 -0.01 -0.07 -0.49 -0.04 3.95 3.34 2ct6A12 SER 17 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 2ct6A12 SER 18 H -0.03 -0.05 0.15 -0.55 8.46 7.98 2ct6A12 SER 18 HA -0.08 0.34 1.04 -0.75 4.49 5.03 2ct6A12 SER 18 HB2 0.01 0.10 0.02 -0.04 3.95 4.04 2ct6A12 SER 18 HB3 -0.00 -0.08 0.12 -0.04 3.93 3.93 2ct6A12 GLY 19 H -0.06 0.03 0.03 -0.55 8.43 7.88 2ct6A12 GLY 19 HA2 -0.08 0.05 0.35 -0.51 4.01 3.83 2ct6A12 GLY 19 HA3 -0.23 0.31 0.87 -0.51 4.01 4.45 2ct6A12 PHE 20 H -0.37 0.25 -0.23 -0.55 8.34 7.44 2ct6A12 PHE 20 HA -0.01 0.12 0.45 -0.75 4.62 4.43 2ct6A12 PHE 20 HB2 -0.01 -0.00 0.20 -0.04 3.15 3.30 2ct6A12 PHE 20 HB3 -0.02 -0.04 0.15 -0.04 3.06 3.11 2ct6A12 PHE 20 HD2 0.00 -0.01 0.03 -0.04 7.28 7.25 2ct6A12 PHE 20 HE2 0.01 0.06 0.01 -0.04 7.38 7.41 2ct6A12 PHE 20 HZ 0.00 0.05 0.02 -0.04 7.32 7.35 2ct6A12 VAL 21 H 0.10 0.43 0.46 -0.55 8.24 8.68 2ct6A12 VAL 21 HA 0.03 0.00 0.34 -0.75 4.13 3.75 2ct6A12 VAL 21 HB 0.04 0.13 0.24 -0.04 2.12 2.48 2ct6A12 VAL 21 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 2ct6A12 VAL 21 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 2ct6A12 ALA 22 H 0.05 0.07 -0.46 -0.55 8.40 7.52 2ct6A12 ALA 22 HA -0.05 0.06 0.35 -0.75 4.34 3.95 2ct6A12 ALA 22 HB3 -0.07 0.02 0.04 -0.04 1.41 1.37 2ct6A12 ILE 23 H 0.07 0.41 -0.10 -0.55 8.25 8.08 2ct6A12 ILE 23 HA -0.06 0.09 0.44 -0.75 4.18 3.90 2ct6A12 ILE 23 HB 0.11 0.01 0.12 -0.04 1.89 2.09 2ct6A12 ILE 23 HG12 0.05 0.14 0.08 -0.04 1.49 1.72 2ct6A12 ILE 23 HG13 0.11 -0.12 0.10 -0.04 1.21 1.26 2ct6A12 ILE 23 HG23 0.07 0.01 -0.15 -0.04 0.93 0.81 2ct6A12 ILE 23 HD13 0.27 -0.01 0.05 -0.04 0.88 1.14 2ct6A12 LYS 24 H 0.03 0.23 -0.22 -0.55 8.42 7.90 2ct6A12 LYS 24 HA 0.01 -0.03 0.33 -0.75 4.32 3.88 2ct6A12 LYS 24 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 2ct6A12 LYS 24 HB3 0.01 0.05 0.03 -0.04 1.79 1.84 2ct6A12 LYS 24 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 2ct6A12 LYS 24 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.33 2ct6A12 LYS 24 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2ct6A12 LYS 24 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2ct6A12 LYS 24 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.83 2ct6A12 LYS 24 HE3 0.01 0.04 -0.02 -0.04 2.99 2.99 2ct6A12 LYS 25 H -0.02 0.71 0.00 -0.55 8.42 8.56 2ct6A12 LYS 25 HA -0.00 -0.02 0.36 -0.75 4.32 3.91 2ct6A12 LYS 25 HB2 -0.06 0.14 0.18 -0.04 1.87 2.08 2ct6A12 LYS 25 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 2ct6A12 LYS 25 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2ct6A12 LYS 25 HG3 0.00 -0.05 0.04 -0.04 1.46 1.42 2ct6A12 LYS 25 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 2ct6A12 LYS 25 HD3 -0.02 0.03 -0.21 -0.04 1.68 1.44 2ct6A12 LYS 25 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2ct6A12 LYS 25 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 2ct6A12 LYS 26 H -0.16 0.57 -0.15 -0.55 8.42 8.13 2ct6A12 LYS 26 HA -0.13 -0.03 0.38 -0.75 4.32 3.79 2ct6A12 LYS 26 HB2 -0.19 0.21 0.28 -0.04 1.87 2.13 2ct6A12 LYS 26 HB3 -0.18 -0.11 0.12 -0.04 1.79 1.58 2ct6A12 LYS 26 HG2 -2.55 -0.06 0.06 -0.04 1.46 -1.14 2ct6A12 LYS 26 HG3 -0.59 0.13 0.14 -0.04 1.46 1.09 2ct6A12 LYS 26 HD2 -0.27 0.01 -0.03 -0.04 1.69 1.37 2ct6A12 LYS 26 HD3 -0.40 -0.07 0.08 -0.04 1.68 1.24 2ct6A12 LYS 26 HE2 -0.43 -0.03 -0.02 -0.04 2.99 2.48 2ct6A12 LYS 26 HE3 -0.49 0.00 -0.02 -0.04 2.99 2.44 2ct6A12 GLN 27 H -0.03 0.68 -0.05 -0.55 8.47 8.52 2ct6A12 GLN 27 HA -0.02 -0.07 0.36 -0.75 4.36 3.88 2ct6A12 GLN 27 HB2 0.01 0.23 0.16 -0.04 2.15 2.51 2ct6A12 GLN 27 HB3 0.02 -0.10 0.02 -0.04 2.02 1.91 2ct6A12 GLN 27 HG2 0.06 -0.06 0.07 -0.04 2.40 2.43 2ct6A12 GLN 27 HG3 0.02 0.12 0.05 -0.04 2.39 2.55 2ct6A12 GLN 27 HE21 0.04 0.03 -0.07 -0.04 6.97 6.92 2ct6A12 GLN 27 HE22 0.03 -0.04 -0.16 -0.04 7.69 7.49 2ct6A12 GLN 28 H -0.01 0.53 -0.37 -0.55 8.47 8.07 2ct6A12 GLN 28 HA -0.00 -0.03 0.50 -0.75 4.36 4.07 2ct6A12 GLN 28 HB2 0.02 0.16 0.26 -0.04 2.15 2.54 2ct6A12 GLN 28 HB3 0.02 -0.06 0.02 -0.04 2.02 1.96 2ct6A12 GLN 28 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.31 2ct6A12 GLN 28 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 2ct6A12 GLN 28 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2ct6A12 GLN 28 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2ct6A12 ASP 29 H 0.04 0.59 0.16 -0.55 8.40 8.64 2ct6A12 ASP 29 HA 0.11 -0.03 0.30 -0.75 4.63 4.25 2ct6A12 ASP 29 HB2 0.19 0.07 0.14 -0.04 2.71 3.07 2ct6A12 ASP 29 HB3 0.24 -0.01 -0.07 -0.04 2.70 2.82 2ct6A12 VAL 30 H -0.15 0.39 -0.93 -0.55 8.24 7.00 2ct6A12 VAL 30 HA -1.02 0.02 0.41 -0.75 4.13 2.79 2ct6A12 VAL 30 HB -0.21 0.23 0.20 -0.04 2.12 2.29 2ct6A12 VAL 30 HG13 -0.30 -0.02 -0.08 -0.04 0.97 0.53 2ct6A12 VAL 30 HG23 -0.36 -0.05 -0.08 -0.04 0.95 0.42 2ct6A12 VAL 31 H -0.24 0.33 0.17 -0.55 8.24 7.95 2ct6A12 VAL 31 HA -1.01 0.01 0.33 -0.75 4.13 2.70 2ct6A12 VAL 31 HB -0.32 -0.03 0.08 -0.04 2.12 1.81 2ct6A12 VAL 31 HG13 -0.04 0.03 0.20 -0.04 0.97 1.12 2ct6A12 VAL 31 HG23 0.17 -0.03 -0.13 -0.04 0.95 0.91 2ct6A12 ARG 32 H -0.06 0.61 -0.16 -0.55 8.46 8.30 2ct6A12 ARG 32 HA 0.03 -0.06 0.28 -0.75 4.34 3.84 2ct6A12 ARG 32 HB2 0.06 0.07 -0.14 -0.04 1.90 1.85 2ct6A12 ARG 32 HB3 0.05 -0.03 -0.11 -0.04 1.80 1.67 2ct6A12 ARG 32 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 2ct6A12 ARG 32 HG3 0.03 -0.16 -0.43 -0.04 1.67 1.07 2ct6A12 ARG 32 HD2 0.04 0.01 -0.08 -0.04 3.22 3.15 2ct6A12 ARG 32 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.18 2ct6A12 PHE 33 H 0.18 0.54 -0.20 -0.55 8.34 8.31 2ct6A12 PHE 33 HA 0.03 -0.05 0.35 -0.75 4.62 4.19 2ct6A12 PHE 33 HB2 0.23 0.16 0.25 -0.04 3.15 3.75 2ct6A12 PHE 33 HB3 0.19 0.12 0.17 -0.04 3.06 3.49 2ct6A12 PHE 33 HD2 -0.03 0.03 -0.20 -0.04 7.28 7.03 2ct6A12 PHE 33 HE2 -0.43 -0.01 -0.03 -0.04 7.38 6.88 2ct6A12 PHE 33 HZ -0.13 -0.02 -0.01 -0.04 7.32 7.12 2ct6A12 LEU 34 H 0.03 0.45 -0.26 -0.55 8.37 8.04 2ct6A12 LEU 34 HA 0.12 0.02 0.39 -0.75 4.35 4.14 2ct6A12 LEU 34 HB2 -0.64 0.02 0.10 -0.04 1.64 1.07 2ct6A12 LEU 34 HB3 0.12 -0.00 -0.13 -0.04 1.64 1.58 2ct6A12 LEU 34 HG -0.09 0.16 -0.12 -0.04 1.64 1.55 2ct6A12 LEU 34 HD13 -0.77 -0.04 -0.20 -0.04 0.93 -0.12 2ct6A12 LEU 34 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.77 2ct6A12 GLU 35 H 0.04 0.92 0.10 -0.55 8.60 9.11 2ct6A12 GLU 35 HA 0.25 0.01 0.38 -0.75 4.29 4.17 2ct6A12 GLU 35 HB2 0.10 0.06 0.10 -0.04 2.09 2.31 2ct6A12 GLU 35 HB3 0.11 -0.03 -0.03 -0.04 1.99 2.01 2ct6A12 GLU 35 HG2 0.56 0.01 -0.04 -0.04 2.34 2.83 2ct6A12 GLU 35 HG3 0.25 -0.07 -0.07 -0.04 2.34 2.41 2ct6A12 ALA 36 H 0.02 0.93 0.00 -0.55 8.40 8.81 2ct6A12 ALA 36 HA 0.00 -0.03 0.38 -0.75 4.34 3.93 2ct6A12 ALA 36 HB3 -0.07 0.03 0.03 -0.04 1.41 1.37 2ct6A12 ASN 37 H -0.01 0.28 -0.79 -0.55 8.53 7.47 2ct6A12 ASN 37 HA 0.01 0.11 0.87 -0.75 4.76 5.00 2ct6A12 ASN 37 HB2 -0.05 0.14 0.20 -0.04 2.88 3.14 2ct6A12 ASN 37 HB3 0.16 -0.10 0.18 -0.04 2.79 2.98 2ct6A12 ASN 37 HD21 -0.67 0.81 0.15 -0.04 7.03 7.28 2ct6A12 ASN 37 HD22 -0.87 -0.14 -0.02 -0.04 7.74 6.67 2ct6A12 LYS 38 H 0.07 0.66 -0.30 -0.55 8.42 8.30 2ct6A12 LYS 38 HA 0.11 -0.04 0.37 -0.75 4.32 4.01 2ct6A12 LYS 38 HB2 0.06 -0.09 0.15 -0.04 1.87 1.95 2ct6A12 LYS 38 HB3 0.05 0.00 0.07 -0.04 1.79 1.87 2ct6A12 LYS 38 HG2 0.09 0.33 -0.25 -0.04 1.46 1.59 2ct6A12 LYS 38 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 2ct6A12 LYS 38 HD2 0.04 -0.01 -0.11 -0.04 1.69 1.57 2ct6A12 LYS 38 HD3 0.05 -0.07 -0.47 -0.04 1.68 1.15 2ct6A12 LYS 38 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.88 2ct6A12 LYS 38 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 2ct6A12 ILE 39 H 0.18 0.58 -0.32 -0.55 8.25 8.15 2ct6A12 ILE 39 HA 0.17 0.14 0.77 -0.75 4.18 4.51 2ct6A12 ILE 39 HB 0.16 -0.15 0.05 -0.04 1.89 1.91 2ct6A12 ILE 39 HG12 0.28 -0.01 0.04 -0.04 1.49 1.75 2ct6A12 ILE 39 HG13 0.17 0.28 -0.07 -0.04 1.21 1.55 2ct6A12 ILE 39 HG23 0.15 -0.05 -0.07 -0.04 0.93 0.92 2ct6A12 ILE 39 HD13 -0.26 -0.04 -0.04 -0.04 0.88 0.50 2ct6A12 GLU 40 H 0.15 0.14 0.17 -0.55 8.60 8.51 2ct6A12 GLU 40 HA 0.06 0.09 0.53 -0.75 4.29 4.22 2ct6A12 GLU 40 HB2 0.08 -0.01 0.14 -0.04 2.09 2.27 2ct6A12 GLU 40 HB3 0.08 0.22 -0.05 -0.04 1.99 2.19 2ct6A12 GLU 40 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 2ct6A12 GLU 40 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 2ct6A12 PHE 41 H -0.12 0.34 0.24 -0.55 8.34 8.25 2ct6A12 PHE 41 HA 0.04 -0.15 0.23 -0.75 4.62 3.98 2ct6A12 PHE 41 HB2 0.04 0.26 0.20 -0.04 3.15 3.61 2ct6A12 PHE 41 HB3 0.04 0.21 -0.43 -0.04 3.06 2.85 2ct6A12 PHE 41 HD2 0.04 0.12 -0.32 -0.04 7.28 7.08 2ct6A12 PHE 41 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.22 2ct6A12 PHE 41 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.21 2ct6A12 GLU 42 H 0.36 0.43 0.07 -0.55 8.60 8.91 2ct6A12 GLU 42 HA -0.13 0.15 0.61 -0.75 4.29 4.17 2ct6A12 GLU 42 HB2 -0.01 0.01 0.00 -0.04 2.09 2.05 2ct6A12 GLU 42 HB3 -0.04 0.12 -0.24 -0.04 1.99 1.78 2ct6A12 GLU 42 HG2 0.08 -0.00 -0.19 -0.04 2.34 2.19 2ct6A12 GLU 42 HG3 0.13 -0.12 -0.12 -0.04 2.34 2.19 2ct6A12 GLU 43 H 0.08 0.19 0.10 -0.55 8.60 8.42 2ct6A12 GLU 43 HA 0.18 0.39 0.92 -0.75 4.29 5.03 2ct6A12 GLU 43 HB2 0.09 -0.00 0.21 -0.04 2.09 2.35 2ct6A12 GLU 43 HB3 0.09 -0.06 0.07 -0.04 1.99 2.05 2ct6A12 GLU 43 HG2 0.14 0.01 -0.03 -0.04 2.34 2.42 2ct6A12 GLU 43 HG3 0.33 -0.02 -0.12 -0.04 2.34 2.49 2ct6A12 VAL 44 H 0.16 0.65 0.04 -0.55 8.24 8.54 2ct6A12 VAL 44 HA -0.07 0.06 0.46 -0.75 4.13 3.83 2ct6A12 VAL 44 HB -0.03 -0.01 -0.08 -0.04 2.12 1.95 2ct6A12 VAL 44 HG13 -0.73 0.02 -0.15 -0.04 0.97 0.06 2ct6A12 VAL 44 HG23 0.12 0.03 -0.13 -0.04 0.95 0.92 2ct6A12 ASP 45 H -0.05 0.35 0.30 -0.55 8.40 8.44 2ct6A12 ASP 45 HA -0.02 0.16 0.51 -0.75 4.63 4.52 2ct6A12 ASP 45 HB2 -0.02 0.14 0.21 -0.04 2.71 3.00 2ct6A12 ASP 45 HB3 -0.05 -0.02 0.27 -0.04 2.70 2.86 2ct6A12 ILE 46 H -0.05 0.56 0.48 -0.55 8.25 8.68 2ct6A12 ILE 46 HA -0.18 0.17 0.44 -0.75 4.18 3.85 2ct6A12 ILE 46 HB -0.01 -0.01 -0.02 -0.04 1.89 1.80 2ct6A12 ILE 46 HG12 0.07 -0.02 -0.55 -0.04 1.49 0.94 2ct6A12 ILE 46 HG13 0.05 -0.01 -0.31 -0.04 1.21 0.90 2ct6A12 ILE 46 HG23 -0.24 0.02 -0.09 -0.04 0.93 0.59 2ct6A12 ILE 46 HD13 0.24 0.02 -0.20 -0.04 0.88 0.90 2ct6A12 THR 47 H -0.02 0.10 0.02 -0.55 8.28 7.83 2ct6A12 THR 47 HA -0.02 0.16 0.30 -0.75 4.39 4.07 2ct6A12 THR 47 HB -0.01 -0.28 0.10 -0.04 4.32 4.09 2ct6A12 THR 47 HG23 -0.01 0.10 -0.35 -0.04 1.22 0.92 2ct6A12 MET 48 H -0.04 -0.01 -0.28 -0.55 8.47 7.59 2ct6A12 MET 48 HA -0.03 0.15 0.52 -0.75 4.52 4.41 2ct6A12 MET 48 HB2 -0.04 0.02 0.09 -0.04 2.15 2.18 2ct6A12 MET 48 HB3 -0.03 0.03 0.01 -0.04 2.03 1.99 2ct6A12 MET 48 HG2 -0.02 -0.10 -0.04 -0.04 2.63 2.42 2ct6A12 MET 48 HG3 -0.02 -0.00 0.04 -0.04 2.56 2.53 2ct6A12 MET 48 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2ct6A12 SER 49 H -0.08 0.48 -0.15 -0.55 8.46 8.16 2ct6A12 SER 49 HA -0.06 0.14 0.80 -0.75 4.49 4.61 2ct6A12 SER 49 HB2 -0.15 0.11 0.15 -0.04 3.95 4.03 2ct6A12 SER 49 HB3 -0.11 -0.13 0.06 -0.04 3.93 3.71 2ct6A12 GLU 50 H -0.05 0.33 0.01 -0.55 8.60 8.34 2ct6A12 GLU 50 HA -0.07 0.21 0.33 -0.75 4.29 4.01 2ct6A12 GLU 50 HB2 -0.05 0.12 0.11 -0.04 2.09 2.23 2ct6A12 GLU 50 HB3 -0.04 -0.07 0.13 -0.04 1.99 1.96 2ct6A12 GLU 50 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.11 2ct6A12 GLU 50 HG3 -0.08 -0.04 0.02 -0.04 2.34 2.20 2ct6A12 GLU 51 H -0.04 0.12 -0.11 -0.55 8.60 8.02 2ct6A12 GLU 51 HA 0.01 0.06 0.30 -0.75 4.29 3.91 2ct6A12 GLU 51 HB2 -0.02 0.01 0.09 -0.04 2.09 2.12 2ct6A12 GLU 51 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 2ct6A12 GLU 51 HG2 0.05 0.01 -0.07 -0.04 2.34 2.30 2ct6A12 GLU 51 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2ct6A12 GLN 52 H -0.09 0.08 -0.38 -0.55 8.47 7.53 2ct6A12 GLN 52 HA -0.08 0.04 0.31 -0.75 4.36 3.87 2ct6A12 GLN 52 HB2 -0.28 0.22 0.04 -0.04 2.15 2.10 2ct6A12 GLN 52 HB3 -0.69 -0.02 -0.07 -0.04 2.02 1.20 2ct6A12 GLN 52 HG2 -0.16 -0.11 -0.01 -0.04 2.40 2.08 2ct6A12 GLN 52 HG3 -0.22 -0.01 -0.04 -0.04 2.39 2.08 2ct6A12 GLN 52 HE21 -0.15 -0.03 -0.04 -0.04 6.97 6.71 2ct6A12 GLN 52 HE22 -0.17 0.04 -0.03 -0.04 7.69 7.48 2ct6A12 ARG 53 H -0.07 0.46 -0.15 -0.55 8.46 8.15 2ct6A12 ARG 53 HA 0.14 -0.04 0.37 -0.75 4.34 4.06 2ct6A12 ARG 53 HB2 -0.07 0.18 0.12 -0.04 1.90 2.08 2ct6A12 ARG 53 HB3 -0.15 0.00 0.19 -0.04 1.80 1.80 2ct6A12 ARG 53 HG2 -0.48 0.02 -0.17 -0.04 1.67 1.00 2ct6A12 ARG 53 HG3 0.10 -0.08 -0.06 -0.04 1.67 1.58 2ct6A12 ARG 53 HD2 0.04 -0.03 -0.11 -0.04 3.22 3.07 2ct6A12 ARG 53 HD3 -0.02 0.00 -0.26 -0.04 3.22 2.90 2ct6A12 GLN 54 H -0.07 0.57 0.06 -0.55 8.47 8.47 2ct6A12 GLN 54 HA -0.20 -0.01 0.29 -0.75 4.36 3.69 2ct6A12 GLN 54 HB2 0.03 0.06 0.07 -0.04 2.15 2.25 2ct6A12 GLN 54 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.94 2ct6A12 GLN 54 HG2 -0.08 0.08 -0.07 -0.04 2.40 2.28 2ct6A12 GLN 54 HG3 -0.05 -0.04 -0.05 -0.04 2.39 2.22 2ct6A12 GLN 54 HE21 -0.18 -0.00 -0.01 -0.04 6.97 6.74 2ct6A12 GLN 54 HE22 -0.29 0.01 -0.03 -0.04 7.69 7.34 2ct6A12 TRP 55 H 0.25 0.63 -0.33 -0.55 7.97 7.97 2ct6A12 TRP 55 HA -0.00 -0.02 0.31 -0.75 4.62 4.15 2ct6A12 TRP 55 HB2 -0.00 0.00 0.06 -0.04 3.23 3.25 2ct6A12 TRP 55 HB3 0.08 0.17 0.13 -0.04 3.23 3.56 2ct6A12 TRP 55 HD1 -0.02 -0.04 -0.02 -0.04 7.22 7.09 2ct6A12 TRP 55 HE1 -0.04 -0.02 -0.02 -0.04 10.20 10.08 2ct6A12 TRP 55 HE3 -0.21 0.06 -0.22 -0.04 7.59 7.18 2ct6A12 TRP 55 HZ2 -0.09 0.01 0.00 -0.04 7.44 7.32 2ct6A12 TRP 55 HZ3 -2.12 0.01 -0.12 -0.04 7.13 4.86 2ct6A12 TRP 55 HH2 -0.33 -0.02 -0.20 -0.04 7.19 6.59 2ct6A12 MET 56 H 0.57 0.52 -0.07 -0.55 8.47 8.94 2ct6A12 MET 56 HA 0.02 0.01 0.32 -0.75 4.52 4.12 2ct6A12 MET 56 HB2 0.85 -0.01 0.13 -0.04 2.15 3.08 2ct6A12 MET 56 HB3 0.56 0.14 0.15 -0.04 2.03 2.84 2ct6A12 MET 56 HG2 0.49 0.02 -0.10 -0.04 2.63 3.01 2ct6A12 MET 56 HG3 0.60 -0.09 -0.09 -0.04 2.56 2.94 2ct6A12 MET 56 HE3 0.53 0.01 -0.24 -0.04 2.10 2.36 2ct6A12 TYR 57 H 0.47 0.48 -0.16 -0.55 8.29 8.53 2ct6A12 TYR 57 HA -0.00 -0.02 0.33 -0.75 4.56 4.11 2ct6A12 TYR 57 HB2 0.02 0.22 0.13 -0.04 3.06 3.38 2ct6A12 TYR 57 HB3 -0.01 -0.07 0.05 -0.04 2.98 2.91 2ct6A12 TYR 57 HD2 0.07 -0.03 -0.02 -0.04 7.15 7.13 2ct6A12 TYR 57 HE2 0.07 -0.06 -0.04 -0.04 6.85 6.78 2ct6A12 LYS 58 H -0.09 0.52 -0.79 -0.55 8.42 7.51 2ct6A12 LYS 58 HA -0.12 0.06 0.79 -0.75 4.32 4.29 2ct6A12 LYS 58 HB2 -0.42 0.16 0.15 -0.04 1.87 1.71 2ct6A12 LYS 58 HB3 -0.23 -0.13 0.12 -0.04 1.79 1.51 2ct6A12 LYS 58 HG2 -0.02 -0.05 -0.20 -0.04 1.46 1.15 2ct6A12 LYS 58 HG3 -0.05 0.09 -0.14 -0.04 1.46 1.32 2ct6A12 LYS 58 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.52 2ct6A12 LYS 58 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 2ct6A12 LYS 58 HE2 0.00 0.00 -0.13 -0.04 2.99 2.82 2ct6A12 LYS 58 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.84 2ct6A12 ASN 59 H -0.35 0.65 -0.06 -0.55 8.53 8.23 2ct6A12 ASN 59 HA -0.39 0.14 0.94 -0.75 4.76 4.69 2ct6A12 ASN 59 HB2 -0.76 0.00 0.13 -0.04 2.88 2.21 2ct6A12 ASN 59 HB3 -0.39 -0.10 0.17 -0.04 2.79 2.42 2ct6A12 ASN 59 HD21 -1.05 0.23 -0.12 -0.04 7.03 6.04 2ct6A12 ASN 59 HD22 -1.98 -0.11 -0.15 -0.04 7.74 5.46 2ct6A12 VAL 60 H -0.22 0.27 -0.47 -0.55 8.24 7.27 2ct6A12 VAL 60 HA -0.52 0.08 0.64 -0.75 4.13 3.58 2ct6A12 VAL 60 HB -0.14 0.01 -0.04 -0.04 2.12 1.91 2ct6A12 VAL 60 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.72 2ct6A12 VAL 60 HG23 -0.18 0.00 -0.33 -0.04 0.95 0.40 2ct6A12 PRO 61 HA -0.03 0.21 0.54 -0.51 4.44 4.66 2ct6A12 PRO 61 HB2 0.03 -0.17 0.09 -0.04 2.28 2.19 2ct6A12 PRO 61 HB3 0.03 0.09 0.11 -0.04 2.02 2.20 2ct6A12 PRO 61 HG2 0.15 -0.03 0.00 -0.04 2.03 2.11 2ct6A12 PRO 61 HG3 0.16 0.11 0.02 -0.04 2.03 2.27 2ct6A12 PRO 61 HD2 0.21 0.06 0.13 -0.04 3.68 4.05 2ct6A12 PRO 61 HD3 0.02 0.23 0.03 -0.04 3.65 3.88 2ct6A12 PRO 62 HA -0.02 0.17 0.56 -0.51 4.44 4.63 2ct6A12 PRO 62 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 2ct6A12 PRO 62 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2ct6A12 PRO 62 HG2 -0.01 0.03 0.09 -0.04 2.03 2.11 2ct6A12 PRO 62 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 2ct6A12 PRO 62 HD2 0.00 0.05 0.25 -0.04 3.68 3.93 2ct6A12 PRO 62 HD3 -0.02 0.21 0.26 -0.04 3.65 4.06 2ct6A12 GLU 63 H 0.01 0.10 -0.08 -0.55 8.60 8.09 2ct6A12 GLU 63 HA 0.00 0.16 0.41 -0.75 4.29 4.10 2ct6A12 GLU 63 HB2 0.00 0.03 0.08 -0.04 2.09 2.16 2ct6A12 GLU 63 HB3 0.01 -0.04 0.08 -0.04 1.99 2.01 2ct6A12 GLU 63 HG2 0.04 -0.09 -0.16 -0.04 2.34 2.09 2ct6A12 GLU 63 HG3 0.02 0.04 -0.33 -0.04 2.34 2.02 2ct6A12 LYS 64 H 0.03 0.00 -0.68 -0.55 8.42 7.22 2ct6A12 LYS 64 HA 0.04 0.14 0.70 -0.75 4.32 4.45 2ct6A12 LYS 64 HB2 0.15 0.10 -0.01 -0.04 1.87 2.08 2ct6A12 LYS 64 HB3 0.17 -0.09 -0.01 -0.04 1.79 1.82 2ct6A12 LYS 64 HG2 0.08 -0.11 -0.24 -0.04 1.46 1.14 2ct6A12 LYS 64 HG3 0.22 0.04 -0.04 -0.04 1.46 1.64 2ct6A12 LYS 64 HD2 0.02 -0.06 0.01 -0.04 1.69 1.62 2ct6A12 LYS 64 HD3 0.01 0.04 -0.12 -0.04 1.68 1.58 2ct6A12 LYS 64 HE2 -0.04 0.03 -0.04 -0.04 2.99 2.90 2ct6A12 LYS 64 HE3 -0.17 -0.01 -0.00 -0.04 2.99 2.77 2ct6A12 LYS 65 H 0.01 0.15 -0.18 -0.55 8.42 7.84 2ct6A12 LYS 65 HA -0.02 -0.07 0.24 -0.75 4.32 3.71 2ct6A12 LYS 65 HB2 -0.03 0.11 0.14 -0.04 1.87 2.05 2ct6A12 LYS 65 HB3 -0.04 0.06 -0.26 -0.04 1.79 1.51 2ct6A12 LYS 65 HG2 -0.11 -0.09 -0.21 -0.04 1.46 1.00 2ct6A12 LYS 65 HG3 -0.06 0.28 -0.11 -0.04 1.46 1.53 2ct6A12 LYS 65 HD2 -0.05 -0.00 0.00 -0.04 1.69 1.60 2ct6A12 LYS 65 HD3 -0.09 -0.23 -0.07 -0.04 1.68 1.25 2ct6A12 LYS 65 HE2 -0.12 0.08 -0.01 -0.04 2.99 2.89 2ct6A12 LYS 65 HE3 -0.06 0.02 -0.30 -0.04 2.99 2.61 2ct6A12 PRO 66 HA -0.01 0.17 0.41 -0.51 4.44 4.50 2ct6A12 PRO 66 HB2 -0.01 -0.15 0.17 -0.04 2.28 2.26 2ct6A12 PRO 66 HB3 0.02 -0.02 0.14 -0.04 2.02 2.12 2ct6A12 PRO 66 HG2 0.02 -0.06 0.11 -0.04 2.03 2.06 2ct6A12 PRO 66 HG3 0.04 0.11 0.13 -0.04 2.03 2.26 2ct6A12 PRO 66 HD2 -0.02 0.06 0.15 -0.04 3.68 3.82 2ct6A12 PRO 66 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 2ct6A12 THR 67 H -0.04 0.03 0.10 -0.55 8.28 7.81 2ct6A12 THR 67 HA -0.08 -0.04 0.39 -0.75 4.39 3.90 2ct6A12 THR 67 HB -0.01 0.18 -0.13 -0.04 4.32 4.32 2ct6A12 THR 67 HG23 -0.06 -0.02 0.03 -0.04 1.22 1.13 2ct6A12 GLN 68 H -0.01 0.05 0.26 -0.55 8.47 8.22 2ct6A12 GLN 68 HA -0.02 0.17 0.65 -0.75 4.36 4.41 2ct6A12 GLN 68 HB2 -0.01 -0.02 0.04 -0.04 2.15 2.12 2ct6A12 GLN 68 HB3 -0.02 0.03 -0.14 -0.04 2.02 1.84 2ct6A12 GLN 68 HG2 0.00 -0.08 0.11 -0.04 2.40 2.40 2ct6A12 GLN 68 HG3 0.01 0.05 -0.00 -0.04 2.39 2.40 2ct6A12 GLN 68 HE21 0.02 -0.01 0.00 -0.04 6.97 6.95 2ct6A12 GLN 68 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 2ct6A12 GLY 69 H 0.00 0.07 0.24 -0.55 8.43 8.20 2ct6A12 GLY 69 HA2 -0.02 0.19 0.88 -0.51 4.01 4.55 2ct6A12 GLY 69 HA3 0.00 -0.04 0.30 -0.51 4.01 3.76 2ct6A12 ASN 70 H -0.05 0.10 0.08 -0.55 8.53 8.11 2ct6A12 ASN 70 HA -0.19 0.06 0.40 -0.75 4.76 4.28 2ct6A12 ASN 70 HB2 0.02 0.08 0.08 -0.04 2.88 3.02 2ct6A12 ASN 70 HB3 0.03 0.02 0.04 -0.04 2.79 2.84 2ct6A12 ASN 70 HD21 0.13 0.05 -0.01 -0.04 7.03 7.16 2ct6A12 ASN 70 HD22 0.07 -0.03 -0.05 -0.04 7.74 7.69 2ct6A12 PRO 71 HA -0.11 0.07 0.50 -0.51 4.44 4.39 2ct6A12 PRO 71 HB2 -0.14 0.01 -0.16 -0.04 2.28 1.95 2ct6A12 PRO 71 HB3 -0.15 0.06 -0.02 -0.04 2.02 1.87 2ct6A12 PRO 71 HG2 -1.05 -0.04 0.01 -0.04 2.03 0.91 2ct6A12 PRO 71 HG3 -0.35 0.20 0.06 -0.04 2.03 1.90 2ct6A12 PRO 71 HD2 -1.64 0.05 0.19 -0.04 3.68 2.24 2ct6A12 PRO 71 HD3 -0.43 0.10 0.19 -0.04 3.65 3.47 2ct6A12 LEU 72 H 0.01 0.18 0.18 -0.55 8.37 8.20 2ct6A12 LEU 72 HA 0.15 0.18 0.87 -0.75 4.35 4.79 2ct6A12 LEU 72 HB2 0.08 -0.04 0.04 -0.04 1.64 1.67 2ct6A12 LEU 72 HB3 0.14 -0.04 0.10 -0.04 1.64 1.79 2ct6A12 LEU 72 HG 0.06 0.20 -0.44 -0.04 1.64 1.42 2ct6A12 LEU 72 HD13 0.19 -0.03 -0.03 -0.04 0.93 1.02 2ct6A12 LEU 72 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.97 2ct6A12 PRO 73 HA 0.15 0.14 0.17 -0.51 4.44 4.39 2ct6A12 PRO 73 HB2 0.12 0.02 0.08 -0.04 2.28 2.45 2ct6A12 PRO 73 HB3 0.20 0.09 -0.07 -0.04 2.02 2.20 2ct6A12 PRO 73 HG2 0.11 -0.05 0.02 -0.04 2.03 2.07 2ct6A12 PRO 73 HG3 0.15 -0.02 -0.05 -0.04 2.03 2.07 2ct6A12 PRO 73 HD2 0.14 0.06 0.17 -0.04 3.68 4.01 2ct6A12 PRO 73 HD3 0.18 0.22 0.14 -0.04 3.65 4.16 2ct6A12 PRO 74 HA 0.13 0.21 0.45 -0.51 4.44 4.72 2ct6A12 PRO 74 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 2ct6A12 PRO 74 HB3 0.05 0.06 0.10 -0.04 2.02 2.19 2ct6A12 PRO 74 HG2 0.12 -0.04 0.04 -0.04 2.03 2.11 2ct6A12 PRO 74 HG3 0.03 0.02 -0.31 -0.04 2.03 1.74 2ct6A12 PRO 74 HD2 0.10 -0.06 0.32 -0.04 3.68 4.01 2ct6A12 PRO 74 HD3 -0.00 0.17 0.37 -0.04 3.65 4.15 2ct6A12 GLN 75 H 0.16 0.25 0.10 -0.55 8.47 8.43 2ct6A12 GLN 75 HA -0.01 0.16 0.77 -0.75 4.36 4.53 2ct6A12 GLN 75 HB2 0.31 -0.09 0.07 -0.04 2.15 2.40 2ct6A12 GLN 75 HB3 0.05 0.13 0.01 -0.04 2.02 2.17 2ct6A12 GLN 75 HG2 0.15 0.07 -0.79 -0.04 2.40 1.78 2ct6A12 GLN 75 HG3 0.26 -0.05 -0.41 -0.04 2.39 2.15 2ct6A12 GLN 75 HE21 0.10 0.53 0.02 -0.04 6.97 7.58 2ct6A12 GLN 75 HE22 0.09 -0.05 -0.05 -0.04 7.69 7.64 2ct6A12 ILE 76 H -0.06 0.18 -0.01 -0.55 8.25 7.82 2ct6A12 ILE 76 HA -0.03 0.03 0.45 -0.75 4.18 3.87 2ct6A12 ILE 76 HB -0.13 0.12 0.13 -0.04 1.89 1.98 2ct6A12 ILE 76 HG12 -0.07 0.04 -0.04 -0.04 1.49 1.38 2ct6A12 ILE 76 HG13 -0.04 -0.13 0.01 -0.04 1.21 1.01 2ct6A12 ILE 76 HG23 -0.21 0.03 -0.13 -0.04 0.93 0.57 2ct6A12 ILE 76 HD13 0.13 0.08 -0.04 -0.04 0.88 1.01 2ct6A12 PHE 77 H 0.06 0.42 0.09 -0.55 8.34 8.35 2ct6A12 PHE 77 HA 0.03 0.08 0.78 -0.75 4.62 4.75 2ct6A12 PHE 77 HB2 -0.26 0.09 0.14 -0.04 3.15 3.08 2ct6A12 PHE 77 HB3 -0.04 -0.02 -0.14 -0.04 3.06 2.82 2ct6A12 PHE 77 HD2 -0.48 0.01 -0.20 -0.04 7.28 6.57 2ct6A12 PHE 77 HE2 -0.13 -0.04 -0.02 -0.04 7.38 7.15 2ct6A12 PHE 77 HZ -0.31 0.18 -0.03 -0.04 7.32 7.13 2ct6A12 ASN 78 H 0.07 0.37 0.12 -0.55 8.53 8.55 2ct6A12 ASN 78 HA 0.06 0.04 0.58 -0.75 4.76 4.68 2ct6A12 ASN 78 HB2 -0.03 0.12 0.18 -0.04 2.88 3.11 2ct6A12 ASN 78 HB3 0.03 -0.02 0.28 -0.04 2.79 3.04 2ct6A12 ASN 78 HD21 -0.02 0.45 -0.02 -0.04 7.03 7.41 2ct6A12 ASN 78 HD22 0.02 -0.06 -0.13 -0.04 7.74 7.52 2ct6A12 GLY 79 H 0.07 0.34 0.34 -0.55 8.43 8.63 2ct6A12 GLY 79 HA2 0.02 -0.00 0.44 -0.51 4.01 3.95 2ct6A12 GLY 79 HA3 0.05 0.05 0.55 -0.51 4.01 4.14 2ct6A12 ASP 80 H 0.11 0.29 0.26 -0.55 8.40 8.51 2ct6A12 ASP 80 HA 0.15 0.19 0.70 -0.75 4.63 4.91 2ct6A12 ASP 80 HB2 0.27 0.00 0.15 -0.04 2.71 3.09 2ct6A12 ASP 80 HB3 0.08 0.00 -0.10 -0.04 2.70 2.64 2ct6A12 ARG 81 H 0.20 0.40 -0.06 -0.55 8.46 8.44 2ct6A12 ARG 81 HA 0.22 0.18 0.98 -0.75 4.34 4.97 2ct6A12 ARG 81 HB2 0.11 0.02 0.15 -0.04 1.90 2.14 2ct6A12 ARG 81 HB3 0.10 0.04 -0.01 -0.04 1.80 1.89 2ct6A12 ARG 81 HG2 0.11 0.04 0.03 -0.04 1.67 1.80 2ct6A12 ARG 81 HG3 0.10 -0.03 0.01 -0.04 1.67 1.71 2ct6A12 ARG 81 HD2 0.05 0.02 0.02 -0.04 3.22 3.27 2ct6A12 ARG 81 HD3 0.05 0.04 -0.01 -0.04 3.22 3.25 2ct6A12 TYR 82 H 0.36 0.16 0.11 -0.55 8.29 8.36 2ct6A12 TYR 82 HA 0.29 0.03 0.44 -0.75 4.56 4.56 2ct6A12 TYR 82 HB2 0.24 0.04 0.13 -0.04 3.06 3.43 2ct6A12 TYR 82 HB3 0.09 -0.04 0.17 -0.04 2.98 3.16 2ct6A12 TYR 82 HD2 -0.25 -0.03 -0.02 -0.04 7.15 6.80 2ct6A12 TYR 82 HE2 -0.13 -0.11 -0.05 -0.04 6.85 6.52 2ct6A12 CYS 83 H -0.14 0.25 0.28 -0.55 8.50 8.33 2ct6A12 CYS 83 HA -0.18 0.17 0.57 -0.75 4.58 4.38 2ct6A12 CYS 83 HB2 -0.34 -0.02 -0.03 -0.04 2.97 2.54 2ct6A12 CYS 83 HB3 -0.79 0.03 -0.01 -0.04 2.97 2.16 2ct6A12 GLY 84 H -0.22 0.25 0.12 -0.55 8.43 8.03 2ct6A12 GLY 84 HA2 -0.39 0.03 0.32 -0.51 4.01 3.46 2ct6A12 GLY 84 HA3 0.08 0.10 0.49 -0.51 4.01 4.17 2ct6A12 ASP 85 H 0.04 0.16 0.14 -0.55 8.40 8.19 2ct6A12 ASP 85 HA 0.09 0.19 0.48 -0.75 4.63 4.63 2ct6A12 ASP 85 HB2 0.11 0.02 0.23 -0.04 2.71 3.02 2ct6A12 ASP 85 HB3 0.10 0.15 0.18 -0.04 2.70 3.09 2ct6A12 TYR 86 H 0.20 0.34 0.16 -0.55 8.29 8.44 2ct6A12 TYR 86 HA 0.06 0.05 0.33 -0.75 4.56 4.24 2ct6A12 TYR 86 HB2 -0.00 0.04 0.17 -0.04 3.06 3.22 2ct6A12 TYR 86 HB3 0.01 0.01 0.16 -0.04 2.98 3.13 2ct6A12 TYR 86 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 2ct6A12 TYR 86 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 2ct6A12 ASP 87 H 0.16 0.12 -0.28 -0.55 8.40 7.85 2ct6A12 ASP 87 HA -0.08 0.03 0.28 -0.75 4.63 4.11 2ct6A12 ASP 87 HB2 -0.00 -0.04 0.02 -0.04 2.71 2.65 2ct6A12 ASP 87 HB3 -0.05 0.08 -0.07 -0.04 2.70 2.61 2ct6A12 SER 88 H -0.10 0.17 -0.31 -0.55 8.46 7.68 2ct6A12 SER 88 HA -0.29 0.05 0.30 -0.75 4.49 3.80 2ct6A12 SER 88 HB2 -0.14 0.08 -0.06 -0.04 3.95 3.79 2ct6A12 SER 88 HB3 -0.82 0.06 -0.16 -0.04 3.93 2.97 2ct6A12 PHE 89 H -0.29 0.41 -0.20 -0.55 8.34 7.70 2ct6A12 PHE 89 HA -1.05 0.00 0.26 -0.75 4.62 3.08 2ct6A12 PHE 89 HB2 0.10 0.03 0.00 -0.04 3.15 3.25 2ct6A12 PHE 89 HB3 -0.27 0.14 0.16 -0.04 3.06 3.04 2ct6A12 PHE 89 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.09 2ct6A12 PHE 89 HE2 -0.25 0.02 -0.09 -0.04 7.38 7.01 2ct6A12 PHE 89 HZ -0.43 0.10 0.05 -0.04 7.32 7.00 2ct6A12 PHE 90 H -0.20 0.78 -0.14 -0.55 8.34 8.22 2ct6A12 PHE 90 HA -0.38 -0.04 0.47 -0.75 4.62 3.92 2ct6A12 PHE 90 HB2 -0.84 -0.01 0.06 -0.04 3.15 2.32 2ct6A12 PHE 90 HB3 -0.39 0.16 0.10 -0.04 3.06 2.89 2ct6A12 PHE 90 HD2 -0.13 0.02 -0.22 -0.04 7.28 6.91 2ct6A12 PHE 90 HE2 0.03 0.00 -0.03 -0.04 7.38 7.33 2ct6A12 PHE 90 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2ct6A12 GLU 91 H -0.15 0.76 -0.01 -0.55 8.60 8.66 2ct6A12 GLU 91 HA 0.01 -0.04 0.36 -0.75 4.29 3.86 2ct6A12 GLU 91 HB2 -0.18 0.15 0.20 -0.04 2.09 2.21 2ct6A12 GLU 91 HB3 -0.16 -0.04 -0.01 -0.04 1.99 1.75 2ct6A12 GLU 91 HG2 -0.04 -0.04 0.08 -0.04 2.34 2.30 2ct6A12 GLU 91 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.22 2ct6A12 SER 92 H -0.42 0.36 -0.80 -0.55 8.46 7.05 2ct6A12 SER 92 HA -0.20 0.19 0.81 -0.75 4.49 4.53 2ct6A12 SER 92 HB2 -0.57 0.24 0.02 -0.04 3.95 3.60 2ct6A12 SER 92 HB3 -0.28 -0.34 -0.23 -0.04 3.93 3.05 2ct6A12 LYS 93 H -0.58 0.67 0.27 -0.55 8.42 8.22 2ct6A12 LYS 93 HA -0.39 -0.12 0.45 -0.75 4.32 3.51 2ct6A12 LYS 93 HB2 -0.70 0.08 0.28 -0.04 1.87 1.49 2ct6A12 LYS 93 HB3 -0.44 0.02 0.03 -0.04 1.79 1.36 2ct6A12 LYS 93 HG2 -0.99 -0.10 0.09 -0.04 1.46 0.42 2ct6A12 LYS 93 HG3 -1.56 0.12 -0.00 -0.04 1.46 -0.03 2ct6A12 LYS 93 HD2 -0.09 0.01 0.02 -0.04 1.69 1.58 2ct6A12 LYS 93 HD3 -0.49 0.04 -0.01 -0.04 1.68 1.17 2ct6A12 LYS 93 HE2 0.21 -0.01 -0.03 -0.04 2.99 3.12 2ct6A12 LYS 93 HE3 -0.29 -0.04 -0.08 -0.04 2.99 2.54 2ct6A12 GLU 94 H -0.32 0.52 -0.24 -0.55 8.60 8.02 2ct6A12 GLU 94 HA -0.17 -0.00 0.31 -0.75 4.29 3.67 2ct6A12 GLU 94 HB2 -0.09 0.09 -0.04 -0.04 2.09 2.01 2ct6A12 GLU 94 HB3 -0.05 -0.01 -0.04 -0.04 1.99 1.85 2ct6A12 GLU 94 HG2 -0.10 -0.05 0.03 -0.04 2.34 2.18 2ct6A12 GLU 94 HG3 -0.08 0.17 0.01 -0.04 2.34 2.40 2ct6A12 SER 95 H -0.12 0.28 -0.32 -0.55 8.46 7.75 2ct6A12 SER 95 HA -0.05 0.13 0.75 -0.75 4.49 4.58 2ct6A12 SER 95 HB2 -0.07 0.01 0.09 -0.04 3.95 3.94 2ct6A12 SER 95 HB3 -0.05 -0.04 -0.09 -0.04 3.93 3.71 2ct6A12 ASN 96 H -0.12 0.35 0.00 -0.55 8.53 8.21 2ct6A12 ASN 96 HA -0.04 -0.07 0.38 -0.75 4.76 4.27 2ct6A12 ASN 96 HB2 0.01 0.10 -0.36 -0.04 2.88 2.59 2ct6A12 ASN 96 HB3 0.05 0.01 0.48 -0.04 2.79 3.29 2ct6A12 ASN 96 HD21 0.04 0.05 0.00 -0.04 7.03 7.09 2ct6A12 ASN 96 HD22 0.09 -0.04 0.03 -0.04 7.74 7.77 2ct6A12 THR 97 H -0.12 0.26 -0.16 -0.55 8.28 7.71 2ct6A12 THR 97 HA 0.07 0.25 0.82 -0.75 4.39 4.78 2ct6A12 THR 97 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 2ct6A12 THR 97 HG23 -0.01 0.04 -0.22 -0.04 1.22 1.00 2ct6A12 VAL 98 H -0.20 0.13 -0.19 -0.55 8.24 7.43 2ct6A12 VAL 98 HA -0.10 0.08 0.27 -0.75 4.13 3.63 2ct6A12 VAL 98 HB -0.64 0.01 0.04 -0.04 2.12 1.48 2ct6A12 VAL 98 HG13 -0.63 0.02 -0.22 -0.04 0.97 0.11 2ct6A12 VAL 98 HG23 -1.63 0.00 0.03 -0.04 0.95 -0.68 2ct6A12 PHE 99 H 0.09 0.15 -0.33 -0.55 8.34 7.69 2ct6A12 PHE 99 HA 0.06 0.08 0.30 -0.75 4.62 4.31 2ct6A12 PHE 99 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.09 2ct6A12 PHE 99 HB3 0.05 0.21 -0.05 -0.04 3.06 3.22 2ct6A12 PHE 99 HD2 0.09 0.01 0.00 -0.04 7.28 7.35 2ct6A12 PHE 99 HE2 0.11 0.05 0.01 -0.04 7.38 7.52 2ct6A12 PHE 99 HZ 0.04 0.05 0.02 -0.04 7.32 7.39 2ct6A12 SER 100 H 0.19 0.15 -0.25 -0.55 8.46 8.00 2ct6A12 SER 100 HA 0.08 -0.02 0.38 -0.75 4.49 4.19 2ct6A12 SER 100 HB2 0.08 -0.03 0.08 -0.04 3.95 4.04 2ct6A12 SER 100 HB3 0.07 0.05 -0.00 -0.04 3.93 4.01 2ct6A12 PHE 101 H 0.15 0.95 -0.04 -0.55 8.34 8.86 2ct6A12 PHE 101 HA -0.05 0.02 0.24 -0.75 4.62 4.06 2ct6A12 PHE 101 HB2 -0.12 -0.09 -0.14 -0.04 3.15 2.76 2ct6A12 PHE 101 HB3 -0.14 0.06 0.04 -0.04 3.06 2.97 2ct6A12 PHE 101 HD2 -0.11 0.01 -0.07 -0.04 7.28 7.07 2ct6A12 PHE 101 HE2 0.05 0.03 -0.30 -0.04 7.38 7.12 2ct6A12 PHE 101 HZ -0.05 0.26 -0.15 -0.04 7.32 7.34 2ct6A12 LEU 102 H -0.08 0.39 -0.57 -0.55 8.37 7.57 2ct6A12 LEU 102 HA -0.50 0.06 0.68 -0.75 4.35 3.84 2ct6A12 LEU 102 HB2 -0.08 0.06 -0.04 -0.04 1.64 1.54 2ct6A12 LEU 102 HB3 -0.17 -0.11 -0.00 -0.04 1.64 1.31 2ct6A12 LEU 102 HG -0.25 0.15 -0.09 -0.04 1.64 1.41 2ct6A12 LEU 102 HD13 -0.03 -0.03 -0.21 -0.04 0.93 0.62 2ct6A12 LEU 102 HD23 -0.40 -0.03 -0.13 -0.04 0.89 0.28 2ct6A12 GLY 103 H -0.01 0.12 -0.05 -0.55 8.43 7.95 2ct6A12 GLY 103 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 2ct6A12 GLY 103 HA3 -0.00 0.11 0.80 -0.51 4.01 4.41 2ct6A12 LEU 104 H 0.09 0.85 0.15 -0.55 8.37 8.91 2ct6A12 LEU 104 HA 0.09 0.20 0.82 -0.75 4.35 4.70 2ct6A12 LEU 104 HB2 0.32 -0.13 0.19 -0.04 1.64 1.98 2ct6A12 LEU 104 HB3 0.21 -0.03 0.14 -0.04 1.64 1.91 2ct6A12 LEU 104 HG 0.06 0.02 -0.18 -0.04 1.64 1.50 2ct6A12 LEU 104 HD13 0.09 -0.04 0.00 -0.04 0.93 0.94 2ct6A12 LEU 104 HD23 0.08 0.02 -0.10 -0.04 0.89 0.85 2ct6A12 LYS 105 H 0.05 0.49 -0.39 -0.55 8.42 8.01 2ct6A12 LYS 105 HA 0.02 0.05 0.36 -0.75 4.32 4.01 2ct6A12 LYS 105 HB2 0.06 -0.05 -0.55 -0.04 1.87 1.29 2ct6A12 LYS 105 HB3 0.03 0.02 -0.16 -0.04 1.79 1.64 2ct6A12 LYS 105 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 2ct6A12 LYS 105 HG3 -0.01 -0.16 0.10 -0.04 1.46 1.35 2ct6A12 LYS 105 HD2 -0.04 0.04 0.15 -0.04 1.69 1.80 2ct6A12 LYS 105 HD3 -0.06 0.02 0.04 -0.04 1.68 1.64 2ct6A12 LYS 105 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.84 2ct6A12 LYS 105 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.87 2ct6A12 SER 106 H 0.00 0.09 0.05 -0.55 8.46 8.06 2ct6A12 SER 106 HA 0.01 -0.03 0.39 -0.75 4.49 4.10 2ct6A12 SER 106 HB2 0.02 0.23 0.01 -0.04 3.95 4.17 2ct6A12 SER 106 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 2ct6A12 GLY 107 H 0.01 0.16 0.12 -0.55 8.43 8.18 2ct6A12 GLY 107 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 2ct6A12 GLY 107 HA3 0.02 0.26 0.62 -0.51 4.01 4.40 2ct6A12 PRO 108 HA 0.01 0.08 0.59 -0.51 4.44 4.61 2ct6A12 PRO 108 HB2 0.01 -0.09 0.11 -0.04 2.28 2.27 2ct6A12 PRO 108 HB3 0.01 0.15 0.08 -0.04 2.02 2.22 2ct6A12 PRO 108 HG2 0.02 0.10 0.14 -0.04 2.03 2.24 2ct6A12 PRO 108 HG3 0.01 0.01 0.04 -0.04 2.03 2.06 2ct6A12 PRO 108 HD2 0.02 0.18 0.13 -0.04 3.68 3.97 2ct6A12 PRO 108 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 2ct6A12 SER 109 H 0.01 0.27 0.28 -0.55 8.46 8.47 2ct6A12 SER 109 HA 0.03 0.22 0.88 -0.75 4.49 4.87 2ct6A12 SER 109 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 2ct6A12 SER 109 HB3 0.03 0.02 -0.26 -0.04 3.93 3.67 2ct6A12 SER 110 H 0.03 0.22 0.06 -0.55 8.46 8.22 2ct6A12 SER 110 HA 0.01 0.19 1.01 -0.75 4.49 4.95 2ct6A12 SER 110 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 2ct6A12 SER 110 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 2ct6A12 GLY 111 H 0.00 0.20 -0.02 -0.55 8.43 8.07 2ct6A12 GLY 111 HA2 -0.01 0.04 0.18 -0.51 4.01 3.71 2ct6A12 GLY 111 HA3 0.00 0.16 0.30 -0.51 4.01 3.97