============================================================================= 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 -1.269 8.680 0.346 -99.200 -91.000 PHE 20 1.000 15.699 13.696 -3.584 -99.200 -91.000 PHE 33 1.000 5.349 -7.839 -6.154 -99.200 -91.000 PHE 41 1.000 -1.945 -0.496 -8.334 -99.200 -91.000 TRP 55 1.040 -4.732 10.980 6.050 -99.200 -91.000 TRP6 55 1.020 -3.757 8.846 5.942 -99.200 -91.000 TYR 57 0.840 4.858 15.378 3.978 -99.200 -91.000 PHE 77 1.000 0.137 5.921 4.227 -99.200 -91.000 TYR 82 0.840 3.820 4.336 7.619 -99.200 -91.000 TYR 86 0.840 12.226 0.828 -3.070 -99.200 -91.000 PHE 89 1.000 6.498 -3.596 -3.244 -99.200 -91.000 PHE 90 1.000 14.283 -3.638 -3.069 -99.200 -91.000 PHE 99 1.000 0.280 -11.103 -3.341 -99.200 -91.000 PHE 101 1.000 4.518 -3.212 2.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct6A1 GLY 1 HA2 0.01 -0.10 0.16 -0.51 4.01 3.58 2ct6A1 GLY 1 HA3 0.01 -0.02 0.20 -0.51 4.01 3.69 2ct6A1 SER 2 H 0.01 0.02 0.05 -0.55 8.46 7.99 2ct6A1 SER 2 HA 0.01 -0.11 0.43 -0.75 4.49 4.06 2ct6A1 SER 2 HB2 0.01 0.23 0.16 -0.04 3.95 4.31 2ct6A1 SER 2 HB3 0.01 0.01 0.06 -0.04 3.93 3.96 2ct6A1 SER 3 H 0.01 -0.02 0.12 -0.55 8.46 8.03 2ct6A1 SER 3 HA 0.01 0.25 0.64 -0.75 4.49 4.64 2ct6A1 SER 3 HB2 0.00 -0.03 0.07 -0.04 3.95 3.96 2ct6A1 SER 3 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2ct6A1 GLY 4 H 0.01 0.08 0.10 -0.55 8.43 8.08 2ct6A1 GLY 4 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 2ct6A1 GLY 4 HA3 0.01 0.18 0.80 -0.51 4.01 4.49 2ct6A1 SER 5 H 0.01 0.14 0.01 -0.55 8.46 8.07 2ct6A1 SER 5 HA 0.01 0.02 0.40 -0.75 4.49 4.16 2ct6A1 SER 5 HB2 0.01 -0.05 -0.41 -0.04 3.95 3.45 2ct6A1 SER 5 HB3 0.01 0.01 -0.06 -0.04 3.93 3.84 2ct6A1 SER 6 H 0.01 0.12 0.13 -0.55 8.46 8.17 2ct6A1 SER 6 HA 0.00 0.17 0.80 -0.75 4.49 4.70 2ct6A1 SER 6 HB2 0.00 -0.04 0.08 -0.04 3.95 3.96 2ct6A1 SER 6 HB3 0.00 0.04 0.15 -0.04 3.93 4.09 2ct6A1 GLY 7 H 0.01 0.12 0.17 -0.55 8.43 8.19 2ct6A1 GLY 7 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 2ct6A1 GLY 7 HA3 0.01 0.20 0.68 -0.51 4.01 4.40 2ct6A1 MET 8 H 0.02 0.18 0.14 -0.55 8.47 8.27 2ct6A1 MET 8 HA 0.02 0.22 0.96 -0.75 4.52 4.96 2ct6A1 MET 8 HB2 0.04 -0.01 0.04 -0.04 2.15 2.17 2ct6A1 MET 8 HB3 0.04 0.00 -0.09 -0.04 2.03 1.94 2ct6A1 MET 8 HG2 0.03 0.00 -0.00 -0.04 2.63 2.62 2ct6A1 MET 8 HG3 0.03 -0.02 -0.17 -0.04 2.56 2.35 2ct6A1 MET 8 HE3 0.04 -0.03 -0.06 -0.04 2.10 2.02 2ct6A1 VAL 9 H 0.03 0.22 0.05 -0.55 8.24 7.99 2ct6A1 VAL 9 HA 0.05 0.12 0.40 -0.75 4.13 3.94 2ct6A1 VAL 9 HB 0.02 -0.00 -0.10 -0.04 2.12 1.99 2ct6A1 VAL 9 HG13 0.04 -0.04 -0.29 -0.04 0.97 0.64 2ct6A1 VAL 9 HG23 -0.00 0.05 -0.14 -0.04 0.95 0.82 2ct6A1 ILE 10 H 0.12 0.46 0.04 -0.55 8.25 8.32 2ct6A1 ILE 10 HA 0.05 0.13 0.53 -0.75 4.18 4.14 2ct6A1 ILE 10 HB 0.13 0.05 0.26 -0.04 1.89 2.29 2ct6A1 ILE 10 HG12 0.06 0.12 0.03 -0.04 1.49 1.65 2ct6A1 ILE 10 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.13 2ct6A1 ILE 10 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 2ct6A1 ILE 10 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2ct6A1 ARG 11 H 0.10 0.55 0.35 -0.55 8.46 8.91 2ct6A1 ARG 11 HA 0.18 -0.05 0.45 -0.75 4.34 4.16 2ct6A1 ARG 11 HB2 0.19 0.23 0.36 -0.04 1.90 2.64 2ct6A1 ARG 11 HB3 0.30 -0.09 0.06 -0.04 1.80 2.03 2ct6A1 ARG 11 HG2 0.07 -0.10 0.01 -0.04 1.67 1.61 2ct6A1 ARG 11 HG3 0.07 0.17 0.23 -0.04 1.67 2.10 2ct6A1 ARG 11 HD2 -0.02 0.16 0.12 -0.04 3.22 3.44 2ct6A1 ARG 11 HD3 0.01 -0.08 0.03 -0.04 3.22 3.14 2ct6A1 VAL 12 H 0.23 0.84 0.59 -0.55 8.24 9.35 2ct6A1 VAL 12 HA 0.15 0.05 0.80 -0.75 4.13 4.37 2ct6A1 VAL 12 HB 0.11 0.01 0.17 -0.04 2.12 2.37 2ct6A1 VAL 12 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 2ct6A1 VAL 12 HG23 -0.09 0.07 -0.03 -0.04 0.95 0.86 2ct6A1 PHE 13 H 0.44 0.33 -0.01 -0.55 8.34 8.55 2ct6A1 PHE 13 HA 0.11 0.22 0.65 -0.75 4.62 4.84 2ct6A1 PHE 13 HB2 0.27 -0.01 0.18 -0.04 3.15 3.54 2ct6A1 PHE 13 HB3 0.19 -0.04 -0.05 -0.04 3.06 3.13 2ct6A1 PHE 13 HD2 0.24 -0.12 -0.20 -0.04 7.28 7.16 2ct6A1 PHE 13 HE2 0.09 0.06 0.02 -0.04 7.38 7.51 2ct6A1 PHE 13 HZ -0.39 -0.01 -0.01 -0.04 7.32 6.87 2ct6A1 ILE 14 H 0.07 0.59 0.22 -0.55 8.25 8.59 2ct6A1 ILE 14 HA 0.11 0.16 0.82 -0.75 4.18 4.52 2ct6A1 ILE 14 HB 0.06 -0.02 -0.07 -0.04 1.89 1.82 2ct6A1 ILE 14 HG12 0.07 0.07 -0.19 -0.04 1.49 1.39 2ct6A1 ILE 14 HG13 0.03 -0.08 -0.18 -0.04 1.21 0.94 2ct6A1 ILE 14 HG23 0.08 0.09 -0.27 -0.04 0.93 0.79 2ct6A1 ILE 14 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 2ct6A1 ALA 15 H 0.07 0.27 -0.05 -0.55 8.40 8.14 2ct6A1 ALA 15 HA 0.02 -0.06 0.95 -0.75 4.34 4.50 2ct6A1 ALA 15 HB3 0.05 0.08 -0.08 -0.04 1.41 1.43 2ct6A1 SER 16 H 0.01 0.16 -0.11 -0.55 8.46 7.98 2ct6A1 SER 16 HA 0.01 0.05 0.25 -0.75 4.49 4.05 2ct6A1 SER 16 HB2 0.01 0.03 0.07 -0.04 3.95 4.01 2ct6A1 SER 16 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 2ct6A1 SER 17 H -0.00 -0.06 -0.85 -0.55 8.46 7.01 2ct6A1 SER 17 HA -0.01 0.17 0.96 -0.75 4.49 4.85 2ct6A1 SER 17 HB2 -0.01 -0.07 -0.11 -0.04 3.95 3.73 2ct6A1 SER 17 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 2ct6A1 SER 18 H -0.02 0.05 -0.03 -0.55 8.46 7.92 2ct6A1 SER 18 HA -0.04 0.27 1.00 -0.75 4.49 4.97 2ct6A1 SER 18 HB2 0.02 0.11 -0.00 -0.04 3.95 4.04 2ct6A1 SER 18 HB3 -0.01 -0.12 0.03 -0.04 3.93 3.78 2ct6A1 GLY 19 H -0.05 0.07 -0.04 -0.55 8.43 7.86 2ct6A1 GLY 19 HA2 -0.09 0.05 0.33 -0.51 4.01 3.80 2ct6A1 GLY 19 HA3 -0.28 0.27 0.82 -0.51 4.01 4.32 2ct6A1 PHE 20 H -0.26 0.24 -0.13 -0.55 8.34 7.63 2ct6A1 PHE 20 HA -0.01 0.13 0.59 -0.75 4.62 4.58 2ct6A1 PHE 20 HB2 -0.01 0.02 0.18 -0.04 3.15 3.30 2ct6A1 PHE 20 HB3 -0.02 -0.06 0.09 -0.04 3.06 3.02 2ct6A1 PHE 20 HD2 -0.00 0.00 -0.02 -0.04 7.28 7.22 2ct6A1 PHE 20 HE2 0.00 0.06 -0.01 -0.04 7.38 7.39 2ct6A1 PHE 20 HZ 0.00 0.05 -0.00 -0.04 7.32 7.33 2ct6A1 VAL 21 H 0.11 0.35 0.29 -0.55 8.24 8.44 2ct6A1 VAL 21 HA 0.04 0.06 0.35 -0.75 4.13 3.82 2ct6A1 VAL 21 HB 0.04 0.11 0.21 -0.04 2.12 2.44 2ct6A1 VAL 21 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 2ct6A1 VAL 21 HG23 0.02 0.01 0.05 -0.04 0.95 1.00 2ct6A1 ALA 22 H 0.04 0.11 -0.24 -0.55 8.40 7.76 2ct6A1 ALA 22 HA -0.04 0.06 0.33 -0.75 4.34 3.94 2ct6A1 ALA 22 HB3 -0.08 0.04 0.04 -0.04 1.41 1.37 2ct6A1 ILE 23 H 0.07 0.26 -0.31 -0.55 8.25 7.72 2ct6A1 ILE 23 HA -0.06 0.06 0.38 -0.75 4.18 3.80 2ct6A1 ILE 23 HB 0.10 0.17 0.12 -0.04 1.89 2.24 2ct6A1 ILE 23 HG12 0.06 0.14 0.07 -0.04 1.49 1.72 2ct6A1 ILE 23 HG13 0.13 -0.14 0.06 -0.04 1.21 1.22 2ct6A1 ILE 23 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 2ct6A1 ILE 23 HD13 0.24 -0.01 0.02 -0.04 0.88 1.09 2ct6A1 LYS 24 H 0.03 0.28 -0.22 -0.55 8.42 7.96 2ct6A1 LYS 24 HA 0.02 -0.04 0.32 -0.75 4.32 3.87 2ct6A1 LYS 24 HB2 0.02 0.08 0.23 -0.04 1.87 2.16 2ct6A1 LYS 24 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 2ct6A1 LYS 24 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.37 2ct6A1 LYS 24 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.41 2ct6A1 LYS 24 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2ct6A1 LYS 24 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 2ct6A1 LYS 24 HE2 0.01 0.05 0.03 -0.04 2.99 3.05 2ct6A1 LYS 24 HE3 0.01 -0.02 0.02 -0.04 2.99 2.97 2ct6A1 LYS 25 H -0.01 0.45 -0.04 -0.55 8.42 8.27 2ct6A1 LYS 25 HA 0.02 -0.02 0.37 -0.75 4.32 3.94 2ct6A1 LYS 25 HB2 -0.04 0.16 0.18 -0.04 1.87 2.14 2ct6A1 LYS 25 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 2ct6A1 LYS 25 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2ct6A1 LYS 25 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 2ct6A1 LYS 25 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 2ct6A1 LYS 25 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.53 2ct6A1 LYS 25 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2ct6A1 LYS 25 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 2ct6A1 LYS 26 H -0.11 0.58 -0.15 -0.55 8.42 8.18 2ct6A1 LYS 26 HA 0.03 -0.03 0.39 -0.75 4.32 3.95 2ct6A1 LYS 26 HB2 -0.17 0.23 0.25 -0.04 1.87 2.14 2ct6A1 LYS 26 HB3 -0.18 -0.11 0.11 -0.04 1.79 1.58 2ct6A1 LYS 26 HG2 -2.07 -0.05 0.04 -0.04 1.46 -0.66 2ct6A1 LYS 26 HG3 -0.49 0.13 0.07 -0.04 1.46 1.13 2ct6A1 LYS 26 HD2 -0.32 0.02 -0.03 -0.04 1.69 1.32 2ct6A1 LYS 26 HD3 -0.77 -0.06 0.03 -0.04 1.68 0.84 2ct6A1 LYS 26 HE2 -0.73 0.00 -0.04 -0.04 2.99 2.18 2ct6A1 LYS 26 HE3 -0.35 -0.04 -0.12 -0.04 2.99 2.44 2ct6A1 GLN 27 H 0.00 0.68 -0.07 -0.55 8.47 8.54 2ct6A1 GLN 27 HA 0.01 -0.06 0.39 -0.75 4.36 3.95 2ct6A1 GLN 27 HB2 0.02 0.22 0.19 -0.04 2.15 2.54 2ct6A1 GLN 27 HB3 0.03 -0.10 0.00 -0.04 2.02 1.91 2ct6A1 GLN 27 HG2 0.07 -0.01 0.07 -0.04 2.40 2.49 2ct6A1 GLN 27 HG3 0.04 0.12 0.00 -0.04 2.39 2.51 2ct6A1 GLN 27 HE21 0.04 0.07 -0.07 -0.04 6.97 6.98 2ct6A1 GLN 27 HE22 0.04 -0.05 -0.21 -0.04 7.69 7.43 2ct6A1 GLN 28 H 0.02 0.54 -0.27 -0.55 8.47 8.21 2ct6A1 GLN 28 HA 0.01 -0.02 0.49 -0.75 4.36 4.09 2ct6A1 GLN 28 HB2 0.04 0.18 0.28 -0.04 2.15 2.61 2ct6A1 GLN 28 HB3 0.04 -0.05 0.02 -0.04 2.02 1.99 2ct6A1 GLN 28 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 2ct6A1 GLN 28 HG3 0.03 0.05 -0.05 -0.04 2.39 2.38 2ct6A1 GLN 28 HE21 0.02 -0.01 -0.13 -0.04 6.97 6.80 2ct6A1 GLN 28 HE22 0.02 -0.02 -0.09 -0.04 7.69 7.56 2ct6A1 ASP 29 H 0.08 0.62 0.16 -0.55 8.40 8.71 2ct6A1 ASP 29 HA 0.12 -0.03 0.30 -0.75 4.63 4.27 2ct6A1 ASP 29 HB2 0.22 0.07 0.12 -0.04 2.71 3.08 2ct6A1 ASP 29 HB3 0.27 0.03 -0.06 -0.04 2.70 2.91 2ct6A1 VAL 30 H -0.08 0.32 -0.98 -0.55 8.24 6.96 2ct6A1 VAL 30 HA -1.01 0.01 0.44 -0.75 4.13 2.81 2ct6A1 VAL 30 HB -0.21 0.23 0.20 -0.04 2.12 2.30 2ct6A1 VAL 30 HG13 -0.43 -0.04 -0.07 -0.04 0.97 0.39 2ct6A1 VAL 30 HG23 -0.27 -0.04 -0.04 -0.04 0.95 0.56 2ct6A1 VAL 31 H -0.22 0.49 0.20 -0.55 8.24 8.16 2ct6A1 VAL 31 HA -0.93 -0.00 0.37 -0.75 4.13 2.81 2ct6A1 VAL 31 HB -0.22 -0.04 0.04 -0.04 2.12 1.86 2ct6A1 VAL 31 HG13 -0.10 0.03 0.09 -0.04 0.97 0.94 2ct6A1 VAL 31 HG23 0.02 0.01 0.03 -0.04 0.95 0.98 2ct6A1 ARG 32 H -0.04 0.89 -0.08 -0.55 8.46 8.69 2ct6A1 ARG 32 HA 0.05 -0.03 0.27 -0.75 4.34 3.88 2ct6A1 ARG 32 HB2 0.09 0.03 -0.13 -0.04 1.90 1.84 2ct6A1 ARG 32 HB3 0.07 -0.02 -0.10 -0.04 1.80 1.71 2ct6A1 ARG 32 HG2 0.04 -0.04 -0.03 -0.04 1.67 1.60 2ct6A1 ARG 32 HG3 0.05 -0.15 -0.46 -0.04 1.67 1.06 2ct6A1 ARG 32 HD2 0.05 0.01 -0.07 -0.04 3.22 3.18 2ct6A1 ARG 32 HD3 0.05 0.00 -0.04 -0.04 3.22 3.20 2ct6A1 PHE 33 H 0.19 0.54 -0.29 -0.55 8.34 8.22 2ct6A1 PHE 33 HA 0.05 -0.03 0.34 -0.75 4.62 4.23 2ct6A1 PHE 33 HB2 0.23 0.25 0.26 -0.04 3.15 3.85 2ct6A1 PHE 33 HB3 0.15 0.10 0.18 -0.04 3.06 3.46 2ct6A1 PHE 33 HD2 0.06 0.01 -0.10 -0.04 7.28 7.21 2ct6A1 PHE 33 HE2 -0.11 -0.02 -0.04 -0.04 7.38 7.17 2ct6A1 PHE 33 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 2ct6A1 LEU 34 H 0.03 0.48 -0.14 -0.55 8.37 8.20 2ct6A1 LEU 34 HA 0.02 -0.01 0.34 -0.75 4.35 3.95 2ct6A1 LEU 34 HB2 -0.55 0.08 0.10 -0.04 1.64 1.23 2ct6A1 LEU 34 HB3 0.15 0.02 -0.11 -0.04 1.64 1.66 2ct6A1 LEU 34 HG -0.17 0.25 0.01 -0.04 1.64 1.68 2ct6A1 LEU 34 HD13 -0.72 -0.03 -0.12 -0.04 0.93 0.02 2ct6A1 LEU 34 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 2ct6A1 GLU 35 H 0.09 0.85 -0.01 -0.55 8.60 8.98 2ct6A1 GLU 35 HA 0.21 0.03 0.41 -0.75 4.29 4.18 2ct6A1 GLU 35 HB2 0.11 0.10 0.15 -0.04 2.09 2.40 2ct6A1 GLU 35 HB3 0.11 -0.05 -0.00 -0.04 1.99 2.00 2ct6A1 GLU 35 HG2 0.55 0.08 -0.02 -0.04 2.34 2.90 2ct6A1 GLU 35 HG3 0.25 -0.09 -0.07 -0.04 2.34 2.40 2ct6A1 ALA 36 H 0.01 0.93 0.03 -0.55 8.40 8.82 2ct6A1 ALA 36 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 2ct6A1 ALA 36 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2ct6A1 ASN 37 H -0.08 0.32 -0.61 -0.55 8.53 7.61 2ct6A1 ASN 37 HA -0.06 0.10 0.80 -0.75 4.76 4.85 2ct6A1 ASN 37 HB2 -0.20 0.06 0.11 -0.04 2.88 2.81 2ct6A1 ASN 37 HB3 -0.02 -0.11 0.10 -0.04 2.79 2.72 2ct6A1 ASN 37 HD21 -1.00 0.75 0.06 -0.04 7.03 6.79 2ct6A1 ASN 37 HD22 -1.93 -0.13 -0.05 -0.04 7.74 5.60 2ct6A1 LYS 38 H 0.03 0.39 -0.42 -0.55 8.42 7.87 2ct6A1 LYS 38 HA 0.06 0.00 0.36 -0.75 4.32 3.99 2ct6A1 LYS 38 HB2 0.05 0.07 -0.19 -0.04 1.87 1.75 2ct6A1 LYS 38 HB3 0.04 -0.09 0.19 -0.04 1.79 1.89 2ct6A1 LYS 38 HG2 0.03 0.22 0.03 -0.04 1.46 1.70 2ct6A1 LYS 38 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.33 2ct6A1 LYS 38 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 2ct6A1 LYS 38 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 2ct6A1 LYS 38 HE2 0.01 -0.05 0.01 -0.04 2.99 2.93 2ct6A1 LYS 38 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2ct6A1 ILE 39 H 0.11 0.89 -0.13 -0.55 8.25 8.57 2ct6A1 ILE 39 HA 0.10 0.13 0.77 -0.75 4.18 4.43 2ct6A1 ILE 39 HB 0.06 -0.13 0.05 -0.04 1.89 1.83 2ct6A1 ILE 39 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.44 2ct6A1 ILE 39 HG13 0.02 0.29 -0.24 -0.04 1.21 1.24 2ct6A1 ILE 39 HG23 0.04 -0.05 -0.07 -0.04 0.93 0.81 2ct6A1 ILE 39 HD13 -0.81 -0.03 -0.08 -0.04 0.88 -0.08 2ct6A1 GLU 40 H 0.10 0.12 0.13 -0.55 8.60 8.41 2ct6A1 GLU 40 HA -0.00 0.13 0.57 -0.75 4.29 4.23 2ct6A1 GLU 40 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 2ct6A1 GLU 40 HB3 0.04 0.04 0.12 -0.04 1.99 2.14 2ct6A1 GLU 40 HG2 0.07 -0.13 0.02 -0.04 2.34 2.26 2ct6A1 GLU 40 HG3 0.04 0.06 -0.20 -0.04 2.34 2.19 2ct6A1 PHE 41 H -0.23 0.36 0.25 -0.55 8.34 8.16 2ct6A1 PHE 41 HA 0.01 -0.20 0.33 -0.75 4.62 4.01 2ct6A1 PHE 41 HB2 0.01 0.27 0.20 -0.04 3.15 3.58 2ct6A1 PHE 41 HB3 0.00 0.16 -0.35 -0.04 3.06 2.83 2ct6A1 PHE 41 HD2 0.01 0.09 -0.36 -0.04 7.28 6.98 2ct6A1 PHE 41 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.21 2ct6A1 PHE 41 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 2ct6A1 GLU 42 H 0.34 0.44 0.03 -0.55 8.60 8.86 2ct6A1 GLU 42 HA -0.03 0.16 0.69 -0.75 4.29 4.36 2ct6A1 GLU 42 HB2 0.01 0.02 -0.03 -0.04 2.09 2.05 2ct6A1 GLU 42 HB3 -0.01 0.11 -0.25 -0.04 1.99 1.80 2ct6A1 GLU 42 HG2 0.09 -0.03 -0.20 -0.04 2.34 2.16 2ct6A1 GLU 42 HG3 0.12 -0.11 -0.12 -0.04 2.34 2.19 2ct6A1 GLU 43 H 0.10 0.19 0.09 -0.55 8.60 8.44 2ct6A1 GLU 43 HA 0.17 0.39 0.92 -0.75 4.29 5.02 2ct6A1 GLU 43 HB2 0.10 -0.01 0.20 -0.04 2.09 2.35 2ct6A1 GLU 43 HB3 0.08 -0.05 0.06 -0.04 1.99 2.04 2ct6A1 GLU 43 HG2 0.12 -0.00 -0.02 -0.04 2.34 2.40 2ct6A1 GLU 43 HG3 0.25 0.03 -0.09 -0.04 2.34 2.49 2ct6A1 VAL 44 H 0.15 0.50 -0.03 -0.55 8.24 8.31 2ct6A1 VAL 44 HA -0.08 0.06 0.45 -0.75 4.13 3.80 2ct6A1 VAL 44 HB -0.03 -0.00 -0.10 -0.04 2.12 1.94 2ct6A1 VAL 44 HG13 -0.78 -0.00 -0.16 -0.04 0.97 -0.01 2ct6A1 VAL 44 HG23 0.07 0.02 -0.13 -0.04 0.95 0.86 2ct6A1 ASP 45 H -0.06 0.30 0.29 -0.55 8.40 8.38 2ct6A1 ASP 45 HA -0.03 0.16 0.54 -0.75 4.63 4.55 2ct6A1 ASP 45 HB2 -0.03 0.15 0.21 -0.04 2.71 3.00 2ct6A1 ASP 45 HB3 -0.05 -0.01 0.29 -0.04 2.70 2.89 2ct6A1 ILE 46 H -0.08 0.49 0.49 -0.55 8.25 8.59 2ct6A1 ILE 46 HA -0.20 0.09 0.36 -0.75 4.18 3.68 2ct6A1 ILE 46 HB -0.03 0.00 -0.03 -0.04 1.89 1.79 2ct6A1 ILE 46 HG12 0.06 -0.02 -0.52 -0.04 1.49 0.96 2ct6A1 ILE 46 HG13 0.02 -0.03 -0.27 -0.04 1.21 0.90 2ct6A1 ILE 46 HG23 -0.26 0.05 -0.10 -0.04 0.93 0.58 2ct6A1 ILE 46 HD13 0.21 0.02 -0.19 -0.04 0.88 0.88 2ct6A1 THR 47 H -0.03 0.10 -0.04 -0.55 8.28 7.76 2ct6A1 THR 47 HA -0.03 0.19 0.35 -0.75 4.39 4.14 2ct6A1 THR 47 HB -0.01 -0.20 0.15 -0.04 4.32 4.22 2ct6A1 THR 47 HG23 -0.02 0.05 -0.21 -0.04 1.22 1.00 2ct6A1 MET 48 H -0.04 -0.01 -0.25 -0.55 8.47 7.62 2ct6A1 MET 48 HA -0.03 0.08 0.41 -0.75 4.52 4.23 2ct6A1 MET 48 HB2 -0.05 0.03 0.17 -0.04 2.15 2.27 2ct6A1 MET 48 HB3 -0.04 0.03 -0.02 -0.04 2.03 1.96 2ct6A1 MET 48 HG2 -0.02 -0.11 0.02 -0.04 2.63 2.47 2ct6A1 MET 48 HG3 -0.03 0.02 0.04 -0.04 2.56 2.55 2ct6A1 MET 48 HE3 -0.02 -0.02 -0.09 -0.04 2.10 1.93 2ct6A1 SER 49 H -0.08 0.51 -0.06 -0.55 8.46 8.28 2ct6A1 SER 49 HA -0.06 0.14 0.84 -0.75 4.49 4.66 2ct6A1 SER 49 HB2 -0.13 0.05 0.13 -0.04 3.95 3.96 2ct6A1 SER 49 HB3 -0.09 -0.13 0.03 -0.04 3.93 3.69 2ct6A1 GLU 50 H -0.05 0.23 0.12 -0.55 8.60 8.35 2ct6A1 GLU 50 HA -0.07 0.22 0.35 -0.75 4.29 4.02 2ct6A1 GLU 50 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 2ct6A1 GLU 50 HB3 -0.04 -0.08 0.15 -0.04 1.99 1.97 2ct6A1 GLU 50 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.10 2ct6A1 GLU 50 HG3 -0.09 -0.02 0.01 -0.04 2.34 2.20 2ct6A1 GLU 51 H -0.04 0.10 -0.11 -0.55 8.60 8.00 2ct6A1 GLU 51 HA 0.00 0.07 0.31 -0.75 4.29 3.92 2ct6A1 GLU 51 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 2ct6A1 GLU 51 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.90 2ct6A1 GLU 51 HG2 0.05 0.00 0.01 -0.04 2.34 2.36 2ct6A1 GLU 51 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 2ct6A1 GLN 52 H -0.09 0.06 -0.28 -0.55 8.47 7.62 2ct6A1 GLN 52 HA -0.10 0.02 0.27 -0.75 4.36 3.79 2ct6A1 GLN 52 HB2 -0.24 0.26 0.05 -0.04 2.15 2.17 2ct6A1 GLN 52 HB3 -0.66 -0.03 -0.11 -0.04 2.02 1.18 2ct6A1 GLN 52 HG2 -0.16 -0.09 0.01 -0.04 2.40 2.12 2ct6A1 GLN 52 HG3 -0.24 -0.02 -0.09 -0.04 2.39 2.00 2ct6A1 GLN 52 HE21 -0.14 -0.10 -0.07 -0.04 6.97 6.61 2ct6A1 GLN 52 HE22 -0.23 0.06 -0.05 -0.04 7.69 7.43 2ct6A1 ARG 53 H -0.09 0.44 -0.25 -0.55 8.46 8.01 2ct6A1 ARG 53 HA 0.12 -0.04 0.40 -0.75 4.34 4.06 2ct6A1 ARG 53 HB2 -0.09 0.14 0.10 -0.04 1.90 2.00 2ct6A1 ARG 53 HB3 -0.21 0.05 0.13 -0.04 1.80 1.73 2ct6A1 ARG 53 HG2 -0.63 0.03 -0.12 -0.04 1.67 0.90 2ct6A1 ARG 53 HG3 0.06 -0.08 -0.03 -0.04 1.67 1.58 2ct6A1 ARG 53 HD2 0.05 -0.07 -0.10 -0.04 3.22 3.06 2ct6A1 ARG 53 HD3 -0.06 0.06 -0.17 -0.04 3.22 3.01 2ct6A1 GLN 54 H -0.09 0.63 0.10 -0.55 8.47 8.56 2ct6A1 GLN 54 HA -0.21 -0.01 0.32 -0.75 4.36 3.70 2ct6A1 GLN 54 HB2 0.01 0.01 0.14 -0.04 2.15 2.27 2ct6A1 GLN 54 HB3 0.00 -0.02 -0.03 -0.04 2.02 1.93 2ct6A1 GLN 54 HG2 -0.10 0.07 -0.06 -0.04 2.40 2.27 2ct6A1 GLN 54 HG3 -0.04 -0.06 -0.05 -0.04 2.39 2.20 2ct6A1 GLN 54 HE21 -0.27 0.01 -0.03 -0.04 6.97 6.64 2ct6A1 GLN 54 HE22 -0.27 0.01 -0.03 -0.04 7.69 7.35 2ct6A1 TRP 55 H 0.24 0.83 -0.23 -0.55 7.97 8.26 2ct6A1 TRP 55 HA -0.01 -0.01 0.31 -0.75 4.62 4.16 2ct6A1 TRP 55 HB2 -0.00 -0.07 -0.03 -0.04 3.23 3.09 2ct6A1 TRP 55 HB3 0.09 0.15 0.10 -0.04 3.23 3.53 2ct6A1 TRP 55 HD1 -0.02 -0.05 -0.04 -0.04 7.22 7.07 2ct6A1 TRP 55 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 2ct6A1 TRP 55 HE3 -0.26 0.05 -0.23 -0.04 7.59 7.11 2ct6A1 TRP 55 HZ2 -0.09 0.00 0.00 -0.04 7.44 7.32 2ct6A1 TRP 55 HZ3 -2.09 0.02 -0.12 -0.04 7.13 4.90 2ct6A1 TRP 55 HH2 -0.31 -0.01 -0.19 -0.04 7.19 6.64 2ct6A1 MET 56 H 0.59 0.51 -0.03 -0.55 8.47 8.99 2ct6A1 MET 56 HA 0.06 0.01 0.32 -0.75 4.52 4.15 2ct6A1 MET 56 HB2 0.82 -0.02 0.14 -0.04 2.15 3.05 2ct6A1 MET 56 HB3 0.54 0.16 0.16 -0.04 2.03 2.85 2ct6A1 MET 56 HG2 0.52 0.03 -0.08 -0.04 2.63 3.06 2ct6A1 MET 56 HG3 0.60 -0.10 -0.08 -0.04 2.56 2.94 2ct6A1 MET 56 HE3 0.53 0.05 -0.19 -0.04 2.10 2.45 2ct6A1 TYR 57 H 0.41 0.59 -0.19 -0.55 8.29 8.55 2ct6A1 TYR 57 HA -0.01 0.00 0.35 -0.75 4.56 4.15 2ct6A1 TYR 57 HB2 0.02 0.23 0.14 -0.04 3.06 3.40 2ct6A1 TYR 57 HB3 -0.01 -0.08 0.06 -0.04 2.98 2.91 2ct6A1 TYR 57 HD2 0.06 -0.05 -0.01 -0.04 7.15 7.11 2ct6A1 TYR 57 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.84 2ct6A1 LYS 58 H -0.10 0.64 -0.70 -0.55 8.42 7.70 2ct6A1 LYS 58 HA -0.13 0.07 0.84 -0.75 4.32 4.35 2ct6A1 LYS 58 HB2 -0.44 0.12 0.15 -0.04 1.87 1.66 2ct6A1 LYS 58 HB3 -0.25 -0.13 0.13 -0.04 1.79 1.50 2ct6A1 LYS 58 HG2 -0.03 -0.03 -0.21 -0.04 1.46 1.15 2ct6A1 LYS 58 HG3 -0.06 0.14 -0.07 -0.04 1.46 1.43 2ct6A1 LYS 58 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.50 2ct6A1 LYS 58 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.55 2ct6A1 LYS 58 HE2 -0.00 0.01 -0.11 -0.04 2.99 2.85 2ct6A1 LYS 58 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2ct6A1 ASN 59 H -0.34 0.61 -0.08 -0.55 8.53 8.17 2ct6A1 ASN 59 HA -0.40 0.14 0.94 -0.75 4.76 4.69 2ct6A1 ASN 59 HB2 -0.79 -0.01 0.12 -0.04 2.88 2.16 2ct6A1 ASN 59 HB3 -0.40 -0.09 0.15 -0.04 2.79 2.41 2ct6A1 ASN 59 HD21 -1.12 0.28 -0.17 -0.04 7.03 5.98 2ct6A1 ASN 59 HD22 -2.21 -0.11 -0.17 -0.04 7.74 5.21 2ct6A1 VAL 60 H -0.22 0.25 -0.44 -0.55 8.24 7.27 2ct6A1 VAL 60 HA -0.60 0.06 0.60 -0.75 4.13 3.44 2ct6A1 VAL 60 HB -0.13 0.02 -0.03 -0.04 2.12 1.94 2ct6A1 VAL 60 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.74 2ct6A1 VAL 60 HG23 -0.23 0.00 -0.26 -0.04 0.95 0.41 2ct6A1 PRO 61 HA -0.04 0.21 0.54 -0.51 4.44 4.64 2ct6A1 PRO 61 HB2 0.03 -0.17 0.09 -0.04 2.28 2.19 2ct6A1 PRO 61 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 2ct6A1 PRO 61 HG2 0.14 -0.03 0.00 -0.04 2.03 2.11 2ct6A1 PRO 61 HG3 0.11 0.10 0.03 -0.04 2.03 2.23 2ct6A1 PRO 61 HD2 0.13 0.08 0.14 -0.04 3.68 3.98 2ct6A1 PRO 61 HD3 -0.11 0.21 0.04 -0.04 3.65 3.74 2ct6A1 PRO 62 HA -0.02 0.20 0.56 -0.51 4.44 4.67 2ct6A1 PRO 62 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2ct6A1 PRO 62 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 2ct6A1 PRO 62 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2ct6A1 PRO 62 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 2ct6A1 PRO 62 HD2 -0.00 0.04 0.25 -0.04 3.68 3.93 2ct6A1 PRO 62 HD3 -0.02 0.21 0.25 -0.04 3.65 4.05 2ct6A1 GLU 63 H 0.01 0.11 -0.07 -0.55 8.60 8.10 2ct6A1 GLU 63 HA 0.01 0.14 0.42 -0.75 4.29 4.10 2ct6A1 GLU 63 HB2 0.01 0.02 0.08 -0.04 2.09 2.17 2ct6A1 GLU 63 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 2ct6A1 GLU 63 HG2 0.05 -0.09 -0.14 -0.04 2.34 2.12 2ct6A1 GLU 63 HG3 0.03 0.04 -0.34 -0.04 2.34 2.04 2ct6A1 LYS 64 H 0.04 0.01 -0.69 -0.55 8.42 7.23 2ct6A1 LYS 64 HA 0.06 0.14 0.72 -0.75 4.32 4.49 2ct6A1 LYS 64 HB2 0.19 0.10 -0.01 -0.04 1.87 2.12 2ct6A1 LYS 64 HB3 0.23 -0.07 -0.00 -0.04 1.79 1.90 2ct6A1 LYS 64 HG2 0.11 -0.13 -0.23 -0.04 1.46 1.17 2ct6A1 LYS 64 HG3 0.29 0.04 -0.04 -0.04 1.46 1.71 2ct6A1 LYS 64 HD2 0.03 -0.07 -0.00 -0.04 1.69 1.62 2ct6A1 LYS 64 HD3 0.03 0.08 -0.13 -0.04 1.68 1.62 2ct6A1 LYS 64 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 2ct6A1 LYS 64 HE3 -0.07 0.05 -0.02 -0.04 2.99 2.91 2ct6A1 LYS 65 H 0.02 0.11 -0.18 -0.55 8.42 7.81 2ct6A1 LYS 65 HA 0.01 -0.05 0.31 -0.75 4.32 3.84 2ct6A1 LYS 65 HB2 -0.01 0.06 0.19 -0.04 1.87 2.06 2ct6A1 LYS 65 HB3 -0.02 0.14 -0.06 -0.04 1.79 1.80 2ct6A1 LYS 65 HG2 -0.09 -0.06 -0.07 -0.04 1.46 1.20 2ct6A1 LYS 65 HG3 -0.05 0.21 -0.07 -0.04 1.46 1.51 2ct6A1 LYS 65 HD2 -0.05 -0.11 -0.01 -0.04 1.69 1.48 2ct6A1 LYS 65 HD3 -0.09 0.09 -0.19 -0.04 1.68 1.45 2ct6A1 LYS 65 HE2 -0.12 0.09 -0.06 -0.04 2.99 2.87 2ct6A1 LYS 65 HE3 -0.06 -0.08 -0.34 -0.04 2.99 2.46 2ct6A1 PRO 66 HA 0.02 0.13 0.49 -0.51 4.44 4.57 2ct6A1 PRO 66 HB2 0.03 -0.06 0.06 -0.04 2.28 2.27 2ct6A1 PRO 66 HB3 0.05 -0.05 0.14 -0.04 2.02 2.12 2ct6A1 PRO 66 HG2 0.06 -0.12 0.12 -0.04 2.03 2.05 2ct6A1 PRO 66 HG3 0.07 0.09 0.13 -0.04 2.03 2.28 2ct6A1 PRO 66 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 2ct6A1 PRO 66 HD3 0.05 0.14 0.15 -0.04 3.65 3.95 2ct6A1 THR 67 H -0.00 0.03 0.11 -0.55 8.28 7.87 2ct6A1 THR 67 HA -0.02 -0.04 0.38 -0.75 4.39 3.95 2ct6A1 THR 67 HB 0.03 0.10 -0.13 -0.04 4.32 4.28 2ct6A1 THR 67 HG23 -0.03 -0.00 0.02 -0.04 1.22 1.17 2ct6A1 GLN 68 H 0.03 0.18 0.23 -0.55 8.47 8.35 2ct6A1 GLN 68 HA 0.00 0.14 0.48 -0.75 4.36 4.23 2ct6A1 GLN 68 HB2 0.00 -0.05 0.07 -0.04 2.15 2.14 2ct6A1 GLN 68 HB3 0.00 0.10 -0.19 -0.04 2.02 1.89 2ct6A1 GLN 68 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 2ct6A1 GLN 68 HG3 0.03 -0.01 -0.17 -0.04 2.39 2.19 2ct6A1 GLN 68 HE21 -0.01 -0.03 -0.20 -0.04 6.97 6.69 2ct6A1 GLN 68 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.56 2ct6A1 GLY 69 H -0.01 0.11 0.12 -0.55 8.43 8.10 2ct6A1 GLY 69 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 2ct6A1 GLY 69 HA3 0.00 0.06 0.68 -0.51 4.01 4.24 2ct6A1 ASN 70 H -0.04 0.00 0.14 -0.55 8.53 8.08 2ct6A1 ASN 70 HA -0.26 0.07 0.32 -0.75 4.76 4.13 2ct6A1 ASN 70 HB2 -0.07 -0.04 -0.03 -0.04 2.88 2.70 2ct6A1 ASN 70 HB3 -0.87 0.09 0.07 -0.04 2.79 2.05 2ct6A1 ASN 70 HD21 0.13 0.01 0.03 -0.04 7.03 7.15 2ct6A1 ASN 70 HD22 0.10 -0.03 0.04 -0.04 7.74 7.81 2ct6A1 PRO 71 HA -0.06 0.11 0.56 -0.51 4.44 4.53 2ct6A1 PRO 71 HB2 0.00 -0.00 -0.13 -0.04 2.28 2.10 2ct6A1 PRO 71 HB3 -0.07 0.04 0.02 -0.04 2.02 1.98 2ct6A1 PRO 71 HG2 -0.31 -0.04 -0.05 -0.04 2.03 1.58 2ct6A1 PRO 71 HG3 -0.22 0.18 0.04 -0.04 2.03 1.98 2ct6A1 PRO 71 HD2 -1.76 0.02 0.19 -0.04 3.68 2.09 2ct6A1 PRO 71 HD3 -0.47 0.14 0.21 -0.04 3.65 3.49 2ct6A1 LEU 72 H 0.05 0.16 0.17 -0.55 8.37 8.21 2ct6A1 LEU 72 HA 0.16 0.18 0.86 -0.75 4.35 4.80 2ct6A1 LEU 72 HB2 0.11 -0.03 0.03 -0.04 1.64 1.70 2ct6A1 LEU 72 HB3 0.13 -0.05 0.07 -0.04 1.64 1.76 2ct6A1 LEU 72 HG 0.07 0.20 -0.37 -0.04 1.64 1.50 2ct6A1 LEU 72 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.02 2ct6A1 LEU 72 HD23 0.10 0.00 -0.09 -0.04 0.89 0.86 2ct6A1 PRO 73 HA 0.17 0.12 0.15 -0.51 4.44 4.36 2ct6A1 PRO 73 HB2 0.12 0.01 0.06 -0.04 2.28 2.43 2ct6A1 PRO 73 HB3 0.20 0.10 -0.09 -0.04 2.02 2.19 2ct6A1 PRO 73 HG2 0.10 -0.05 -0.01 -0.04 2.03 2.03 2ct6A1 PRO 73 HG3 0.14 -0.01 -0.08 -0.04 2.03 2.04 2ct6A1 PRO 73 HD2 0.12 0.06 0.14 -0.04 3.68 3.97 2ct6A1 PRO 73 HD3 0.18 0.23 0.14 -0.04 3.65 4.15 2ct6A1 PRO 74 HA 0.13 0.22 0.45 -0.51 4.44 4.74 2ct6A1 PRO 74 HB2 0.05 0.00 -0.00 -0.04 2.28 2.28 2ct6A1 PRO 74 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2ct6A1 PRO 74 HG2 0.16 -0.04 0.02 -0.04 2.03 2.12 2ct6A1 PRO 74 HG3 0.07 0.05 -0.40 -0.04 2.03 1.71 2ct6A1 PRO 74 HD2 0.13 -0.06 0.31 -0.04 3.68 4.01 2ct6A1 PRO 74 HD3 0.03 0.18 0.33 -0.04 3.65 4.15 2ct6A1 GLN 75 H 0.17 0.27 0.09 -0.55 8.47 8.45 2ct6A1 GLN 75 HA 0.01 0.15 0.77 -0.75 4.36 4.54 2ct6A1 GLN 75 HB2 0.31 -0.09 0.06 -0.04 2.15 2.39 2ct6A1 GLN 75 HB3 0.05 0.12 0.03 -0.04 2.02 2.18 2ct6A1 GLN 75 HG2 0.16 0.14 -0.68 -0.04 2.40 1.97 2ct6A1 GLN 75 HG3 0.26 -0.04 -0.45 -0.04 2.39 2.12 2ct6A1 GLN 75 HE21 0.13 0.41 -0.03 -0.04 6.97 7.44 2ct6A1 GLN 75 HE22 0.13 -0.02 -0.05 -0.04 7.69 7.71 2ct6A1 ILE 76 H -0.05 0.18 -0.01 -0.55 8.25 7.81 2ct6A1 ILE 76 HA -0.04 0.02 0.44 -0.75 4.18 3.84 2ct6A1 ILE 76 HB -0.11 0.14 0.13 -0.04 1.89 2.00 2ct6A1 ILE 76 HG12 -0.14 0.03 -0.04 -0.04 1.49 1.31 2ct6A1 ILE 76 HG13 -0.07 -0.13 0.02 -0.04 1.21 0.99 2ct6A1 ILE 76 HG23 -0.23 0.01 -0.12 -0.04 0.93 0.54 2ct6A1 ILE 76 HD13 0.07 0.09 -0.03 -0.04 0.88 0.96 2ct6A1 PHE 77 H 0.05 0.38 0.10 -0.55 8.34 8.32 2ct6A1 PHE 77 HA 0.01 0.04 0.83 -0.75 4.62 4.75 2ct6A1 PHE 77 HB2 -0.27 0.09 0.17 -0.04 3.15 3.10 2ct6A1 PHE 77 HB3 -0.06 -0.02 -0.12 -0.04 3.06 2.82 2ct6A1 PHE 77 HD2 -0.49 0.00 -0.16 -0.04 7.28 6.58 2ct6A1 PHE 77 HE2 -0.06 -0.04 -0.00 -0.04 7.38 7.24 2ct6A1 PHE 77 HZ -0.24 0.20 -0.01 -0.04 7.32 7.24 2ct6A1 ASN 78 H 0.08 0.40 0.17 -0.55 8.53 8.62 2ct6A1 ASN 78 HA 0.05 0.05 0.77 -0.75 4.76 4.87 2ct6A1 ASN 78 HB2 -0.05 0.09 0.20 -0.04 2.88 3.08 2ct6A1 ASN 78 HB3 0.02 -0.00 0.29 -0.04 2.79 3.06 2ct6A1 ASN 78 HD21 -0.03 0.34 -0.02 -0.04 7.03 7.27 2ct6A1 ASN 78 HD22 0.02 -0.10 -0.13 -0.04 7.74 7.48 2ct6A1 GLY 79 H 0.05 0.31 0.30 -0.55 8.43 8.55 2ct6A1 GLY 79 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 2ct6A1 GLY 79 HA3 0.04 0.05 0.55 -0.51 4.01 4.15 2ct6A1 ASP 80 H 0.11 0.26 0.31 -0.55 8.40 8.53 2ct6A1 ASP 80 HA 0.17 0.19 0.73 -0.75 4.63 4.97 2ct6A1 ASP 80 HB2 0.28 0.01 0.15 -0.04 2.71 3.10 2ct6A1 ASP 80 HB3 0.10 -0.00 -0.09 -0.04 2.70 2.67 2ct6A1 ARG 81 H 0.19 0.45 0.03 -0.55 8.46 8.57 2ct6A1 ARG 81 HA 0.22 0.18 0.97 -0.75 4.34 4.96 2ct6A1 ARG 81 HB2 0.11 0.00 0.16 -0.04 1.90 2.13 2ct6A1 ARG 81 HB3 0.10 0.03 -0.02 -0.04 1.80 1.88 2ct6A1 ARG 81 HG2 0.12 0.02 0.05 -0.04 1.67 1.82 2ct6A1 ARG 81 HG3 0.10 -0.03 0.01 -0.04 1.67 1.71 2ct6A1 ARG 81 HD2 0.05 0.02 -0.01 -0.04 3.22 3.25 2ct6A1 ARG 81 HD3 0.06 0.04 -0.03 -0.04 3.22 3.25 2ct6A1 TYR 82 H 0.36 0.16 0.11 -0.55 8.29 8.37 2ct6A1 TYR 82 HA 0.30 0.04 0.46 -0.75 4.56 4.61 2ct6A1 TYR 82 HB2 0.25 0.05 0.13 -0.04 3.06 3.45 2ct6A1 TYR 82 HB3 0.10 -0.04 0.19 -0.04 2.98 3.19 2ct6A1 TYR 82 HD2 -0.28 -0.02 -0.01 -0.04 7.15 6.79 2ct6A1 TYR 82 HE2 -0.13 -0.09 -0.05 -0.04 6.85 6.54 2ct6A1 CYS 83 H -0.15 0.22 0.30 -0.55 8.50 8.33 2ct6A1 CYS 83 HA -0.18 0.15 0.47 -0.75 4.58 4.27 2ct6A1 CYS 83 HB2 -0.33 0.03 -0.14 -0.04 2.97 2.49 2ct6A1 CYS 83 HB3 -0.81 -0.00 -0.04 -0.04 2.97 2.08 2ct6A1 GLY 84 H -0.24 0.26 0.09 -0.55 8.43 7.99 2ct6A1 GLY 84 HA2 -0.49 0.04 0.31 -0.51 4.01 3.37 2ct6A1 GLY 84 HA3 0.07 0.09 0.49 -0.51 4.01 4.15 2ct6A1 ASP 85 H -0.00 0.17 0.15 -0.55 8.40 8.17 2ct6A1 ASP 85 HA 0.08 0.20 0.51 -0.75 4.63 4.67 2ct6A1 ASP 85 HB2 0.12 0.14 0.26 -0.04 2.71 3.19 2ct6A1 ASP 85 HB3 0.12 0.13 0.20 -0.04 2.70 3.11 2ct6A1 TYR 86 H 0.21 0.37 0.17 -0.55 8.29 8.49 2ct6A1 TYR 86 HA 0.09 0.04 0.34 -0.75 4.56 4.28 2ct6A1 TYR 86 HB2 0.03 0.05 0.16 -0.04 3.06 3.26 2ct6A1 TYR 86 HB3 0.02 0.03 0.14 -0.04 2.98 3.14 2ct6A1 TYR 86 HD2 0.02 0.05 -0.08 -0.04 7.15 7.10 2ct6A1 TYR 86 HE2 -0.06 0.02 -0.03 -0.04 6.85 6.74 2ct6A1 ASP 87 H 0.13 0.10 -0.37 -0.55 8.40 7.72 2ct6A1 ASP 87 HA -0.08 0.05 0.31 -0.75 4.63 4.15 2ct6A1 ASP 87 HB2 0.04 -0.01 0.06 -0.04 2.71 2.76 2ct6A1 ASP 87 HB3 -0.04 0.09 -0.08 -0.04 2.70 2.62 2ct6A1 SER 88 H -0.09 0.15 -0.27 -0.55 8.46 7.69 2ct6A1 SER 88 HA -0.28 0.07 0.30 -0.75 4.49 3.83 2ct6A1 SER 88 HB2 -0.13 -0.06 -0.01 -0.04 3.95 3.71 2ct6A1 SER 88 HB3 -0.82 0.07 -0.17 -0.04 3.93 2.96 2ct6A1 PHE 89 H -0.25 0.45 -0.21 -0.55 8.34 7.77 2ct6A1 PHE 89 HA -0.99 0.02 0.25 -0.75 4.62 3.15 2ct6A1 PHE 89 HB2 0.11 0.06 -0.00 -0.04 3.15 3.28 2ct6A1 PHE 89 HB3 -0.22 0.04 0.11 -0.04 3.06 2.96 2ct6A1 PHE 89 HD2 0.00 0.02 -0.08 -0.04 7.28 7.19 2ct6A1 PHE 89 HE2 -0.24 0.02 -0.10 -0.04 7.38 7.02 2ct6A1 PHE 89 HZ -0.63 0.06 0.04 -0.04 7.32 6.75 2ct6A1 PHE 90 H -0.16 0.77 -0.09 -0.55 8.34 8.31 2ct6A1 PHE 90 HA -0.47 -0.04 0.40 -0.75 4.62 3.75 2ct6A1 PHE 90 HB2 -0.92 0.18 0.14 -0.04 3.15 2.52 2ct6A1 PHE 90 HB3 -0.39 0.10 0.09 -0.04 3.06 2.82 2ct6A1 PHE 90 HD2 -0.39 0.02 -0.10 -0.04 7.28 6.76 2ct6A1 PHE 90 HE2 0.07 -0.01 -0.03 -0.04 7.38 7.38 2ct6A1 PHE 90 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.30 2ct6A1 GLU 91 H -0.16 0.72 -0.13 -0.55 8.60 8.47 2ct6A1 GLU 91 HA -0.06 -0.04 0.36 -0.75 4.29 3.79 2ct6A1 GLU 91 HB2 -0.17 0.26 0.20 -0.04 2.09 2.35 2ct6A1 GLU 91 HB3 -0.16 -0.03 -0.00 -0.04 1.99 1.75 2ct6A1 GLU 91 HG2 -0.06 -0.05 0.08 -0.04 2.34 2.28 2ct6A1 GLU 91 HG3 -0.06 -0.03 0.04 -0.04 2.34 2.25 2ct6A1 SER 92 H -0.45 0.46 -0.78 -0.55 8.46 7.15 2ct6A1 SER 92 HA -0.22 0.16 0.75 -0.75 4.49 4.42 2ct6A1 SER 92 HB2 -0.24 0.00 -0.14 -0.04 3.95 3.52 2ct6A1 SER 92 HB3 -0.63 0.22 0.05 -0.04 3.93 3.53 2ct6A1 LYS 93 H -0.68 0.72 0.26 -0.55 8.42 8.17 2ct6A1 LYS 93 HA -0.50 -0.10 0.43 -0.75 4.32 3.40 2ct6A1 LYS 93 HB2 -0.81 0.11 0.23 -0.04 1.87 1.36 2ct6A1 LYS 93 HB3 -0.55 0.02 0.03 -0.04 1.79 1.24 2ct6A1 LYS 93 HG2 -1.41 -0.06 0.06 -0.04 1.46 0.01 2ct6A1 LYS 93 HG3 -1.99 0.03 -0.03 -0.04 1.46 -0.57 2ct6A1 LYS 93 HD2 -0.44 0.01 0.01 -0.04 1.69 1.23 2ct6A1 LYS 93 HD3 -0.79 0.04 -0.01 -0.04 1.68 0.88 2ct6A1 LYS 93 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2ct6A1 LYS 93 HE3 -0.59 -0.04 -0.11 -0.04 2.99 2.21 2ct6A1 GLU 94 H -0.31 0.47 -0.34 -0.55 8.60 7.87 2ct6A1 GLU 94 HA -0.16 0.03 0.37 -0.75 4.29 3.78 2ct6A1 GLU 94 HB2 -0.12 0.12 -0.02 -0.04 2.09 2.03 2ct6A1 GLU 94 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.85 2ct6A1 GLU 94 HG2 -0.16 -0.05 0.01 -0.04 2.34 2.10 2ct6A1 GLU 94 HG3 -0.15 0.12 -0.00 -0.04 2.34 2.27 2ct6A1 SER 95 H -0.15 0.36 -0.36 -0.55 8.46 7.76 2ct6A1 SER 95 HA -0.06 0.16 0.81 -0.75 4.49 4.65 2ct6A1 SER 95 HB2 -0.07 0.01 0.05 -0.04 3.95 3.89 2ct6A1 SER 95 HB3 -0.08 -0.03 0.08 -0.04 3.93 3.86 2ct6A1 ASN 96 H -0.12 0.27 -0.30 -0.55 8.53 7.82 2ct6A1 ASN 96 HA -0.01 -0.05 0.36 -0.75 4.76 4.31 2ct6A1 ASN 96 HB2 0.00 0.04 -0.32 -0.04 2.88 2.57 2ct6A1 ASN 96 HB3 0.03 0.05 0.29 -0.04 2.79 3.11 2ct6A1 ASN 96 HD21 0.03 0.02 0.02 -0.04 7.03 7.05 2ct6A1 ASN 96 HD22 0.06 -0.03 0.03 -0.04 7.74 7.77 2ct6A1 THR 97 H -0.08 0.32 -0.23 -0.55 8.28 7.74 2ct6A1 THR 97 HA 0.10 0.23 0.84 -0.75 4.39 4.80 2ct6A1 THR 97 HB 0.04 -0.06 0.04 -0.04 4.32 4.30 2ct6A1 THR 97 HG23 0.00 0.07 -0.15 -0.04 1.22 1.10 2ct6A1 VAL 98 H -0.05 0.15 -0.22 -0.55 8.24 7.57 2ct6A1 VAL 98 HA 0.11 0.08 0.26 -0.75 4.13 3.82 2ct6A1 VAL 98 HB -0.12 0.02 0.01 -0.04 2.12 1.98 2ct6A1 VAL 98 HG13 0.07 0.02 -0.22 -0.04 0.97 0.80 2ct6A1 VAL 98 HG23 -1.33 -0.00 -0.01 -0.04 0.95 -0.43 2ct6A1 PHE 99 H 0.44 0.14 -0.45 -0.55 8.34 7.92 2ct6A1 PHE 99 HA 0.10 0.07 0.34 -0.75 4.62 4.38 2ct6A1 PHE 99 HB2 0.06 -0.03 0.03 -0.04 3.15 3.18 2ct6A1 PHE 99 HB3 0.06 0.21 -0.02 -0.04 3.06 3.26 2ct6A1 PHE 99 HD2 0.10 -0.02 -0.01 -0.04 7.28 7.31 2ct6A1 PHE 99 HE2 0.08 0.04 -0.00 -0.04 7.38 7.45 2ct6A1 PHE 99 HZ 0.01 0.09 0.02 -0.04 7.32 7.40 2ct6A1 SER 100 H 0.22 0.16 -0.15 -0.55 8.46 8.15 2ct6A1 SER 100 HA 0.10 -0.02 0.31 -0.75 4.49 4.14 2ct6A1 SER 100 HB2 0.09 0.06 0.05 -0.04 3.95 4.12 2ct6A1 SER 100 HB3 0.07 0.04 0.02 -0.04 3.93 4.01 2ct6A1 PHE 101 H 0.21 0.80 -0.26 -0.55 8.34 8.55 2ct6A1 PHE 101 HA -0.02 0.06 0.29 -0.75 4.62 4.20 2ct6A1 PHE 101 HB2 -0.07 -0.06 -0.15 -0.04 3.15 2.82 2ct6A1 PHE 101 HB3 -0.05 0.03 0.04 -0.04 3.06 3.05 2ct6A1 PHE 101 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 2ct6A1 PHE 101 HE2 0.05 0.06 -0.38 -0.04 7.38 7.08 2ct6A1 PHE 101 HZ -0.06 0.25 -0.12 -0.04 7.32 7.35 2ct6A1 LEU 102 H -0.05 0.38 -0.34 -0.55 8.37 7.81 2ct6A1 LEU 102 HA -0.51 0.07 0.63 -0.75 4.35 3.79 2ct6A1 LEU 102 HB2 -0.09 0.04 0.01 -0.04 1.64 1.56 2ct6A1 LEU 102 HB3 -0.17 -0.11 0.02 -0.04 1.64 1.33 2ct6A1 LEU 102 HG -0.26 0.14 -0.03 -0.04 1.64 1.44 2ct6A1 LEU 102 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 2ct6A1 LEU 102 HD23 -0.40 -0.04 -0.10 -0.04 0.89 0.31 2ct6A1 GLY 103 H 0.00 0.13 -0.27 -0.55 8.43 7.75 2ct6A1 GLY 103 HA2 0.03 0.10 0.24 -0.51 4.01 3.87 2ct6A1 GLY 103 HA3 0.00 0.14 0.75 -0.51 4.01 4.40 2ct6A1 LEU 104 H 0.09 0.85 0.11 -0.55 8.37 8.88 2ct6A1 LEU 104 HA 0.09 0.17 0.73 -0.75 4.35 4.58 2ct6A1 LEU 104 HB2 0.31 -0.12 0.15 -0.04 1.64 1.94 2ct6A1 LEU 104 HB3 0.22 -0.02 0.11 -0.04 1.64 1.91 2ct6A1 LEU 104 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 2ct6A1 LEU 104 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2ct6A1 LEU 104 HD23 0.06 0.02 -0.22 -0.04 0.89 0.71 2ct6A1 LYS 105 H 0.06 0.33 -0.66 -0.55 8.42 7.59 2ct6A1 LYS 105 HA 0.04 0.03 0.33 -0.75 4.32 3.96 2ct6A1 LYS 105 HB2 0.08 -0.11 -0.54 -0.04 1.87 1.26 2ct6A1 LYS 105 HB3 0.04 0.00 0.09 -0.04 1.79 1.88 2ct6A1 LYS 105 HG2 0.01 -0.04 0.07 -0.04 1.46 1.46 2ct6A1 LYS 105 HG3 0.01 0.19 0.20 -0.04 1.46 1.82 2ct6A1 LYS 105 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 2ct6A1 LYS 105 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2ct6A1 LYS 105 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2ct6A1 LYS 105 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 2ct6A1 SER 106 H 0.03 0.23 -0.10 -0.55 8.46 8.07 2ct6A1 SER 106 HA 0.02 0.01 0.42 -0.75 4.49 4.19 2ct6A1 SER 106 HB2 0.03 0.15 -0.24 -0.04 3.95 3.85 2ct6A1 SER 106 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 2ct6A1 GLY 107 H 0.01 0.06 0.07 -0.55 8.43 8.03 2ct6A1 GLY 107 HA2 0.01 0.01 0.34 -0.51 4.01 3.87 2ct6A1 GLY 107 HA3 0.02 0.26 0.74 -0.51 4.01 4.51 2ct6A1 PRO 108 HA 0.01 0.03 0.56 -0.51 4.44 4.53 2ct6A1 PRO 108 HB2 0.01 0.07 -0.02 -0.04 2.28 2.29 2ct6A1 PRO 108 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2ct6A1 PRO 108 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2ct6A1 PRO 108 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2ct6A1 PRO 108 HD2 0.01 0.17 0.23 -0.04 3.68 4.05 2ct6A1 PRO 108 HD3 0.01 0.07 0.21 -0.04 3.65 3.89 2ct6A1 SER 109 H 0.02 0.17 0.10 -0.55 8.46 8.20 2ct6A1 SER 109 HA 0.02 0.05 0.36 -0.75 4.49 4.16 2ct6A1 SER 109 HB2 0.02 0.21 -0.48 -0.04 3.95 3.66 2ct6A1 SER 109 HB3 0.03 -0.09 -0.07 -0.04 3.93 3.77 2ct6A1 SER 110 H 0.03 0.11 0.10 -0.55 8.46 8.15 2ct6A1 SER 110 HA 0.04 0.12 0.42 -0.75 4.49 4.31 2ct6A1 SER 110 HB2 0.03 -0.02 0.11 -0.04 3.95 4.04 2ct6A1 SER 110 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 2ct6A1 GLY 111 H 0.02 0.23 0.10 -0.55 8.43 8.24 2ct6A1 GLY 111 HA2 0.01 0.04 0.16 -0.51 4.01 3.71 2ct6A1 GLY 111 HA3 0.01 0.24 0.65 -0.51 4.01 4.39