============================================================================= 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 -1.543 8.543 0.513 -99.200 -91.000 PHE 20 1.000 13.682 13.294 -3.224 -99.200 -91.000 PHE 33 1.000 5.192 -7.986 -5.928 -99.200 -91.000 PHE 41 1.000 -1.941 -0.388 -8.364 -99.200 -91.000 TRP 55 1.040 -4.773 11.008 6.715 -99.200 -91.000 TRP6 55 1.020 -3.755 8.908 6.452 -99.200 -91.000 TYR 57 0.840 4.681 15.096 3.823 -99.200 -91.000 PHE 77 1.000 0.256 5.518 4.576 -99.200 -91.000 TYR 82 0.840 3.706 3.999 7.831 -99.200 -91.000 TYR 86 0.840 12.351 0.607 -3.255 -99.200 -91.000 PHE 89 1.000 7.119 -3.259 -3.609 -99.200 -91.000 PHE 90 1.000 14.214 -4.407 -2.844 -99.200 -91.000 PHE 99 1.000 0.058 -10.991 -3.357 -99.200 -91.000 PHE 101 1.000 4.544 -3.219 2.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ct6A19 GLY 1 HA2 0.00 -0.06 0.08 -0.51 4.01 3.52 2ct6A19 GLY 1 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 2ct6A19 SER 2 H 0.00 0.04 0.03 -0.55 8.46 7.99 2ct6A19 SER 2 HA 0.00 0.24 1.02 -0.75 4.49 4.99 2ct6A19 SER 2 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 2ct6A19 SER 2 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2ct6A19 SER 3 H 0.00 0.13 0.10 -0.55 8.46 8.15 2ct6A19 SER 3 HA 0.00 0.18 0.94 -0.75 4.49 4.86 2ct6A19 SER 3 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2ct6A19 SER 3 HB3 0.00 0.11 0.05 -0.04 3.93 4.05 2ct6A19 GLY 4 H 0.00 0.13 0.07 -0.55 8.43 8.09 2ct6A19 GLY 4 HA2 0.01 0.17 0.81 -0.51 4.01 4.48 2ct6A19 GLY 4 HA3 0.01 -0.03 0.30 -0.51 4.01 3.77 2ct6A19 SER 5 H 0.01 0.04 0.09 -0.55 8.46 8.05 2ct6A19 SER 5 HA 0.01 -0.04 0.36 -0.75 4.49 4.07 2ct6A19 SER 5 HB2 0.01 0.16 -0.30 -0.04 3.95 3.78 2ct6A19 SER 5 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 2ct6A19 SER 6 H 0.01 0.02 0.04 -0.55 8.46 7.98 2ct6A19 SER 6 HA 0.00 0.15 0.52 -0.75 4.49 4.41 2ct6A19 SER 6 HB2 0.01 0.05 -0.01 -0.04 3.95 3.95 2ct6A19 SER 6 HB3 0.01 0.16 -0.11 -0.04 3.93 3.94 2ct6A19 GLY 7 H 0.02 0.03 0.05 -0.55 8.43 7.97 2ct6A19 GLY 7 HA2 0.03 -0.03 0.37 -0.51 4.01 3.86 2ct6A19 GLY 7 HA3 0.02 0.37 0.76 -0.51 4.01 4.64 2ct6A19 MET 8 H 0.04 0.18 0.10 -0.55 8.47 8.24 2ct6A19 MET 8 HA 0.02 0.14 0.84 -0.75 4.52 4.77 2ct6A19 MET 8 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 2ct6A19 MET 8 HB3 0.03 0.04 -0.09 -0.04 2.03 1.97 2ct6A19 MET 8 HG2 0.03 0.02 -0.03 -0.04 2.63 2.61 2ct6A19 MET 8 HG3 0.03 -0.18 -0.16 -0.04 2.56 2.21 2ct6A19 MET 8 HE3 0.05 -0.04 0.08 -0.04 2.10 2.14 2ct6A19 VAL 9 H 0.02 0.17 0.10 -0.55 8.24 7.98 2ct6A19 VAL 9 HA 0.04 0.14 0.42 -0.75 4.13 3.98 2ct6A19 VAL 9 HB 0.01 0.01 0.13 -0.04 2.12 2.23 2ct6A19 VAL 9 HG13 0.03 -0.04 -0.27 -0.04 0.97 0.64 2ct6A19 VAL 9 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 2ct6A19 ILE 10 H 0.11 0.52 0.15 -0.55 8.25 8.48 2ct6A19 ILE 10 HA 0.04 0.13 0.48 -0.75 4.18 4.08 2ct6A19 ILE 10 HB 0.11 0.05 0.26 -0.04 1.89 2.26 2ct6A19 ILE 10 HG12 0.04 0.23 0.03 -0.04 1.49 1.74 2ct6A19 ILE 10 HG13 -0.04 -0.06 -0.04 -0.04 1.21 1.04 2ct6A19 ILE 10 HG23 -0.07 -0.04 -0.09 -0.04 0.93 0.69 2ct6A19 ILE 10 HD13 -0.04 -0.03 -0.22 -0.04 0.88 0.56 2ct6A19 ARG 11 H 0.11 0.52 0.31 -0.55 8.46 8.85 2ct6A19 ARG 11 HA 0.16 -0.08 0.41 -0.75 4.34 4.08 2ct6A19 ARG 11 HB2 0.27 0.25 0.35 -0.04 1.90 2.72 2ct6A19 ARG 11 HB3 0.33 -0.11 0.06 -0.04 1.80 2.04 2ct6A19 ARG 11 HG2 0.06 -0.11 0.01 -0.04 1.67 1.59 2ct6A19 ARG 11 HG3 0.08 0.14 0.24 -0.04 1.67 2.09 2ct6A19 ARG 11 HD2 0.03 0.18 0.10 -0.04 3.22 3.49 2ct6A19 ARG 11 HD3 0.02 -0.10 0.02 -0.04 3.22 3.13 2ct6A19 VAL 12 H 0.21 0.67 0.56 -0.55 8.24 9.14 2ct6A19 VAL 12 HA 0.21 0.10 0.79 -0.75 4.13 4.47 2ct6A19 VAL 12 HB 0.11 -0.01 0.21 -0.04 2.12 2.38 2ct6A19 VAL 12 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2ct6A19 VAL 12 HG23 -0.07 0.03 -0.03 -0.04 0.95 0.84 2ct6A19 PHE 13 H 0.62 0.62 0.15 -0.55 8.34 9.19 2ct6A19 PHE 13 HA 0.08 0.11 0.54 -0.75 4.62 4.60 2ct6A19 PHE 13 HB2 0.27 0.14 0.21 -0.04 3.15 3.72 2ct6A19 PHE 13 HB3 0.14 -0.07 -0.04 -0.04 3.06 3.05 2ct6A19 PHE 13 HD2 0.13 -0.05 -0.16 -0.04 7.28 7.15 2ct6A19 PHE 13 HE2 -0.02 0.13 -0.07 -0.04 7.38 7.38 2ct6A19 PHE 13 HZ -0.37 0.02 -0.05 -0.04 7.32 6.87 2ct6A19 ILE 14 H 0.04 0.62 0.25 -0.55 8.25 8.61 2ct6A19 ILE 14 HA 0.10 0.14 0.75 -0.75 4.18 4.41 2ct6A19 ILE 14 HB 0.05 -0.04 -0.01 -0.04 1.89 1.84 2ct6A19 ILE 14 HG12 0.04 0.09 -0.20 -0.04 1.49 1.38 2ct6A19 ILE 14 HG13 0.01 -0.12 -0.27 -0.04 1.21 0.79 2ct6A19 ILE 14 HG23 0.07 0.13 -0.23 -0.04 0.93 0.86 2ct6A19 ILE 14 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2ct6A19 ALA 15 H 0.04 0.28 -0.03 -0.55 8.40 8.15 2ct6A19 ALA 15 HA 0.03 -0.17 0.91 -0.75 4.34 4.36 2ct6A19 ALA 15 HB3 0.05 0.07 -0.05 -0.04 1.41 1.45 2ct6A19 SER 16 H 0.02 0.07 -0.06 -0.55 8.46 7.94 2ct6A19 SER 16 HA 0.03 0.07 0.30 -0.75 4.49 4.13 2ct6A19 SER 16 HB2 0.01 0.05 0.10 -0.04 3.95 4.08 2ct6A19 SER 16 HB3 0.01 -0.08 0.15 -0.04 3.93 3.97 2ct6A19 SER 17 H 0.03 0.06 -0.06 -0.55 8.46 7.94 2ct6A19 SER 17 HA 0.04 0.05 0.37 -0.75 4.49 4.21 2ct6A19 SER 17 HB2 0.02 -0.01 0.10 -0.04 3.95 4.03 2ct6A19 SER 17 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 2ct6A19 SER 18 H 0.07 0.42 0.45 -0.55 8.46 8.86 2ct6A19 SER 18 HA 0.15 0.17 0.94 -0.75 4.49 4.99 2ct6A19 SER 18 HB2 0.07 0.07 -0.09 -0.04 3.95 3.95 2ct6A19 SER 18 HB3 0.08 -0.00 0.20 -0.04 3.93 4.17 2ct6A19 GLY 19 H 0.16 0.23 0.04 -0.55 8.43 8.32 2ct6A19 GLY 19 HA2 0.06 0.03 0.45 -0.51 4.01 4.04 2ct6A19 GLY 19 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 2ct6A19 PHE 20 H 0.16 0.20 0.41 -0.55 8.34 8.57 2ct6A19 PHE 20 HA 0.00 0.21 0.68 -0.75 4.62 4.77 2ct6A19 PHE 20 HB2 0.01 0.03 -0.10 -0.04 3.15 3.05 2ct6A19 PHE 20 HB3 -0.00 -0.27 -0.01 -0.04 3.06 2.74 2ct6A19 PHE 20 HD2 0.01 -0.16 -0.35 -0.04 7.28 6.75 2ct6A19 PHE 20 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 2ct6A19 PHE 20 HZ 0.02 0.03 -0.00 -0.04 7.32 7.33 2ct6A19 VAL 21 H 0.15 0.28 0.24 -0.55 8.24 8.36 2ct6A19 VAL 21 HA 0.06 0.06 0.48 -0.75 4.13 3.97 2ct6A19 VAL 21 HB 0.04 0.06 -0.45 -0.04 2.12 1.73 2ct6A19 VAL 21 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 2ct6A19 VAL 21 HG23 0.03 0.01 0.05 -0.04 0.95 0.99 2ct6A19 ALA 22 H 0.10 0.64 -0.45 -0.55 8.40 8.14 2ct6A19 ALA 22 HA -0.00 0.08 0.41 -0.75 4.34 4.07 2ct6A19 ALA 22 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 2ct6A19 ILE 23 H 0.08 0.08 -0.25 -0.55 8.25 7.62 2ct6A19 ILE 23 HA -0.10 0.13 0.33 -0.75 4.18 3.78 2ct6A19 ILE 23 HB -0.03 -0.10 0.00 -0.04 1.89 1.72 2ct6A19 ILE 23 HG12 -0.27 0.18 0.03 -0.04 1.49 1.39 2ct6A19 ILE 23 HG13 -0.12 -0.12 0.01 -0.04 1.21 0.94 2ct6A19 ILE 23 HG23 -0.08 0.02 -0.22 -0.04 0.93 0.61 2ct6A19 ILE 23 HD13 -1.22 0.01 -0.06 -0.04 0.88 -0.43 2ct6A19 LYS 24 H 0.02 0.03 -0.42 -0.55 8.42 7.51 2ct6A19 LYS 24 HA 0.01 -0.01 0.31 -0.75 4.32 3.88 2ct6A19 LYS 24 HB2 0.03 0.15 0.20 -0.04 1.87 2.21 2ct6A19 LYS 24 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2ct6A19 LYS 24 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 2ct6A19 LYS 24 HG3 0.04 0.01 0.10 -0.04 1.46 1.56 2ct6A19 LYS 24 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 2ct6A19 LYS 24 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 2ct6A19 LYS 24 HE2 0.04 0.10 0.13 -0.04 2.99 3.22 2ct6A19 LYS 24 HE3 0.04 -0.07 0.13 -0.04 2.99 3.05 2ct6A19 LYS 25 H -0.01 0.39 -0.04 -0.55 8.42 8.20 2ct6A19 LYS 25 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 2ct6A19 LYS 25 HB2 -0.06 0.17 0.22 -0.04 1.87 2.15 2ct6A19 LYS 25 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 2ct6A19 LYS 25 HG2 0.01 -0.05 0.09 -0.04 1.46 1.46 2ct6A19 LYS 25 HG3 -0.00 0.06 0.08 -0.04 1.46 1.56 2ct6A19 LYS 25 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2ct6A19 LYS 25 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 2ct6A19 LYS 25 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 2ct6A19 LYS 25 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2ct6A19 LYS 26 H -0.18 0.50 -0.13 -0.55 8.42 8.05 2ct6A19 LYS 26 HA -0.25 -0.02 0.40 -0.75 4.32 3.69 2ct6A19 LYS 26 HB2 -0.22 0.16 0.24 -0.04 1.87 2.00 2ct6A19 LYS 26 HB3 -0.35 -0.11 0.09 -0.04 1.79 1.39 2ct6A19 LYS 26 HG2 -2.32 -0.03 0.02 -0.04 1.46 -0.91 2ct6A19 LYS 26 HG3 -0.54 0.10 0.04 -0.04 1.46 1.03 2ct6A19 LYS 26 HD2 -0.24 0.01 -0.04 -0.04 1.69 1.39 2ct6A19 LYS 26 HD3 -0.37 -0.08 0.01 -0.04 1.68 1.20 2ct6A19 LYS 26 HE2 -0.36 0.00 -0.04 -0.04 2.99 2.55 2ct6A19 LYS 26 HE3 -0.19 -0.03 -0.09 -0.04 2.99 2.64 2ct6A19 GLN 27 H -0.03 0.90 0.07 -0.55 8.47 8.86 2ct6A19 GLN 27 HA 0.02 -0.09 0.36 -0.75 4.36 3.90 2ct6A19 GLN 27 HB2 0.01 0.16 0.15 -0.04 2.15 2.43 2ct6A19 GLN 27 HB3 0.02 -0.10 0.01 -0.04 2.02 1.91 2ct6A19 GLN 27 HG2 0.04 -0.08 0.03 -0.04 2.40 2.34 2ct6A19 GLN 27 HG3 -0.00 0.27 -0.17 -0.04 2.39 2.45 2ct6A19 GLN 27 HE21 0.02 0.10 -0.08 -0.04 6.97 6.97 2ct6A19 GLN 27 HE22 0.03 -0.04 -0.18 -0.04 7.69 7.46 2ct6A19 GLN 28 H 0.02 0.63 -0.38 -0.55 8.47 8.19 2ct6A19 GLN 28 HA 0.02 -0.03 0.52 -0.75 4.36 4.12 2ct6A19 GLN 28 HB2 0.04 0.17 0.25 -0.04 2.15 2.57 2ct6A19 GLN 28 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 2ct6A19 GLN 28 HG2 0.03 -0.04 -0.03 -0.04 2.40 2.32 2ct6A19 GLN 28 HG3 0.03 -0.05 -0.08 -0.04 2.39 2.25 2ct6A19 GLN 28 HE21 0.04 0.03 0.01 -0.04 6.97 7.00 2ct6A19 GLN 28 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.59 2ct6A19 ASP 29 H 0.10 0.69 0.22 -0.55 8.40 8.87 2ct6A19 ASP 29 HA 0.19 -0.03 0.31 -0.75 4.63 4.34 2ct6A19 ASP 29 HB2 0.25 0.04 0.12 -0.04 2.71 3.08 2ct6A19 ASP 29 HB3 0.57 0.03 0.00 -0.04 2.70 3.26 2ct6A19 VAL 30 H 0.08 0.46 -0.83 -0.55 8.24 7.39 2ct6A19 VAL 30 HA -1.11 -0.00 0.36 -0.75 4.13 2.63 2ct6A19 VAL 30 HB -0.14 0.23 0.17 -0.04 2.12 2.34 2ct6A19 VAL 30 HG13 -0.39 -0.02 -0.10 -0.04 0.97 0.42 2ct6A19 VAL 30 HG23 0.02 -0.05 -0.10 -0.04 0.95 0.78 2ct6A19 VAL 31 H -0.23 0.32 0.15 -0.55 8.24 7.93 2ct6A19 VAL 31 HA -0.89 -0.01 0.34 -0.75 4.13 2.81 2ct6A19 VAL 31 HB -0.40 -0.03 0.10 -0.04 2.12 1.74 2ct6A19 VAL 31 HG13 -0.04 0.05 0.22 -0.04 0.97 1.16 2ct6A19 VAL 31 HG23 0.15 -0.03 -0.13 -0.04 0.95 0.89 2ct6A19 ARG 32 H -0.03 0.69 -0.23 -0.55 8.46 8.33 2ct6A19 ARG 32 HA 0.04 -0.06 0.27 -0.75 4.34 3.83 2ct6A19 ARG 32 HB2 0.12 0.11 -0.10 -0.04 1.90 1.99 2ct6A19 ARG 32 HB3 0.09 -0.04 -0.09 -0.04 1.80 1.71 2ct6A19 ARG 32 HG2 0.04 -0.05 -0.04 -0.04 1.67 1.58 2ct6A19 ARG 32 HG3 0.07 -0.15 -0.56 -0.04 1.67 0.99 2ct6A19 ARG 32 HD2 0.06 0.01 -0.07 -0.04 3.22 3.18 2ct6A19 ARG 32 HD3 0.05 -0.00 -0.03 -0.04 3.22 3.19 2ct6A19 PHE 33 H 0.20 0.66 -0.15 -0.55 8.34 8.49 2ct6A19 PHE 33 HA 0.04 -0.04 0.38 -0.75 4.62 4.25 2ct6A19 PHE 33 HB2 0.29 0.15 0.24 -0.04 3.15 3.79 2ct6A19 PHE 33 HB3 -0.02 0.06 0.16 -0.04 3.06 3.21 2ct6A19 PHE 33 HD2 0.00 0.01 -0.12 -0.04 7.28 7.14 2ct6A19 PHE 33 HE2 -0.09 -0.04 -0.03 -0.04 7.38 7.18 2ct6A19 PHE 33 HZ 0.11 -0.01 0.01 -0.04 7.32 7.38 2ct6A19 LEU 34 H -0.07 0.38 -0.13 -0.55 8.37 8.00 2ct6A19 LEU 34 HA -0.05 0.01 0.35 -0.75 4.35 3.91 2ct6A19 LEU 34 HB2 -0.69 0.03 0.11 -0.04 1.64 1.05 2ct6A19 LEU 34 HB3 -0.02 0.01 -0.12 -0.04 1.64 1.47 2ct6A19 LEU 34 HG -0.29 0.11 -0.10 -0.04 1.64 1.32 2ct6A19 LEU 34 HD13 -0.84 -0.04 -0.14 -0.04 0.93 -0.12 2ct6A19 LEU 34 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 2ct6A19 GLU 35 H 0.00 0.79 0.01 -0.55 8.60 8.86 2ct6A19 GLU 35 HA 0.19 0.05 0.41 -0.75 4.29 4.19 2ct6A19 GLU 35 HB2 0.09 0.07 0.10 -0.04 2.09 2.30 2ct6A19 GLU 35 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.00 2ct6A19 GLU 35 HG2 0.53 0.01 -0.03 -0.04 2.34 2.80 2ct6A19 GLU 35 HG3 0.25 -0.07 -0.06 -0.04 2.34 2.41 2ct6A19 ALA 36 H -0.01 0.95 0.03 -0.55 8.40 8.83 2ct6A19 ALA 36 HA -0.01 -0.03 0.41 -0.75 4.34 3.96 2ct6A19 ALA 36 HB3 -0.06 0.04 0.07 -0.04 1.41 1.41 2ct6A19 ASN 37 H -0.10 0.30 -0.72 -0.55 8.53 7.46 2ct6A19 ASN 37 HA -0.05 0.08 0.80 -0.75 4.76 4.84 2ct6A19 ASN 37 HB2 -0.22 0.11 0.16 -0.04 2.88 2.89 2ct6A19 ASN 37 HB3 0.02 -0.09 0.12 -0.04 2.79 2.80 2ct6A19 ASN 37 HD21 -0.98 0.83 0.13 -0.04 7.03 6.96 2ct6A19 ASN 37 HD22 -1.56 -0.15 -0.03 -0.04 7.74 5.96 2ct6A19 LYS 38 H 0.02 0.53 -0.36 -0.55 8.42 8.06 2ct6A19 LYS 38 HA 0.06 -0.04 0.40 -0.75 4.32 3.99 2ct6A19 LYS 38 HB2 0.05 0.08 -0.04 -0.04 1.87 1.92 2ct6A19 LYS 38 HB3 0.04 -0.10 0.19 -0.04 1.79 1.88 2ct6A19 LYS 38 HG2 0.02 -0.12 0.01 -0.04 1.46 1.34 2ct6A19 LYS 38 HG3 0.03 0.19 0.07 -0.04 1.46 1.70 2ct6A19 LYS 38 HD2 0.01 0.16 -0.12 -0.04 1.69 1.70 2ct6A19 LYS 38 HD3 0.02 0.02 -0.38 -0.04 1.68 1.31 2ct6A19 LYS 38 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2ct6A19 LYS 38 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2ct6A19 ILE 39 H 0.10 0.66 -0.13 -0.55 8.25 8.34 2ct6A19 ILE 39 HA 0.10 0.37 0.81 -0.75 4.18 4.71 2ct6A19 ILE 39 HB 0.03 -0.19 0.03 -0.04 1.89 1.72 2ct6A19 ILE 39 HG12 0.11 0.10 -0.03 -0.04 1.49 1.63 2ct6A19 ILE 39 HG13 0.01 0.19 -0.28 -0.04 1.21 1.09 2ct6A19 ILE 39 HG23 0.03 0.00 -0.08 -0.04 0.93 0.85 2ct6A19 ILE 39 HD13 -0.71 -0.06 -0.06 -0.04 0.88 0.01 2ct6A19 GLU 40 H 0.10 0.13 0.02 -0.55 8.60 8.29 2ct6A19 GLU 40 HA 0.00 0.13 0.60 -0.75 4.29 4.27 2ct6A19 GLU 40 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 2ct6A19 GLU 40 HB3 0.03 0.04 -0.13 -0.04 1.99 1.90 2ct6A19 GLU 40 HG2 0.07 -0.03 0.15 -0.04 2.34 2.49 2ct6A19 GLU 40 HG3 0.03 -0.15 -0.40 -0.04 2.34 1.79 2ct6A19 PHE 41 H -0.26 0.33 0.21 -0.55 8.34 8.07 2ct6A19 PHE 41 HA -0.00 -0.17 0.36 -0.75 4.62 4.06 2ct6A19 PHE 41 HB2 -0.01 0.23 0.21 -0.04 3.15 3.54 2ct6A19 PHE 41 HB3 -0.02 0.16 -0.30 -0.04 3.06 2.86 2ct6A19 PHE 41 HD2 -0.01 0.08 -0.36 -0.04 7.28 6.94 2ct6A19 PHE 41 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.22 2ct6A19 PHE 41 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 2ct6A19 GLU 42 H 0.32 0.44 0.07 -0.55 8.60 8.89 2ct6A19 GLU 42 HA -0.08 0.15 0.61 -0.75 4.29 4.22 2ct6A19 GLU 42 HB2 -0.03 0.00 -0.03 -0.04 2.09 1.99 2ct6A19 GLU 42 HB3 -0.04 0.14 -0.25 -0.04 1.99 1.79 2ct6A19 GLU 42 HG2 0.06 -0.01 -0.22 -0.04 2.34 2.13 2ct6A19 GLU 42 HG3 0.07 -0.14 -0.13 -0.04 2.34 2.10 2ct6A19 GLU 43 H 0.05 0.19 0.07 -0.55 8.60 8.37 2ct6A19 GLU 43 HA 0.12 0.47 0.88 -0.75 4.29 5.01 2ct6A19 GLU 43 HB2 0.06 -0.01 0.20 -0.04 2.09 2.30 2ct6A19 GLU 43 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 2ct6A19 GLU 43 HG2 0.11 -0.00 -0.00 -0.04 2.34 2.41 2ct6A19 GLU 43 HG3 0.21 0.07 -0.07 -0.04 2.34 2.51 2ct6A19 VAL 44 H 0.02 0.39 -0.26 -0.55 8.24 7.84 2ct6A19 VAL 44 HA -0.20 0.06 0.38 -0.75 4.13 3.62 2ct6A19 VAL 44 HB -0.55 0.02 -0.10 -0.04 2.12 1.45 2ct6A19 VAL 44 HG13 -1.23 -0.00 -0.17 -0.04 0.97 -0.48 2ct6A19 VAL 44 HG23 -0.16 0.03 -0.12 -0.04 0.95 0.66 2ct6A19 ASP 45 H -0.11 0.32 0.31 -0.55 8.40 8.37 2ct6A19 ASP 45 HA -0.05 0.12 0.47 -0.75 4.63 4.42 2ct6A19 ASP 45 HB2 -0.04 0.19 0.20 -0.04 2.71 3.03 2ct6A19 ASP 45 HB3 -0.07 -0.03 0.29 -0.04 2.70 2.85 2ct6A19 ILE 46 H -0.05 0.87 0.57 -0.55 8.25 9.10 2ct6A19 ILE 46 HA -0.13 -0.06 0.37 -0.75 4.18 3.61 2ct6A19 ILE 46 HB 0.02 -0.03 0.01 -0.04 1.89 1.85 2ct6A19 ILE 46 HG12 0.05 -0.03 -0.06 -0.04 1.49 1.41 2ct6A19 ILE 46 HG13 0.04 0.04 -0.23 -0.04 1.21 1.01 2ct6A19 ILE 46 HG23 0.10 0.05 -0.04 -0.04 0.93 1.00 2ct6A19 ILE 46 HD13 0.20 0.02 -0.24 -0.04 0.88 0.82 2ct6A19 THR 47 H -0.01 0.14 0.10 -0.55 8.28 7.96 2ct6A19 THR 47 HA -0.00 0.18 0.39 -0.75 4.39 4.20 2ct6A19 THR 47 HB 0.01 -0.26 0.12 -0.04 4.32 4.15 2ct6A19 THR 47 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 2ct6A19 MET 48 H -0.03 -0.07 -0.25 -0.55 8.47 7.58 2ct6A19 MET 48 HA -0.02 0.18 0.58 -0.75 4.52 4.51 2ct6A19 MET 48 HB2 -0.04 -0.07 0.15 -0.04 2.15 2.15 2ct6A19 MET 48 HB3 -0.03 0.08 -0.01 -0.04 2.03 2.03 2ct6A19 MET 48 HG2 -0.01 -0.16 -0.03 -0.04 2.63 2.39 2ct6A19 MET 48 HG3 -0.01 0.01 0.04 -0.04 2.56 2.55 2ct6A19 MET 48 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 2ct6A19 SER 49 H -0.07 0.67 0.10 -0.55 8.46 8.61 2ct6A19 SER 49 HA -0.07 0.05 0.38 -0.75 4.49 4.10 2ct6A19 SER 49 HB2 -0.15 -0.06 -0.01 -0.04 3.95 3.69 2ct6A19 SER 49 HB3 -0.13 -0.14 0.00 -0.04 3.93 3.62 2ct6A19 GLU 50 H -0.06 0.51 -0.42 -0.55 8.60 8.08 2ct6A19 GLU 50 HA -0.06 0.16 0.36 -0.75 4.29 4.00 2ct6A19 GLU 50 HB2 -0.03 0.14 -0.16 -0.04 2.09 2.00 2ct6A19 GLU 50 HB3 -0.04 0.12 0.19 -0.04 1.99 2.22 2ct6A19 GLU 50 HG2 -0.04 -0.08 -0.19 -0.04 2.34 1.98 2ct6A19 GLU 50 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 2ct6A19 GLU 51 H -0.04 0.80 0.35 -0.55 8.60 9.16 2ct6A19 GLU 51 HA -0.01 0.05 0.35 -0.75 4.29 3.92 2ct6A19 GLU 51 HB2 -0.03 0.15 0.20 -0.04 2.09 2.36 2ct6A19 GLU 51 HB3 -0.04 -0.03 -0.01 -0.04 1.99 1.87 2ct6A19 GLU 51 HG2 -0.01 0.01 0.00 -0.04 2.34 2.31 2ct6A19 GLU 51 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 2ct6A19 GLN 52 H -0.08 0.12 -0.38 -0.55 8.47 7.58 2ct6A19 GLN 52 HA 0.04 0.09 0.25 -0.75 4.36 3.99 2ct6A19 GLN 52 HB2 -0.28 -0.08 -0.17 -0.04 2.15 1.58 2ct6A19 GLN 52 HB3 -0.63 0.06 -0.12 -0.04 2.02 1.29 2ct6A19 GLN 52 HG2 -0.17 -0.02 -0.04 -0.04 2.40 2.13 2ct6A19 GLN 52 HG3 -0.33 -0.03 -0.10 -0.04 2.39 1.90 2ct6A19 GLN 52 HE21 -0.13 -0.05 -0.09 -0.04 6.97 6.65 2ct6A19 GLN 52 HE22 -0.23 0.07 -0.06 -0.04 7.69 7.43 2ct6A19 ARG 53 H -0.05 0.09 -0.46 -0.55 8.46 7.49 2ct6A19 ARG 53 HA 0.09 -0.03 0.26 -0.75 4.34 3.91 2ct6A19 ARG 53 HB2 -0.10 0.00 0.09 -0.04 1.90 1.86 2ct6A19 ARG 53 HB3 -0.22 0.10 0.12 -0.04 1.80 1.77 2ct6A19 ARG 53 HG2 -1.02 0.05 -0.18 -0.04 1.67 0.48 2ct6A19 ARG 53 HG3 -0.11 -0.08 -0.08 -0.04 1.67 1.36 2ct6A19 ARG 53 HD2 -0.06 -0.06 -0.29 -0.04 3.22 2.77 2ct6A19 ARG 53 HD3 -0.17 0.05 -0.08 -0.04 3.22 2.98 2ct6A19 GLN 54 H -0.11 0.46 -0.05 -0.55 8.47 8.23 2ct6A19 GLN 54 HA -0.19 0.00 0.29 -0.75 4.36 3.71 2ct6A19 GLN 54 HB2 0.03 0.09 0.11 -0.04 2.15 2.34 2ct6A19 GLN 54 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2ct6A19 GLN 54 HG2 -0.06 0.13 -0.01 -0.04 2.40 2.42 2ct6A19 GLN 54 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.28 2ct6A19 GLN 54 HE21 -0.09 0.01 -0.03 -0.04 6.97 6.82 2ct6A19 GLN 54 HE22 -0.10 -0.01 -0.03 -0.04 7.69 7.50 2ct6A19 TRP 55 H 0.22 0.48 -0.22 -0.55 7.97 7.91 2ct6A19 TRP 55 HA -0.03 0.00 0.32 -0.75 4.62 4.16 2ct6A19 TRP 55 HB2 -0.02 -0.04 0.05 -0.04 3.23 3.18 2ct6A19 TRP 55 HB3 0.02 0.11 0.11 -0.04 3.23 3.44 2ct6A19 TRP 55 HD1 -0.03 -0.03 -0.02 -0.04 7.22 7.10 2ct6A19 TRP 55 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.08 2ct6A19 TRP 55 HE3 -0.34 0.07 -0.35 -0.04 7.59 6.93 2ct6A19 TRP 55 HZ2 -0.07 0.02 0.00 -0.04 7.44 7.35 2ct6A19 TRP 55 HZ3 -1.50 0.00 -0.13 -0.04 7.13 5.46 2ct6A19 TRP 55 HH2 -0.23 0.01 -0.16 -0.04 7.19 6.78 2ct6A19 MET 56 H 0.41 0.73 -0.05 -0.55 8.47 9.01 2ct6A19 MET 56 HA -0.09 -0.01 0.30 -0.75 4.52 3.97 2ct6A19 MET 56 HB2 0.44 -0.03 0.06 -0.04 2.15 2.58 2ct6A19 MET 56 HB3 0.31 0.11 0.10 -0.04 2.03 2.51 2ct6A19 MET 56 HG2 0.23 0.01 -0.25 -0.04 2.63 2.58 2ct6A19 MET 56 HG3 -0.13 0.01 -0.06 -0.04 2.56 2.35 2ct6A19 MET 56 HE3 0.41 -0.01 -0.27 -0.04 2.10 2.19 2ct6A19 TYR 57 H 0.23 0.64 -0.15 -0.55 8.29 8.46 2ct6A19 TYR 57 HA -0.05 -0.01 0.38 -0.75 4.56 4.13 2ct6A19 TYR 57 HB2 -0.01 0.24 0.13 -0.04 3.06 3.38 2ct6A19 TYR 57 HB3 -0.03 -0.06 0.08 -0.04 2.98 2.93 2ct6A19 TYR 57 HD2 0.03 -0.06 -0.09 -0.04 7.15 7.00 2ct6A19 TYR 57 HE2 0.05 -0.05 -0.08 -0.04 6.85 6.74 2ct6A19 LYS 58 H -0.16 0.56 -0.73 -0.55 8.42 7.54 2ct6A19 LYS 58 HA -0.16 0.09 0.82 -0.75 4.32 4.32 2ct6A19 LYS 58 HB2 -0.48 0.13 0.15 -0.04 1.87 1.63 2ct6A19 LYS 58 HB3 -0.28 -0.12 0.13 -0.04 1.79 1.48 2ct6A19 LYS 58 HG2 -0.05 -0.01 -0.20 -0.04 1.46 1.15 2ct6A19 LYS 58 HG3 -0.07 0.14 -0.13 -0.04 1.46 1.35 2ct6A19 LYS 58 HD2 -0.11 -0.03 -0.01 -0.04 1.69 1.49 2ct6A19 LYS 58 HD3 -0.07 -0.02 -0.01 -0.04 1.68 1.54 2ct6A19 LYS 58 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2ct6A19 LYS 58 HE3 -0.01 -0.00 -0.14 -0.04 2.99 2.80 2ct6A19 ASN 59 H -0.38 0.61 -0.17 -0.55 8.53 8.04 2ct6A19 ASN 59 HA -0.41 0.15 0.93 -0.75 4.76 4.68 2ct6A19 ASN 59 HB2 -0.81 0.01 0.10 -0.04 2.88 2.14 2ct6A19 ASN 59 HB3 -0.32 -0.10 0.17 -0.04 2.79 2.50 2ct6A19 ASN 59 HD21 -1.30 0.32 -0.21 -0.04 7.03 5.80 2ct6A19 ASN 59 HD22 -2.42 -0.11 -0.17 -0.04 7.74 4.99 2ct6A19 VAL 60 H -0.23 0.26 -0.38 -0.55 8.24 7.34 2ct6A19 VAL 60 HA -0.56 0.09 0.66 -0.75 4.13 3.57 2ct6A19 VAL 60 HB -0.10 0.02 -0.00 -0.04 2.12 1.99 2ct6A19 VAL 60 HG13 -0.04 -0.03 -0.13 -0.04 0.97 0.73 2ct6A19 VAL 60 HG23 -0.11 -0.00 -0.28 -0.04 0.95 0.51 2ct6A19 PRO 61 HA -0.05 0.22 0.53 -0.51 4.44 4.63 2ct6A19 PRO 61 HB2 0.02 -0.17 0.09 -0.04 2.28 2.18 2ct6A19 PRO 61 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 2ct6A19 PRO 61 HG2 0.14 -0.03 0.00 -0.04 2.03 2.10 2ct6A19 PRO 61 HG3 0.12 0.10 0.02 -0.04 2.03 2.23 2ct6A19 PRO 61 HD2 0.09 0.07 0.13 -0.04 3.68 3.93 2ct6A19 PRO 61 HD3 -0.15 0.22 0.02 -0.04 3.65 3.70 2ct6A19 PRO 62 HA -0.03 0.19 0.55 -0.51 4.44 4.63 2ct6A19 PRO 62 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 2ct6A19 PRO 62 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 2ct6A19 PRO 62 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2ct6A19 PRO 62 HG3 -0.02 0.08 0.11 -0.04 2.03 2.15 2ct6A19 PRO 62 HD2 -0.01 0.04 0.24 -0.04 3.68 3.92 2ct6A19 PRO 62 HD3 -0.03 0.21 0.25 -0.04 3.65 4.04 2ct6A19 GLU 63 H 0.01 0.10 -0.07 -0.55 8.60 8.09 2ct6A19 GLU 63 HA 0.00 0.14 0.41 -0.75 4.29 4.10 2ct6A19 GLU 63 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 2ct6A19 GLU 63 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 2ct6A19 GLU 63 HG2 0.04 -0.09 -0.15 -0.04 2.34 2.10 2ct6A19 GLU 63 HG3 0.02 0.04 -0.32 -0.04 2.34 2.04 2ct6A19 LYS 64 H 0.04 0.00 -0.67 -0.55 8.42 7.24 2ct6A19 LYS 64 HA 0.04 0.14 0.72 -0.75 4.32 4.47 2ct6A19 LYS 64 HB2 0.16 0.10 -0.00 -0.04 1.87 2.08 2ct6A19 LYS 64 HB3 0.21 -0.08 -0.01 -0.04 1.79 1.86 2ct6A19 LYS 64 HG2 0.10 -0.11 -0.20 -0.04 1.46 1.21 2ct6A19 LYS 64 HG3 0.29 0.04 -0.04 -0.04 1.46 1.71 2ct6A19 LYS 64 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 2ct6A19 LYS 64 HD3 0.02 0.09 -0.14 -0.04 1.68 1.62 2ct6A19 LYS 64 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 2ct6A19 LYS 64 HE3 -0.10 0.03 -0.01 -0.04 2.99 2.86 2ct6A19 LYS 65 H 0.01 0.14 -0.18 -0.55 8.42 7.83 2ct6A19 LYS 65 HA -0.01 -0.07 0.29 -0.75 4.32 3.78 2ct6A19 LYS 65 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 2ct6A19 LYS 65 HB3 -0.03 0.16 -0.15 -0.04 1.79 1.72 2ct6A19 LYS 65 HG2 -0.10 -0.14 -0.16 -0.04 1.46 1.02 2ct6A19 LYS 65 HG3 -0.06 0.25 -0.10 -0.04 1.46 1.51 2ct6A19 LYS 65 HD2 -0.06 -0.06 -0.08 -0.04 1.69 1.45 2ct6A19 LYS 65 HD3 -0.12 -0.06 -0.43 -0.04 1.68 1.03 2ct6A19 LYS 65 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.82 2ct6A19 LYS 65 HE3 -0.08 -0.07 -0.25 -0.04 2.99 2.55 2ct6A19 PRO 66 HA 0.02 0.13 0.59 -0.51 4.44 4.67 2ct6A19 PRO 66 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 2ct6A19 PRO 66 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 2ct6A19 PRO 66 HG2 -0.05 -0.05 0.18 -0.04 2.03 2.07 2ct6A19 PRO 66 HG3 0.00 0.25 0.16 -0.04 2.03 2.40 2ct6A19 PRO 66 HD2 -0.04 0.11 0.24 -0.04 3.68 3.95 2ct6A19 PRO 66 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 2ct6A19 THR 67 H -0.01 0.08 0.01 -0.55 8.28 7.81 2ct6A19 THR 67 HA 0.04 0.20 0.81 -0.75 4.39 4.69 2ct6A19 THR 67 HB 0.10 0.10 0.07 -0.04 4.32 4.56 2ct6A19 THR 67 HG23 0.20 -0.00 0.03 -0.04 1.22 1.41 2ct6A19 GLN 68 H 0.05 0.09 0.12 -0.55 8.47 8.18 2ct6A19 GLN 68 HA -0.00 0.22 0.76 -0.75 4.36 4.59 2ct6A19 GLN 68 HB2 0.01 0.01 0.03 -0.04 2.15 2.16 2ct6A19 GLN 68 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 2ct6A19 GLN 68 HG2 0.03 -0.05 0.13 -0.04 2.40 2.48 2ct6A19 GLN 68 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 2ct6A19 GLN 68 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 2ct6A19 GLN 68 HE22 0.01 -0.00 0.01 -0.04 7.69 7.66 2ct6A19 GLY 69 H -0.02 0.21 0.07 -0.55 8.43 8.14 2ct6A19 GLY 69 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.81 2ct6A19 GLY 69 HA3 -0.01 0.12 0.86 -0.51 4.01 4.47 2ct6A19 ASN 70 H -0.06 0.18 0.00 -0.55 8.53 8.10 2ct6A19 ASN 70 HA -0.29 0.28 0.94 -0.75 4.76 4.94 2ct6A19 ASN 70 HB2 -1.11 0.14 -0.01 -0.04 2.88 1.86 2ct6A19 ASN 70 HB3 -0.30 0.00 0.02 -0.04 2.79 2.47 2ct6A19 ASN 70 HD21 0.11 -0.05 -0.04 -0.04 7.03 7.00 2ct6A19 ASN 70 HD22 0.06 0.12 -0.18 -0.04 7.74 7.69 2ct6A19 PRO 71 HA -0.12 0.04 0.52 -0.51 4.44 4.36 2ct6A19 PRO 71 HB2 -0.01 0.02 -0.15 -0.04 2.28 2.09 2ct6A19 PRO 71 HB3 -0.09 0.06 -0.00 -0.04 2.02 1.95 2ct6A19 PRO 71 HG2 -0.19 -0.03 -0.08 -0.04 2.03 1.69 2ct6A19 PRO 71 HG3 -0.20 0.20 0.04 -0.04 2.03 2.04 2ct6A19 PRO 71 HD2 -2.06 0.03 0.18 -0.04 3.68 1.79 2ct6A19 PRO 71 HD3 -0.50 0.22 0.22 -0.04 3.65 3.55 2ct6A19 LEU 72 H -0.03 0.18 0.19 -0.55 8.37 8.17 2ct6A19 LEU 72 HA 0.06 0.18 0.83 -0.75 4.35 4.66 2ct6A19 LEU 72 HB2 -0.20 -0.04 0.04 -0.04 1.64 1.40 2ct6A19 LEU 72 HB3 -0.30 -0.01 0.06 -0.04 1.64 1.35 2ct6A19 LEU 72 HG -0.07 0.10 -0.44 -0.04 1.64 1.19 2ct6A19 LEU 72 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.50 2ct6A19 LEU 72 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 2ct6A19 PRO 73 HA 0.12 0.14 0.12 -0.51 4.44 4.31 2ct6A19 PRO 73 HB2 0.06 0.01 0.07 -0.04 2.28 2.39 2ct6A19 PRO 73 HB3 0.15 0.14 -0.12 -0.04 2.02 2.14 2ct6A19 PRO 73 HG2 0.01 -0.01 0.00 -0.04 2.03 1.98 2ct6A19 PRO 73 HG3 0.08 -0.05 -0.15 -0.04 2.03 1.87 2ct6A19 PRO 73 HD2 -0.10 0.09 0.13 -0.04 3.68 3.76 2ct6A19 PRO 73 HD3 0.08 0.20 0.09 -0.04 3.65 3.98 2ct6A19 PRO 74 HA 0.11 0.19 0.44 -0.51 4.44 4.67 2ct6A19 PRO 74 HB2 0.08 0.03 -0.05 -0.04 2.28 2.30 2ct6A19 PRO 74 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 2ct6A19 PRO 74 HG2 0.21 -0.06 -0.01 -0.04 2.03 2.13 2ct6A19 PRO 74 HG3 0.07 0.04 -0.43 -0.04 2.03 1.66 2ct6A19 PRO 74 HD2 0.10 -0.02 0.29 -0.04 3.68 4.00 2ct6A19 PRO 74 HD3 -0.02 0.15 0.33 -0.04 3.65 4.08 2ct6A19 GLN 75 H 0.20 0.44 0.08 -0.55 8.47 8.64 2ct6A19 GLN 75 HA 0.12 0.13 0.82 -0.75 4.36 4.68 2ct6A19 GLN 75 HB2 0.34 -0.10 0.03 -0.04 2.15 2.38 2ct6A19 GLN 75 HB3 0.37 0.12 -0.04 -0.04 2.02 2.43 2ct6A19 GLN 75 HG2 0.16 0.14 -0.69 -0.04 2.40 1.97 2ct6A19 GLN 75 HG3 0.23 -0.07 -0.48 -0.04 2.39 2.03 2ct6A19 GLN 75 HE21 0.10 0.36 0.02 -0.04 6.97 7.40 2ct6A19 GLN 75 HE22 0.12 -0.03 -0.07 -0.04 7.69 7.67 2ct6A19 ILE 76 H 0.03 0.30 0.13 -0.55 8.25 8.16 2ct6A19 ILE 76 HA 0.04 0.03 0.49 -0.75 4.18 3.98 2ct6A19 ILE 76 HB -0.08 0.24 0.20 -0.04 1.89 2.21 2ct6A19 ILE 76 HG12 -0.16 0.03 -0.06 -0.04 1.49 1.26 2ct6A19 ILE 76 HG13 -0.05 -0.08 -0.03 -0.04 1.21 1.00 2ct6A19 ILE 76 HG23 -0.35 0.01 -0.19 -0.04 0.93 0.36 2ct6A19 ILE 76 HD13 0.06 0.04 -0.10 -0.04 0.88 0.85 2ct6A19 PHE 77 H 0.11 0.28 0.03 -0.55 8.34 8.21 2ct6A19 PHE 77 HA 0.01 0.06 0.70 -0.75 4.62 4.64 2ct6A19 PHE 77 HB2 -0.12 0.14 0.10 -0.04 3.15 3.23 2ct6A19 PHE 77 HB3 -0.03 -0.02 -0.15 -0.04 3.06 2.83 2ct6A19 PHE 77 HD2 -0.12 0.09 -0.34 -0.04 7.28 6.86 2ct6A19 PHE 77 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.21 2ct6A19 PHE 77 HZ -0.43 0.35 0.01 -0.04 7.32 7.21 2ct6A19 ASN 78 H 0.04 0.43 0.13 -0.55 8.53 8.59 2ct6A19 ASN 78 HA 0.05 0.06 0.74 -0.75 4.76 4.86 2ct6A19 ASN 78 HB2 -0.06 0.20 0.21 -0.04 2.88 3.18 2ct6A19 ASN 78 HB3 0.01 -0.04 0.28 -0.04 2.79 3.00 2ct6A19 ASN 78 HD21 -0.04 0.42 -0.11 -0.04 7.03 7.27 2ct6A19 ASN 78 HD22 0.01 -0.09 -0.20 -0.04 7.74 7.42 2ct6A19 GLY 79 H 0.06 0.31 0.28 -0.55 8.43 8.53 2ct6A19 GLY 79 HA2 0.01 0.01 0.42 -0.51 4.01 3.94 2ct6A19 GLY 79 HA3 0.04 0.04 0.52 -0.51 4.01 4.10 2ct6A19 ASP 80 H 0.09 0.25 0.30 -0.55 8.40 8.50 2ct6A19 ASP 80 HA 0.08 0.20 0.73 -0.75 4.63 4.88 2ct6A19 ASP 80 HB2 0.26 0.01 0.15 -0.04 2.71 3.09 2ct6A19 ASP 80 HB3 0.04 0.00 -0.09 -0.04 2.70 2.61 2ct6A19 ARG 81 H 0.19 0.50 0.02 -0.55 8.46 8.61 2ct6A19 ARG 81 HA 0.23 0.17 1.00 -0.75 4.34 4.98 2ct6A19 ARG 81 HB2 0.10 -0.00 0.17 -0.04 1.90 2.13 2ct6A19 ARG 81 HB3 0.08 0.05 0.02 -0.04 1.80 1.91 2ct6A19 ARG 81 HG2 0.11 0.04 0.06 -0.04 1.67 1.83 2ct6A19 ARG 81 HG3 0.10 -0.04 0.01 -0.04 1.67 1.70 2ct6A19 ARG 81 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 2ct6A19 ARG 81 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 2ct6A19 TYR 82 H 0.37 0.15 0.12 -0.55 8.29 8.38 2ct6A19 TYR 82 HA -0.14 0.02 0.42 -0.75 4.56 4.11 2ct6A19 TYR 82 HB2 0.26 0.05 0.14 -0.04 3.06 3.47 2ct6A19 TYR 82 HB3 0.06 -0.04 0.15 -0.04 2.98 3.11 2ct6A19 TYR 82 HD2 -0.62 -0.04 0.00 -0.04 7.15 6.45 2ct6A19 TYR 82 HE2 -0.16 -0.10 -0.06 -0.04 6.85 6.49 2ct6A19 CYS 83 H -0.48 0.24 0.25 -0.55 8.50 7.96 2ct6A19 CYS 83 HA -0.29 0.23 0.78 -0.75 4.58 4.55 2ct6A19 CYS 83 HB2 -0.50 -0.08 -0.03 -0.04 2.97 2.32 2ct6A19 CYS 83 HB3 -1.17 0.03 -0.04 -0.04 2.97 1.75 2ct6A19 GLY 84 H -0.30 0.33 0.21 -0.55 8.43 8.13 2ct6A19 GLY 84 HA2 -0.35 0.07 0.34 -0.51 4.01 3.57 2ct6A19 GLY 84 HA3 0.15 0.06 0.47 -0.51 4.01 4.18 2ct6A19 ASP 85 H 0.04 0.15 0.17 -0.55 8.40 8.21 2ct6A19 ASP 85 HA 0.13 0.17 0.69 -0.75 4.63 4.87 2ct6A19 ASP 85 HB2 0.13 0.12 0.28 -0.04 2.71 3.20 2ct6A19 ASP 85 HB3 0.12 0.13 0.17 -0.04 2.70 3.08 2ct6A19 TYR 86 H 0.25 0.37 0.15 -0.55 8.29 8.51 2ct6A19 TYR 86 HA 0.29 0.04 0.29 -0.75 4.56 4.44 2ct6A19 TYR 86 HB2 0.11 0.03 0.13 -0.04 3.06 3.29 2ct6A19 TYR 86 HB3 0.05 0.04 0.12 -0.04 2.98 3.15 2ct6A19 TYR 86 HD2 0.16 0.03 -0.05 -0.04 7.15 7.25 2ct6A19 TYR 86 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 2ct6A19 ASP 87 H 0.08 0.11 -0.37 -0.55 8.40 7.68 2ct6A19 ASP 87 HA -0.25 0.07 0.31 -0.75 4.63 4.01 2ct6A19 ASP 87 HB2 -0.01 0.05 0.08 -0.04 2.71 2.78 2ct6A19 ASP 87 HB3 -0.05 -0.04 0.04 -0.04 2.70 2.60 2ct6A19 SER 88 H -0.11 0.13 -0.20 -0.55 8.46 7.73 2ct6A19 SER 88 HA -0.33 0.09 0.38 -0.75 4.49 3.88 2ct6A19 SER 88 HB2 -0.16 -0.11 0.10 -0.04 3.95 3.74 2ct6A19 SER 88 HB3 -1.18 0.05 -0.14 -0.04 3.93 2.62 2ct6A19 PHE 89 H -0.18 0.50 -0.16 -0.55 8.34 7.95 2ct6A19 PHE 89 HA -0.58 0.00 0.21 -0.75 4.62 3.50 2ct6A19 PHE 89 HB2 0.21 0.02 -0.06 -0.04 3.15 3.27 2ct6A19 PHE 89 HB3 -0.06 0.02 -0.00 -0.04 3.06 2.97 2ct6A19 PHE 89 HD2 -0.02 -0.05 -0.04 -0.04 7.28 7.13 2ct6A19 PHE 89 HE2 -0.44 -0.05 -0.25 -0.04 7.38 6.61 2ct6A19 PHE 89 HZ -0.11 0.19 0.00 -0.04 7.32 7.36 2ct6A19 PHE 90 H -0.34 0.64 -0.49 -0.55 8.34 7.60 2ct6A19 PHE 90 HA -0.90 -0.01 0.52 -0.75 4.62 3.47 2ct6A19 PHE 90 HB2 -1.01 0.16 0.13 -0.04 3.15 2.39 2ct6A19 PHE 90 HB3 -0.54 0.16 0.13 -0.04 3.06 2.77 2ct6A19 PHE 90 HD2 -0.43 0.01 -0.12 -0.04 7.28 6.71 2ct6A19 PHE 90 HE2 -0.06 -0.00 -0.01 -0.04 7.38 7.27 2ct6A19 PHE 90 HZ -0.06 0.00 -0.01 -0.04 7.32 7.22 2ct6A19 GLU 91 H -0.23 0.60 0.08 -0.55 8.60 8.50 2ct6A19 GLU 91 HA -0.09 -0.01 0.42 -0.75 4.29 3.85 2ct6A19 GLU 91 HB2 -0.21 0.15 0.25 -0.04 2.09 2.24 2ct6A19 GLU 91 HB3 -0.17 -0.04 0.01 -0.04 1.99 1.75 2ct6A19 GLU 91 HG2 -0.07 -0.04 0.09 -0.04 2.34 2.27 2ct6A19 GLU 91 HG3 -0.10 0.02 0.06 -0.04 2.34 2.27 2ct6A19 SER 92 H -0.40 0.36 -0.78 -0.55 8.46 7.09 2ct6A19 SER 92 HA -0.16 0.20 0.72 -0.75 4.49 4.50 2ct6A19 SER 92 HB2 -0.27 0.16 -0.06 -0.04 3.95 3.74 2ct6A19 SER 92 HB3 -0.05 -0.26 -0.29 -0.04 3.93 3.30 2ct6A19 LYS 93 H -0.51 0.41 -0.00 -0.55 8.42 7.76 2ct6A19 LYS 93 HA -0.34 -0.05 0.60 -0.75 4.32 3.78 2ct6A19 LYS 93 HB2 -0.91 0.11 0.36 -0.04 1.87 1.39 2ct6A19 LYS 93 HB3 -0.58 0.01 0.07 -0.04 1.79 1.25 2ct6A19 LYS 93 HG2 -1.14 -0.08 0.08 -0.04 1.46 0.27 2ct6A19 LYS 93 HG3 -1.29 0.19 0.07 -0.04 1.46 0.38 2ct6A19 LYS 93 HD2 -0.48 -0.00 0.02 -0.04 1.69 1.19 2ct6A19 LYS 93 HD3 -0.84 0.03 0.00 -0.04 1.68 0.83 2ct6A19 LYS 93 HE2 -0.90 0.01 -0.08 -0.04 2.99 1.98 2ct6A19 LYS 93 HE3 -2.22 -0.01 -0.17 -0.04 2.99 0.55 2ct6A19 GLU 94 H -0.39 0.52 0.09 -0.55 8.60 8.28 2ct6A19 GLU 94 HA -0.17 0.05 0.33 -0.75 4.29 3.75 2ct6A19 GLU 94 HB2 -0.13 0.06 0.02 -0.04 2.09 2.00 2ct6A19 GLU 94 HB3 -0.08 0.00 0.04 -0.04 1.99 1.91 2ct6A19 GLU 94 HG2 -0.28 -0.03 0.06 -0.04 2.34 2.04 2ct6A19 GLU 94 HG3 -0.34 0.08 0.07 -0.04 2.34 2.11 2ct6A19 SER 95 H -0.14 -0.04 -1.03 -0.55 8.46 6.70 2ct6A19 SER 95 HA -0.04 0.16 0.72 -0.75 4.49 4.58 2ct6A19 SER 95 HB2 -0.09 0.14 0.04 -0.04 3.95 4.01 2ct6A19 SER 95 HB3 -0.04 -0.05 -0.10 -0.04 3.93 3.70 2ct6A19 ASN 96 H -0.07 0.16 -0.14 -0.55 8.53 7.93 2ct6A19 ASN 96 HA 0.08 -0.04 0.47 -0.75 4.76 4.52 2ct6A19 ASN 96 HB2 0.03 0.03 -0.27 -0.04 2.88 2.62 2ct6A19 ASN 96 HB3 0.04 0.14 0.43 -0.04 2.79 3.35 2ct6A19 ASN 96 HD21 0.11 -0.02 0.05 -0.04 7.03 7.13 2ct6A19 ASN 96 HD22 0.11 -0.03 0.19 -0.04 7.74 7.96 2ct6A19 THR 97 H 0.01 0.86 0.25 -0.55 8.28 8.85 2ct6A19 THR 97 HA 0.13 0.20 0.86 -0.75 4.39 4.82 2ct6A19 THR 97 HB 0.07 -0.07 0.05 -0.04 4.32 4.32 2ct6A19 THR 97 HG23 0.02 0.06 -0.27 -0.04 1.22 0.99 2ct6A19 VAL 98 H 0.07 0.22 -0.06 -0.55 8.24 7.92 2ct6A19 VAL 98 HA 0.26 0.06 0.26 -0.75 4.13 3.96 2ct6A19 VAL 98 HB 0.07 0.00 0.04 -0.04 2.12 2.19 2ct6A19 VAL 98 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.72 2ct6A19 VAL 98 HG23 -0.37 0.03 -0.05 -0.04 0.95 0.51 2ct6A19 PHE 99 H 0.44 0.16 -0.32 -0.55 8.34 8.07 2ct6A19 PHE 99 HA 0.10 0.10 0.34 -0.75 4.62 4.41 2ct6A19 PHE 99 HB2 0.09 0.02 0.03 -0.04 3.15 3.25 2ct6A19 PHE 99 HB3 0.07 -0.19 0.04 -0.04 3.06 2.93 2ct6A19 PHE 99 HD2 0.12 -0.08 0.01 -0.04 7.28 7.29 2ct6A19 PHE 99 HE2 0.09 0.09 0.01 -0.04 7.38 7.53 2ct6A19 PHE 99 HZ 0.01 0.13 0.02 -0.04 7.32 7.44 2ct6A19 SER 100 H 0.24 0.19 -0.19 -0.55 8.46 8.16 2ct6A19 SER 100 HA 0.11 -0.01 0.38 -0.75 4.49 4.22 2ct6A19 SER 100 HB2 0.10 -0.04 0.09 -0.04 3.95 4.07 2ct6A19 SER 100 HB3 0.11 0.07 0.07 -0.04 3.93 4.14 2ct6A19 PHE 101 H 0.23 0.88 -0.09 -0.55 8.34 8.81 2ct6A19 PHE 101 HA -0.02 0.04 0.27 -0.75 4.62 4.16 2ct6A19 PHE 101 HB2 -0.03 -0.07 -0.15 -0.04 3.15 2.86 2ct6A19 PHE 101 HB3 -0.01 0.05 0.03 -0.04 3.06 3.10 2ct6A19 PHE 101 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 2ct6A19 PHE 101 HE2 -0.08 0.11 -0.45 -0.04 7.38 6.92 2ct6A19 PHE 101 HZ -0.10 0.05 -0.22 -0.04 7.32 7.01 2ct6A19 LEU 102 H -0.04 0.50 -0.34 -0.55 8.37 7.95 2ct6A19 LEU 102 HA -0.54 0.04 0.56 -0.75 4.35 3.65 2ct6A19 LEU 102 HB2 -0.10 0.04 -0.04 -0.04 1.64 1.50 2ct6A19 LEU 102 HB3 -0.20 -0.10 -0.01 -0.04 1.64 1.30 2ct6A19 LEU 102 HG -0.18 0.10 -0.06 -0.04 1.64 1.46 2ct6A19 LEU 102 HD13 -0.10 -0.03 -0.28 -0.04 0.93 0.48 2ct6A19 LEU 102 HD23 -0.29 -0.04 -0.11 -0.04 0.89 0.41 2ct6A19 GLY 103 H -0.01 0.11 -0.30 -0.55 8.43 7.69 2ct6A19 GLY 103 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 2ct6A19 GLY 103 HA3 -0.01 0.09 0.75 -0.51 4.01 4.33 2ct6A19 LEU 104 H 0.09 0.83 0.21 -0.55 8.37 8.96 2ct6A19 LEU 104 HA 0.08 0.17 0.78 -0.75 4.35 4.63 2ct6A19 LEU 104 HB2 0.30 -0.18 0.21 -0.04 1.64 1.92 2ct6A19 LEU 104 HB3 0.24 0.06 0.12 -0.04 1.64 2.02 2ct6A19 LEU 104 HG 0.04 0.00 -0.13 -0.04 1.64 1.51 2ct6A19 LEU 104 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 2ct6A19 LEU 104 HD23 0.06 0.04 -0.08 -0.04 0.89 0.87 2ct6A19 LYS 105 H 0.26 0.06 -0.03 -0.55 8.42 8.16 2ct6A19 LYS 105 HA 0.02 -0.01 0.32 -0.75 4.32 3.89 2ct6A19 LYS 105 HB2 0.08 -0.09 -0.35 -0.04 1.87 1.47 2ct6A19 LYS 105 HB3 0.04 0.08 0.18 -0.04 1.79 2.05 2ct6A19 LYS 105 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 2ct6A19 LYS 105 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.41 2ct6A19 LYS 105 HD2 0.06 -0.06 -0.05 -0.04 1.69 1.59 2ct6A19 LYS 105 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 2ct6A19 LYS 105 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 2ct6A19 LYS 105 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 2ct6A19 SER 106 H 0.04 0.61 0.32 -0.55 8.46 8.89 2ct6A19 SER 106 HA 0.02 -0.10 0.36 -0.75 4.49 4.01 2ct6A19 SER 106 HB2 0.04 0.17 0.17 -0.04 3.95 4.29 2ct6A19 SER 106 HB3 0.03 -0.07 0.03 -0.04 3.93 3.88 2ct6A19 GLY 107 H 0.00 -0.02 0.19 -0.55 8.43 8.06 2ct6A19 GLY 107 HA2 0.00 -0.00 0.40 -0.51 4.01 3.89 2ct6A19 GLY 107 HA3 0.02 -0.01 0.30 -0.51 4.01 3.80 2ct6A19 PRO 108 HA 0.01 0.11 0.51 -0.51 4.44 4.56 2ct6A19 PRO 108 HB2 0.02 0.08 0.12 -0.04 2.28 2.46 2ct6A19 PRO 108 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2ct6A19 PRO 108 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 2ct6A19 PRO 108 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2ct6A19 PRO 108 HD2 0.01 0.07 0.14 -0.04 3.68 3.85 2ct6A19 PRO 108 HD3 -0.00 0.06 0.19 -0.04 3.65 3.86 2ct6A19 SER 109 H 0.13 0.36 0.17 -0.55 8.46 8.58 2ct6A19 SER 109 HA 0.08 -0.09 0.29 -0.75 4.49 4.02 2ct6A19 SER 109 HB2 0.20 0.00 0.20 -0.04 3.95 4.31 2ct6A19 SER 109 HB3 0.11 -0.05 0.10 -0.04 3.93 4.04 2ct6A19 SER 110 H 0.05 -0.10 0.23 -0.55 8.46 8.09 2ct6A19 SER 110 HA 0.06 0.62 1.13 -0.75 4.49 5.55 2ct6A19 SER 110 HB2 0.03 0.05 0.17 -0.04 3.95 4.17 2ct6A19 SER 110 HB3 0.03 -0.11 0.02 -0.04 3.93 3.82 2ct6A19 GLY 111 H 0.02 0.08 0.09 -0.55 8.43 8.08 2ct6A19 GLY 111 HA2 0.00 0.18 0.37 -0.51 4.01 4.06 2ct6A19 GLY 111 HA3 0.01 0.05 0.18 -0.51 4.01 3.74