============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 117.367 148.217 86.320 -99.200 -91.000 TYR 9 0.840 113.689 144.989 87.739 -99.200 -91.000 HIS 24 0.900 126.398 150.929 76.806 -99.200 -91.000 HIS 28 0.900 134.172 152.988 75.457 -99.200 -91.000 PHE 35 1.000 142.084 164.294 72.186 -99.200 -91.000 TRP 46 1.040 130.292 151.344 69.725 -99.200 -91.000 TRP6 46 1.020 130.096 151.695 72.061 -99.200 -91.000 HIS 50 0.900 139.046 165.918 68.422 -99.200 -91.000 TYR 53 0.840 135.875 155.987 62.075 -99.200 -91.000 TYR 60 0.840 124.884 145.461 75.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jj2Y1 ARG 10 HA -0.04 0.06 0.12 -0.75 4.34 3.73 1jj2Y1 ARG 10 HB2 -0.01 -0.09 0.18 -0.04 1.90 1.94 1jj2Y1 ARG 10 HB3 -0.01 0.10 0.08 -0.04 1.80 1.93 1jj2Y1 ARG 10 HG2 -0.01 0.09 0.01 -0.04 1.67 1.72 1jj2Y1 ARG 10 HG3 -0.03 -0.37 -0.08 -0.04 1.67 1.15 1jj2Y1 ARG 10 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 1jj2Y1 ARG 10 HD3 0.00 0.08 0.02 -0.04 3.22 3.29 1jj2Y1 THR 11 H -0.03 0.14 0.09 -0.55 8.28 7.93 1jj2Y1 THR 11 HA -0.33 0.10 0.41 -0.75 4.39 3.82 1jj2Y1 THR 11 HB 0.04 -0.01 0.17 -0.04 4.32 4.48 1jj2Y1 THR 11 HG23 0.12 -0.01 -0.15 -0.04 1.22 1.15 1jj2Y1 GLY 12 H -0.06 0.15 -0.52 -0.55 8.43 7.46 1jj2Y1 GLY 12 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1jj2Y1 GLY 12 HA3 -0.02 0.06 0.24 -0.51 4.01 3.78 1jj2Y1 ARG 13 H -0.18 0.34 -0.34 -0.55 8.46 7.73 1jj2Y1 ARG 13 HA -0.04 0.05 0.42 -0.75 4.34 4.02 1jj2Y1 ARG 13 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.84 1jj2Y1 ARG 13 HB3 -0.12 0.03 0.08 -0.04 1.80 1.75 1jj2Y1 ARG 13 HG2 -0.58 0.10 0.02 -0.04 1.67 1.18 1jj2Y1 ARG 13 HG3 -0.68 -0.02 -0.24 -0.04 1.67 0.69 1jj2Y1 ARG 13 HD2 -0.15 -0.05 -0.05 -0.04 3.22 2.93 1jj2Y1 ARG 13 HD3 -0.15 0.00 0.00 -0.04 3.22 3.03 1jj2Y1 PHE 14 H -0.03 0.49 -0.40 -0.55 8.34 7.85 1jj2Y1 PHE 14 HA 0.11 0.06 0.54 -0.75 4.62 4.57 1jj2Y1 PHE 14 HB2 0.10 0.24 0.10 -0.04 3.15 3.55 1jj2Y1 PHE 14 HB3 0.19 -0.03 0.07 -0.04 3.06 3.25 1jj2Y1 PHE 14 HD2 0.18 0.02 -0.04 -0.04 7.28 7.40 1jj2Y1 PHE 14 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 1jj2Y1 PHE 14 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 1jj2Y1 GLY 15 H 0.08 0.37 -0.33 -0.55 8.43 8.00 1jj2Y1 GLY 15 HA2 0.03 0.04 0.31 -0.51 4.01 3.87 1jj2Y1 GLY 15 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1jj2Y1 PRO 16 HA -0.02 0.13 0.62 -0.51 4.44 4.66 1jj2Y1 PRO 16 HB2 -0.03 -0.02 0.18 -0.04 2.28 2.37 1jj2Y1 PRO 16 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1jj2Y1 PRO 16 HG2 -0.06 0.02 -0.04 -0.04 2.03 1.92 1jj2Y1 PRO 16 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 1jj2Y1 PRO 16 HD2 -0.04 0.13 0.19 -0.04 3.68 3.92 1jj2Y1 PRO 16 HD3 -0.01 0.08 0.16 -0.04 3.65 3.83 1jj2Y1 ARG 17 H -0.15 0.52 -0.41 -0.55 8.46 7.87 1jj2Y1 ARG 17 HA -0.26 0.10 0.81 -0.75 4.34 4.24 1jj2Y1 ARG 17 HB2 -0.99 0.20 0.08 -0.04 1.90 1.15 1jj2Y1 ARG 17 HB3 -1.18 -0.10 0.09 -0.04 1.80 0.57 1jj2Y1 ARG 17 HG2 -0.24 -0.04 -0.04 -0.04 1.67 1.31 1jj2Y1 ARG 17 HG3 -0.21 0.01 -0.01 -0.04 1.67 1.43 1jj2Y1 ARG 17 HD2 -0.30 -0.05 0.01 -0.04 3.22 2.85 1jj2Y1 ARG 17 HD3 -0.13 -0.02 -0.01 -0.04 3.22 3.02 1jj2Y1 TYR 18 H -0.25 0.13 0.13 -0.55 8.29 7.74 1jj2Y1 TYR 18 HA -0.08 -0.01 0.39 -0.75 4.56 4.11 1jj2Y1 TYR 18 HB2 -0.17 0.27 0.11 -0.04 3.06 3.23 1jj2Y1 TYR 18 HB3 -0.19 -0.09 0.07 -0.04 2.98 2.73 1jj2Y1 TYR 18 HD2 -0.47 0.03 -0.04 -0.04 7.15 6.63 1jj2Y1 TYR 18 HE2 -0.25 0.02 -0.02 -0.04 6.85 6.56 1jj2Y1 GLY 19 H 0.01 0.25 -0.53 -0.55 8.43 7.61 1jj2Y1 GLY 19 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1jj2Y1 GLY 19 HA3 0.03 0.11 0.64 -0.51 4.01 4.28 1jj2Y1 LEU 20 H 0.02 0.15 0.13 -0.55 8.37 8.11 1jj2Y1 LEU 20 HA 0.04 0.13 0.35 -0.75 4.35 4.11 1jj2Y1 LEU 20 HB2 0.02 -0.05 0.20 -0.04 1.64 1.76 1jj2Y1 LEU 20 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 1jj2Y1 LEU 20 HG 0.01 -0.00 0.07 -0.04 1.64 1.68 1jj2Y1 LEU 20 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1jj2Y1 LEU 20 HD23 0.02 0.02 -0.00 -0.04 0.89 0.88 1jj2Y1 LYS 21 H 0.02 0.13 0.05 -0.55 8.42 8.06 1jj2Y1 LYS 21 HA 0.01 0.06 0.40 -0.75 4.32 4.05 1jj2Y1 LYS 21 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1jj2Y1 LYS 21 HB3 0.00 0.06 -0.01 -0.04 1.79 1.80 1jj2Y1 LYS 21 HG2 0.01 0.03 0.05 -0.04 1.46 1.50 1jj2Y1 LYS 21 HG3 0.01 -0.04 0.09 -0.04 1.46 1.47 1jj2Y1 LYS 21 HD2 0.00 0.01 0.03 -0.04 1.69 1.70 1jj2Y1 LYS 21 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1jj2Y1 LYS 21 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1jj2Y1 LYS 21 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1jj2Y1 ILE 22 H 0.01 0.14 -0.22 -0.55 8.25 7.63 1jj2Y1 ILE 22 HA -0.02 0.03 0.35 -0.75 4.18 3.79 1jj2Y1 ILE 22 HB 0.01 0.19 -0.01 -0.04 1.89 2.04 1jj2Y1 ILE 22 HG12 -0.07 -0.02 0.04 -0.04 1.49 1.41 1jj2Y1 ILE 22 HG13 -0.02 -0.09 0.05 -0.04 1.21 1.10 1jj2Y1 ILE 22 HG23 -0.13 0.00 -0.17 -0.04 0.93 0.60 1jj2Y1 ILE 22 HD13 -0.06 0.05 0.06 -0.04 0.88 0.88 1jj2Y1 ARG 23 H 0.07 0.45 -0.19 -0.55 8.46 8.25 1jj2Y1 ARG 23 HA 0.19 0.07 0.72 -0.75 4.34 4.57 1jj2Y1 ARG 23 HB2 0.29 -0.09 0.11 -0.04 1.90 2.17 1jj2Y1 ARG 23 HB3 0.32 0.06 0.05 -0.04 1.80 2.19 1jj2Y1 ARG 23 HG2 0.10 0.39 0.12 -0.04 1.67 2.25 1jj2Y1 ARG 23 HG3 0.10 -0.08 -0.09 -0.04 1.67 1.57 1jj2Y1 ARG 23 HD2 0.20 -0.00 -0.05 -0.04 3.22 3.32 1jj2Y1 ARG 23 HD3 0.16 0.20 -0.02 -0.04 3.22 3.52 1jj2Y1 VAL 24 H 0.05 0.67 -0.02 -0.55 8.24 8.39 1jj2Y1 VAL 24 HA 0.04 0.03 0.52 -0.75 4.13 3.97 1jj2Y1 VAL 24 HB 0.02 0.07 0.13 -0.04 2.12 2.30 1jj2Y1 VAL 24 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 1jj2Y1 VAL 24 HG23 0.03 -0.00 0.02 -0.04 0.95 0.95 1jj2Y1 ARG 25 H 0.02 0.61 -0.11 -0.55 8.46 8.43 1jj2Y1 ARG 25 HA -0.00 0.03 0.53 -0.75 4.34 4.14 1jj2Y1 ARG 25 HB2 -0.01 0.17 0.11 -0.04 1.90 2.13 1jj2Y1 ARG 25 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1jj2Y1 ARG 25 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 1jj2Y1 ARG 25 HG3 0.00 0.15 0.10 -0.04 1.67 1.87 1jj2Y1 ARG 25 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.14 1jj2Y1 ARG 25 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1jj2Y1 VAL 26 H 0.05 0.33 -0.18 -0.55 8.24 7.89 1jj2Y1 VAL 26 HA -0.03 0.04 0.47 -0.75 4.13 3.86 1jj2Y1 VAL 26 HB 0.20 0.05 0.18 -0.04 2.12 2.51 1jj2Y1 VAL 26 HG13 0.11 -0.01 -0.13 -0.04 0.97 0.90 1jj2Y1 VAL 26 HG23 0.12 0.08 0.06 -0.04 0.95 1.17 1jj2Y1 ALA 27 H 0.04 0.46 -0.23 -0.55 8.40 8.13 1jj2Y1 ALA 27 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1jj2Y1 ALA 27 HB3 0.02 0.02 0.15 -0.04 1.41 1.57 1jj2Y1 ASP 28 H 0.01 0.48 -0.08 -0.55 8.40 8.27 1jj2Y1 ASP 28 HA 0.02 0.02 0.42 -0.75 4.63 4.34 1jj2Y1 ASP 28 HB2 0.00 0.02 0.23 -0.04 2.71 2.92 1jj2Y1 ASP 28 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 1jj2Y1 VAL 29 H -0.03 0.67 -0.06 -0.55 8.24 8.27 1jj2Y1 VAL 29 HA -0.00 -0.01 0.42 -0.75 4.13 3.79 1jj2Y1 VAL 29 HB -0.17 0.09 0.18 -0.04 2.12 2.18 1jj2Y1 VAL 29 HG13 -0.46 -0.02 -0.10 -0.04 0.97 0.36 1jj2Y1 VAL 29 HG23 -0.13 0.01 0.08 -0.04 0.95 0.86 1jj2Y1 GLU 30 H -0.00 0.58 -0.14 -0.55 8.60 8.50 1jj2Y1 GLU 30 HA 0.24 0.03 0.47 -0.75 4.29 4.27 1jj2Y1 GLU 30 HB2 0.05 0.05 0.13 -0.04 2.09 2.27 1jj2Y1 GLU 30 HB3 0.13 -0.03 0.07 -0.04 1.99 2.12 1jj2Y1 GLU 30 HG2 0.05 -0.07 0.02 -0.04 2.34 2.30 1jj2Y1 GLU 30 HG3 -0.02 0.21 0.17 -0.04 2.34 2.66 1jj2Y1 ILE 31 H 0.06 0.58 -0.20 -0.55 8.25 8.14 1jj2Y1 ILE 31 HA 0.06 0.04 0.49 -0.75 4.18 4.02 1jj2Y1 ILE 31 HB 0.03 0.03 0.14 -0.04 1.89 2.06 1jj2Y1 ILE 31 HG12 0.03 -0.01 -0.12 -0.04 1.49 1.35 1jj2Y1 ILE 31 HG13 0.03 -0.00 0.06 -0.04 1.21 1.26 1jj2Y1 ILE 31 HG23 0.04 0.05 0.14 -0.04 0.93 1.12 1jj2Y1 ILE 31 HD13 0.02 -0.02 0.00 -0.04 0.88 0.83 1jj2Y1 LYS 32 H 0.10 0.46 -0.03 -0.55 8.42 8.39 1jj2Y1 LYS 32 HA 0.11 -0.02 0.42 -0.75 4.32 4.08 1jj2Y1 LYS 32 HB2 0.11 0.16 0.23 -0.04 1.87 2.33 1jj2Y1 LYS 32 HB3 0.16 0.02 -0.04 -0.04 1.79 1.88 1jj2Y1 LYS 32 HG2 0.07 -0.03 0.07 -0.04 1.46 1.53 1jj2Y1 LYS 32 HG3 0.06 0.01 0.07 -0.04 1.46 1.55 1jj2Y1 LYS 32 HD2 0.04 -0.05 0.01 -0.04 1.69 1.65 1jj2Y1 LYS 32 HD3 0.06 -0.03 0.00 -0.04 1.68 1.67 1jj2Y1 LYS 32 HE2 0.10 0.10 -0.05 -0.04 2.99 3.11 1jj2Y1 LYS 32 HE3 0.08 0.01 0.02 -0.04 2.99 3.06 1jj2Y1 HIS 33 H 0.29 0.45 -0.12 -0.55 8.41 8.48 1jj2Y1 HIS 33 HA 0.41 0.17 0.48 -0.75 4.63 4.94 1jj2Y1 HIS 33 HB2 0.20 0.23 0.21 -0.04 3.26 3.86 1jj2Y1 HIS 33 HB3 0.16 0.20 0.27 -0.04 3.20 3.78 1jj2Y1 HIS 33 HD2 0.58 0.12 0.04 -0.04 6.97 7.66 1jj2Y1 HIS 33 HE1 0.08 -0.05 -0.04 -0.04 7.75 7.71 1jj2Y1 LYS 34 H 0.20 0.48 -0.25 -0.55 8.42 8.30 1jj2Y1 LYS 34 HA 0.07 0.05 0.63 -0.75 4.32 4.31 1jj2Y1 LYS 34 HB2 0.06 0.05 0.13 -0.04 1.87 2.06 1jj2Y1 LYS 34 HB3 0.02 -0.10 0.15 -0.04 1.79 1.81 1jj2Y1 LYS 34 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.36 1jj2Y1 LYS 34 HG3 0.09 0.04 0.06 -0.04 1.46 1.60 1jj2Y1 LYS 34 HD2 0.06 0.02 -0.05 -0.04 1.69 1.68 1jj2Y1 LYS 34 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1jj2Y1 LYS 34 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.95 1jj2Y1 LYS 34 HE3 0.13 -0.03 0.01 -0.04 2.99 3.06 1jj2Y1 LYS 35 H 0.07 0.30 -0.37 -0.55 8.42 7.87 1jj2Y1 LYS 35 HA -0.09 -0.07 0.44 -0.75 4.32 3.84 1jj2Y1 LYS 35 HB2 -0.10 0.20 0.11 -0.04 1.87 2.03 1jj2Y1 LYS 35 HB3 -0.17 -0.02 0.08 -0.04 1.79 1.64 1jj2Y1 LYS 35 HG2 -0.02 -0.10 0.06 -0.04 1.46 1.36 1jj2Y1 LYS 35 HG3 0.03 0.30 0.11 -0.04 1.46 1.86 1jj2Y1 LYS 35 HD2 0.07 0.01 0.10 -0.04 1.69 1.83 1jj2Y1 LYS 35 HD3 0.00 -0.03 0.05 -0.04 1.68 1.65 1jj2Y1 LYS 35 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 1jj2Y1 LYS 35 HE3 0.04 -0.03 -0.13 -0.04 2.99 2.83 1jj2Y1 LYS 36 H -0.15 0.01 0.19 -0.55 8.42 7.91 1jj2Y1 LYS 36 HA -0.14 0.12 0.52 -0.75 4.32 4.07 1jj2Y1 LYS 36 HB2 -0.09 -0.08 0.16 -0.04 1.87 1.82 1jj2Y1 LYS 36 HB3 -0.07 0.04 0.07 -0.04 1.79 1.80 1jj2Y1 LYS 36 HG2 -0.04 0.07 0.09 -0.04 1.46 1.53 1jj2Y1 LYS 36 HG3 -0.06 -0.03 0.12 -0.04 1.46 1.45 1jj2Y1 LYS 36 HD2 -0.05 -0.05 0.07 -0.04 1.69 1.61 1jj2Y1 LYS 36 HD3 -0.04 0.04 0.09 -0.04 1.68 1.72 1jj2Y1 LYS 36 HE2 -0.02 0.03 0.05 -0.04 2.99 3.01 1jj2Y1 LYS 36 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.96 1jj2Y1 HIS 37 H -0.02 0.20 0.17 -0.55 8.41 8.21 1jj2Y1 HIS 37 HA -0.04 0.17 0.91 -0.75 4.63 4.92 1jj2Y1 HIS 37 HB2 -0.00 -0.02 0.05 -0.04 3.26 3.24 1jj2Y1 HIS 37 HB3 -0.13 -0.06 -0.06 -0.04 3.20 2.91 1jj2Y1 HIS 37 HD2 0.20 0.03 -0.02 -0.04 6.97 7.14 1jj2Y1 HIS 37 HE1 -0.01 0.06 0.01 -0.04 7.75 7.77 1jj2Y1 LYS 38 H 0.05 0.18 0.05 -0.55 8.42 8.15 1jj2Y1 LYS 38 HA 0.04 0.07 0.48 -0.75 4.32 4.15 1jj2Y1 LYS 38 HB2 0.01 -0.02 0.08 -0.04 1.87 1.89 1jj2Y1 LYS 38 HB3 0.01 0.17 -0.10 -0.04 1.79 1.82 1jj2Y1 LYS 38 HG2 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1jj2Y1 LYS 38 HG3 -0.01 -0.05 -0.06 -0.04 1.46 1.30 1jj2Y1 LYS 38 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1jj2Y1 LYS 38 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 1jj2Y1 LYS 38 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.86 1jj2Y1 LYS 38 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1jj2Y1 CYS 39 H 0.10 0.56 0.16 -0.55 8.50 8.78 1jj2Y1 CYS 39 HA 0.12 0.04 0.25 -0.75 4.58 4.24 1jj2Y1 CYS 39 HB2 0.17 -0.07 0.04 -0.04 2.97 3.07 1jj2Y1 CYS 39 HB3 0.14 -0.06 -0.10 -0.04 2.97 2.92 1jj2Y1 PRO 40 HA 0.03 0.15 0.50 -0.51 4.44 4.61 1jj2Y1 PRO 40 HB2 0.17 -0.06 0.03 -0.04 2.28 2.39 1jj2Y1 PRO 40 HB3 0.07 0.04 0.06 -0.04 2.02 2.14 1jj2Y1 PRO 40 HG2 0.14 0.02 0.01 -0.04 2.03 2.16 1jj2Y1 PRO 40 HG3 0.04 0.10 -0.00 -0.04 2.03 2.13 1jj2Y1 PRO 40 HD2 0.29 -0.01 0.12 -0.04 3.68 4.04 1jj2Y1 PRO 40 HD3 0.10 0.14 0.08 -0.04 3.65 3.93 1jj2Y1 VAL 41 H -0.09 -0.05 -0.08 -0.55 8.24 7.47 1jj2Y1 VAL 41 HA -0.21 0.10 0.48 -0.75 4.13 3.74 1jj2Y1 VAL 41 HB -0.31 -0.15 0.14 -0.04 2.12 1.76 1jj2Y1 VAL 41 HG13 -0.15 0.00 -0.09 -0.04 0.97 0.69 1jj2Y1 VAL 41 HG23 -1.16 0.01 0.01 -0.04 0.95 -0.23 1jj2Y1 CYS 42 H 0.01 -0.11 -0.04 -0.55 8.50 7.81 1jj2Y1 CYS 42 HA 0.03 0.16 0.51 -0.75 4.58 4.54 1jj2Y1 CYS 42 HB2 0.12 0.02 0.16 -0.04 2.97 3.24 1jj2Y1 CYS 42 HB3 0.08 0.01 0.10 -0.04 2.97 3.12 1jj2Y1 GLY 43 H 0.16 0.02 0.11 -0.55 8.43 8.18 1jj2Y1 GLY 43 HA2 0.06 0.54 0.86 -0.51 4.01 4.95 1jj2Y1 GLY 43 HA3 0.06 0.00 0.26 -0.51 4.01 3.83 1jj2Y1 PHE 44 H 0.29 -0.07 0.02 -0.55 8.34 8.04 1jj2Y1 PHE 44 HA -0.04 0.14 0.48 -0.75 4.62 4.45 1jj2Y1 PHE 44 HB2 -0.07 -0.07 0.13 -0.04 3.15 3.09 1jj2Y1 PHE 44 HB3 -0.09 -0.02 -0.09 -0.04 3.06 2.83 1jj2Y1 PHE 44 HD2 -0.13 -0.04 -0.05 -0.04 7.28 7.02 1jj2Y1 PHE 44 HE2 -0.10 0.03 -0.01 -0.04 7.38 7.26 1jj2Y1 PHE 44 HZ -0.09 0.03 -0.01 -0.04 7.32 7.21 1jj2Y1 LYS 45 H -0.23 0.17 0.10 -0.55 8.42 7.91 1jj2Y1 LYS 45 HA 0.02 0.25 0.41 -0.75 4.32 4.25 1jj2Y1 LYS 45 HB2 -0.10 -0.01 0.18 -0.04 1.87 1.90 1jj2Y1 LYS 45 HB3 -0.05 0.01 -0.03 -0.04 1.79 1.67 1jj2Y1 LYS 45 HG2 -0.06 0.03 -0.15 -0.04 1.46 1.24 1jj2Y1 LYS 45 HG3 -0.16 -0.02 0.05 -0.04 1.46 1.28 1jj2Y1 LYS 45 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 1jj2Y1 LYS 45 HD3 -0.07 0.04 -0.05 -0.04 1.68 1.56 1jj2Y1 LYS 45 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.88 1jj2Y1 LYS 45 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.82 1jj2Y1 LYS 46 H 0.14 0.34 -0.11 -0.55 8.42 8.24 1jj2Y1 LYS 46 HA 0.10 0.29 0.86 -0.75 4.32 4.81 1jj2Y1 LYS 46 HB2 0.20 -0.15 0.07 -0.04 1.87 1.94 1jj2Y1 LYS 46 HB3 0.14 -0.03 0.20 -0.04 1.79 2.06 1jj2Y1 LYS 46 HG2 0.16 0.21 -0.18 -0.04 1.46 1.60 1jj2Y1 LYS 46 HG3 0.31 -0.16 -0.49 -0.04 1.46 1.08 1jj2Y1 LYS 46 HD2 0.24 0.03 -0.07 -0.04 1.69 1.85 1jj2Y1 LYS 46 HD3 0.08 -0.12 -0.04 -0.04 1.68 1.56 1jj2Y1 LYS 46 HE2 0.13 -0.07 -0.07 -0.04 2.99 2.93 1jj2Y1 LYS 46 HE3 0.11 0.08 -0.04 -0.04 2.99 3.10 1jj2Y1 LEU 47 H 0.14 0.42 0.13 -0.55 8.37 8.52 1jj2Y1 LEU 47 HA 0.20 0.20 0.80 -0.75 4.35 4.80 1jj2Y1 LEU 47 HB2 0.23 -0.02 -0.00 -0.04 1.64 1.80 1jj2Y1 LEU 47 HB3 0.25 0.02 -0.18 -0.04 1.64 1.68 1jj2Y1 LEU 47 HG 0.14 -0.00 -0.23 -0.04 1.64 1.50 1jj2Y1 LEU 47 HD13 0.05 -0.00 -0.36 -0.04 0.93 0.57 1jj2Y1 LEU 47 HD23 0.19 -0.04 -0.21 -0.04 0.89 0.78 1jj2Y1 LYS 48 H 0.21 0.73 0.40 -0.55 8.42 9.21 1jj2Y1 LYS 48 HA 0.32 0.26 0.95 -0.75 4.32 5.10 1jj2Y1 LYS 48 HB2 0.08 -0.04 0.05 -0.04 1.87 1.93 1jj2Y1 LYS 48 HB3 0.05 0.09 0.04 -0.04 1.79 1.94 1jj2Y1 LYS 48 HG2 0.12 0.19 -0.13 -0.04 1.46 1.59 1jj2Y1 LYS 48 HG3 0.09 -0.10 -0.25 -0.04 1.46 1.16 1jj2Y1 LYS 48 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 1jj2Y1 LYS 48 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1jj2Y1 LYS 48 HE2 0.03 0.14 -0.01 -0.04 2.99 3.11 1jj2Y1 LYS 48 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 1jj2Y1 ARG 49 H 0.05 0.22 0.15 -0.55 8.46 8.32 1jj2Y1 ARG 49 HA -0.98 0.11 0.61 -0.75 4.34 3.32 1jj2Y1 ARG 49 HB2 -0.70 0.09 0.10 -0.04 1.90 1.36 1jj2Y1 ARG 49 HB3 -0.46 -0.03 0.06 -0.04 1.80 1.33 1jj2Y1 ARG 49 HG2 -1.23 0.12 0.17 -0.04 1.67 0.69 1jj2Y1 ARG 49 HG3 -1.41 -0.02 -0.04 -0.04 1.67 0.16 1jj2Y1 ARG 49 HD2 -0.20 -0.03 -0.08 -0.04 3.22 2.88 1jj2Y1 ARG 49 HD3 -0.29 -0.14 -0.16 -0.04 3.22 2.60 1jj2Y1 ALA 50 H -0.45 0.89 0.42 -0.55 8.40 8.72 1jj2Y1 ALA 50 HA -0.13 0.16 0.81 -0.75 4.34 4.42 1jj2Y1 ALA 50 HB3 -0.11 -0.02 -0.08 -0.04 1.41 1.16 1jj2Y1 GLY 51 H -0.40 0.38 0.24 -0.55 8.43 8.10 1jj2Y1 GLY 51 HA2 -0.14 0.07 0.31 -0.51 4.01 3.74 1jj2Y1 GLY 51 HA3 -0.14 0.07 0.39 -0.51 4.01 3.82 1jj2Y1 THR 52 H -0.11 0.14 0.13 -0.55 8.28 7.89 1jj2Y1 THR 52 HA -0.19 0.12 0.52 -0.75 4.39 4.09 1jj2Y1 THR 52 HB -0.08 -0.00 0.20 -0.04 4.32 4.39 1jj2Y1 THR 52 HG23 -0.12 -0.00 -0.07 -0.04 1.22 0.99 1jj2Y1 GLY 53 H -0.23 0.32 0.37 -0.55 8.43 8.35 1jj2Y1 GLY 53 HA2 0.07 0.54 0.21 -0.51 4.01 4.32 1jj2Y1 GLY 53 HA3 -0.04 -0.00 0.39 -0.51 4.01 3.85 1jj2Y1 ILE 54 H -0.40 0.34 -0.53 -0.55 8.25 7.11 1jj2Y1 ILE 54 HA -0.10 0.32 1.03 -0.75 4.18 4.68 1jj2Y1 ILE 54 HB -0.22 -0.15 -0.12 -0.04 1.89 1.35 1jj2Y1 ILE 54 HG12 -0.08 0.05 -0.17 -0.04 1.49 1.26 1jj2Y1 ILE 54 HG13 -0.12 0.14 -0.41 -0.04 1.21 0.78 1jj2Y1 ILE 54 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.60 1jj2Y1 ILE 54 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.61 1jj2Y1 TRP 55 H 0.11 0.74 0.29 -0.55 7.97 8.56 1jj2Y1 TRP 55 HA -0.02 0.22 1.05 -0.75 4.62 5.11 1jj2Y1 TRP 55 HB2 -0.05 -0.05 -0.09 -0.04 3.23 3.00 1jj2Y1 TRP 55 HB3 -0.02 -0.00 -0.14 -0.04 3.23 3.03 1jj2Y1 TRP 55 HD1 -0.06 0.09 -0.38 -0.04 7.22 6.83 1jj2Y1 TRP 55 HE1 -0.06 0.36 -0.37 -0.04 10.20 10.09 1jj2Y1 TRP 55 HE3 0.00 -0.01 -0.53 -0.04 7.59 7.00 1jj2Y1 TRP 55 HZ2 0.03 -0.20 -0.81 -0.04 7.44 6.42 1jj2Y1 TRP 55 HZ3 0.04 0.21 -0.06 -0.04 7.13 7.27 1jj2Y1 TRP 55 HH2 0.22 0.18 -0.33 -0.04 7.19 7.22 1jj2Y1 MET 56 H 0.20 0.67 0.31 -0.55 8.47 9.09 1jj2Y1 MET 56 HA 0.07 0.40 0.96 -0.75 4.52 5.20 1jj2Y1 MET 56 HB2 0.01 -0.04 -0.28 -0.04 2.15 1.80 1jj2Y1 MET 56 HB3 0.04 -0.02 -0.10 -0.04 2.03 1.91 1jj2Y1 MET 56 HG2 0.06 -0.08 -0.28 -0.04 2.63 2.29 1jj2Y1 MET 56 HG3 0.01 0.05 -0.25 -0.04 2.56 2.32 1jj2Y1 MET 56 HE3 -0.02 -0.01 -0.08 -0.04 2.10 1.94 1jj2Y1 CYS 57 H 0.13 0.48 0.06 -0.55 8.50 8.62 1jj2Y1 CYS 57 HA 0.16 0.41 0.83 -0.75 4.58 5.22 1jj2Y1 CYS 57 HB2 0.21 0.10 0.07 -0.04 2.97 3.30 1jj2Y1 CYS 57 HB3 0.17 -0.20 0.21 -0.04 2.97 3.11 1jj2Y1 GLY 58 H 0.12 0.67 0.33 -0.55 8.43 9.01 1jj2Y1 GLY 58 HA2 0.06 0.12 0.41 -0.51 4.01 4.09 1jj2Y1 GLY 58 HA3 0.08 0.08 0.34 -0.51 4.01 4.00 1jj2Y1 HIS 59 H 0.18 -0.04 -0.32 -0.55 8.41 7.69 1jj2Y1 HIS 59 HA -0.02 0.19 0.57 -0.75 4.63 4.61 1jj2Y1 HIS 59 HB2 0.01 0.02 0.05 -0.04 3.26 3.30 1jj2Y1 HIS 59 HB3 0.02 -0.16 0.11 -0.04 3.20 3.12 1jj2Y1 HIS 59 HD2 -0.14 -0.10 -0.03 -0.04 6.97 6.66 1jj2Y1 HIS 59 HE1 -0.27 0.03 -0.01 -0.04 7.75 7.45 1jj2Y1 CYS 60 H 0.08 -0.06 0.02 -0.55 8.50 8.00 1jj2Y1 CYS 60 HA -0.17 0.32 0.93 -0.75 4.58 4.91 1jj2Y1 CYS 60 HB2 -0.05 0.08 0.14 -0.04 2.97 3.10 1jj2Y1 CYS 60 HB3 -0.10 -0.00 0.03 -0.04 2.97 2.85 1jj2Y1 GLY 61 H 0.07 0.35 -0.04 -0.55 8.43 8.26 1jj2Y1 GLY 61 HA2 0.05 0.14 0.31 -0.51 4.01 3.99 1jj2Y1 GLY 61 HA3 0.04 0.14 0.55 -0.51 4.01 4.23 1jj2Y1 TYR 62 H 0.20 -0.07 -0.29 -0.55 8.29 7.58 1jj2Y1 TYR 62 HA 0.03 0.08 0.37 -0.75 4.56 4.28 1jj2Y1 TYR 62 HB2 0.03 -0.00 0.08 -0.04 3.06 3.13 1jj2Y1 TYR 62 HB3 0.06 -0.13 0.12 -0.04 2.98 2.99 1jj2Y1 TYR 62 HD2 0.04 -0.04 -0.02 -0.04 7.15 7.09 1jj2Y1 TYR 62 HE2 0.03 0.03 -0.03 -0.04 6.85 6.83 1jj2Y1 LYS 63 H -0.17 0.15 0.25 -0.55 8.42 8.09 1jj2Y1 LYS 63 HA -0.10 0.30 1.07 -0.75 4.32 4.84 1jj2Y1 LYS 63 HB2 -0.05 0.06 0.16 -0.04 1.87 1.99 1jj2Y1 LYS 63 HB3 -0.10 -0.06 0.19 -0.04 1.79 1.78 1jj2Y1 LYS 63 HG2 -0.06 0.01 -0.07 -0.04 1.46 1.30 1jj2Y1 LYS 63 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.36 1jj2Y1 LYS 63 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 1jj2Y1 LYS 63 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1jj2Y1 LYS 63 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 1jj2Y1 LYS 63 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 1jj2Y1 ILE 64 H -0.08 0.79 0.34 -0.55 8.25 8.75 1jj2Y1 ILE 64 HA -0.24 0.20 1.10 -0.75 4.18 4.49 1jj2Y1 ILE 64 HB 0.04 0.14 -0.18 -0.04 1.89 1.84 1jj2Y1 ILE 64 HG12 -0.14 -0.07 -0.22 -0.04 1.49 1.02 1jj2Y1 ILE 64 HG13 0.09 0.10 -0.08 -0.04 1.21 1.28 1jj2Y1 ILE 64 HG23 -0.16 -0.02 -0.01 -0.04 0.93 0.69 1jj2Y1 ILE 64 HD13 0.08 -0.01 -0.15 -0.04 0.88 0.76 1jj2Y1 ALA 65 H -0.00 0.14 0.23 -0.55 8.40 8.22 1jj2Y1 ALA 65 HA 0.08 0.26 0.85 -0.75 4.34 4.77 1jj2Y1 ALA 65 HB3 0.02 -0.01 0.14 -0.04 1.41 1.52 1jj2Y1 GLY 66 H 0.25 0.62 0.27 -0.55 8.43 9.02 1jj2Y1 GLY 66 HA2 0.03 0.10 0.70 -0.51 4.01 4.33 1jj2Y1 GLY 66 HA3 0.06 0.00 0.41 -0.51 4.01 3.98 1jj2Y1 GLY 67 H 0.01 0.29 0.04 -0.55 8.43 8.22 1jj2Y1 GLY 67 HA2 0.06 0.05 0.53 -0.51 4.01 4.13 1jj2Y1 GLY 67 HA3 0.07 -0.08 0.30 -0.51 4.01 3.79 1jj2Y1 CYS 68 H -0.05 0.07 0.17 -0.55 8.50 8.14 1jj2Y1 CYS 68 HA -0.18 0.07 0.61 -0.75 4.58 4.33 1jj2Y1 CYS 68 HB2 -0.52 -0.06 0.15 -0.04 2.97 2.50 1jj2Y1 CYS 68 HB3 -1.30 0.05 -0.01 -0.04 2.97 1.67 1jj2Y1 TYR 69 H 0.02 -0.03 0.01 -0.55 8.29 7.74 1jj2Y1 TYR 69 HA 0.21 0.28 0.84 -0.75 4.56 5.14 1jj2Y1 TYR 69 HB2 0.00 -0.02 -0.01 -0.04 3.06 2.99 1jj2Y1 TYR 69 HB3 -0.34 0.09 0.08 -0.04 2.98 2.78 1jj2Y1 TYR 69 HD2 -0.25 0.04 -0.05 -0.04 7.15 6.84 1jj2Y1 TYR 69 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1jj2Y1 GLN 70 H 0.33 0.04 -0.22 -0.55 8.47 8.07 1jj2Y1 GLN 70 HA -0.20 0.35 0.62 -0.75 4.36 4.38 1jj2Y1 GLN 70 HB2 -0.05 -0.09 -0.12 -0.04 2.15 1.84 1jj2Y1 GLN 70 HB3 -0.13 0.09 0.05 -0.04 2.02 1.99 1jj2Y1 GLN 70 HG2 0.10 0.21 -0.19 -0.04 2.40 2.47 1jj2Y1 GLN 70 HG3 0.15 -0.24 -0.37 -0.04 2.39 1.89 1jj2Y1 GLN 70 HE21 0.01 -0.10 0.06 -0.04 6.97 6.91 1jj2Y1 GLN 70 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1jj2Y1 PRO 71 HA -1.57 0.09 0.40 -0.51 4.44 2.84 1jj2Y1 PRO 71 HB2 -0.62 0.05 -0.09 -0.04 2.28 1.57 1jj2Y1 PRO 71 HB3 -1.54 0.05 -0.07 -0.04 2.02 0.41 1jj2Y1 PRO 71 HG2 -0.55 -0.02 0.03 -0.04 2.03 1.45 1jj2Y1 PRO 71 HG3 -0.88 0.08 -0.03 -0.04 2.03 1.16 1jj2Y1 PRO 71 HD2 -0.85 0.14 0.16 -0.04 3.68 3.09 1jj2Y1 PRO 71 HD3 -2.15 0.26 -0.00 -0.04 3.65 1.71 1jj2Y1 GLU 72 H -0.34 0.21 -0.17 -0.55 8.60 7.76 1jj2Y1 GLU 72 HA -0.12 0.19 0.95 -0.75 4.29 4.55 1jj2Y1 GLU 72 HB2 -0.12 -0.00 0.00 -0.04 2.09 1.93 1jj2Y1 GLU 72 HB3 -0.07 0.02 -0.08 -0.04 1.99 1.81 1jj2Y1 GLU 72 HG2 -0.10 0.09 -0.11 -0.04 2.34 2.18 1jj2Y1 GLU 72 HG3 -0.17 -0.03 -0.26 -0.04 2.34 1.84 1jj2Y1 THR 73 H -0.04 0.14 0.14 -0.55 8.28 7.97 1jj2Y1 THR 73 HA -0.02 0.26 0.84 -0.75 4.39 4.73 1jj2Y1 THR 73 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 1jj2Y1 THR 73 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 1jj2Y1 VAL 74 H 0.00 0.22 0.16 -0.55 8.24 8.07 1jj2Y1 VAL 74 HA -0.01 0.14 0.36 -0.75 4.13 3.87 1jj2Y1 VAL 74 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1jj2Y1 VAL 74 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 1jj2Y1 VAL 74 HG23 0.00 0.02 0.08 -0.04 0.95 1.01 1jj2Y1 ALA 75 H 0.00 0.01 -0.31 -0.55 8.40 7.55 1jj2Y1 ALA 75 HA 0.00 0.18 0.63 -0.75 4.34 4.40 1jj2Y1 ALA 75 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 1jj2Y1 GLY 76 H -0.01 0.02 -0.11 -0.55 8.43 7.79 1jj2Y1 GLY 76 HA2 -0.00 0.11 0.43 -0.51 4.01 4.04 1jj2Y1 GLY 76 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1jj2Y1 LYS 77 H -0.01 0.27 -0.44 -0.55 8.42 7.68 1jj2Y1 LYS 77 HA -0.01 0.11 0.49 -0.75 4.32 4.15 1jj2Y1 LYS 77 HB2 -0.01 0.11 0.03 -0.04 1.87 1.96 1jj2Y1 LYS 77 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 1jj2Y1 LYS 77 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.36 1jj2Y1 LYS 77 HG3 -0.02 0.07 -0.08 -0.04 1.46 1.39 1jj2Y1 LYS 77 HD2 -0.02 -0.03 -0.11 -0.04 1.69 1.49 1jj2Y1 LYS 77 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.58 1jj2Y1 LYS 77 HE2 -0.03 0.02 -0.09 -0.04 2.99 2.85 1jj2Y1 LYS 77 HE3 -0.04 -0.04 -0.22 -0.04 2.99 2.64 1jj2Y1 ALA 78 H -0.00 0.22 -0.20 -0.55 8.40 7.86 1jj2Y1 ALA 78 HA -0.00 0.03 0.40 -0.75 4.34 4.01 1jj2Y1 ALA 78 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1jj2Y1 VAL 79 H -0.00 0.23 -0.54 -0.55 8.24 7.38 1jj2Y1 VAL 79 HA 0.00 -0.01 0.29 -0.75 4.13 3.65 1jj2Y1 VAL 79 HB 0.00 0.19 0.11 -0.04 2.12 2.38 1jj2Y1 VAL 79 HG13 0.00 -0.00 -0.15 -0.04 0.97 0.78 1jj2Y1 VAL 79 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 1jj2Y1 MET 80 H -0.00 0.23 -0.16 -0.55 8.47 8.00 1jj2Y1 MET 80 HA 0.00 0.00 0.30 -0.75 4.52 4.07 1jj2Y1 MET 80 HB2 -0.00 0.07 0.09 -0.04 2.15 2.27 1jj2Y1 MET 80 HB3 -0.00 -0.02 0.03 -0.04 2.03 2.00 1jj2Y1 MET 80 HG2 0.00 -0.03 0.07 -0.04 2.63 2.63 1jj2Y1 MET 80 HG3 -0.00 0.11 0.18 -0.04 2.56 2.81 1jj2Y1 MET 80 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 1jj2Y1 LYS 81 H -0.00 0.17 -0.41 -0.55 8.42 7.63 1jj2Y1 LYS 81 HA -0.00 0.01 0.40 -0.75 4.32 3.97 1jj2Y1 LYS 81 HB2 -0.00 -0.11 0.22 -0.04 1.87 1.94 1jj2Y1 LYS 81 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.76 1jj2Y1 LYS 81 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 1jj2Y1 LYS 81 HG3 -0.00 0.12 0.06 -0.04 1.46 1.60 1jj2Y1 LYS 81 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 1jj2Y1 LYS 81 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 1jj2Y1 LYS 81 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1jj2Y1 LYS 81 HE3 -0.00 0.07 -0.16 -0.04 2.99 2.85 1jj2Y1 ALA 82 H 0.00 0.21 0.03 -0.55 8.40 8.09 1jj2Y1 ALA 82 HA 0.00 -0.04 0.15 -0.75 4.34 3.70 1jj2Y1 ALA 82 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44