============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 53 1.000 39.676 43.670 192.956 -99.200 -91.000 HIS 55 0.900 42.490 45.672 182.660 -99.200 -91.000 HIS 59 0.900 37.619 49.791 180.461 -99.200 -91.000 HIS 63 0.900 32.323 55.145 180.512 -99.200 -91.000 PHE 66 1.000 37.922 62.458 187.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqqH1 GLU 9 HA 0.00 0.00 0.18 -0.75 4.29 3.71 1sqqH1 GLU 9 HB2 -0.00 -0.01 0.00 -0.04 2.09 2.04 1sqqH1 GLU 9 HB3 -0.00 -0.24 0.02 -0.04 1.99 1.73 1sqqH1 GLU 9 HG2 -0.00 0.03 -0.08 -0.04 2.34 2.24 1sqqH1 GLU 9 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.31 1sqqH1 GLU 10 H -0.00 -0.04 0.01 -0.55 8.60 8.03 1sqqH1 GLU 10 HA 0.00 0.13 0.03 -0.75 4.29 3.70 1sqqH1 GLU 10 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1sqqH1 GLU 10 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1sqqH1 GLU 10 HG2 0.00 0.10 0.20 -0.04 2.34 2.60 1sqqH1 GLU 10 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 1sqqH1 GLU 11 H -0.00 0.15 0.05 -0.55 8.60 8.26 1sqqH1 GLU 11 HA -0.00 0.10 0.32 -0.75 4.29 3.96 1sqqH1 GLU 11 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 1sqqH1 GLU 11 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 1sqqH1 GLU 11 HG2 -0.00 -0.03 0.14 -0.04 2.34 2.42 1sqqH1 GLU 11 HG3 0.00 0.15 0.12 -0.04 2.34 2.56 1sqqH1 GLU 12 H -0.00 0.07 -0.02 -0.55 8.60 8.11 1sqqH1 GLU 12 HA -0.00 0.04 0.29 -0.75 4.29 3.86 1sqqH1 GLU 12 HB2 -0.00 -0.06 -0.28 -0.04 2.09 1.71 1sqqH1 GLU 12 HB3 -0.00 0.10 -0.16 -0.04 1.99 1.88 1sqqH1 GLU 12 HG2 -0.00 -0.03 -0.07 -0.04 2.34 2.20 1sqqH1 GLU 12 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.26 1sqqH1 LEU 13 H -0.00 0.18 0.20 -0.55 8.37 8.20 1sqqH1 LEU 13 HA -0.00 0.08 -0.21 -0.75 4.35 3.46 1sqqH1 LEU 13 HB2 -0.01 0.12 0.36 -0.04 1.64 2.08 1sqqH1 LEU 13 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1sqqH1 LEU 13 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 1sqqH1 LEU 13 HD13 -0.01 0.04 0.03 -0.04 0.93 0.95 1sqqH1 LEU 13 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 1sqqH1 VAL 14 H -0.01 0.21 0.03 -0.55 8.24 7.92 1sqqH1 VAL 14 HA -0.01 0.07 -0.16 -0.75 4.13 3.29 1sqqH1 VAL 14 HB -0.01 0.04 -0.03 -0.04 2.12 2.09 1sqqH1 VAL 14 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.85 1sqqH1 VAL 14 HG23 -0.01 0.01 0.08 -0.04 0.95 1.00 1sqqH1 ASP 15 H -0.01 0.17 0.19 -0.55 8.40 8.21 1sqqH1 ASP 15 HA -0.02 0.19 0.13 -0.75 4.63 4.18 1sqqH1 ASP 15 HB2 -0.01 0.15 0.13 -0.04 2.71 2.94 1sqqH1 ASP 15 HB3 -0.01 -0.09 0.18 -0.04 2.70 2.74 1sqqH1 PRO 16 HA -0.01 0.08 0.09 -0.51 4.44 4.10 1sqqH1 PRO 16 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.15 1sqqH1 PRO 16 HB3 -0.02 0.10 0.03 -0.04 2.02 2.08 1sqqH1 PRO 16 HG2 -0.05 0.01 0.07 -0.04 2.03 2.01 1sqqH1 PRO 16 HG3 -0.03 0.19 0.11 -0.04 2.03 2.26 1sqqH1 PRO 16 HD2 -0.05 0.05 0.16 -0.04 3.68 3.80 1sqqH1 PRO 16 HD3 -0.03 0.20 0.25 -0.04 3.65 4.02 1sqqH1 LEU 17 H -0.03 0.11 -0.19 -0.55 8.37 7.72 1sqqH1 LEU 17 HA -0.01 0.11 0.53 -0.75 4.35 4.22 1sqqH1 LEU 17 HB2 -0.02 0.02 0.10 -0.04 1.64 1.69 1sqqH1 LEU 17 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1sqqH1 LEU 17 HG 0.01 -0.00 -0.15 -0.04 1.64 1.45 1sqqH1 LEU 17 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1sqqH1 LEU 17 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1sqqH1 THR 18 H -0.00 0.26 -0.03 -0.55 8.28 7.96 1sqqH1 THR 18 HA 0.01 0.04 0.30 -0.75 4.39 3.99 1sqqH1 THR 18 HB 0.01 0.06 0.04 -0.04 4.32 4.39 1sqqH1 THR 18 HG23 0.02 0.01 0.01 -0.04 1.22 1.23 1sqqH1 THR 19 H 0.00 0.32 -0.07 -0.55 8.28 7.99 1sqqH1 THR 19 HA 0.01 0.04 0.49 -0.75 4.39 4.18 1sqqH1 THR 19 HB 0.00 0.14 -0.04 -0.04 4.32 4.38 1sqqH1 THR 19 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1sqqH1 VAL 20 H 0.01 0.39 -0.36 -0.55 8.24 7.72 1sqqH1 VAL 20 HA 0.01 0.10 0.90 -0.75 4.13 4.39 1sqqH1 VAL 20 HB 0.01 0.11 0.06 -0.04 2.12 2.26 1sqqH1 VAL 20 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.91 1sqqH1 VAL 20 HG23 0.03 0.02 -0.02 -0.04 0.95 0.93 1sqqH1 ARG 21 H 0.01 0.62 0.25 -0.55 8.46 8.79 1sqqH1 ARG 21 HA 0.01 0.08 0.64 -0.75 4.34 4.31 1sqqH1 ARG 21 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1sqqH1 ARG 21 HB3 0.04 -0.02 -0.00 -0.04 1.80 1.77 1sqqH1 ARG 21 HG2 0.00 -0.00 0.04 -0.04 1.67 1.66 1sqqH1 ARG 21 HG3 0.01 0.11 -0.04 -0.04 1.67 1.72 1sqqH1 ARG 21 HD2 0.03 -0.06 -0.12 -0.04 3.22 3.03 1sqqH1 ARG 21 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 1sqqH1 GLU 22 H 0.02 0.44 -0.23 -0.55 8.60 8.28 1sqqH1 GLU 22 HA 0.03 0.07 0.73 -0.75 4.29 4.37 1sqqH1 GLU 22 HB2 0.02 0.17 0.09 -0.04 2.09 2.33 1sqqH1 GLU 22 HB3 0.02 0.02 -0.08 -0.04 1.99 1.91 1sqqH1 GLU 22 HG2 0.02 -0.02 0.03 -0.04 2.34 2.33 1sqqH1 GLU 22 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 1sqqH1 GLN 23 H 0.01 0.21 -0.20 -0.55 8.47 7.95 1sqqH1 GLN 23 HA 0.01 0.05 0.65 -0.75 4.36 4.31 1sqqH1 GLN 23 HB2 0.01 0.12 0.22 -0.04 2.15 2.45 1sqqH1 GLN 23 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1sqqH1 GLN 23 HG2 0.01 -0.04 0.10 -0.04 2.40 2.42 1sqqH1 GLN 23 HG3 0.01 0.06 0.12 -0.04 2.39 2.53 1sqqH1 GLN 23 HE21 0.00 -0.03 0.05 -0.04 6.97 6.96 1sqqH1 GLN 23 HE22 0.00 -0.01 0.08 -0.04 7.69 7.73 1sqqH1 CYS 24 H 0.01 0.02 -0.79 -0.55 8.50 7.19 1sqqH1 CYS 24 HA -0.01 0.07 0.26 -0.75 4.58 4.14 1sqqH1 CYS 24 HB2 -0.01 -0.04 0.27 -0.04 2.97 3.15 1sqqH1 CYS 24 HB3 -0.04 -0.05 0.01 -0.04 2.97 2.85 1sqqH1 GLU 25 H 0.03 0.40 0.05 -0.55 8.60 8.53 1sqqH1 GLU 25 HA 0.07 -0.00 0.18 -0.75 4.29 3.79 1sqqH1 GLU 25 HB2 0.08 0.16 0.19 -0.04 2.09 2.47 1sqqH1 GLU 25 HB3 0.09 -0.03 -0.04 -0.04 1.99 1.97 1sqqH1 GLU 25 HG2 0.38 -0.04 0.04 -0.04 2.34 2.68 1sqqH1 GLU 25 HG3 0.19 0.00 0.03 -0.04 2.34 2.52 1sqqH1 GLN 26 H 0.03 0.15 -0.24 -0.55 8.47 7.86 1sqqH1 GLN 26 HA 0.02 -0.02 0.38 -0.75 4.36 3.99 1sqqH1 GLN 26 HB2 0.01 0.13 -0.26 -0.04 2.15 1.98 1sqqH1 GLN 26 HB3 0.00 -0.06 0.14 -0.04 2.02 2.05 1sqqH1 GLN 26 HG2 0.01 -0.08 0.05 -0.04 2.40 2.34 1sqqH1 GLN 26 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 1sqqH1 GLN 26 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.95 1sqqH1 GLN 26 HE22 0.00 -0.04 0.03 -0.04 7.69 7.63 1sqqH1 LEU 27 H -0.01 0.27 0.05 -0.55 8.37 8.13 1sqqH1 LEU 27 HA -0.00 0.02 -0.13 -0.75 4.35 3.48 1sqqH1 LEU 27 HB2 -0.02 0.07 0.09 -0.04 1.64 1.74 1sqqH1 LEU 27 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.47 1sqqH1 LEU 27 HG -0.01 0.01 0.10 -0.04 1.64 1.70 1sqqH1 LEU 27 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 1sqqH1 LEU 27 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.87 1sqqH1 GLU 28 H -0.01 0.13 0.09 -0.55 8.60 8.26 1sqqH1 GLU 28 HA 0.01 0.05 0.15 -0.75 4.29 3.75 1sqqH1 GLU 28 HB2 -0.01 0.02 0.22 -0.04 2.09 2.29 1sqqH1 GLU 28 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.94 1sqqH1 GLU 28 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1sqqH1 GLU 28 HG3 -0.00 -0.02 0.11 -0.04 2.34 2.38 1sqqH1 LYS 29 H -0.01 0.47 0.59 -0.55 8.42 8.93 1sqqH1 LYS 29 HA 0.02 -0.03 -0.17 -0.75 4.32 3.38 1sqqH1 LYS 29 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 1sqqH1 LYS 29 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1sqqH1 LYS 29 HG2 0.00 -0.08 0.06 -0.04 1.46 1.40 1sqqH1 LYS 29 HG3 -0.01 0.05 0.09 -0.04 1.46 1.55 1sqqH1 LYS 29 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 1sqqH1 LYS 29 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1sqqH1 LYS 29 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1sqqH1 LYS 29 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1sqqH1 CYS 30 H 0.01 0.35 -0.01 -0.55 8.50 8.31 1sqqH1 CYS 30 HA 0.11 -0.00 0.76 -0.75 4.58 4.69 1sqqH1 CYS 30 HB2 0.05 0.45 0.02 -0.04 2.97 3.45 1sqqH1 CYS 30 HB3 0.15 -0.07 0.05 -0.04 2.97 3.06 1sqqH1 VAL 31 H 0.05 0.52 0.01 -0.55 8.24 8.27 1sqqH1 VAL 31 HA 0.06 0.04 0.26 -0.75 4.13 3.74 1sqqH1 VAL 31 HB 0.03 0.02 0.16 -0.04 2.12 2.29 1sqqH1 VAL 31 HG13 0.02 -0.03 -0.01 -0.04 0.97 0.91 1sqqH1 VAL 31 HG23 0.03 0.06 0.08 -0.04 0.95 1.08 1sqqH1 LYS 32 H 0.04 0.30 -0.28 -0.55 8.42 7.93 1sqqH1 LYS 32 HA 0.03 0.04 0.27 -0.75 4.32 3.90 1sqqH1 LYS 32 HB2 0.03 0.07 -0.02 -0.04 1.87 1.91 1sqqH1 LYS 32 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.76 1sqqH1 LYS 32 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.42 1sqqH1 LYS 32 HG3 0.02 0.02 -0.04 -0.04 1.46 1.42 1sqqH1 LYS 32 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1sqqH1 LYS 32 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 1sqqH1 LYS 32 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1sqqH1 LYS 32 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1sqqH1 ALA 33 H 0.09 0.41 -0.30 -0.55 8.40 8.05 1sqqH1 ALA 33 HA 0.07 0.00 0.59 -0.75 4.34 4.25 1sqqH1 ALA 33 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 1sqqH1 ARG 34 H 0.17 1.00 0.17 -0.55 8.46 9.24 1sqqH1 ARG 34 HA -0.12 0.01 0.66 -0.75 4.34 4.13 1sqqH1 ARG 34 HB2 0.11 0.05 0.07 -0.04 1.90 2.09 1sqqH1 ARG 34 HB3 0.04 0.20 0.12 -0.04 1.80 2.12 1sqqH1 ARG 34 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.60 1sqqH1 ARG 34 HG3 -0.10 -0.10 0.02 -0.04 1.67 1.45 1sqqH1 ARG 34 HD2 -0.24 -0.00 0.04 -0.04 3.22 2.97 1sqqH1 ARG 34 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 1sqqH1 GLU 35 H 0.03 0.38 -0.31 -0.55 8.60 8.15 1sqqH1 GLU 35 HA -0.01 0.03 0.32 -0.75 4.29 3.87 1sqqH1 GLU 35 HB2 0.01 0.23 0.16 -0.04 2.09 2.46 1sqqH1 GLU 35 HB3 0.01 0.09 0.12 -0.04 1.99 2.17 1sqqH1 GLU 35 HG2 0.00 -0.07 0.01 -0.04 2.34 2.24 1sqqH1 GLU 35 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1sqqH1 ARG 36 H 0.02 0.47 0.07 -0.55 8.46 8.46 1sqqH1 ARG 36 HA 0.00 0.06 0.71 -0.75 4.34 4.36 1sqqH1 ARG 36 HB2 0.01 -0.05 0.12 -0.04 1.90 1.94 1sqqH1 ARG 36 HB3 0.01 0.02 0.11 -0.04 1.80 1.91 1sqqH1 ARG 36 HG2 0.03 0.35 0.23 -0.04 1.67 2.24 1sqqH1 ARG 36 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1sqqH1 ARG 36 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1sqqH1 ARG 36 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1sqqH1 LEU 37 H -0.01 0.30 -0.48 -0.55 8.37 7.64 1sqqH1 LEU 37 HA -0.02 -0.02 0.71 -0.75 4.35 4.26 1sqqH1 LEU 37 HB2 -0.03 0.05 -0.05 -0.04 1.64 1.56 1sqqH1 LEU 37 HB3 -0.08 0.18 0.17 -0.04 1.64 1.88 1sqqH1 LEU 37 HG -0.11 0.01 -0.28 -0.04 1.64 1.22 1sqqH1 LEU 37 HD13 -0.06 -0.05 -0.07 -0.04 0.93 0.72 1sqqH1 LEU 37 HD23 -0.34 0.01 0.04 -0.04 0.89 0.56 1sqqH1 GLU 38 H -0.04 0.66 0.03 -0.55 8.60 8.70 1sqqH1 GLU 38 HA -0.04 0.01 0.59 -0.75 4.29 4.10 1sqqH1 GLU 38 HB2 -0.03 0.12 0.17 -0.04 2.09 2.31 1sqqH1 GLU 38 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.91 1sqqH1 GLU 38 HG2 -0.05 -0.04 0.04 -0.04 2.34 2.25 1sqqH1 GLU 38 HG3 -0.07 0.02 0.06 -0.04 2.34 2.31 1sqqH1 LEU 39 H -0.01 0.58 -0.09 -0.55 8.37 8.30 1sqqH1 LEU 39 HA -0.01 0.05 0.54 -0.75 4.35 4.18 1sqqH1 LEU 39 HB2 -0.00 0.10 0.26 -0.04 1.64 1.95 1sqqH1 LEU 39 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.52 1sqqH1 LEU 39 HG -0.00 -0.03 0.00 -0.04 1.64 1.57 1sqqH1 LEU 39 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1sqqH1 LEU 39 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 1sqqH1 CYS 40 H -0.01 0.44 -0.22 -0.55 8.50 8.16 1sqqH1 CYS 40 HA -0.01 0.02 0.65 -0.75 4.58 4.49 1sqqH1 CYS 40 HB2 -0.00 0.04 0.23 -0.04 2.97 3.19 1sqqH1 CYS 40 HB3 -0.01 0.21 0.27 -0.04 2.97 3.39 1sqqH1 ASP 41 H -0.02 0.28 -0.31 -0.55 8.40 7.79 1sqqH1 ASP 41 HA -0.02 -0.05 0.04 -0.75 4.63 3.85 1sqqH1 ASP 41 HB2 -0.03 0.01 0.31 -0.04 2.71 2.96 1sqqH1 ASP 41 HB3 -0.02 -0.02 -0.06 -0.04 2.70 2.56 1sqqH1 GLU 42 H -0.02 0.33 0.12 -0.55 8.60 8.49 1sqqH1 GLU 42 HA -0.01 -0.00 0.56 -0.75 4.29 4.08 1sqqH1 GLU 42 HB2 -0.01 0.17 0.18 -0.04 2.09 2.38 1sqqH1 GLU 42 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1sqqH1 GLU 42 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.31 1sqqH1 GLU 42 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 1sqqH1 ARG 43 H -0.01 0.39 -0.27 -0.55 8.46 8.02 1sqqH1 ARG 43 HA -0.00 -0.01 -0.06 -0.75 4.34 3.51 1sqqH1 ARG 43 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.87 1sqqH1 ARG 43 HB3 -0.00 0.02 0.11 -0.04 1.80 1.88 1sqqH1 ARG 43 HG2 -0.00 0.16 0.28 -0.04 1.67 2.06 1sqqH1 ARG 43 HG3 -0.00 -0.04 -0.03 -0.04 1.67 1.56 1sqqH1 ARG 43 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.12 1sqqH1 ARG 43 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 1sqqH1 VAL 44 H -0.01 0.62 -0.06 -0.55 8.24 8.24 1sqqH1 VAL 44 HA -0.00 -0.01 0.55 -0.75 4.13 3.91 1sqqH1 VAL 44 HB -0.01 0.10 0.03 -0.04 2.12 2.20 1sqqH1 VAL 44 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.71 1sqqH1 VAL 44 HG23 -0.00 0.04 0.01 -0.04 0.95 0.95 1sqqH1 SER 45 H -0.01 0.52 0.02 -0.55 8.46 8.45 1sqqH1 SER 45 HA -0.01 -0.01 0.56 -0.75 4.49 4.28 1sqqH1 SER 45 HB2 -0.01 0.12 0.27 -0.04 3.95 4.29 1sqqH1 SER 45 HB3 -0.01 -0.10 0.14 -0.04 3.93 3.92 1sqqH1 SER 46 H -0.00 0.26 -0.41 -0.55 8.46 7.76 1sqqH1 SER 46 HA -0.00 0.00 -0.20 -0.75 4.49 3.54 1sqqH1 SER 46 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 1sqqH1 SER 46 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 1sqqH1 ARG 47 H -0.00 0.59 0.01 -0.55 8.46 8.50 1sqqH1 ARG 47 HA -0.00 0.09 0.71 -0.75 4.34 4.38 1sqqH1 ARG 47 HB2 -0.00 0.26 -0.05 -0.04 1.90 2.06 1sqqH1 ARG 47 HB3 -0.00 -0.19 -0.07 -0.04 1.80 1.50 1sqqH1 ARG 47 HG2 -0.00 0.05 -0.14 -0.04 1.67 1.54 1sqqH1 ARG 47 HG3 -0.00 0.22 -0.07 -0.04 1.67 1.78 1sqqH1 ARG 47 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1sqqH1 ARG 47 HD3 -0.00 -0.13 -0.01 -0.04 3.22 3.04 1sqqH1 SER 48 H -0.00 0.02 0.11 -0.55 8.46 8.04 1sqqH1 SER 48 HA -0.00 0.18 0.38 -0.75 4.49 4.30 1sqqH1 SER 48 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 1sqqH1 SER 48 HB3 -0.00 -0.10 0.24 -0.04 3.93 4.03 1sqqH1 GLN 49 H -0.00 0.05 0.15 -0.55 8.47 8.12 1sqqH1 GLN 49 HA -0.00 0.17 0.10 -0.75 4.36 3.88 1sqqH1 GLN 49 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 1sqqH1 GLN 49 HB3 -0.00 -0.01 0.08 -0.04 2.02 2.05 1sqqH1 GLN 49 HG2 -0.00 0.05 0.11 -0.04 2.40 2.52 1sqqH1 GLN 49 HG3 -0.00 0.00 0.02 -0.04 2.39 2.37 1sqqH1 GLN 49 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 1sqqH1 GLN 49 HE22 -0.00 0.01 0.04 -0.04 7.69 7.70 1sqqH1 THR 50 H -0.00 0.26 -0.38 -0.55 8.28 7.61 1sqqH1 THR 50 HA -0.00 -0.02 -0.20 -0.75 4.39 3.42 1sqqH1 THR 50 HB -0.00 -0.09 -0.05 -0.04 4.32 4.14 1sqqH1 THR 50 HG23 -0.00 0.05 -0.11 -0.04 1.22 1.11 1sqqH1 GLU 51 H 0.00 0.16 0.02 -0.55 8.60 8.24 1sqqH1 GLU 51 HA 0.00 0.12 0.06 -0.75 4.29 3.72 1sqqH1 GLU 51 HB2 0.00 -0.02 0.24 -0.04 2.09 2.27 1sqqH1 GLU 51 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 1sqqH1 GLU 51 HG2 0.00 -0.03 0.12 -0.04 2.34 2.39 1sqqH1 GLU 51 HG3 0.00 0.29 0.24 -0.04 2.34 2.83 1sqqH1 GLU 52 H -0.00 0.23 -0.12 -0.55 8.60 8.16 1sqqH1 GLU 52 HA 0.00 0.10 0.67 -0.75 4.29 4.31 1sqqH1 GLU 52 HB2 -0.00 -0.00 -0.23 -0.04 2.09 1.82 1sqqH1 GLU 52 HB3 -0.00 0.05 0.12 -0.04 1.99 2.12 1sqqH1 GLU 52 HG2 0.00 -0.06 0.01 -0.04 2.34 2.24 1sqqH1 GLU 52 HG3 0.00 0.04 0.01 -0.04 2.34 2.35 1sqqH1 ASP 53 H 0.00 0.03 0.08 -0.55 8.40 7.97 1sqqH1 ASP 53 HA 0.00 0.17 -0.34 -0.75 4.63 3.71 1sqqH1 ASP 53 HB2 0.00 0.05 -0.03 -0.04 2.71 2.69 1sqqH1 ASP 53 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1sqqH1 CYS 54 H 0.00 0.08 0.26 -0.55 8.50 8.30 1sqqH1 CYS 54 HA 0.00 -0.02 0.37 -0.75 4.58 4.18 1sqqH1 CYS 54 HB2 -0.00 0.06 -0.20 -0.04 2.97 2.78 1sqqH1 CYS 54 HB3 -0.00 0.11 -0.24 -0.04 2.97 2.79 1sqqH1 THR 55 H 0.01 0.50 0.26 -0.55 8.28 8.50 1sqqH1 THR 55 HA 0.02 0.11 0.56 -0.75 4.39 4.33 1sqqH1 THR 55 HB 0.01 -0.02 -0.00 -0.04 4.32 4.27 1sqqH1 THR 55 HG23 0.01 0.02 0.07 -0.04 1.22 1.27 1sqqH1 GLU 56 H 0.01 0.03 -0.19 -0.55 8.60 7.91 1sqqH1 GLU 56 HA 0.02 0.09 0.29 -0.75 4.29 3.94 1sqqH1 GLU 56 HB2 0.01 -0.07 0.11 -0.04 2.09 2.09 1sqqH1 GLU 56 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 1sqqH1 GLU 56 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1sqqH1 GLU 56 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1sqqH1 GLU 57 H 0.02 0.20 -0.16 -0.55 8.60 8.12 1sqqH1 GLU 57 HA 0.04 0.02 -0.12 -0.75 4.29 3.48 1sqqH1 GLU 57 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1sqqH1 GLU 57 HB3 0.02 0.05 -0.05 -0.04 1.99 1.97 1sqqH1 GLU 57 HG2 0.01 0.22 -0.01 -0.04 2.34 2.52 1sqqH1 GLU 57 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1sqqH1 LEU 58 H 0.03 0.25 -0.08 -0.55 8.37 8.02 1sqqH1 LEU 58 HA 0.08 0.07 0.68 -0.75 4.35 4.43 1sqqH1 LEU 58 HB2 0.03 0.08 0.15 -0.04 1.64 1.85 1sqqH1 LEU 58 HB3 0.07 0.11 0.08 -0.04 1.64 1.86 1sqqH1 LEU 58 HG 0.14 -0.06 0.08 -0.04 1.64 1.76 1sqqH1 LEU 58 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1sqqH1 LEU 58 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 1sqqH1 LEU 59 H 0.08 0.57 -0.01 -0.55 8.37 8.46 1sqqH1 LEU 59 HA 0.11 0.02 0.25 -0.75 4.35 3.98 1sqqH1 LEU 59 HB2 0.04 0.16 0.25 -0.04 1.64 2.05 1sqqH1 LEU 59 HB3 0.05 -0.05 0.07 -0.04 1.64 1.67 1sqqH1 LEU 59 HG 0.05 0.17 0.08 -0.04 1.64 1.90 1sqqH1 LEU 59 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1sqqH1 LEU 59 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 1sqqH1 ASP 60 H 0.07 0.31 0.01 -0.55 8.40 8.24 1sqqH1 ASP 60 HA 0.07 0.01 0.35 -0.75 4.63 4.31 1sqqH1 ASP 60 HB2 0.07 0.07 -0.09 -0.04 2.71 2.71 1sqqH1 ASP 60 HB3 0.02 0.00 0.07 -0.04 2.70 2.75 1sqqH1 PHE 61 H 0.24 0.31 -0.37 -0.55 8.34 7.96 1sqqH1 PHE 61 HA 0.04 0.02 0.61 -0.75 4.62 4.54 1sqqH1 PHE 61 HB2 0.02 0.03 -0.08 -0.04 3.15 3.08 1sqqH1 PHE 61 HB3 0.03 0.21 0.19 -0.04 3.06 3.44 1sqqH1 PHE 61 HD2 0.02 0.07 0.05 -0.04 7.28 7.38 1sqqH1 PHE 61 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 1sqqH1 PHE 61 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1sqqH1 LEU 62 H 0.13 0.50 0.00 -0.55 8.37 8.46 1sqqH1 LEU 62 HA -0.49 0.00 0.33 -0.75 4.35 3.44 1sqqH1 LEU 62 HB2 0.06 0.09 0.21 -0.04 1.64 1.97 1sqqH1 LEU 62 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.57 1sqqH1 LEU 62 HG 0.36 0.05 0.06 -0.04 1.64 2.07 1sqqH1 LEU 62 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.93 1sqqH1 LEU 62 HD23 0.08 -0.01 0.01 -0.04 0.89 0.92 1sqqH1 HIS 63 H 0.10 0.79 0.10 -0.55 8.41 8.86 1sqqH1 HIS 63 HA -0.02 -0.02 0.51 -0.75 4.63 4.35 1sqqH1 HIS 63 HB2 0.01 0.02 0.07 -0.04 3.26 3.32 1sqqH1 HIS 63 HB3 0.00 0.09 0.14 -0.04 3.20 3.39 1sqqH1 HIS 63 HD2 0.00 -0.01 0.01 -0.04 6.97 6.94 1sqqH1 HIS 63 HE1 0.06 0.00 -0.04 -0.04 7.75 7.73 1sqqH1 ALA 64 H 0.04 0.50 -0.20 -0.55 8.40 8.20 1sqqH1 ALA 64 HA -0.06 -0.00 0.40 -0.75 4.34 3.92 1sqqH1 ALA 64 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1sqqH1 ARG 65 H -0.26 0.58 -0.13 -0.55 8.46 8.09 1sqqH1 ARG 65 HA -0.16 0.06 0.47 -0.75 4.34 3.95 1sqqH1 ARG 65 HB2 -0.72 0.20 0.12 -0.04 1.90 1.46 1sqqH1 ARG 65 HB3 -0.31 0.02 0.09 -0.04 1.80 1.56 1sqqH1 ARG 65 HG2 -0.18 -0.00 -0.03 -0.04 1.67 1.41 1sqqH1 ARG 65 HG3 -0.47 -0.01 -0.02 -0.04 1.67 1.13 1sqqH1 ARG 65 HD2 -0.11 -0.01 -0.08 -0.04 3.22 2.98 1sqqH1 ARG 65 HD3 -0.06 -0.02 0.06 -0.04 3.22 3.16 1sqqH1 ASP 66 H -0.13 0.47 -0.19 -0.55 8.40 8.01 1sqqH1 ASP 66 HA -0.04 -0.02 0.17 -0.75 4.63 3.99 1sqqH1 ASP 66 HB2 -0.06 0.07 0.10 -0.04 2.71 2.78 1sqqH1 ASP 66 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 1sqqH1 HIS 67 H -0.07 0.56 0.13 -0.55 8.41 8.48 1sqqH1 HIS 67 HA -0.08 0.02 0.64 -0.75 4.63 4.45 1sqqH1 HIS 67 HB2 -0.27 0.08 0.17 -0.04 3.26 3.20 1sqqH1 HIS 67 HB3 -0.13 0.08 0.07 -0.04 3.20 3.17 1sqqH1 HIS 67 HD2 0.01 -0.04 0.04 -0.04 6.97 6.93 1sqqH1 HIS 67 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 1sqqH1 CYS 68 H -0.01 0.33 -0.41 -0.55 8.50 7.86 1sqqH1 CYS 68 HA 0.01 0.02 0.49 -0.75 4.58 4.35 1sqqH1 CYS 68 HB2 -0.06 -0.06 0.09 -0.04 2.97 2.90 1sqqH1 CYS 68 HB3 -0.05 0.23 0.16 -0.04 2.97 3.27 1sqqH1 VAL 69 H -0.00 0.39 0.10 -0.55 8.24 8.18 1sqqH1 VAL 69 HA 0.03 0.04 0.45 -0.75 4.13 3.90 1sqqH1 VAL 69 HB 0.01 0.06 0.16 -0.04 2.12 2.31 1sqqH1 VAL 69 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1sqqH1 VAL 69 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.90 1sqqH1 ALA 70 H 0.05 0.50 -0.23 -0.55 8.40 8.18 1sqqH1 ALA 70 HA 0.09 -0.04 0.00 -0.75 4.34 3.64 1sqqH1 ALA 70 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1sqqH1 HIS 71 H 0.17 0.33 -0.08 -0.55 8.41 8.28 1sqqH1 HIS 71 HA 0.00 -0.00 0.37 -0.75 4.63 4.24 1sqqH1 HIS 71 HB2 0.06 0.09 0.17 -0.04 3.26 3.55 1sqqH1 HIS 71 HB3 0.02 0.07 0.10 -0.04 3.20 3.35 1sqqH1 HIS 71 HD2 0.01 0.03 -0.06 -0.04 6.97 6.90 1sqqH1 HIS 71 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 1sqqH1 LYS 72 H 0.12 0.32 -0.40 -0.55 8.42 7.90 1sqqH1 LYS 72 HA 0.12 0.04 -0.06 -0.75 4.32 3.66 1sqqH1 LYS 72 HB2 0.07 0.32 0.15 -0.04 1.87 2.37 1sqqH1 LYS 72 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 1sqqH1 LYS 72 HG2 0.06 -0.02 0.03 -0.04 1.46 1.49 1sqqH1 LYS 72 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 1sqqH1 LYS 72 HD2 0.02 0.02 0.01 -0.04 1.69 1.71 1sqqH1 LYS 72 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 1sqqH1 LYS 72 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1sqqH1 LYS 72 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.94 1sqqH1 LEU 73 H 0.14 0.28 -0.10 -0.55 8.37 8.14 1sqqH1 LEU 73 HA 0.07 -0.01 0.05 -0.75 4.35 3.71 1sqqH1 LEU 73 HB2 0.13 0.19 0.10 -0.04 1.64 2.02 1sqqH1 LEU 73 HB3 0.39 0.10 0.16 -0.04 1.64 2.25 1sqqH1 LEU 73 HG -0.15 -0.12 0.12 -0.04 1.64 1.45 1sqqH1 LEU 73 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1sqqH1 LEU 73 HD23 0.07 0.00 -0.02 -0.04 0.89 0.91 1sqqH1 PHE 74 H -0.08 0.03 0.12 -0.55 8.34 7.86 1sqqH1 PHE 74 HA -0.01 -0.05 0.38 -0.75 4.62 4.19 1sqqH1 PHE 74 HB2 -0.01 0.09 -0.18 -0.04 3.15 3.01 1sqqH1 PHE 74 HB3 -0.02 0.08 -0.10 -0.04 3.06 2.99 1sqqH1 PHE 74 HD2 -0.01 0.03 0.04 -0.04 7.28 7.30 1sqqH1 PHE 74 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 1sqqH1 PHE 74 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 1sqqH1 ASN 75 H 0.09 1.40 1.01 -0.55 8.53 10.48 1sqqH1 ASN 75 HA 0.07 0.07 0.46 -0.75 4.76 4.60 1sqqH1 ASN 75 HB2 0.05 0.09 0.23 -0.04 2.88 3.21 1sqqH1 ASN 75 HB3 0.04 -0.09 0.19 -0.04 2.79 2.88 1sqqH1 ASN 75 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 1sqqH1 ASN 75 HD22 0.08 0.56 -0.02 -0.04 7.74 8.32 1sqqH1 SER 76 H 0.02 -0.03 -0.28 -0.55 8.46 7.62 1sqqH1 SER 76 HA 0.01 0.17 0.58 -0.75 4.49 4.49 1sqqH1 SER 76 HB2 0.00 -0.06 -0.04 -0.04 3.95 3.80 1sqqH1 SER 76 HB3 -0.00 -0.03 -0.13 -0.04 3.93 3.73 1sqqH1 LEU 77 H -0.05 0.04 0.03 -0.55 8.37 7.84 1sqqH1 LEU 77 HA -0.07 0.04 0.49 -0.75 4.35 4.05 1sqqH1 LEU 77 HB2 -0.14 -0.15 0.11 -0.04 1.64 1.42 1sqqH1 LEU 77 HB3 -0.21 0.11 -0.14 -0.04 1.64 1.36 1sqqH1 LEU 77 HG -0.30 -0.14 0.05 -0.04 1.64 1.22 1sqqH1 LEU 77 HD13 -0.48 0.02 0.00 -0.04 0.93 0.44 1sqqH1 LEU 77 HD23 -0.12 0.01 0.07 -0.04 0.89 0.80 1sqqH1 LYS 78 H -0.05 0.09 -0.03 -0.55 8.42 7.88 1sqqH1 LYS 78 HA -0.00 0.25 -0.19 -0.75 4.32 3.62 1sqqH1 LYS 78 HB2 -0.02 0.19 -0.07 -0.04 1.87 1.93 1sqqH1 LYS 78 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.74 1sqqH1 LYS 78 HG2 -0.00 -0.00 -0.03 -0.04 1.46 1.39 1sqqH1 LYS 78 HG3 -0.00 0.07 -0.06 -0.04 1.46 1.43 1sqqH1 LYS 78 HD2 -0.00 0.01 0.00 -0.04 1.69 1.65 1sqqH1 LYS 78 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1sqqH1 LYS 78 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1sqqH1 LYS 78 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96