============================================================================= 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 13 1.000 -1.495 7.858 3.846 -99.200 -91.000 TYR 27 0.840 -7.492 7.087 7.375 -99.200 -91.000 TYR 28 0.840 -4.747 5.635 2.736 -99.200 -91.000 TYR 35 0.840 -4.544 -4.211 0.669 -99.200 -91.000 PHE 49 1.000 -1.808 5.006 13.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssuA17 ASP 1 HA 0.00 -0.06 0.18 -0.75 4.63 4.00 1ssuA17 ASP 1 HB2 0.00 -0.00 0.05 -0.04 2.71 2.72 1ssuA17 ASP 1 HB3 0.00 -0.01 0.05 -0.04 2.70 2.70 1ssuA17 GLN 2 H 0.01 0.19 0.14 -0.55 8.47 8.26 1ssuA17 GLN 2 HA 0.01 0.11 0.69 -0.75 4.36 4.41 1ssuA17 GLN 2 HB2 0.01 -0.02 -0.00 -0.04 2.15 2.10 1ssuA17 GLN 2 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 1ssuA17 GLN 2 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 1ssuA17 GLN 2 HG3 0.01 0.13 -0.03 -0.04 2.39 2.45 1ssuA17 GLN 2 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 1ssuA17 GLN 2 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.55 1ssuA17 GLU 3 H 0.01 0.10 0.13 -0.55 8.60 8.29 1ssuA17 GLU 3 HA 0.01 0.11 0.59 -0.75 4.29 4.25 1ssuA17 GLU 3 HB2 0.01 -0.03 0.06 -0.04 2.09 2.10 1ssuA17 GLU 3 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 1ssuA17 GLU 3 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1ssuA17 GLU 3 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1ssuA17 SER 4 H 0.01 0.33 0.21 -0.55 8.46 8.47 1ssuA17 SER 4 HA 0.02 0.06 0.42 -0.75 4.49 4.24 1ssuA17 SER 4 HB2 0.02 -0.11 0.15 -0.04 3.95 3.97 1ssuA17 SER 4 HB3 0.01 0.18 -0.10 -0.04 3.93 3.98 1ssuA17 CYS 5 H 0.03 0.14 0.07 -0.55 8.50 8.18 1ssuA17 CYS 5 HA 0.03 0.10 0.41 -0.75 4.58 4.37 1ssuA17 CYS 5 HB2 0.05 -0.09 0.06 -0.04 2.97 2.94 1ssuA17 CYS 5 HB3 0.02 0.24 -0.04 -0.04 2.97 3.15 1ssuA17 LYS 6 H 0.01 0.02 -0.45 -0.55 8.42 7.45 1ssuA17 LYS 6 HA 0.00 0.03 0.43 -0.75 4.32 4.03 1ssuA17 LYS 6 HB2 0.00 -0.00 0.13 -0.04 1.87 1.96 1ssuA17 LYS 6 HB3 0.00 0.06 0.05 -0.04 1.79 1.87 1ssuA17 LYS 6 HG2 -0.00 0.08 0.04 -0.04 1.46 1.53 1ssuA17 LYS 6 HG3 0.00 -0.11 0.05 -0.04 1.46 1.36 1ssuA17 LYS 6 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1ssuA17 LYS 6 HD3 -0.00 0.04 0.03 -0.04 1.68 1.70 1ssuA17 LYS 6 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ssuA17 LYS 6 HE3 0.00 0.03 0.01 -0.04 2.99 2.98 1ssuA17 GLY 7 H 0.01 0.13 0.35 -0.55 8.43 8.38 1ssuA17 GLY 7 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 1ssuA17 GLY 7 HA3 0.01 0.15 0.74 -0.51 4.01 4.40 1ssuA17 ARG 8 H 0.01 0.41 0.22 -0.55 8.46 8.56 1ssuA17 ARG 8 HA 0.02 0.17 0.79 -0.75 4.34 4.57 1ssuA17 ARG 8 HB2 0.03 -0.09 0.06 -0.04 1.90 1.86 1ssuA17 ARG 8 HB3 0.03 -0.07 -0.00 -0.04 1.80 1.72 1ssuA17 ARG 8 HG2 0.02 0.10 -0.16 -0.04 1.67 1.58 1ssuA17 ARG 8 HG3 0.02 0.03 -0.46 -0.04 1.67 1.21 1ssuA17 ARG 8 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 1ssuA17 ARG 8 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 1ssuA17 CYS 9 H 0.02 0.28 0.31 -0.55 8.50 8.57 1ssuA17 CYS 9 HA 0.05 -0.03 0.45 -0.75 4.58 4.30 1ssuA17 CYS 9 HB2 0.01 0.01 0.08 -0.04 2.97 3.02 1ssuA17 CYS 9 HB3 0.01 0.10 0.10 -0.04 2.97 3.15 1ssuA17 THR 10 H 0.07 0.40 0.38 -0.55 8.28 8.58 1ssuA17 THR 10 HA 0.06 -0.22 0.50 -0.75 4.39 3.98 1ssuA17 THR 10 HB 0.03 -0.08 0.27 -0.04 4.32 4.50 1ssuA17 THR 10 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 1ssuA17 GLU 11 H 0.07 0.23 0.07 -0.55 8.60 8.42 1ssuA17 GLU 11 HA 0.04 0.15 0.38 -0.75 4.29 4.10 1ssuA17 GLU 11 HB2 0.08 -0.20 -0.07 -0.04 2.09 1.86 1ssuA17 GLU 11 HB3 0.05 0.06 0.01 -0.04 1.99 2.07 1ssuA17 GLU 11 HG2 0.05 0.10 -0.08 -0.04 2.34 2.37 1ssuA17 GLU 11 HG3 0.06 -0.12 -0.02 -0.04 2.34 2.21 1ssuA17 GLY 12 H 0.08 -0.16 -0.46 -0.55 8.43 7.34 1ssuA17 GLY 12 HA2 0.10 -0.12 0.27 -0.51 4.01 3.76 1ssuA17 GLY 12 HA3 0.07 0.24 0.56 -0.51 4.01 4.37 1ssuA17 PHE 13 H 0.25 0.10 0.06 -0.55 8.34 8.20 1ssuA17 PHE 13 HA 0.07 -0.04 0.26 -0.75 4.62 4.15 1ssuA17 PHE 13 HB2 0.18 -0.09 0.03 -0.04 3.15 3.22 1ssuA17 PHE 13 HB3 0.08 0.07 0.12 -0.04 3.06 3.29 1ssuA17 PHE 13 HD2 -0.03 -0.00 -0.06 -0.04 7.28 7.14 1ssuA17 PHE 13 HE2 -0.66 0.07 -0.06 -0.04 7.38 6.69 1ssuA17 PHE 13 HZ -0.40 0.08 -0.05 -0.04 7.32 6.91 1ssuA17 ASN 14 H -0.00 0.13 -0.03 -0.55 8.53 8.07 1ssuA17 ASN 14 HA -0.45 0.08 0.46 -0.75 4.76 4.10 1ssuA17 ASN 14 HB2 -0.09 0.18 -0.17 -0.04 2.88 2.76 1ssuA17 ASN 14 HB3 -0.07 0.02 0.09 -0.04 2.79 2.79 1ssuA17 ASN 14 HD21 -0.05 0.07 -0.01 -0.04 7.03 6.99 1ssuA17 ASN 14 HD22 -0.06 0.00 -0.01 -0.04 7.74 7.63 1ssuA17 VAL 15 H -0.93 0.19 0.00 -0.55 8.24 6.95 1ssuA17 VAL 15 HA -0.15 0.09 0.20 -0.75 4.13 3.52 1ssuA17 VAL 15 HB -0.55 -0.07 0.07 -0.04 2.12 1.54 1ssuA17 VAL 15 HG13 -0.19 0.01 -0.08 -0.04 0.97 0.67 1ssuA17 VAL 15 HG23 -0.09 0.02 0.02 -0.04 0.95 0.87 1ssuA17 ASP 16 H -0.18 -0.01 -0.57 -0.55 8.40 7.09 1ssuA17 ASP 16 HA -0.06 0.09 0.49 -0.75 4.63 4.39 1ssuA17 ASP 16 HB2 -0.09 -0.04 0.03 -0.04 2.71 2.57 1ssuA17 ASP 16 HB3 -0.08 -0.00 -0.04 -0.04 2.70 2.54 1ssuA17 LYS 17 H -0.07 0.46 -0.11 -0.55 8.42 8.15 1ssuA17 LYS 17 HA -0.02 0.09 0.49 -0.75 4.32 4.13 1ssuA17 LYS 17 HB2 -0.01 0.09 0.03 -0.04 1.87 1.94 1ssuA17 LYS 17 HB3 -0.00 -0.09 0.08 -0.04 1.79 1.74 1ssuA17 LYS 17 HG2 -0.06 0.02 0.03 -0.04 1.46 1.41 1ssuA17 LYS 17 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1ssuA17 LYS 17 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 1ssuA17 LYS 17 HD3 -0.03 0.03 -0.37 -0.04 1.68 1.27 1ssuA17 LYS 17 HE2 -0.05 -0.06 -0.07 -0.04 2.99 2.77 1ssuA17 LYS 17 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 1ssuA17 LYS 18 H 0.00 0.11 0.13 -0.55 8.42 8.11 1ssuA17 LYS 18 HA 0.01 0.13 0.20 -0.75 4.32 3.91 1ssuA17 LYS 18 HB2 0.01 0.03 0.13 -0.04 1.87 1.99 1ssuA17 LYS 18 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1ssuA17 LYS 18 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1ssuA17 LYS 18 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.34 1ssuA17 LYS 18 HD2 0.01 0.05 0.09 -0.04 1.69 1.81 1ssuA17 LYS 18 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1ssuA17 LYS 18 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1ssuA17 LYS 18 HE3 0.02 -0.03 0.03 -0.04 2.99 2.96 1ssuA17 CYS 19 H 0.03 0.12 -0.24 -0.55 8.50 7.86 1ssuA17 CYS 19 HA 0.06 0.26 0.57 -0.75 4.58 4.71 1ssuA17 CYS 19 HB2 0.05 0.07 -0.13 -0.04 2.97 2.91 1ssuA17 CYS 19 HB3 0.05 -0.01 -0.04 -0.04 2.97 2.94 1ssuA17 GLN 20 H 0.09 0.52 -0.03 -0.55 8.47 8.51 1ssuA17 GLN 20 HA 0.16 0.17 0.66 -0.75 4.36 4.59 1ssuA17 GLN 20 HB2 0.23 0.01 -0.19 -0.04 2.15 2.15 1ssuA17 GLN 20 HB3 0.42 -0.14 -0.02 -0.04 2.02 2.23 1ssuA17 GLN 20 HG2 0.14 0.27 -0.13 -0.04 2.40 2.64 1ssuA17 GLN 20 HG3 0.28 -0.03 -0.12 -0.04 2.39 2.48 1ssuA17 GLN 20 HE21 0.03 0.39 -0.32 -0.04 6.97 7.03 1ssuA17 GLN 20 HE22 -0.01 0.31 -0.21 -0.04 7.69 7.73 1ssuA17 CYS 21 H 0.11 0.49 -0.44 -0.55 8.50 8.12 1ssuA17 CYS 21 HA 0.20 0.04 0.53 -0.75 4.58 4.60 1ssuA17 CYS 21 HB2 0.08 0.15 0.03 -0.04 2.97 3.19 1ssuA17 CYS 21 HB3 0.09 -0.02 0.15 -0.04 2.97 3.15 1ssuA17 ASP 22 H 0.16 0.57 -0.40 -0.55 8.40 8.18 1ssuA17 ASP 22 HA 0.13 0.13 0.74 -0.75 4.63 4.88 1ssuA17 ASP 22 HB2 0.11 -0.01 0.03 -0.04 2.71 2.80 1ssuA17 ASP 22 HB3 0.13 0.08 -0.45 -0.04 2.70 2.42 1ssuA17 GLU 23 H 0.08 0.16 0.13 -0.55 8.60 8.43 1ssuA17 GLU 23 HA 0.09 0.21 0.27 -0.75 4.29 4.11 1ssuA17 GLU 23 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 1ssuA17 GLU 23 HB3 0.00 0.13 0.08 -0.04 1.99 2.17 1ssuA17 GLU 23 HG2 0.03 0.05 0.11 -0.04 2.34 2.49 1ssuA17 GLU 23 HG3 0.04 -0.12 0.16 -0.04 2.34 2.38 1ssuA17 LEU 24 H 0.05 -0.00 -0.31 -0.55 8.37 7.57 1ssuA17 LEU 24 HA -0.06 0.25 0.67 -0.75 4.35 4.46 1ssuA17 LEU 24 HB2 0.05 -0.05 -0.03 -0.04 1.64 1.58 1ssuA17 LEU 24 HB3 0.05 0.04 0.10 -0.04 1.64 1.79 1ssuA17 LEU 24 HG 0.03 -0.11 -0.06 -0.04 1.64 1.46 1ssuA17 LEU 24 HD13 0.12 0.02 -0.01 -0.04 0.93 1.01 1ssuA17 LEU 24 HD23 -0.01 0.05 -0.13 -0.04 0.89 0.77 1ssuA17 CYS 25 H -0.14 0.35 -0.17 -0.55 8.50 7.99 1ssuA17 CYS 25 HA -0.88 0.02 0.09 -0.75 4.58 3.06 1ssuA17 CYS 25 HB2 -0.15 -0.07 0.05 -0.04 2.97 2.76 1ssuA17 CYS 25 HB3 -0.07 0.05 0.15 -0.04 2.97 3.06 1ssuA17 SER 26 H -0.31 0.19 -0.35 -0.55 8.46 7.45 1ssuA17 SER 26 HA -0.23 0.07 0.56 -0.75 4.49 4.13 1ssuA17 SER 26 HB2 -0.15 -0.01 0.06 -0.04 3.95 3.81 1ssuA17 SER 26 HB3 -0.10 0.07 0.03 -0.04 3.93 3.89 1ssuA17 TYR 27 H -0.29 0.41 -0.05 -0.55 8.29 7.81 1ssuA17 TYR 27 HA -0.15 0.10 0.43 -0.75 4.56 4.19 1ssuA17 TYR 27 HB2 -0.12 0.00 0.11 -0.04 3.06 3.01 1ssuA17 TYR 27 HB3 -0.28 0.12 0.20 -0.04 2.98 2.98 1ssuA17 TYR 27 HD2 -0.08 -0.01 0.03 -0.04 7.15 7.06 1ssuA17 TYR 27 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1ssuA17 TYR 28 H -1.05 0.09 -0.26 -0.55 8.29 6.52 1ssuA17 TYR 28 HA -0.32 0.22 0.71 -0.75 4.56 4.42 1ssuA17 TYR 28 HB2 -0.16 0.04 0.10 -0.04 3.06 2.99 1ssuA17 TYR 28 HB3 -0.58 0.04 -0.08 -0.04 2.98 2.31 1ssuA17 TYR 28 HD2 -0.32 0.05 -0.19 -0.04 7.15 6.66 1ssuA17 TYR 28 HE2 -0.50 -0.03 -0.13 -0.04 6.85 6.14 1ssuA17 GLN 29 H -0.28 0.13 -0.28 -0.55 8.47 7.50 1ssuA17 GLN 29 HA -0.14 -0.01 0.39 -0.75 4.36 3.84 1ssuA17 GLN 29 HB2 -0.04 0.07 -0.06 -0.04 2.15 2.08 1ssuA17 GLN 29 HB3 -0.05 -0.03 0.15 -0.04 2.02 2.05 1ssuA17 GLN 29 HG2 -0.05 -0.03 -0.00 -0.04 2.40 2.28 1ssuA17 GLN 29 HG3 -0.09 0.08 0.07 -0.04 2.39 2.41 1ssuA17 GLN 29 HE21 -0.11 0.48 0.02 -0.04 6.97 7.32 1ssuA17 GLN 29 HE22 -0.11 0.20 -0.15 -0.04 7.69 7.58 1ssuA17 SER 30 H -0.03 0.21 -0.06 -0.55 8.46 8.03 1ssuA17 SER 30 HA 0.05 0.24 0.80 -0.75 4.49 4.83 1ssuA17 SER 30 HB2 0.34 -0.15 -0.04 -0.04 3.95 4.07 1ssuA17 SER 30 HB3 0.11 0.02 0.12 -0.04 3.93 4.14 1ssuA17 CYS 31 H -0.10 0.10 -0.05 -0.55 8.50 7.92 1ssuA17 CYS 31 HA -0.04 0.11 0.43 -0.75 4.58 4.32 1ssuA17 CYS 31 HB2 -0.15 0.10 -0.05 -0.04 2.97 2.83 1ssuA17 CYS 31 HB3 -0.38 -0.10 0.12 -0.04 2.97 2.56 1ssuA17 CYS 32 H 0.12 0.04 0.02 -0.55 8.50 8.13 1ssuA17 CYS 32 HA 0.07 0.18 0.45 -0.75 4.58 4.52 1ssuA17 CYS 32 HB2 0.09 -0.10 -0.08 -0.04 2.97 2.83 1ssuA17 CYS 32 HB3 0.09 0.09 0.05 -0.04 2.97 3.15 1ssuA17 THR 33 H 0.05 0.18 0.13 -0.55 8.28 8.09 1ssuA17 THR 33 HA 0.04 0.17 0.25 -0.75 4.39 4.09 1ssuA17 THR 33 HB 0.03 0.06 0.08 -0.04 4.32 4.44 1ssuA17 THR 33 HG23 0.02 0.03 0.07 -0.04 1.22 1.31 1ssuA17 ASP 34 H 0.07 -0.04 -0.49 -0.55 8.40 7.39 1ssuA17 ASP 34 HA 0.05 0.24 0.58 -0.75 4.63 4.75 1ssuA17 ASP 34 HB2 0.03 0.13 -0.19 -0.04 2.71 2.63 1ssuA17 ASP 34 HB3 0.02 -0.06 0.03 -0.04 2.70 2.66 1ssuA17 TYR 35 H 0.17 0.64 -0.15 -0.55 8.29 8.40 1ssuA17 TYR 35 HA 0.01 -0.07 0.35 -0.75 4.56 4.09 1ssuA17 TYR 35 HB2 0.01 -0.01 0.09 -0.04 3.06 3.12 1ssuA17 TYR 35 HB3 0.00 0.09 0.07 -0.04 2.98 3.10 1ssuA17 TYR 35 HD2 0.01 -0.06 -0.04 -0.04 7.15 7.01 1ssuA17 TYR 35 HE2 -0.00 0.04 -0.10 -0.04 6.85 6.75 1ssuA17 THR 36 H 0.16 0.18 -0.18 -0.55 8.28 7.89 1ssuA17 THR 36 HA -0.22 0.08 0.24 -0.75 4.39 3.74 1ssuA17 THR 36 HB 0.02 0.06 -0.02 -0.04 4.32 4.34 1ssuA17 THR 36 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 1ssuA17 ALA 37 H -0.03 0.29 -0.32 -0.55 8.40 7.79 1ssuA17 ALA 37 HA -0.05 0.21 0.85 -0.75 4.34 4.60 1ssuA17 ALA 37 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1ssuA17 GLU 38 H -0.03 0.45 0.14 -0.55 8.60 8.61 1ssuA17 GLU 38 HA -0.02 0.21 0.67 -0.75 4.29 4.40 1ssuA17 GLU 38 HB2 0.01 -0.08 -0.08 -0.04 2.09 1.90 1ssuA17 GLU 38 HB3 0.00 -0.11 0.01 -0.04 1.99 1.85 1ssuA17 GLU 38 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.19 1ssuA17 GLU 38 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 1ssuA17 CYS 39 H -0.12 0.33 0.13 -0.55 8.50 8.28 1ssuA17 CYS 39 HA -0.05 0.15 0.81 -0.75 4.58 4.74 1ssuA17 CYS 39 HB2 -0.13 0.05 0.04 -0.04 2.97 2.89 1ssuA17 CYS 39 HB3 0.04 -0.04 0.06 -0.04 2.97 2.99 1ssuA17 LYS 40 H -0.35 0.31 0.10 -0.55 8.42 7.93 1ssuA17 LYS 40 HA -0.64 -0.04 0.18 -0.75 4.32 3.06 1ssuA17 LYS 40 HB2 -0.26 -0.00 0.01 -0.04 1.87 1.57 1ssuA17 LYS 40 HB3 -0.15 -0.00 0.02 -0.04 1.79 1.61 1ssuA17 LYS 40 HG2 -0.11 0.07 -0.13 -0.04 1.46 1.25 1ssuA17 LYS 40 HG3 -0.19 -0.05 -0.05 -0.04 1.46 1.13 1ssuA17 LYS 40 HD2 -0.05 -0.06 -0.00 -0.04 1.69 1.54 1ssuA17 LYS 40 HD3 -0.09 0.05 0.08 -0.04 1.68 1.68 1ssuA17 LYS 40 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.92 1ssuA17 LYS 40 HE3 -0.08 0.05 0.03 -0.04 2.99 2.95 1ssuA17 PRO 41 HA -0.03 0.15 0.60 -0.51 4.44 4.65 1ssuA17 PRO 41 HB2 0.03 -0.08 0.15 -0.04 2.28 2.34 1ssuA17 PRO 41 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 1ssuA17 PRO 41 HG2 0.12 0.20 -0.20 -0.04 2.03 2.11 1ssuA17 PRO 41 HG3 0.18 -0.16 -0.26 -0.04 2.03 1.74 1ssuA17 PRO 41 HD2 -0.28 0.06 -0.06 -0.04 3.68 3.36 1ssuA17 PRO 41 HD3 -0.20 0.07 -0.29 -0.04 3.65 3.19 1ssuA17 GLN 42 H -0.00 0.06 0.12 -0.55 8.47 8.11 1ssuA17 GLN 42 HA -0.01 0.05 0.51 -0.75 4.36 4.16 1ssuA17 GLN 42 HB2 -0.01 0.04 0.15 -0.04 2.15 2.29 1ssuA17 GLN 42 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.09 1ssuA17 GLN 42 HG2 -0.00 -0.12 -0.11 -0.04 2.40 2.13 1ssuA17 GLN 42 HG3 -0.00 0.01 0.07 -0.04 2.39 2.43 1ssuA17 GLN 42 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1ssuA17 GLN 42 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.67 1ssuA17 VAL 43 H 0.00 0.12 0.10 -0.55 8.24 7.92 1ssuA17 VAL 43 HA 0.04 0.20 0.74 -0.75 4.13 4.36 1ssuA17 VAL 43 HB 0.03 0.12 -0.25 -0.04 2.12 1.98 1ssuA17 VAL 43 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1ssuA17 VAL 43 HG23 0.06 -0.01 0.05 -0.04 0.95 1.00 1ssuA17 THR 44 H 0.01 0.06 -0.07 -0.55 8.28 7.73 1ssuA17 THR 44 HA 0.00 0.04 0.52 -0.75 4.39 4.20 1ssuA17 THR 44 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1ssuA17 THR 44 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.21 1ssuA17 ARG 45 H 0.01 0.05 0.14 -0.55 8.46 8.10 1ssuA17 ARG 45 HA 0.01 0.09 0.39 -0.75 4.34 4.07 1ssuA17 ARG 45 HB2 0.00 -0.04 0.12 -0.04 1.90 1.94 1ssuA17 ARG 45 HB3 0.00 0.07 0.15 -0.04 1.80 1.98 1ssuA17 ARG 45 HG2 0.01 -0.01 0.07 -0.04 1.67 1.69 1ssuA17 ARG 45 HG3 0.01 -0.09 -0.16 -0.04 1.67 1.38 1ssuA17 ARG 45 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 1ssuA17 ARG 45 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 1ssuA17 GLY 46 H 0.01 0.13 0.17 -0.55 8.43 8.19 1ssuA17 GLY 46 HA2 0.02 0.21 0.47 -0.51 4.01 4.21 1ssuA17 GLY 46 HA3 0.00 0.03 0.36 -0.51 4.01 3.89 1ssuA17 ASP 47 H 0.01 0.01 -0.34 -0.55 8.40 7.53 1ssuA17 ASP 47 HA -0.00 0.12 0.45 -0.75 4.63 4.45 1ssuA17 ASP 47 HB2 0.00 -0.04 0.06 -0.04 2.71 2.70 1ssuA17 ASP 47 HB3 0.01 -0.00 -0.01 -0.04 2.70 2.66 1ssuA17 VAL 48 H 0.04 0.25 -0.68 -0.55 8.24 7.30 1ssuA17 VAL 48 HA 0.06 0.10 0.64 -0.75 4.13 4.17 1ssuA17 VAL 48 HB 0.03 -0.15 0.06 -0.04 2.12 2.03 1ssuA17 VAL 48 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1ssuA17 VAL 48 HG23 0.02 0.01 -0.12 -0.04 0.95 0.81 1ssuA17 PHE 49 H 0.13 0.10 0.09 -0.55 8.34 8.11 1ssuA17 PHE 49 HA -0.03 0.20 0.63 -0.75 4.62 4.66 1ssuA17 PHE 49 HB2 -0.04 0.06 -0.26 -0.04 3.15 2.87 1ssuA17 PHE 49 HB3 -0.02 -0.01 -0.01 -0.04 3.06 2.98 1ssuA17 PHE 49 HD2 -0.05 0.06 0.04 -0.04 7.28 7.29 1ssuA17 PHE 49 HE2 -0.06 -0.02 0.01 -0.04 7.38 7.27 1ssuA17 PHE 49 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.23 1ssuA17 THR 50 H 0.01 0.03 0.04 -0.55 8.28 7.81 1ssuA17 THR 50 HA -0.03 0.05 0.49 -0.75 4.39 4.15 1ssuA17 THR 50 HB -0.02 0.00 0.11 -0.04 4.32 4.37 1ssuA17 THR 50 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.12 1ssuA17 MET 51 H -0.09 0.25 0.15 -0.55 8.47 8.24 1ssuA17 MET 51 HA -0.09 0.15 0.49 -0.75 4.52 4.31 1ssuA17 MET 51 HB2 -0.22 0.04 0.03 -0.04 2.15 1.97 1ssuA17 MET 51 HB3 -0.13 -0.02 0.05 -0.04 2.03 1.89 1ssuA17 MET 51 HG2 -0.20 0.02 -0.11 -0.04 2.63 2.29 1ssuA17 MET 51 HG3 -0.44 0.09 -0.70 -0.04 2.56 1.47 1ssuA17 MET 51 HE3 -0.07 -0.03 0.01 -0.04 2.10 1.96