============================================================================= 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 -1.215 7.124 3.852 -99.200 -91.000 TYR 27 0.840 -8.109 6.127 7.470 -99.200 -91.000 TYR 28 0.840 -5.917 7.611 3.851 -99.200 -91.000 TYR 35 0.840 -3.958 -4.075 1.060 -99.200 -91.000 PHE 49 1.000 1.045 -21.291 -4.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssuA15 ASP 1 HA 0.00 -0.05 0.18 -0.75 4.63 4.00 1ssuA15 ASP 1 HB2 0.00 -0.02 0.07 -0.04 2.71 2.72 1ssuA15 ASP 1 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 1ssuA15 GLN 2 H 0.00 0.21 0.15 -0.55 8.47 8.29 1ssuA15 GLN 2 HA 0.01 0.12 0.67 -0.75 4.36 4.40 1ssuA15 GLN 2 HB2 0.00 0.11 -0.23 -0.04 2.15 2.00 1ssuA15 GLN 2 HB3 0.00 -0.05 -0.07 -0.04 2.02 1.86 1ssuA15 GLN 2 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.28 1ssuA15 GLN 2 HG3 0.01 0.01 -0.17 -0.04 2.39 2.20 1ssuA15 GLN 2 HE21 0.01 0.50 0.22 -0.04 6.97 7.67 1ssuA15 GLN 2 HE22 0.01 -0.03 0.11 -0.04 7.69 7.74 1ssuA15 GLU 3 H 0.01 0.23 0.18 -0.55 8.60 8.47 1ssuA15 GLU 3 HA 0.01 0.16 0.77 -0.75 4.29 4.47 1ssuA15 GLU 3 HB2 0.01 0.05 -0.05 -0.04 2.09 2.05 1ssuA15 GLU 3 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 1ssuA15 GLU 3 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.26 1ssuA15 GLU 3 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 1ssuA15 SER 4 H 0.01 0.31 0.18 -0.55 8.46 8.42 1ssuA15 SER 4 HA 0.02 0.09 0.60 -0.75 4.49 4.45 1ssuA15 SER 4 HB2 0.02 -0.07 0.11 -0.04 3.95 3.97 1ssuA15 SER 4 HB3 0.02 0.14 -0.30 -0.04 3.93 3.75 1ssuA15 CYS 5 H 0.03 0.17 0.08 -0.55 8.50 8.23 1ssuA15 CYS 5 HA 0.04 0.10 0.41 -0.75 4.58 4.37 1ssuA15 CYS 5 HB2 0.05 -0.09 0.09 -0.04 2.97 2.98 1ssuA15 CYS 5 HB3 0.02 0.28 0.12 -0.04 2.97 3.35 1ssuA15 LYS 6 H 0.02 0.04 -0.62 -0.55 8.42 7.31 1ssuA15 LYS 6 HA 0.01 0.00 0.30 -0.75 4.32 3.88 1ssuA15 LYS 6 HB2 0.01 -0.02 0.05 -0.04 1.87 1.86 1ssuA15 LYS 6 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 1ssuA15 LYS 6 HG2 0.01 0.05 -0.08 -0.04 1.46 1.39 1ssuA15 LYS 6 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 1ssuA15 LYS 6 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1ssuA15 LYS 6 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1ssuA15 LYS 6 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 1ssuA15 LYS 6 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1ssuA15 GLY 7 H 0.01 0.11 0.37 -0.55 8.43 8.38 1ssuA15 GLY 7 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1ssuA15 GLY 7 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 1ssuA15 ARG 8 H 0.02 0.48 0.24 -0.55 8.46 8.64 1ssuA15 ARG 8 HA 0.03 0.18 0.84 -0.75 4.34 4.64 1ssuA15 ARG 8 HB2 0.03 -0.04 0.06 -0.04 1.90 1.91 1ssuA15 ARG 8 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 1ssuA15 ARG 8 HG2 0.02 0.09 -0.22 -0.04 1.67 1.52 1ssuA15 ARG 8 HG3 0.02 0.04 -0.51 -0.04 1.67 1.18 1ssuA15 ARG 8 HD2 0.02 0.04 -0.09 -0.04 3.22 3.15 1ssuA15 ARG 8 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1ssuA15 CYS 9 H 0.03 0.19 0.26 -0.55 8.50 8.44 1ssuA15 CYS 9 HA 0.07 0.14 0.24 -0.75 4.58 4.28 1ssuA15 CYS 9 HB2 0.01 -0.04 -0.00 -0.04 2.97 2.90 1ssuA15 CYS 9 HB3 0.00 0.20 -0.01 -0.04 2.97 3.12 1ssuA15 THR 10 H 0.05 0.37 -0.17 -0.55 8.28 7.98 1ssuA15 THR 10 HA 0.07 -0.04 0.66 -0.75 4.39 4.32 1ssuA15 THR 10 HB 0.04 -0.01 0.21 -0.04 4.32 4.51 1ssuA15 THR 10 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1ssuA15 GLU 11 H 0.05 0.61 0.34 -0.55 8.60 9.06 1ssuA15 GLU 11 HA 0.03 0.05 0.37 -0.75 4.29 3.99 1ssuA15 GLU 11 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1ssuA15 GLU 11 HB3 0.03 0.04 0.25 -0.04 1.99 2.27 1ssuA15 GLU 11 HG2 0.05 0.18 0.04 -0.04 2.34 2.58 1ssuA15 GLU 11 HG3 0.04 0.15 -0.18 -0.04 2.34 2.31 1ssuA15 GLY 12 H 0.07 -0.07 -0.54 -0.55 8.43 7.35 1ssuA15 GLY 12 HA2 0.10 -0.05 0.25 -0.51 4.01 3.80 1ssuA15 GLY 12 HA3 0.06 0.23 0.65 -0.51 4.01 4.44 1ssuA15 PHE 13 H 0.20 0.18 0.09 -0.55 8.34 8.25 1ssuA15 PHE 13 HA -0.01 0.10 0.66 -0.75 4.62 4.62 1ssuA15 PHE 13 HB2 0.04 -0.10 -0.12 -0.04 3.15 2.93 1ssuA15 PHE 13 HB3 0.04 0.04 0.05 -0.04 3.06 3.15 1ssuA15 PHE 13 HD2 -0.01 0.01 -0.13 -0.04 7.28 7.11 1ssuA15 PHE 13 HE2 -0.35 0.06 -0.08 -0.04 7.38 6.97 1ssuA15 PHE 13 HZ -0.67 0.08 -0.04 -0.04 7.32 6.65 1ssuA15 ASN 14 H -0.59 0.20 -0.09 -0.55 8.53 7.50 1ssuA15 ASN 14 HA -0.83 0.05 0.36 -0.75 4.76 3.59 1ssuA15 ASN 14 HB2 -0.21 0.19 0.07 -0.04 2.88 2.88 1ssuA15 ASN 14 HB3 -0.21 0.02 0.03 -0.04 2.79 2.59 1ssuA15 ASN 14 HD21 -0.10 0.05 -0.02 -0.04 7.03 6.91 1ssuA15 ASN 14 HD22 -0.10 0.03 -0.03 -0.04 7.74 7.59 1ssuA15 VAL 15 H -1.08 0.19 0.04 -0.55 8.24 6.85 1ssuA15 VAL 15 HA -0.33 0.08 0.20 -0.75 4.13 3.32 1ssuA15 VAL 15 HB -0.44 -0.06 0.08 -0.04 2.12 1.66 1ssuA15 VAL 15 HG13 -0.18 0.01 -0.04 -0.04 0.97 0.72 1ssuA15 VAL 15 HG23 -0.23 0.02 0.03 -0.04 0.95 0.73 1ssuA15 ASP 16 H -0.24 -0.04 -0.56 -0.55 8.40 7.02 1ssuA15 ASP 16 HA -0.09 0.12 0.55 -0.75 4.63 4.46 1ssuA15 ASP 16 HB2 -0.12 -0.04 -0.02 -0.04 2.71 2.50 1ssuA15 ASP 16 HB3 -0.07 0.02 0.02 -0.04 2.70 2.63 1ssuA15 LYS 17 H -0.16 0.47 -0.06 -0.55 8.42 8.12 1ssuA15 LYS 17 HA -0.06 0.01 0.46 -0.75 4.32 3.97 1ssuA15 LYS 17 HB2 -0.09 0.12 0.06 -0.04 1.87 1.92 1ssuA15 LYS 17 HB3 -0.05 -0.13 0.09 -0.04 1.79 1.67 1ssuA15 LYS 17 HG2 -0.07 -0.03 0.02 -0.04 1.46 1.35 1ssuA15 LYS 17 HG3 -0.12 0.00 0.07 -0.04 1.46 1.37 1ssuA15 LYS 17 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1ssuA15 LYS 17 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.51 1ssuA15 LYS 17 HE2 -0.06 0.05 -0.24 -0.04 2.99 2.70 1ssuA15 LYS 17 HE3 -0.15 -0.06 0.03 -0.04 2.99 2.76 1ssuA15 LYS 18 H -0.03 0.09 0.15 -0.55 8.42 8.07 1ssuA15 LYS 18 HA -0.02 0.13 0.33 -0.75 4.32 4.01 1ssuA15 LYS 18 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 1ssuA15 LYS 18 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1ssuA15 LYS 18 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1ssuA15 LYS 18 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1ssuA15 LYS 18 HD2 -0.03 0.05 0.01 -0.04 1.69 1.68 1ssuA15 LYS 18 HD3 -0.02 -0.03 0.07 -0.04 1.68 1.65 1ssuA15 LYS 18 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1ssuA15 LYS 18 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1ssuA15 CYS 19 H -0.01 0.13 -0.24 -0.55 8.50 7.82 1ssuA15 CYS 19 HA 0.01 0.32 0.39 -0.75 4.58 4.54 1ssuA15 CYS 19 HB2 0.04 -0.13 -0.03 -0.04 2.97 2.80 1ssuA15 CYS 19 HB3 0.02 0.10 -0.16 -0.04 2.97 2.89 1ssuA15 GLN 20 H 0.03 0.22 -0.05 -0.55 8.47 8.11 1ssuA15 GLN 20 HA 0.05 0.24 0.69 -0.75 4.36 4.60 1ssuA15 GLN 20 HB2 0.05 -0.06 -0.04 -0.04 2.15 2.05 1ssuA15 GLN 20 HB3 0.18 -0.10 0.04 -0.04 2.02 2.09 1ssuA15 GLN 20 HG2 0.01 0.28 -0.27 -0.04 2.40 2.37 1ssuA15 GLN 20 HG3 0.10 -0.05 -0.14 -0.04 2.39 2.25 1ssuA15 GLN 20 HE21 -0.08 0.30 -0.34 -0.04 6.97 6.80 1ssuA15 GLN 20 HE22 -0.18 0.25 -0.11 -0.04 7.69 7.61 1ssuA15 CYS 21 H 0.06 0.30 -0.46 -0.55 8.50 7.85 1ssuA15 CYS 21 HA 0.19 0.01 0.45 -0.75 4.58 4.47 1ssuA15 CYS 21 HB2 0.07 0.11 0.00 -0.04 2.97 3.11 1ssuA15 CYS 21 HB3 0.09 -0.02 0.04 -0.04 2.97 3.05 1ssuA15 ASP 22 H 0.15 0.70 -0.10 -0.55 8.40 8.60 1ssuA15 ASP 22 HA 0.15 0.27 0.47 -0.75 4.63 4.77 1ssuA15 ASP 22 HB2 0.11 0.15 -0.49 -0.04 2.71 2.43 1ssuA15 ASP 22 HB3 0.16 -0.02 -0.43 -0.04 2.70 2.37 1ssuA15 GLU 23 H 0.12 0.20 0.10 -0.55 8.60 8.47 1ssuA15 GLU 23 HA 0.18 0.10 0.24 -0.75 4.29 4.06 1ssuA15 GLU 23 HB2 0.06 -0.00 0.04 -0.04 2.09 2.15 1ssuA15 GLU 23 HB3 0.06 0.06 0.13 -0.04 1.99 2.20 1ssuA15 GLU 23 HG2 0.08 0.03 0.12 -0.04 2.34 2.53 1ssuA15 GLU 23 HG3 0.08 -0.04 0.16 -0.04 2.34 2.50 1ssuA15 LEU 24 H 0.07 0.09 -0.48 -0.55 8.37 7.50 1ssuA15 LEU 24 HA -0.01 0.21 0.75 -0.75 4.35 4.54 1ssuA15 LEU 24 HB2 -0.14 -0.04 -0.06 -0.04 1.64 1.36 1ssuA15 LEU 24 HB3 -0.17 0.04 0.06 -0.04 1.64 1.53 1ssuA15 LEU 24 HG -0.00 -0.09 -0.24 -0.04 1.64 1.27 1ssuA15 LEU 24 HD13 -0.10 0.01 -0.04 -0.04 0.93 0.76 1ssuA15 LEU 24 HD23 -0.09 0.06 -0.06 -0.04 0.89 0.76 1ssuA15 CYS 25 H -0.07 0.44 0.11 -0.55 8.50 8.43 1ssuA15 CYS 25 HA 0.12 0.07 0.25 -0.75 4.58 4.26 1ssuA15 CYS 25 HB2 -0.07 -0.12 0.05 -0.04 2.97 2.80 1ssuA15 CYS 25 HB3 -0.05 0.22 0.24 -0.04 2.97 3.34 1ssuA15 SER 26 H -0.18 0.19 -0.20 -0.55 8.46 7.72 1ssuA15 SER 26 HA -0.08 0.05 0.41 -0.75 4.49 4.11 1ssuA15 SER 26 HB2 0.00 0.08 0.05 -0.04 3.95 4.04 1ssuA15 SER 26 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.86 1ssuA15 TYR 27 H 0.06 0.17 -0.30 -0.55 8.29 7.66 1ssuA15 TYR 27 HA -0.15 0.10 0.47 -0.75 4.56 4.22 1ssuA15 TYR 27 HB2 -0.18 -0.02 0.08 -0.04 3.06 2.91 1ssuA15 TYR 27 HB3 -0.23 0.17 0.13 -0.04 2.98 3.01 1ssuA15 TYR 27 HD2 -0.37 0.02 0.04 -0.04 7.15 6.79 1ssuA15 TYR 27 HE2 -0.31 -0.02 -0.01 -0.04 6.85 6.47 1ssuA15 TYR 28 H 0.01 0.22 -0.33 -0.55 8.29 7.64 1ssuA15 TYR 28 HA -0.27 0.20 0.74 -0.75 4.56 4.48 1ssuA15 TYR 28 HB2 -0.04 -0.06 0.07 -0.04 3.06 2.98 1ssuA15 TYR 28 HB3 -0.04 0.03 0.05 -0.04 2.98 2.97 1ssuA15 TYR 28 HD2 -0.16 0.05 -0.04 -0.04 7.15 6.95 1ssuA15 TYR 28 HE2 -0.37 -0.01 -0.05 -0.04 6.85 6.38 1ssuA15 GLN 29 H 0.00 0.32 0.09 -0.55 8.47 8.34 1ssuA15 GLN 29 HA -0.01 -0.05 0.31 -0.75 4.36 3.86 1ssuA15 GLN 29 HB2 -0.00 0.13 0.07 -0.04 2.15 2.31 1ssuA15 GLN 29 HB3 -0.00 -0.03 0.19 -0.04 2.02 2.13 1ssuA15 GLN 29 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 1ssuA15 GLN 29 HG3 -0.02 0.04 0.04 -0.04 2.39 2.42 1ssuA15 GLN 29 HE21 -0.05 0.49 -0.04 -0.04 6.97 7.33 1ssuA15 GLN 29 HE22 -0.12 0.13 -0.28 -0.04 7.69 7.37 1ssuA15 SER 30 H 0.05 0.06 -0.33 -0.55 8.46 7.70 1ssuA15 SER 30 HA 0.01 0.24 0.62 -0.75 4.49 4.61 1ssuA15 SER 30 HB2 -0.00 0.08 0.09 -0.04 3.95 4.07 1ssuA15 SER 30 HB3 0.02 0.13 -0.08 -0.04 3.93 3.96 1ssuA15 CYS 31 H -0.01 0.09 -0.31 -0.55 8.50 7.72 1ssuA15 CYS 31 HA 0.00 -0.12 0.31 -0.75 4.58 4.02 1ssuA15 CYS 31 HB2 -0.12 -0.03 -0.03 -0.04 2.97 2.76 1ssuA15 CYS 31 HB3 -0.01 0.16 -0.04 -0.04 2.97 3.04 1ssuA15 CYS 32 H 0.08 0.01 0.03 -0.55 8.50 8.08 1ssuA15 CYS 32 HA 0.05 0.21 0.52 -0.75 4.58 4.60 1ssuA15 CYS 32 HB2 0.07 -0.01 0.04 -0.04 2.97 3.03 1ssuA15 CYS 32 HB3 0.08 0.06 0.05 -0.04 2.97 3.12 1ssuA15 THR 33 H 0.04 0.19 0.12 -0.55 8.28 8.08 1ssuA15 THR 33 HA 0.04 0.17 0.21 -0.75 4.39 4.05 1ssuA15 THR 33 HB 0.03 -0.04 0.05 -0.04 4.32 4.33 1ssuA15 THR 33 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 1ssuA15 ASP 34 H 0.07 -0.01 -0.40 -0.55 8.40 7.52 1ssuA15 ASP 34 HA 0.06 0.27 0.73 -0.75 4.63 4.94 1ssuA15 ASP 34 HB2 0.04 -0.03 -0.02 -0.04 2.71 2.66 1ssuA15 ASP 34 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 1ssuA15 TYR 35 H 0.18 0.44 -0.16 -0.55 8.29 8.20 1ssuA15 TYR 35 HA 0.03 -0.07 0.30 -0.75 4.56 4.06 1ssuA15 TYR 35 HB2 0.03 -0.00 0.06 -0.04 3.06 3.11 1ssuA15 TYR 35 HB3 0.03 0.06 0.06 -0.04 2.98 3.09 1ssuA15 TYR 35 HD2 0.03 -0.04 -0.09 -0.04 7.15 7.01 1ssuA15 TYR 35 HE2 0.03 0.05 -0.11 -0.04 6.85 6.79 1ssuA15 THR 36 H 0.18 0.16 -0.18 -0.55 8.28 7.89 1ssuA15 THR 36 HA -0.08 0.08 0.28 -0.75 4.39 3.91 1ssuA15 THR 36 HB 0.04 0.08 0.10 -0.04 4.32 4.50 1ssuA15 THR 36 HG23 0.17 0.00 0.02 -0.04 1.22 1.37 1ssuA15 ALA 37 H -0.00 0.30 -0.36 -0.55 8.40 7.79 1ssuA15 ALA 37 HA -0.02 0.20 0.85 -0.75 4.34 4.62 1ssuA15 ALA 37 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 1ssuA15 GLU 38 H -0.01 0.48 0.16 -0.55 8.60 8.68 1ssuA15 GLU 38 HA -0.00 0.21 0.72 -0.75 4.29 4.46 1ssuA15 GLU 38 HB2 0.02 -0.10 -0.09 -0.04 2.09 1.88 1ssuA15 GLU 38 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 1ssuA15 GLU 38 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.17 1ssuA15 GLU 38 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 1ssuA15 CYS 39 H -0.10 0.38 0.18 -0.55 8.50 8.41 1ssuA15 CYS 39 HA -0.03 0.15 0.83 -0.75 4.58 4.77 1ssuA15 CYS 39 HB2 0.13 0.01 0.02 -0.04 2.97 3.09 1ssuA15 CYS 39 HB3 0.11 -0.01 0.12 -0.04 2.97 3.15 1ssuA15 LYS 40 H -0.28 0.12 -0.00 -0.55 8.42 7.70 1ssuA15 LYS 40 HA -0.88 -0.01 0.26 -0.75 4.32 2.93 1ssuA15 LYS 40 HB2 -0.22 0.07 -0.04 -0.04 1.87 1.65 1ssuA15 LYS 40 HB3 -0.41 -0.06 -0.01 -0.04 1.79 1.28 1ssuA15 LYS 40 HG2 -0.15 -0.07 -0.25 -0.04 1.46 0.94 1ssuA15 LYS 40 HG3 -0.12 -0.07 -0.09 -0.04 1.46 1.13 1ssuA15 LYS 40 HD2 -0.08 0.02 -0.05 -0.04 1.69 1.54 1ssuA15 LYS 40 HD3 -0.09 0.07 0.03 -0.04 1.68 1.66 1ssuA15 LYS 40 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 1ssuA15 LYS 40 HE3 -0.05 -0.14 -0.02 -0.04 2.99 2.73 1ssuA15 PRO 41 HA -0.02 0.10 0.47 -0.51 4.44 4.49 1ssuA15 PRO 41 HB2 0.02 -0.04 -0.05 -0.04 2.28 2.16 1ssuA15 PRO 41 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 1ssuA15 PRO 41 HG2 0.14 -0.05 0.03 -0.04 2.03 2.11 1ssuA15 PRO 41 HG3 0.09 0.27 0.13 -0.04 2.03 2.49 1ssuA15 PRO 41 HD2 -0.13 0.03 0.15 -0.04 3.68 3.70 1ssuA15 PRO 41 HD3 -0.14 0.27 0.18 -0.04 3.65 3.92 1ssuA15 GLN 42 H -0.01 0.17 0.05 -0.55 8.47 8.13 1ssuA15 GLN 42 HA -0.02 0.09 0.29 -0.75 4.36 3.97 1ssuA15 GLN 42 HB2 -0.00 0.02 0.13 -0.04 2.15 2.26 1ssuA15 GLN 42 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1ssuA15 GLN 42 HG2 -0.02 0.04 -0.12 -0.04 2.40 2.27 1ssuA15 GLN 42 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.32 1ssuA15 GLN 42 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 1ssuA15 GLN 42 HE22 0.00 -0.17 -0.07 -0.04 7.69 7.42 1ssuA15 VAL 43 H -0.02 0.60 -0.40 -0.55 8.24 7.87 1ssuA15 VAL 43 HA -0.01 0.19 0.65 -0.75 4.13 4.21 1ssuA15 VAL 43 HB 0.00 0.02 0.16 -0.04 2.12 2.27 1ssuA15 VAL 43 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1ssuA15 VAL 43 HG23 0.02 -0.00 -0.12 -0.04 0.95 0.80 1ssuA15 THR 44 H -0.02 0.11 -0.05 -0.55 8.28 7.77 1ssuA15 THR 44 HA -0.02 0.14 0.55 -0.75 4.39 4.31 1ssuA15 THR 44 HB -0.04 0.03 0.08 -0.04 4.32 4.34 1ssuA15 THR 44 HG23 -0.01 0.00 0.09 -0.04 1.22 1.26 1ssuA15 ARG 45 H -0.02 0.24 -0.05 -0.55 8.46 8.08 1ssuA15 ARG 45 HA -0.04 0.12 0.76 -0.75 4.34 4.42 1ssuA15 ARG 45 HB2 -0.04 0.06 -0.23 -0.04 1.90 1.65 1ssuA15 ARG 45 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.68 1ssuA15 ARG 45 HG2 -0.04 -0.14 0.01 -0.04 1.67 1.46 1ssuA15 ARG 45 HG3 -0.03 0.00 -0.11 -0.04 1.67 1.49 1ssuA15 ARG 45 HD2 -0.02 0.00 -0.14 -0.04 3.22 3.02 1ssuA15 ARG 45 HD3 -0.03 0.05 -0.45 -0.04 3.22 2.75 1ssuA15 GLY 46 H -0.05 -0.00 0.11 -0.55 8.43 7.94 1ssuA15 GLY 46 HA2 -0.04 0.10 0.38 -0.51 4.01 3.94 1ssuA15 GLY 46 HA3 -0.04 0.10 0.34 -0.51 4.01 3.91 1ssuA15 ASP 47 H -0.07 0.05 0.05 -0.55 8.40 7.89 1ssuA15 ASP 47 HA -0.12 0.21 0.73 -0.75 4.63 4.69 1ssuA15 ASP 47 HB2 -0.07 0.05 -0.14 -0.04 2.71 2.51 1ssuA15 ASP 47 HB3 -0.08 -0.01 0.11 -0.04 2.70 2.68 1ssuA15 VAL 48 H -0.14 0.27 0.01 -0.55 8.24 7.83 1ssuA15 VAL 48 HA -0.32 0.17 0.78 -0.75 4.13 4.01 1ssuA15 VAL 48 HB -0.07 -0.03 0.03 -0.04 2.12 2.02 1ssuA15 VAL 48 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.96 1ssuA15 VAL 48 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.74 1ssuA15 PHE 49 H -0.14 0.17 0.13 -0.55 8.34 7.94 1ssuA15 PHE 49 HA -0.01 0.12 0.33 -0.75 4.62 4.31 1ssuA15 PHE 49 HB2 -0.01 -0.02 0.05 -0.04 3.15 3.13 1ssuA15 PHE 49 HB3 -0.00 0.03 0.10 -0.04 3.06 3.14 1ssuA15 PHE 49 HD2 -0.00 0.01 0.03 -0.04 7.28 7.28 1ssuA15 PHE 49 HE2 -0.00 0.01 -0.00 -0.04 7.38 7.35 1ssuA15 PHE 49 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1ssuA15 THR 50 H 0.05 -0.05 -0.42 -0.55 8.28 7.31 1ssuA15 THR 50 HA 0.06 0.06 0.34 -0.75 4.39 4.10 1ssuA15 THR 50 HB 0.03 -0.01 0.01 -0.04 4.32 4.32 1ssuA15 THR 50 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.98 1ssuA15 MET 51 H 0.02 0.15 0.03 -0.55 8.47 8.13 1ssuA15 MET 51 HA 0.01 0.20 0.45 -0.75 4.52 4.43 1ssuA15 MET 51 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 1ssuA15 MET 51 HB3 0.01 0.00 0.04 -0.04 2.03 2.05 1ssuA15 MET 51 HG2 0.04 0.12 -0.47 -0.04 2.63 2.28 1ssuA15 MET 51 HG3 0.03 -0.03 -0.07 -0.04 2.56 2.44 1ssuA15 MET 51 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06