============================================================================= 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 1.895 2.209 4.908 -99.200 -91.000 TYR 27 0.840 1.367 -12.119 1.940 -99.200 -91.000 TYR 28 0.840 -4.877 -10.560 4.662 -99.200 -91.000 TYR 35 0.840 -11.968 -2.900 -3.783 -99.200 -91.000 PHE 49 1.000 -3.831 -2.725 -10.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA9 ASP 1 HA 0.11 -0.08 0.27 -0.75 4.63 4.17 1s4gA9 ASP 1 HB2 0.05 0.02 -0.75 -0.04 2.71 1.99 1s4gA9 ASP 1 HB3 0.11 -0.21 -0.08 -0.04 2.70 2.47 1s4gA9 GLN 2 H 0.13 0.06 0.10 -0.55 8.47 8.22 1s4gA9 GLN 2 HA -0.04 0.12 0.62 -0.75 4.36 4.30 1s4gA9 GLN 2 HB2 -0.33 0.02 0.15 -0.04 2.15 1.95 1s4gA9 GLN 2 HB3 -0.11 -0.08 0.14 -0.04 2.02 1.93 1s4gA9 GLN 2 HG2 -0.14 0.02 -0.14 -0.04 2.40 2.10 1s4gA9 GLN 2 HG3 -0.21 0.02 0.06 -0.04 2.39 2.22 1s4gA9 GLN 2 HE21 -0.82 -0.01 0.02 -0.04 6.97 6.12 1s4gA9 GLN 2 HE22 -1.06 0.01 -0.00 -0.04 7.69 6.60 1s4gA9 GLU 3 H 0.09 0.02 -0.15 -0.55 8.60 8.01 1s4gA9 GLU 3 HA 0.02 0.17 0.53 -0.75 4.29 4.25 1s4gA9 GLU 3 HB2 0.07 -0.07 0.13 -0.04 2.09 2.18 1s4gA9 GLU 3 HB3 0.03 0.05 0.10 -0.04 1.99 2.13 1s4gA9 GLU 3 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 1s4gA9 GLU 3 HG3 0.10 -0.09 -0.05 -0.04 2.34 2.26 1s4gA9 SER 4 H 0.01 0.49 -0.34 -0.55 8.46 8.07 1s4gA9 SER 4 HA 0.02 0.08 0.29 -0.75 4.49 4.12 1s4gA9 SER 4 HB2 0.01 0.03 -0.13 -0.04 3.95 3.82 1s4gA9 SER 4 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 1s4gA9 CYS 5 H 0.01 0.18 0.10 -0.55 8.50 8.25 1s4gA9 CYS 5 HA 0.01 0.16 0.47 -0.75 4.58 4.47 1s4gA9 CYS 5 HB2 0.01 0.00 0.03 -0.04 2.97 2.97 1s4gA9 CYS 5 HB3 0.00 0.02 0.00 -0.04 2.97 2.96 1s4gA9 LYS 6 H 0.01 0.24 -0.11 -0.55 8.42 8.00 1s4gA9 LYS 6 HA -0.01 0.11 0.55 -0.75 4.32 4.22 1s4gA9 LYS 6 HB2 -0.01 0.00 0.04 -0.04 1.87 1.86 1s4gA9 LYS 6 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 1s4gA9 LYS 6 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 1s4gA9 LYS 6 HG3 -0.00 -0.00 -0.16 -0.04 1.46 1.26 1s4gA9 LYS 6 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1s4gA9 LYS 6 HD3 0.03 0.04 0.01 -0.04 1.68 1.71 1s4gA9 LYS 6 HE2 0.04 0.05 -0.01 -0.04 2.99 3.02 1s4gA9 LYS 6 HE3 0.14 -0.14 -0.00 -0.04 2.99 2.94 1s4gA9 GLY 7 H -0.02 -0.01 -0.24 -0.55 8.43 7.62 1s4gA9 GLY 7 HA2 -0.06 0.16 0.78 -0.51 4.01 4.38 1s4gA9 GLY 7 HA3 -0.06 -0.01 0.23 -0.51 4.01 3.66 1s4gA9 ARG 8 H -0.05 0.33 0.28 -0.55 8.46 8.46 1s4gA9 ARG 8 HA -0.17 0.13 0.87 -0.75 4.34 4.41 1s4gA9 ARG 8 HB2 -0.21 -0.13 0.06 -0.04 1.90 1.58 1s4gA9 ARG 8 HB3 -0.81 -0.04 0.11 -0.04 1.80 1.02 1s4gA9 ARG 8 HG2 -0.36 0.28 -0.10 -0.04 1.67 1.45 1s4gA9 ARG 8 HG3 -0.23 -0.17 -0.09 -0.04 1.67 1.14 1s4gA9 ARG 8 HD2 -0.64 -0.19 -0.09 -0.04 3.22 2.25 1s4gA9 ARG 8 HD3 -1.21 0.20 -0.07 -0.04 3.22 2.10 1s4gA9 CYS 9 H 0.03 0.01 0.20 -0.55 8.50 8.19 1s4gA9 CYS 9 HA 0.10 0.27 0.74 -0.75 4.58 4.94 1s4gA9 CYS 9 HB2 0.05 -0.04 0.17 -0.04 2.97 3.11 1s4gA9 CYS 9 HB3 0.04 0.25 -0.03 -0.04 2.97 3.18 1s4gA9 THR 10 H 0.08 0.26 0.14 -0.55 8.28 8.20 1s4gA9 THR 10 HA 0.09 0.09 0.39 -0.75 4.39 4.20 1s4gA9 THR 10 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 1s4gA9 THR 10 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 1s4gA9 GLU 11 H 0.05 0.11 -0.13 -0.55 8.60 8.08 1s4gA9 GLU 11 HA 0.04 0.15 0.46 -0.75 4.29 4.19 1s4gA9 GLU 11 HB2 0.02 0.04 0.14 -0.04 2.09 2.26 1s4gA9 GLU 11 HB3 0.03 0.01 0.05 -0.04 1.99 2.03 1s4gA9 GLU 11 HG2 0.03 0.01 0.01 -0.04 2.34 2.35 1s4gA9 GLU 11 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1s4gA9 GLY 12 H 0.09 0.53 -0.45 -0.55 8.43 8.06 1s4gA9 GLY 12 HA2 0.06 0.02 0.30 -0.51 4.01 3.88 1s4gA9 GLY 12 HA3 0.04 0.10 0.50 -0.51 4.01 4.14 1s4gA9 PHE 13 H 0.10 0.07 0.02 -0.55 8.34 7.97 1s4gA9 PHE 13 HA 0.02 -0.10 0.48 -0.75 4.62 4.26 1s4gA9 PHE 13 HB2 0.01 0.11 -0.03 -0.04 3.15 3.20 1s4gA9 PHE 13 HB3 0.01 0.03 0.20 -0.04 3.06 3.25 1s4gA9 PHE 13 HD2 0.02 -0.05 -0.20 -0.04 7.28 7.01 1s4gA9 PHE 13 HE2 0.02 -0.02 -0.12 -0.04 7.38 7.22 1s4gA9 PHE 13 HZ 0.02 -0.04 -0.09 -0.04 7.32 7.17 1s4gA9 ASN 14 H 0.15 0.54 0.18 -0.55 8.53 8.85 1s4gA9 ASN 14 HA 0.04 -0.05 0.43 -0.75 4.76 4.43 1s4gA9 ASN 14 HB2 -0.03 0.01 -0.09 -0.04 2.88 2.72 1s4gA9 ASN 14 HB3 -0.13 0.28 0.22 -0.04 2.79 3.12 1s4gA9 ASN 14 HD21 -0.00 0.06 0.04 -0.04 7.03 7.08 1s4gA9 ASN 14 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 1s4gA9 VAL 15 H 0.16 0.12 0.12 -0.55 8.24 8.09 1s4gA9 VAL 15 HA 0.17 0.27 0.54 -0.75 4.13 4.35 1s4gA9 VAL 15 HB 0.31 -0.03 0.07 -0.04 2.12 2.43 1s4gA9 VAL 15 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.95 1s4gA9 VAL 15 HG23 0.15 0.01 0.06 -0.04 0.95 1.13 1s4gA9 ASP 16 H 0.02 -0.05 -0.33 -0.55 8.40 7.50 1s4gA9 ASP 16 HA 0.02 0.07 0.40 -0.75 4.63 4.37 1s4gA9 ASP 16 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 1s4gA9 ASP 16 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.69 1s4gA9 LYS 17 H -0.04 0.14 -0.24 -0.55 8.42 7.72 1s4gA9 LYS 17 HA -0.02 -0.05 0.56 -0.75 4.32 4.06 1s4gA9 LYS 17 HB2 -0.11 0.24 0.09 -0.04 1.87 2.04 1s4gA9 LYS 17 HB3 -0.06 -0.12 -0.12 -0.04 1.79 1.45 1s4gA9 LYS 17 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.34 1s4gA9 LYS 17 HG3 -0.06 0.01 0.05 -0.04 1.46 1.41 1s4gA9 LYS 17 HD2 -0.07 0.05 0.05 -0.04 1.69 1.67 1s4gA9 LYS 17 HD3 -0.10 0.07 0.03 -0.04 1.68 1.63 1s4gA9 LYS 17 HE2 -0.06 -0.15 -0.05 -0.04 2.99 2.69 1s4gA9 LYS 17 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.89 1s4gA9 LYS 18 H 0.01 0.05 0.16 -0.55 8.42 8.08 1s4gA9 LYS 18 HA 0.03 0.23 0.76 -0.75 4.32 4.59 1s4gA9 LYS 18 HB2 0.02 -0.19 0.20 -0.04 1.87 1.86 1s4gA9 LYS 18 HB3 0.02 -0.05 0.13 -0.04 1.79 1.85 1s4gA9 LYS 18 HG2 0.02 0.18 0.10 -0.04 1.46 1.71 1s4gA9 LYS 18 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 1s4gA9 LYS 18 HD2 0.02 -0.08 0.04 -0.04 1.69 1.64 1s4gA9 LYS 18 HD3 0.04 0.19 -0.02 -0.04 1.68 1.84 1s4gA9 LYS 18 HE2 0.02 -0.07 0.02 -0.04 2.99 2.91 1s4gA9 LYS 18 HE3 0.03 -0.06 -0.00 -0.04 2.99 2.91 1s4gA9 CYS 19 H 0.03 0.05 0.03 -0.55 8.50 8.06 1s4gA9 CYS 19 HA 0.02 0.03 0.27 -0.75 4.58 4.16 1s4gA9 CYS 19 HB2 0.06 0.33 0.33 -0.04 2.97 3.65 1s4gA9 CYS 19 HB3 0.07 -0.24 -0.21 -0.04 2.97 2.54 1s4gA9 GLN 20 H -0.02 0.05 -0.03 -0.55 8.47 7.92 1s4gA9 GLN 20 HA -0.05 0.19 0.78 -0.75 4.36 4.53 1s4gA9 GLN 20 HB2 -0.05 0.02 -0.01 -0.04 2.15 2.07 1s4gA9 GLN 20 HB3 -0.09 -0.05 0.10 -0.04 2.02 1.93 1s4gA9 GLN 20 HG2 -0.19 -0.03 -0.18 -0.04 2.40 1.96 1s4gA9 GLN 20 HG3 -0.11 0.04 0.03 -0.04 2.39 2.32 1s4gA9 GLN 20 HE21 -0.08 0.01 -0.01 -0.04 6.97 6.85 1s4gA9 GLN 20 HE22 -0.06 0.02 0.00 -0.04 7.69 7.62 1s4gA9 CYS 21 H -0.11 0.06 -0.12 -0.55 8.50 7.78 1s4gA9 CYS 21 HA -0.12 0.11 0.18 -0.75 4.58 3.99 1s4gA9 CYS 21 HB2 -0.47 0.24 0.20 -0.04 2.97 2.90 1s4gA9 CYS 21 HB3 -0.23 -0.08 -0.05 -0.04 2.97 2.58 1s4gA9 ASP 22 H -0.12 0.23 0.07 -0.55 8.40 8.03 1s4gA9 ASP 22 HA -0.11 0.01 0.60 -0.75 4.63 4.38 1s4gA9 ASP 22 HB2 -0.10 0.04 0.06 -0.04 2.71 2.67 1s4gA9 ASP 22 HB3 -0.09 0.06 0.15 -0.04 2.70 2.79 1s4gA9 GLU 23 H -0.06 -0.02 0.11 -0.55 8.60 8.08 1s4gA9 GLU 23 HA -0.08 0.26 0.80 -0.75 4.29 4.52 1s4gA9 GLU 23 HB2 0.01 -0.25 0.14 -0.04 2.09 1.94 1s4gA9 GLU 23 HB3 -0.06 0.16 -0.01 -0.04 1.99 2.05 1s4gA9 GLU 23 HG2 -0.02 0.02 -0.36 -0.04 2.34 1.94 1s4gA9 GLU 23 HG3 0.00 0.38 -0.01 -0.04 2.34 2.67 1s4gA9 LEU 24 H 0.00 -0.09 0.11 -0.55 8.37 7.84 1s4gA9 LEU 24 HA 0.10 0.11 0.66 -0.75 4.35 4.47 1s4gA9 LEU 24 HB2 0.07 0.39 -0.02 -0.04 1.64 2.04 1s4gA9 LEU 24 HB3 0.10 -0.10 -0.14 -0.04 1.64 1.46 1s4gA9 LEU 24 HG 0.19 -0.08 -0.22 -0.04 1.64 1.48 1s4gA9 LEU 24 HD13 0.14 0.05 0.07 -0.04 0.93 1.16 1s4gA9 LEU 24 HD23 0.23 0.01 -0.09 -0.04 0.89 1.00 1s4gA9 CYS 25 H 0.10 0.22 0.16 -0.55 8.50 8.44 1s4gA9 CYS 25 HA 0.31 0.19 0.68 -0.75 4.58 5.01 1s4gA9 CYS 25 HB2 0.13 0.03 0.28 -0.04 2.97 3.37 1s4gA9 CYS 25 HB3 0.26 -0.07 0.27 -0.04 2.97 3.38 1s4gA9 SER 26 H -0.17 0.54 -0.60 -0.55 8.46 7.69 1s4gA9 SER 26 HA -0.26 0.18 0.56 -0.75 4.49 4.21 1s4gA9 SER 26 HB2 -0.78 0.08 0.08 -0.04 3.95 3.28 1s4gA9 SER 26 HB3 -0.38 0.11 0.14 -0.04 3.93 3.75 1s4gA9 TYR 27 H -0.23 -0.14 -0.73 -0.55 8.29 6.64 1s4gA9 TYR 27 HA -0.13 0.22 0.68 -0.75 4.56 4.58 1s4gA9 TYR 27 HB2 -0.66 -0.07 0.04 -0.04 3.06 2.33 1s4gA9 TYR 27 HB3 -0.30 0.09 0.02 -0.04 2.98 2.75 1s4gA9 TYR 27 HD2 -0.13 0.03 0.04 -0.04 7.15 7.05 1s4gA9 TYR 27 HE2 -0.04 0.02 0.05 -0.04 6.85 6.83 1s4gA9 TYR 28 H -0.29 -0.05 0.05 -0.55 8.29 7.46 1s4gA9 TYR 28 HA 0.06 0.19 0.56 -0.75 4.56 4.62 1s4gA9 TYR 28 HB2 0.07 -0.11 0.08 -0.04 3.06 3.06 1s4gA9 TYR 28 HB3 0.05 0.11 0.07 -0.04 2.98 3.18 1s4gA9 TYR 28 HD2 0.08 -0.01 0.04 -0.04 7.15 7.22 1s4gA9 TYR 28 HE2 0.07 0.03 -0.01 -0.04 6.85 6.90 1s4gA9 GLN 29 H 0.03 -0.11 -0.16 -0.55 8.47 7.69 1s4gA9 GLN 29 HA 0.02 -0.02 0.31 -0.75 4.36 3.92 1s4gA9 GLN 29 HB2 0.02 -0.05 -0.07 -0.04 2.15 2.01 1s4gA9 GLN 29 HB3 -0.04 -0.06 -0.20 -0.04 2.02 1.69 1s4gA9 GLN 29 HG2 0.03 0.06 -0.71 -0.04 2.40 1.74 1s4gA9 GLN 29 HG3 0.05 0.13 -0.10 -0.04 2.39 2.43 1s4gA9 GLN 29 HE21 0.03 0.01 -0.07 -0.04 6.97 6.90 1s4gA9 GLN 29 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1s4gA9 SER 30 H 0.14 -0.08 -0.09 -0.55 8.46 7.88 1s4gA9 SER 30 HA 0.16 0.23 0.43 -0.75 4.49 4.55 1s4gA9 SER 30 HB2 0.19 0.05 -0.11 -0.04 3.95 4.05 1s4gA9 SER 30 HB3 0.14 0.00 -0.05 -0.04 3.93 3.99 1s4gA9 CYS 31 H 0.12 -0.14 -0.01 -0.55 8.50 7.92 1s4gA9 CYS 31 HA 0.12 0.25 0.51 -0.75 4.58 4.71 1s4gA9 CYS 31 HB2 0.08 0.21 -0.18 -0.04 2.97 3.04 1s4gA9 CYS 31 HB3 0.07 -0.20 0.08 -0.04 2.97 2.88 1s4gA9 CYS 32 H 0.09 -0.12 -0.24 -0.55 8.50 7.67 1s4gA9 CYS 32 HA 0.22 0.10 0.43 -0.75 4.58 4.58 1s4gA9 CYS 32 HB2 -0.02 0.01 0.06 -0.04 2.97 2.98 1s4gA9 CYS 32 HB3 0.03 0.07 -0.07 -0.04 2.97 2.95 1s4gA9 THR 33 H 0.17 0.01 0.10 -0.55 8.28 8.00 1s4gA9 THR 33 HA 0.12 -0.07 0.29 -0.75 4.39 3.98 1s4gA9 THR 33 HB 0.10 0.25 0.20 -0.04 4.32 4.83 1s4gA9 THR 33 HG23 0.05 -0.03 0.06 -0.04 1.22 1.26 1s4gA9 ASP 34 H 0.40 -0.10 -0.14 -0.55 8.40 8.02 1s4gA9 ASP 34 HA -0.38 0.02 0.22 -0.75 4.63 3.73 1s4gA9 ASP 34 HB2 0.03 0.07 -0.14 -0.04 2.71 2.63 1s4gA9 ASP 34 HB3 -0.11 -0.01 0.15 -0.04 2.70 2.70 1s4gA9 TYR 35 H 0.05 0.36 -0.08 -0.55 8.29 8.07 1s4gA9 TYR 35 HA -0.05 -0.00 0.68 -0.75 4.56 4.44 1s4gA9 TYR 35 HB2 0.00 0.07 -0.13 -0.04 3.06 2.96 1s4gA9 TYR 35 HB3 0.03 0.31 -0.10 -0.04 2.98 3.18 1s4gA9 TYR 35 HD2 0.01 0.10 -0.09 -0.04 7.15 7.13 1s4gA9 TYR 35 HE2 0.01 -0.08 -0.07 -0.04 6.85 6.66 1s4gA9 THR 36 H -1.06 0.11 0.09 -0.55 8.28 6.87 1s4gA9 THR 36 HA -0.30 0.15 0.52 -0.75 4.39 4.01 1s4gA9 THR 36 HB -0.26 -0.06 -0.08 -0.04 4.32 3.87 1s4gA9 THR 36 HG23 -0.20 0.04 -0.02 -0.04 1.22 1.01 1s4gA9 ALA 37 H -0.13 0.62 0.23 -0.55 8.40 8.57 1s4gA9 ALA 37 HA -0.03 -0.06 0.38 -0.75 4.34 3.88 1s4gA9 ALA 37 HB3 0.16 0.02 -0.35 -0.04 1.41 1.20 1s4gA9 GLU 38 H 0.04 0.48 0.09 -0.55 8.60 8.67 1s4gA9 GLU 38 HA 0.05 0.38 0.75 -0.75 4.29 4.72 1s4gA9 GLU 38 HB2 0.07 0.09 0.17 -0.04 2.09 2.37 1s4gA9 GLU 38 HB3 0.09 -0.14 0.16 -0.04 1.99 2.06 1s4gA9 GLU 38 HG2 0.17 -0.13 -0.13 -0.04 2.34 2.20 1s4gA9 GLU 38 HG3 0.11 0.27 0.16 -0.04 2.34 2.84 1s4gA9 CYS 39 H 0.09 0.24 -0.22 -0.55 8.50 8.06 1s4gA9 CYS 39 HA 0.11 -0.08 0.29 -0.75 4.58 4.15 1s4gA9 CYS 39 HB2 0.10 0.03 0.31 -0.04 2.97 3.37 1s4gA9 CYS 39 HB3 0.15 0.05 -0.19 -0.04 2.97 2.94 1s4gA9 LYS 40 H 0.11 0.16 0.04 -0.55 8.42 8.18 1s4gA9 LYS 40 HA 0.04 0.14 0.40 -0.75 4.32 4.15 1s4gA9 LYS 40 HB2 0.05 0.00 0.10 -0.04 1.87 1.98 1s4gA9 LYS 40 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 1s4gA9 LYS 40 HG2 0.03 0.06 0.01 -0.04 1.46 1.52 1s4gA9 LYS 40 HG3 0.08 -0.01 0.00 -0.04 1.46 1.49 1s4gA9 LYS 40 HD2 0.19 0.03 -0.04 -0.04 1.69 1.82 1s4gA9 LYS 40 HD3 0.17 -0.07 0.01 -0.04 1.68 1.75 1s4gA9 LYS 40 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1s4gA9 LYS 40 HE3 -0.09 0.06 -0.05 -0.04 2.99 2.87 1s4gA9 PRO 41 HA 0.06 0.16 0.25 -0.51 4.44 4.39 1s4gA9 PRO 41 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1s4gA9 PRO 41 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1s4gA9 PRO 41 HG2 -0.01 0.02 0.02 -0.04 2.03 2.03 1s4gA9 PRO 41 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 1s4gA9 PRO 41 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1s4gA9 PRO 41 HD3 -0.02 0.20 0.23 -0.04 3.65 4.01 1s4gA9 GLN 42 H 0.01 0.04 -0.37 -0.55 8.47 7.60 1s4gA9 GLN 42 HA 0.01 0.11 0.44 -0.75 4.36 4.16 1s4gA9 GLN 42 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 1s4gA9 GLN 42 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1s4gA9 GLN 42 HG2 0.01 -0.13 -0.12 -0.04 2.40 2.12 1s4gA9 GLN 42 HG3 -0.00 0.06 -0.26 -0.04 2.39 2.15 1s4gA9 GLN 42 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.92 1s4gA9 GLN 42 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1s4gA9 VAL 43 H 0.03 0.31 -0.51 -0.55 8.24 7.52 1s4gA9 VAL 43 HA 0.02 0.18 0.67 -0.75 4.13 4.23 1s4gA9 VAL 43 HB 0.03 0.01 0.07 -0.04 2.12 2.18 1s4gA9 VAL 43 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1s4gA9 VAL 43 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 1s4gA9 THR 44 H 0.02 0.26 -0.14 -0.55 8.28 7.88 1s4gA9 THR 44 HA 0.03 0.06 0.64 -0.75 4.39 4.36 1s4gA9 THR 44 HB 0.06 0.10 0.22 -0.04 4.32 4.65 1s4gA9 THR 44 HG23 0.14 0.04 0.04 -0.04 1.22 1.40 1s4gA9 ARG 45 H -0.02 0.33 -0.41 -0.55 8.46 7.81 1s4gA9 ARG 45 HA -0.08 0.16 0.42 -0.75 4.34 4.08 1s4gA9 ARG 45 HB2 -0.02 -0.02 -0.04 -0.04 1.90 1.78 1s4gA9 ARG 45 HB3 -0.02 0.11 -0.20 -0.04 1.80 1.64 1s4gA9 ARG 45 HG2 0.00 -0.05 -0.30 -0.04 1.67 1.28 1s4gA9 ARG 45 HG3 0.01 0.04 -0.08 -0.04 1.67 1.59 1s4gA9 ARG 45 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 1s4gA9 ARG 45 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1s4gA9 GLY 46 H -0.14 0.13 -0.39 -0.55 8.43 7.48 1s4gA9 GLY 46 HA2 0.00 0.20 0.32 -0.51 4.01 4.03 1s4gA9 GLY 46 HA3 -0.04 0.23 0.24 -0.51 4.01 3.93 1s4gA9 ASP 47 H -0.00 0.38 -0.37 -0.55 8.40 7.86 1s4gA9 ASP 47 HA -0.03 0.05 0.00 -0.75 4.63 3.90 1s4gA9 ASP 47 HB2 0.01 -0.09 0.07 -0.04 2.71 2.65 1s4gA9 ASP 47 HB3 -0.01 0.02 -0.04 -0.04 2.70 2.64 1s4gA9 VAL 48 H 0.02 -0.02 -0.12 -0.55 8.24 7.57 1s4gA9 VAL 48 HA 0.02 0.07 0.41 -0.75 4.13 3.88 1s4gA9 VAL 48 HB 0.05 -0.02 0.23 -0.04 2.12 2.34 1s4gA9 VAL 48 HG13 0.06 0.01 -0.01 -0.04 0.97 0.98 1s4gA9 VAL 48 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 1s4gA9 PHE 49 H 0.16 0.38 -0.01 -0.55 8.34 8.31 1s4gA9 PHE 49 HA -0.02 0.10 0.63 -0.75 4.62 4.58 1s4gA9 PHE 49 HB2 -0.02 -0.07 0.10 -0.04 3.15 3.12 1s4gA9 PHE 49 HB3 -0.02 -0.09 -0.24 -0.04 3.06 2.67 1s4gA9 PHE 49 HD2 -0.01 0.10 -0.08 -0.04 7.28 7.25 1s4gA9 PHE 49 HE2 0.01 -0.13 0.02 -0.04 7.38 7.23 1s4gA9 PHE 49 HZ 0.01 -0.08 0.03 -0.04 7.32 7.23 1s4gA9 THR 50 H -0.12 0.46 -0.20 -0.55 8.28 7.87 1s4gA9 THR 50 HA -0.21 0.08 0.43 -0.75 4.39 3.94 1s4gA9 THR 50 HB -0.13 -0.04 0.10 -0.04 4.32 4.21 1s4gA9 THR 50 HG23 -0.12 -0.04 -0.14 -0.04 1.22 0.87 1s4gA9 MET 51 H -0.38 0.30 -0.10 -0.55 8.47 7.74 1s4gA9 MET 51 HA -0.92 0.10 0.12 -0.75 4.52 3.07 1s4gA9 MET 51 HB2 -0.17 -0.01 0.03 -0.04 2.15 1.96 1s4gA9 MET 51 HB3 -0.21 0.22 -0.17 -0.04 2.03 1.83 1s4gA9 MET 51 HG2 -0.15 -0.05 -0.17 -0.04 2.63 2.23 1s4gA9 MET 51 HG3 -0.11 -0.02 -0.01 -0.04 2.56 2.38 1s4gA9 MET 51 HE3 -0.04 -0.01 -0.02 -0.04 2.10 1.98