============================================================================= 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 3.435 5.466 4.055 -99.200 -91.000 TYR 27 0.840 -0.650 -11.455 1.187 -99.200 -91.000 TYR 28 0.840 -2.002 -8.340 4.217 -99.200 -91.000 TYR 35 0.840 -10.819 -2.402 -1.948 -99.200 -91.000 PHE 49 1.000 -12.682 -9.684 -2.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA8 ASP 1 HA -0.92 -0.05 0.19 -0.75 4.63 3.09 1s4gA8 ASP 1 HB2 -0.27 0.28 -0.37 -0.04 2.71 2.31 1s4gA8 ASP 1 HB3 -0.23 -0.14 0.07 -0.04 2.70 2.37 1s4gA8 GLN 2 H -0.19 0.08 0.07 -0.55 8.47 7.88 1s4gA8 GLN 2 HA 0.01 0.05 0.55 -0.75 4.36 4.21 1s4gA8 GLN 2 HB2 -0.04 -0.04 0.13 -0.04 2.15 2.16 1s4gA8 GLN 2 HB3 0.00 0.04 0.05 -0.04 2.02 2.08 1s4gA8 GLN 2 HG2 0.10 0.04 0.07 -0.04 2.40 2.57 1s4gA8 GLN 2 HG3 0.04 -0.05 0.10 -0.04 2.39 2.44 1s4gA8 GLN 2 HE21 0.07 0.00 0.03 -0.04 6.97 7.03 1s4gA8 GLN 2 HE22 0.03 0.01 0.02 -0.04 7.69 7.72 1s4gA8 GLU 3 H -0.12 0.06 -0.15 -0.55 8.60 7.85 1s4gA8 GLU 3 HA -0.06 0.14 0.80 -0.75 4.29 4.42 1s4gA8 GLU 3 HB2 -0.04 -0.01 -0.05 -0.04 2.09 1.95 1s4gA8 GLU 3 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.93 1s4gA8 GLU 3 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1s4gA8 GLU 3 HG3 -0.03 0.00 -0.03 -0.04 2.34 2.24 1s4gA8 SER 4 H -0.07 0.14 0.03 -0.55 8.46 8.01 1s4gA8 SER 4 HA -0.08 0.05 0.30 -0.75 4.49 4.02 1s4gA8 SER 4 HB2 -0.05 0.02 0.11 -0.04 3.95 3.99 1s4gA8 SER 4 HB3 -0.04 0.02 0.02 -0.04 3.93 3.89 1s4gA8 CYS 5 H -0.07 0.21 0.09 -0.55 8.50 8.17 1s4gA8 CYS 5 HA -0.13 0.08 0.62 -0.75 4.58 4.40 1s4gA8 CYS 5 HB2 -0.05 0.03 -0.02 -0.04 2.97 2.90 1s4gA8 CYS 5 HB3 -0.05 -0.07 -0.28 -0.04 2.97 2.53 1s4gA8 LYS 6 H -0.11 0.01 -0.05 -0.55 8.42 7.72 1s4gA8 LYS 6 HA -0.04 0.33 0.78 -0.75 4.32 4.64 1s4gA8 LYS 6 HB2 -0.07 -0.14 0.10 -0.04 1.87 1.73 1s4gA8 LYS 6 HB3 -0.03 0.04 0.04 -0.04 1.79 1.79 1s4gA8 LYS 6 HG2 -0.04 0.12 -0.05 -0.04 1.46 1.45 1s4gA8 LYS 6 HG3 -0.07 -0.03 -0.53 -0.04 1.46 0.79 1s4gA8 LYS 6 HD2 -0.06 -0.05 -0.03 -0.04 1.69 1.51 1s4gA8 LYS 6 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1s4gA8 LYS 6 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1s4gA8 LYS 6 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1s4gA8 GLY 7 H -0.08 0.11 0.16 -0.55 8.43 8.08 1s4gA8 GLY 7 HA2 -0.03 0.15 0.74 -0.51 4.01 4.36 1s4gA8 GLY 7 HA3 -0.05 0.08 0.41 -0.51 4.01 3.95 1s4gA8 ARG 8 H -0.09 0.25 0.16 -0.55 8.46 8.22 1s4gA8 ARG 8 HA -0.07 0.04 0.53 -0.75 4.34 4.09 1s4gA8 ARG 8 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 1s4gA8 ARG 8 HB3 -0.11 0.14 -0.07 -0.04 1.80 1.71 1s4gA8 ARG 8 HG2 -0.00 -0.07 -0.05 -0.04 1.67 1.50 1s4gA8 ARG 8 HG3 0.13 -0.01 -0.01 -0.04 1.67 1.74 1s4gA8 ARG 8 HD2 -0.09 0.05 -0.09 -0.04 3.22 3.05 1s4gA8 ARG 8 HD3 0.01 0.04 -0.05 -0.04 3.22 3.18 1s4gA8 CYS 9 H -0.03 0.11 -0.04 -0.55 8.50 8.00 1s4gA8 CYS 9 HA -0.08 0.30 0.78 -0.75 4.58 4.83 1s4gA8 CYS 9 HB2 -0.08 0.13 0.21 -0.04 2.97 3.19 1s4gA8 CYS 9 HB3 -0.20 0.22 0.06 -0.04 2.97 3.00 1s4gA8 THR 10 H 0.34 0.02 -0.12 -0.55 8.28 7.97 1s4gA8 THR 10 HA 0.07 0.30 0.75 -0.75 4.39 4.75 1s4gA8 THR 10 HB 0.01 0.04 0.06 -0.04 4.32 4.40 1s4gA8 THR 10 HG23 -0.00 -0.02 -0.24 -0.04 1.22 0.92 1s4gA8 GLU 11 H 0.15 -0.11 -0.01 -0.55 8.60 8.10 1s4gA8 GLU 11 HA -0.14 0.18 0.57 -0.75 4.29 4.15 1s4gA8 GLU 11 HB2 -0.75 -0.04 0.12 -0.04 2.09 1.38 1s4gA8 GLU 11 HB3 -0.39 0.10 0.07 -0.04 1.99 1.72 1s4gA8 GLU 11 HG2 -0.10 0.03 -0.01 -0.04 2.34 2.22 1s4gA8 GLU 11 HG3 -0.10 0.08 -0.03 -0.04 2.34 2.25 1s4gA8 GLY 12 H -1.30 0.10 -0.08 -0.55 8.43 6.60 1s4gA8 GLY 12 HA2 -0.17 0.15 0.64 -0.51 4.01 4.12 1s4gA8 GLY 12 HA3 -0.26 0.04 0.24 -0.51 4.01 3.53 1s4gA8 PHE 13 H 0.11 0.25 -0.05 -0.55 8.34 8.10 1s4gA8 PHE 13 HA -0.01 0.07 0.41 -0.75 4.62 4.34 1s4gA8 PHE 13 HB2 -0.01 0.05 0.08 -0.04 3.15 3.22 1s4gA8 PHE 13 HB3 -0.01 0.13 0.10 -0.04 3.06 3.24 1s4gA8 PHE 13 HD2 -0.02 0.01 -0.37 -0.04 7.28 6.86 1s4gA8 PHE 13 HE2 -0.02 -0.10 -0.12 -0.04 7.38 7.10 1s4gA8 PHE 13 HZ -0.03 -0.13 -0.02 -0.04 7.32 7.10 1s4gA8 ASN 14 H 0.09 0.58 0.13 -0.55 8.53 8.79 1s4gA8 ASN 14 HA 0.06 0.09 0.67 -0.75 4.76 4.82 1s4gA8 ASN 14 HB2 -0.01 0.13 0.13 -0.04 2.88 3.08 1s4gA8 ASN 14 HB3 -0.11 0.14 0.04 -0.04 2.79 2.81 1s4gA8 ASN 14 HD21 -0.03 0.08 0.13 -0.04 7.03 7.17 1s4gA8 ASN 14 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 1s4gA8 VAL 15 H 0.13 0.39 -0.07 -0.55 8.24 8.13 1s4gA8 VAL 15 HA 0.10 0.07 0.46 -0.75 4.13 4.00 1s4gA8 VAL 15 HB 0.07 0.01 0.10 -0.04 2.12 2.26 1s4gA8 VAL 15 HG13 0.05 0.06 -0.06 -0.04 0.97 0.98 1s4gA8 VAL 15 HG23 0.20 -0.02 -0.36 -0.04 0.95 0.73 1s4gA8 ASP 16 H -0.02 0.50 -0.05 -0.55 8.40 8.28 1s4gA8 ASP 16 HA -0.00 0.09 0.43 -0.75 4.63 4.39 1s4gA8 ASP 16 HB2 -0.02 -0.03 -0.01 -0.04 2.71 2.61 1s4gA8 ASP 16 HB3 -0.04 -0.00 -0.02 -0.04 2.70 2.60 1s4gA8 LYS 17 H -0.01 0.11 -0.08 -0.55 8.42 7.88 1s4gA8 LYS 17 HA -0.01 0.23 0.58 -0.75 4.32 4.37 1s4gA8 LYS 17 HB2 -0.02 -0.09 -0.06 -0.04 1.87 1.65 1s4gA8 LYS 17 HB3 -0.02 -0.07 0.02 -0.04 1.79 1.68 1s4gA8 LYS 17 HG2 -0.02 -0.07 -0.51 -0.04 1.46 0.82 1s4gA8 LYS 17 HG3 -0.02 -0.09 -0.13 -0.04 1.46 1.18 1s4gA8 LYS 17 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.50 1s4gA8 LYS 17 HD3 -0.01 0.15 0.01 -0.04 1.68 1.78 1s4gA8 LYS 17 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1s4gA8 LYS 17 HE3 -0.01 0.16 -0.11 -0.04 2.99 2.99 1s4gA8 LYS 18 H -0.02 0.09 -0.19 -0.55 8.42 7.74 1s4gA8 LYS 18 HA -0.01 0.18 0.49 -0.75 4.32 4.23 1s4gA8 LYS 18 HB2 -0.02 0.07 -0.32 -0.04 1.87 1.56 1s4gA8 LYS 18 HB3 -0.04 0.05 -0.05 -0.04 1.79 1.70 1s4gA8 LYS 18 HG2 -0.05 0.05 -0.01 -0.04 1.46 1.41 1s4gA8 LYS 18 HG3 -0.05 -0.07 -0.31 -0.04 1.46 0.98 1s4gA8 LYS 18 HD2 0.00 -0.02 0.17 -0.04 1.69 1.80 1s4gA8 LYS 18 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 1s4gA8 LYS 18 HE2 -0.01 0.04 0.10 -0.04 2.99 3.08 1s4gA8 LYS 18 HE3 -0.02 0.01 0.09 -0.04 2.99 3.02 1s4gA8 CYS 19 H -0.03 0.05 -0.15 -0.55 8.50 7.83 1s4gA8 CYS 19 HA -0.04 0.05 0.29 -0.75 4.58 4.12 1s4gA8 CYS 19 HB2 -0.05 -0.19 -0.50 -0.04 2.97 2.20 1s4gA8 CYS 19 HB3 -0.08 0.13 0.07 -0.04 2.97 3.05 1s4gA8 GLN 20 H -0.02 0.03 0.03 -0.55 8.47 7.96 1s4gA8 GLN 20 HA 0.00 0.19 0.63 -0.75 4.36 4.43 1s4gA8 GLN 20 HB2 -0.01 -0.08 -0.06 -0.04 2.15 1.96 1s4gA8 GLN 20 HB3 -0.00 -0.06 0.10 -0.04 2.02 2.02 1s4gA8 GLN 20 HG2 -0.01 0.17 -0.14 -0.04 2.40 2.38 1s4gA8 GLN 20 HG3 -0.02 -0.12 -0.79 -0.04 2.39 1.42 1s4gA8 GLN 20 HE21 -0.02 0.19 -0.08 -0.04 6.97 7.02 1s4gA8 GLN 20 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1s4gA8 CYS 21 H 0.01 0.16 0.11 -0.55 8.50 8.23 1s4gA8 CYS 21 HA 0.04 0.12 0.26 -0.75 4.58 4.24 1s4gA8 CYS 21 HB2 0.02 -0.02 0.07 -0.04 2.97 2.99 1s4gA8 CYS 21 HB3 0.03 0.08 0.02 -0.04 2.97 3.05 1s4gA8 ASP 22 H -0.00 -0.07 -0.43 -0.55 8.40 7.36 1s4gA8 ASP 22 HA -0.00 0.07 0.38 -0.75 4.63 4.33 1s4gA8 ASP 22 HB2 -0.02 -0.12 -0.12 -0.04 2.71 2.41 1s4gA8 ASP 22 HB3 -0.02 0.09 -0.05 -0.04 2.70 2.68 1s4gA8 GLU 23 H -0.01 0.25 -0.40 -0.55 8.60 7.89 1s4gA8 GLU 23 HA -0.04 0.06 0.10 -0.75 4.29 3.66 1s4gA8 GLU 23 HB2 -0.04 0.35 -0.14 -0.04 2.09 2.21 1s4gA8 GLU 23 HB3 -0.07 -0.03 -0.13 -0.04 1.99 1.72 1s4gA8 GLU 23 HG2 -0.06 -0.10 -0.24 -0.04 2.34 1.89 1s4gA8 GLU 23 HG3 -0.04 -0.03 -0.19 -0.04 2.34 2.04 1s4gA8 LEU 24 H -0.03 0.39 0.17 -0.55 8.37 8.35 1s4gA8 LEU 24 HA 0.09 0.09 0.69 -0.75 4.35 4.46 1s4gA8 LEU 24 HB2 -0.01 0.04 0.33 -0.04 1.64 1.96 1s4gA8 LEU 24 HB3 0.11 -0.08 0.10 -0.04 1.64 1.73 1s4gA8 LEU 24 HG 0.04 0.16 0.12 -0.04 1.64 1.92 1s4gA8 LEU 24 HD13 0.04 -0.03 0.04 -0.04 0.93 0.94 1s4gA8 LEU 24 HD23 0.14 -0.01 0.07 -0.04 0.89 1.05 1s4gA8 CYS 25 H -0.13 0.38 -0.00 -0.55 8.50 8.20 1s4gA8 CYS 25 HA -0.44 0.02 0.62 -0.75 4.58 4.02 1s4gA8 CYS 25 HB2 -0.35 0.06 0.14 -0.04 2.97 2.78 1s4gA8 CYS 25 HB3 -0.16 -0.15 0.20 -0.04 2.97 2.83 1s4gA8 SER 26 H -0.15 0.26 0.07 -0.55 8.46 8.10 1s4gA8 SER 26 HA 0.02 0.10 0.43 -0.75 4.49 4.28 1s4gA8 SER 26 HB2 0.08 -0.10 -0.19 -0.04 3.95 3.70 1s4gA8 SER 26 HB3 0.03 0.36 -0.45 -0.04 3.93 3.83 1s4gA8 TYR 27 H 0.06 0.25 0.15 -0.55 8.29 8.19 1s4gA8 TYR 27 HA 0.02 0.10 0.51 -0.75 4.56 4.43 1s4gA8 TYR 27 HB2 -0.05 0.02 0.09 -0.04 3.06 3.07 1s4gA8 TYR 27 HB3 -0.00 0.04 0.13 -0.04 2.98 3.11 1s4gA8 TYR 27 HD2 -0.11 -0.00 -0.04 -0.04 7.15 6.96 1s4gA8 TYR 27 HE2 -0.28 0.02 0.06 -0.04 6.85 6.61 1s4gA8 TYR 28 H -0.18 -0.04 -0.16 -0.55 8.29 7.36 1s4gA8 TYR 28 HA 0.01 0.02 0.45 -0.75 4.56 4.28 1s4gA8 TYR 28 HB2 -0.17 -0.09 -0.00 -0.04 3.06 2.75 1s4gA8 TYR 28 HB3 -0.05 0.18 -0.03 -0.04 2.98 3.04 1s4gA8 TYR 28 HD2 -0.54 -0.04 0.12 -0.04 7.15 6.66 1s4gA8 TYR 28 HE2 -0.18 0.05 -0.03 -0.04 6.85 6.64 1s4gA8 GLN 29 H 0.15 0.10 0.22 -0.55 8.47 8.39 1s4gA8 GLN 29 HA 0.23 0.01 0.29 -0.75 4.36 4.13 1s4gA8 GLN 29 HB2 0.18 -0.07 0.11 -0.04 2.15 2.33 1s4gA8 GLN 29 HB3 0.15 0.08 0.17 -0.04 2.02 2.38 1s4gA8 GLN 29 HG2 0.21 -0.14 -0.51 -0.04 2.40 1.93 1s4gA8 GLN 29 HG3 0.36 0.09 -0.03 -0.04 2.39 2.78 1s4gA8 GLN 29 HE21 0.18 -0.02 -0.27 -0.04 6.97 6.83 1s4gA8 GLN 29 HE22 0.20 0.23 -0.42 -0.04 7.69 7.66 1s4gA8 SER 30 H 0.08 0.40 -0.37 -0.55 8.46 8.02 1s4gA8 SER 30 HA 0.02 0.02 0.26 -0.75 4.49 4.03 1s4gA8 SER 30 HB2 -0.47 0.01 -0.04 -0.04 3.95 3.41 1s4gA8 SER 30 HB3 -0.22 -0.01 0.15 -0.04 3.93 3.80 1s4gA8 CYS 31 H 0.14 0.39 -0.36 -0.55 8.50 8.12 1s4gA8 CYS 31 HA 0.21 -0.03 0.25 -0.75 4.58 4.26 1s4gA8 CYS 31 HB2 0.01 0.07 0.02 -0.04 2.97 3.02 1s4gA8 CYS 31 HB3 0.21 0.10 -0.02 -0.04 2.97 3.22 1s4gA8 CYS 32 H 0.06 0.43 -0.10 -0.55 8.50 8.34 1s4gA8 CYS 32 HA 0.02 0.04 0.50 -0.75 4.58 4.39 1s4gA8 CYS 32 HB2 0.04 -0.05 -0.17 -0.04 2.97 2.75 1s4gA8 CYS 32 HB3 0.05 0.03 -0.11 -0.04 2.97 2.90 1s4gA8 THR 33 H 0.02 0.09 0.14 -0.55 8.28 7.97 1s4gA8 THR 33 HA 0.02 -0.01 0.41 -0.75 4.39 4.06 1s4gA8 THR 33 HB 0.02 0.12 0.22 -0.04 4.32 4.65 1s4gA8 THR 33 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 1s4gA8 ASP 34 H 0.06 0.54 -0.25 -0.55 8.40 8.20 1s4gA8 ASP 34 HA 0.08 0.04 0.46 -0.75 4.63 4.45 1s4gA8 ASP 34 HB2 0.08 -0.08 0.09 -0.04 2.71 2.76 1s4gA8 ASP 34 HB3 0.12 0.28 0.23 -0.04 2.70 3.29 1s4gA8 TYR 35 H 0.26 0.49 0.16 -0.55 8.29 8.65 1s4gA8 TYR 35 HA 0.07 0.05 0.44 -0.75 4.56 4.37 1s4gA8 TYR 35 HB2 0.20 -0.13 0.08 -0.04 3.06 3.18 1s4gA8 TYR 35 HB3 0.18 0.25 0.08 -0.04 2.98 3.45 1s4gA8 TYR 35 HD2 0.07 0.08 0.06 -0.04 7.15 7.32 1s4gA8 TYR 35 HE2 0.02 0.06 0.00 -0.04 6.85 6.89 1s4gA8 THR 36 H -0.03 0.46 -0.45 -0.55 8.28 7.71 1s4gA8 THR 36 HA -0.12 0.20 0.62 -0.75 4.39 4.33 1s4gA8 THR 36 HB -0.02 -0.02 0.02 -0.04 4.32 4.25 1s4gA8 THR 36 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1s4gA8 ALA 37 H -0.46 0.39 0.26 -0.55 8.40 8.04 1s4gA8 ALA 37 HA -0.17 0.11 0.76 -0.75 4.34 4.29 1s4gA8 ALA 37 HB3 -0.51 -0.01 -0.11 -0.04 1.41 0.74 1s4gA8 GLU 38 H -0.46 0.34 0.22 -0.55 8.60 8.15 1s4gA8 GLU 38 HA -0.05 0.02 0.58 -0.75 4.29 4.09 1s4gA8 GLU 38 HB2 -0.02 0.15 -0.30 -0.04 2.09 1.88 1s4gA8 GLU 38 HB3 0.10 0.05 -0.11 -0.04 1.99 1.99 1s4gA8 GLU 38 HG2 0.05 0.03 -0.06 -0.04 2.34 2.32 1s4gA8 GLU 38 HG3 0.06 0.08 -0.12 -0.04 2.34 2.33 1s4gA8 CYS 39 H -0.00 0.04 0.10 -0.55 8.50 8.09 1s4gA8 CYS 39 HA 0.02 0.20 0.61 -0.75 4.58 4.65 1s4gA8 CYS 39 HB2 -0.05 -0.04 0.01 -0.04 2.97 2.85 1s4gA8 CYS 39 HB3 -0.03 -0.06 0.04 -0.04 2.97 2.88 1s4gA8 LYS 40 H 0.01 -0.08 0.02 -0.55 8.42 7.83 1s4gA8 LYS 40 HA 0.01 0.05 0.38 -0.75 4.32 4.00 1s4gA8 LYS 40 HB2 0.03 -0.00 -0.01 -0.04 1.87 1.85 1s4gA8 LYS 40 HB3 0.02 0.08 -0.07 -0.04 1.79 1.78 1s4gA8 LYS 40 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 1s4gA8 LYS 40 HG3 -0.00 -0.14 0.04 -0.04 1.46 1.31 1s4gA8 LYS 40 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1s4gA8 LYS 40 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1s4gA8 LYS 40 HE2 -0.03 0.05 -0.00 -0.04 2.99 2.97 1s4gA8 LYS 40 HE3 -0.04 -0.06 -0.04 -0.04 2.99 2.82 1s4gA8 PRO 41 HA 0.08 0.20 0.35 -0.51 4.44 4.56 1s4gA8 PRO 41 HB2 0.04 -0.07 0.09 -0.04 2.28 2.30 1s4gA8 PRO 41 HB3 0.08 0.02 0.12 -0.04 2.02 2.20 1s4gA8 PRO 41 HG2 0.03 -0.01 0.16 -0.04 2.03 2.18 1s4gA8 PRO 41 HG3 0.05 -0.00 0.10 -0.04 2.03 2.14 1s4gA8 PRO 41 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 1s4gA8 PRO 41 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 1s4gA8 GLN 42 H 0.05 0.37 0.20 -0.55 8.47 8.56 1s4gA8 GLN 42 HA 0.01 0.06 0.73 -0.75 4.36 4.41 1s4gA8 GLN 42 HB2 0.08 0.04 -0.13 -0.04 2.15 2.10 1s4gA8 GLN 42 HB3 0.03 0.08 -0.11 -0.04 2.02 1.98 1s4gA8 GLN 42 HG2 0.02 0.03 -0.15 -0.04 2.40 2.26 1s4gA8 GLN 42 HG3 0.04 -0.07 -0.85 -0.04 2.39 1.47 1s4gA8 GLN 42 HE21 0.02 0.04 -0.06 -0.04 6.97 6.93 1s4gA8 GLN 42 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.59 1s4gA8 VAL 43 H -0.02 0.15 0.10 -0.55 8.24 7.92 1s4gA8 VAL 43 HA -0.12 0.30 0.62 -0.75 4.13 4.17 1s4gA8 VAL 43 HB -0.03 -0.02 0.06 -0.04 2.12 2.08 1s4gA8 VAL 43 HG13 -0.07 0.03 -0.12 -0.04 0.97 0.77 1s4gA8 VAL 43 HG23 -0.05 0.03 0.02 -0.04 0.95 0.92 1s4gA8 THR 44 H -0.11 0.03 0.07 -0.55 8.28 7.72 1s4gA8 THR 44 HA -0.01 0.12 0.38 -0.75 4.39 4.12 1s4gA8 THR 44 HB 0.04 0.14 -0.13 -0.04 4.32 4.33 1s4gA8 THR 44 HG23 0.13 0.01 -0.12 -0.04 1.22 1.20 1s4gA8 ARG 45 H -0.11 0.07 0.15 -0.55 8.46 8.02 1s4gA8 ARG 45 HA -0.02 0.16 0.49 -0.75 4.34 4.22 1s4gA8 ARG 45 HB2 -0.17 -0.14 0.24 -0.04 1.90 1.79 1s4gA8 ARG 45 HB3 -0.05 0.03 0.07 -0.04 1.80 1.80 1s4gA8 ARG 45 HG2 0.07 0.06 -0.00 -0.04 1.67 1.76 1s4gA8 ARG 45 HG3 0.03 0.01 0.07 -0.04 1.67 1.74 1s4gA8 ARG 45 HD2 0.07 0.01 0.01 -0.04 3.22 3.26 1s4gA8 ARG 45 HD3 0.25 0.07 -0.01 -0.04 3.22 3.49 1s4gA8 GLY 46 H -0.16 0.07 0.12 -0.55 8.43 7.91 1s4gA8 GLY 46 HA2 -0.08 0.07 0.32 -0.51 4.01 3.81 1s4gA8 GLY 46 HA3 -0.07 0.11 0.42 -0.51 4.01 3.95 1s4gA8 ASP 47 H -0.21 0.01 0.11 -0.55 8.40 7.76 1s4gA8 ASP 47 HA -0.17 0.10 0.39 -0.75 4.63 4.19 1s4gA8 ASP 47 HB2 -0.47 -0.05 0.13 -0.04 2.71 2.28 1s4gA8 ASP 47 HB3 -0.25 0.07 0.12 -0.04 2.70 2.60 1s4gA8 VAL 48 H -0.17 0.10 0.16 -0.55 8.24 7.77 1s4gA8 VAL 48 HA -0.10 0.18 0.26 -0.75 4.13 3.72 1s4gA8 VAL 48 HB 0.04 -0.08 0.13 -0.04 2.12 2.17 1s4gA8 VAL 48 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 1s4gA8 VAL 48 HG23 -0.02 0.01 0.05 -0.04 0.95 0.96 1s4gA8 PHE 49 H -0.16 0.02 -0.03 -0.55 8.34 7.61 1s4gA8 PHE 49 HA -0.02 0.08 0.26 -0.75 4.62 4.19 1s4gA8 PHE 49 HB2 0.00 -0.02 0.00 -0.04 3.15 3.10 1s4gA8 PHE 49 HB3 -0.00 -0.01 0.06 -0.04 3.06 3.07 1s4gA8 PHE 49 HD2 -0.01 0.06 -0.21 -0.04 7.28 7.08 1s4gA8 PHE 49 HE2 0.02 0.07 -0.02 -0.04 7.38 7.41 1s4gA8 PHE 49 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 1s4gA8 THR 50 H -0.81 -0.06 -0.47 -0.55 8.28 6.39 1s4gA8 THR 50 HA -0.31 0.16 0.62 -0.75 4.39 4.11 1s4gA8 THR 50 HB -0.53 -0.08 0.14 -0.04 4.32 3.81 1s4gA8 THR 50 HG23 -0.90 -0.01 0.09 -0.04 1.22 0.35 1s4gA8 MET 51 H -0.05 0.44 0.07 -0.55 8.47 8.38 1s4gA8 MET 51 HA -0.07 0.03 -0.19 -0.75 4.52 3.54 1s4gA8 MET 51 HB2 -0.03 -0.07 -0.05 -0.04 2.15 1.96 1s4gA8 MET 51 HB3 -0.07 0.21 -0.25 -0.04 2.03 1.88 1s4gA8 MET 51 HG2 -0.01 -0.00 -0.07 -0.04 2.63 2.51 1s4gA8 MET 51 HG3 0.00 0.10 -0.16 -0.04 2.56 2.46 1s4gA8 MET 51 HE3 0.05 -0.01 0.01 -0.04 2.10 2.11