============================================================================= 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 1.367 9.872 -10.234 -99.200 -91.000 TYR 27 0.840 3.328 -9.274 -1.103 -99.200 -91.000 TYR 28 0.840 -3.218 -9.824 3.327 -99.200 -91.000 TYR 35 0.840 -10.635 -2.691 -3.187 -99.200 -91.000 PHE 49 1.000 -6.976 6.969 7.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA18 ASP 1 HA -0.00 -0.18 0.31 -0.75 4.63 4.00 1s4gA18 ASP 1 HB2 -0.03 -0.10 0.08 -0.04 2.71 2.62 1s4gA18 ASP 1 HB3 -0.01 0.15 -0.07 -0.04 2.70 2.73 1s4gA18 GLN 2 H -0.02 -0.07 0.14 -0.55 8.47 7.97 1s4gA18 GLN 2 HA 0.01 0.24 0.80 -0.75 4.36 4.66 1s4gA18 GLN 2 HB2 -0.01 -0.15 0.12 -0.04 2.15 2.07 1s4gA18 GLN 2 HB3 0.02 0.07 0.02 -0.04 2.02 2.08 1s4gA18 GLN 2 HG2 0.03 0.04 -0.07 -0.04 2.40 2.35 1s4gA18 GLN 2 HG3 0.03 0.12 -0.05 -0.04 2.39 2.45 1s4gA18 GLN 2 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.89 1s4gA18 GLN 2 HE22 -0.04 0.02 0.07 -0.04 7.69 7.70 1s4gA18 GLU 3 H -0.01 -0.09 0.13 -0.55 8.60 8.08 1s4gA18 GLU 3 HA 0.01 0.12 0.40 -0.75 4.29 4.06 1s4gA18 GLU 3 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 1s4gA18 GLU 3 HB3 -0.01 -0.12 0.14 -0.04 1.99 1.96 1s4gA18 GLU 3 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 1s4gA18 GLU 3 HG3 0.00 0.11 -0.18 -0.04 2.34 2.23 1s4gA18 SER 4 H 0.00 0.17 -0.28 -0.55 8.46 7.81 1s4gA18 SER 4 HA 0.01 0.14 0.38 -0.75 4.49 4.27 1s4gA18 SER 4 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1s4gA18 SER 4 HB3 0.01 0.09 -0.23 -0.04 3.93 3.77 1s4gA18 CYS 5 H 0.01 0.15 0.05 -0.55 8.50 8.16 1s4gA18 CYS 5 HA 0.01 0.11 0.54 -0.75 4.58 4.48 1s4gA18 CYS 5 HB2 0.01 0.02 0.00 -0.04 2.97 2.95 1s4gA18 CYS 5 HB3 0.01 0.00 0.12 -0.04 2.97 3.06 1s4gA18 LYS 6 H 0.01 0.03 -0.04 -0.55 8.42 7.86 1s4gA18 LYS 6 HA 0.02 0.21 0.57 -0.75 4.32 4.36 1s4gA18 LYS 6 HB2 0.01 -0.13 0.08 -0.04 1.87 1.79 1s4gA18 LYS 6 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 1s4gA18 LYS 6 HG2 0.02 0.11 -0.07 -0.04 1.46 1.48 1s4gA18 LYS 6 HG3 0.01 0.00 -0.64 -0.04 1.46 0.79 1s4gA18 LYS 6 HD2 -0.00 -0.10 -0.10 -0.04 1.69 1.45 1s4gA18 LYS 6 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1s4gA18 LYS 6 HE2 0.03 0.05 -0.08 -0.04 2.99 2.94 1s4gA18 LYS 6 HE3 0.01 -0.04 -0.16 -0.04 2.99 2.76 1s4gA18 GLY 7 H 0.01 0.03 0.17 -0.55 8.43 8.08 1s4gA18 GLY 7 HA2 0.04 -0.05 0.88 -0.51 4.01 4.38 1s4gA18 GLY 7 HA3 0.01 0.20 0.36 -0.51 4.01 4.06 1s4gA18 ARG 8 H -0.00 -0.04 0.16 -0.55 8.46 8.03 1s4gA18 ARG 8 HA -0.00 0.08 0.47 -0.75 4.34 4.13 1s4gA18 ARG 8 HB2 -0.01 0.16 0.28 -0.04 1.90 2.29 1s4gA18 ARG 8 HB3 -0.01 0.07 0.17 -0.04 1.80 1.99 1s4gA18 ARG 8 HG2 -0.02 0.12 0.08 -0.04 1.67 1.80 1s4gA18 ARG 8 HG3 -0.02 -0.18 0.14 -0.04 1.67 1.57 1s4gA18 ARG 8 HD2 -0.01 -0.06 -0.14 -0.04 3.22 2.97 1s4gA18 ARG 8 HD3 -0.00 -0.05 -0.22 -0.04 3.22 2.90 1s4gA18 CYS 9 H 0.03 0.71 -0.16 -0.55 8.50 8.53 1s4gA18 CYS 9 HA 0.01 0.09 0.34 -0.75 4.58 4.27 1s4gA18 CYS 9 HB2 0.01 -0.13 -0.00 -0.04 2.97 2.81 1s4gA18 CYS 9 HB3 0.01 0.23 -0.13 -0.04 2.97 3.03 1s4gA18 THR 10 H 0.01 0.13 0.05 -0.55 8.28 7.93 1s4gA18 THR 10 HA 0.02 0.11 0.46 -0.75 4.39 4.22 1s4gA18 THR 10 HB 0.01 0.05 0.02 -0.04 4.32 4.36 1s4gA18 THR 10 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1s4gA18 GLU 11 H 0.02 0.02 -0.19 -0.55 8.60 7.90 1s4gA18 GLU 11 HA 0.02 0.14 0.59 -0.75 4.29 4.27 1s4gA18 GLU 11 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1s4gA18 GLU 11 HB3 0.01 0.05 0.10 -0.04 1.99 2.12 1s4gA18 GLU 11 HG2 0.01 0.02 0.01 -0.04 2.34 2.33 1s4gA18 GLU 11 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1s4gA18 GLY 12 H 0.04 0.70 -0.24 -0.55 8.43 8.38 1s4gA18 GLY 12 HA2 0.07 0.06 0.44 -0.51 4.01 4.06 1s4gA18 GLY 12 HA3 0.06 -0.04 0.13 -0.51 4.01 3.65 1s4gA18 PHE 13 H 0.14 0.12 0.25 -0.55 8.34 8.30 1s4gA18 PHE 13 HA -0.00 0.14 0.76 -0.75 4.62 4.76 1s4gA18 PHE 13 HB2 -0.00 0.14 0.01 -0.04 3.15 3.26 1s4gA18 PHE 13 HB3 0.00 -0.05 0.18 -0.04 3.06 3.15 1s4gA18 PHE 13 HD2 -0.00 0.05 0.08 -0.04 7.28 7.37 1s4gA18 PHE 13 HE2 -0.00 0.06 0.01 -0.04 7.38 7.41 1s4gA18 PHE 13 HZ -0.00 0.06 -0.01 -0.04 7.32 7.33 1s4gA18 ASN 14 H 0.16 0.21 0.09 -0.55 8.53 8.44 1s4gA18 ASN 14 HA -0.05 0.15 0.04 -0.75 4.76 4.14 1s4gA18 ASN 14 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 1s4gA18 ASN 14 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.73 1s4gA18 ASN 14 HD21 -0.02 -0.12 0.01 -0.04 7.03 6.86 1s4gA18 ASN 14 HD22 -0.03 0.54 -0.02 -0.04 7.74 8.19 1s4gA18 VAL 15 H -0.54 0.04 -0.16 -0.55 8.24 7.03 1s4gA18 VAL 15 HA -0.23 0.12 0.19 -0.75 4.13 3.46 1s4gA18 VAL 15 HB -0.82 -0.05 0.03 -0.04 2.12 1.24 1s4gA18 VAL 15 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.75 1s4gA18 VAL 15 HG23 -0.03 -0.00 -0.00 -0.04 0.95 0.87 1s4gA18 ASP 16 H -1.42 -0.02 -0.26 -0.55 8.40 6.15 1s4gA18 ASP 16 HA -0.21 0.10 0.51 -0.75 4.63 4.27 1s4gA18 ASP 16 HB2 -0.09 -0.01 0.07 -0.04 2.71 2.64 1s4gA18 ASP 16 HB3 -0.18 -0.01 0.12 -0.04 2.70 2.59 1s4gA18 LYS 17 H -0.19 0.48 -0.08 -0.55 8.42 8.07 1s4gA18 LYS 17 HA -0.05 0.09 0.58 -0.75 4.32 4.18 1s4gA18 LYS 17 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.83 1s4gA18 LYS 17 HB3 -0.01 0.05 0.21 -0.04 1.79 2.00 1s4gA18 LYS 17 HG2 -0.01 -0.18 -0.07 -0.04 1.46 1.15 1s4gA18 LYS 17 HG3 -0.01 -0.16 0.02 -0.04 1.46 1.27 1s4gA18 LYS 17 HD2 0.02 0.05 -0.23 -0.04 1.69 1.48 1s4gA18 LYS 17 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.52 1s4gA18 LYS 17 HE2 0.03 0.05 -0.03 -0.04 2.99 3.00 1s4gA18 LYS 17 HE3 0.02 0.08 -0.06 -0.04 2.99 3.00 1s4gA18 LYS 18 H -0.06 0.35 -0.28 -0.55 8.42 7.88 1s4gA18 LYS 18 HA -0.03 0.04 0.64 -0.75 4.32 4.22 1s4gA18 LYS 18 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.92 1s4gA18 LYS 18 HB3 -0.05 0.12 0.04 -0.04 1.79 1.86 1s4gA18 LYS 18 HG2 -0.03 -0.02 -0.20 -0.04 1.46 1.17 1s4gA18 LYS 18 HG3 -0.02 0.05 0.03 -0.04 1.46 1.48 1s4gA18 LYS 18 HD2 -0.08 -0.14 -0.03 -0.04 1.69 1.40 1s4gA18 LYS 18 HD3 -0.11 0.02 -0.33 -0.04 1.68 1.23 1s4gA18 LYS 18 HE2 -0.04 0.04 0.07 -0.04 2.99 3.02 1s4gA18 LYS 18 HE3 -0.08 -0.00 0.07 -0.04 2.99 2.94 1s4gA18 CYS 19 H -0.02 0.08 -0.41 -0.55 8.50 7.60 1s4gA18 CYS 19 HA -0.03 -0.17 0.34 -0.75 4.58 3.97 1s4gA18 CYS 19 HB2 -0.04 -0.14 0.10 -0.04 2.97 2.85 1s4gA18 CYS 19 HB3 -0.02 0.52 0.44 -0.04 2.97 3.87 1s4gA18 GLN 20 H -0.02 -0.04 0.05 -0.55 8.47 7.91 1s4gA18 GLN 20 HA -0.01 0.25 0.65 -0.75 4.36 4.49 1s4gA18 GLN 20 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.12 1s4gA18 GLN 20 HB3 -0.00 -0.09 0.08 -0.04 2.02 1.97 1s4gA18 GLN 20 HG2 -0.00 0.02 -0.13 -0.04 2.40 2.24 1s4gA18 GLN 20 HG3 -0.01 0.09 0.03 -0.04 2.39 2.47 1s4gA18 GLN 20 HE21 -0.03 0.37 -0.10 -0.04 6.97 7.17 1s4gA18 GLN 20 HE22 -0.01 -0.08 -0.12 -0.04 7.69 7.44 1s4gA18 CYS 21 H -0.01 -0.07 -0.04 -0.55 8.50 7.83 1s4gA18 CYS 21 HA -0.04 0.21 0.39 -0.75 4.58 4.39 1s4gA18 CYS 21 HB2 -0.01 0.23 0.07 -0.04 2.97 3.22 1s4gA18 CYS 21 HB3 0.01 -0.02 0.11 -0.04 2.97 3.03 1s4gA18 ASP 22 H -0.06 0.02 0.13 -0.55 8.40 7.94 1s4gA18 ASP 22 HA 0.06 0.28 0.74 -0.75 4.63 4.96 1s4gA18 ASP 22 HB2 -0.03 -0.09 0.08 -0.04 2.71 2.62 1s4gA18 ASP 22 HB3 0.01 0.12 -0.00 -0.04 2.70 2.78 1s4gA18 GLU 23 H -0.18 -0.08 0.17 -0.55 8.60 7.96 1s4gA18 GLU 23 HA -0.19 0.22 0.36 -0.75 4.29 3.93 1s4gA18 GLU 23 HB2 -0.25 -0.12 0.11 -0.04 2.09 1.79 1s4gA18 GLU 23 HB3 -0.20 -0.07 0.18 -0.04 1.99 1.87 1s4gA18 GLU 23 HG2 -0.09 -0.07 0.11 -0.04 2.34 2.25 1s4gA18 GLU 23 HG3 -0.09 0.10 0.12 -0.04 2.34 2.42 1s4gA18 LEU 24 H -0.25 0.16 0.18 -0.55 8.37 7.90 1s4gA18 LEU 24 HA -0.50 0.17 0.55 -0.75 4.35 3.82 1s4gA18 LEU 24 HB2 -0.06 -0.09 0.17 -0.04 1.64 1.61 1s4gA18 LEU 24 HB3 0.11 0.09 0.02 -0.04 1.64 1.82 1s4gA18 LEU 24 HG -0.01 -0.03 0.12 -0.04 1.64 1.68 1s4gA18 LEU 24 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 1s4gA18 LEU 24 HD23 0.17 0.03 0.04 -0.04 0.89 1.09 1s4gA18 CYS 25 H -0.33 0.06 -0.10 -0.55 8.50 7.58 1s4gA18 CYS 25 HA -1.39 0.17 0.30 -0.75 4.58 2.91 1s4gA18 CYS 25 HB2 -0.27 -0.08 0.07 -0.04 2.97 2.65 1s4gA18 CYS 25 HB3 -0.32 0.01 -0.12 -0.04 2.97 2.51 1s4gA18 SER 26 H -0.45 0.02 -0.41 -0.55 8.46 7.07 1s4gA18 SER 26 HA -0.21 -0.11 0.07 -0.75 4.49 3.47 1s4gA18 SER 26 HB2 -0.30 0.32 -0.19 -0.04 3.95 3.74 1s4gA18 SER 26 HB3 -0.07 0.08 -0.13 -0.04 3.93 3.76 1s4gA18 TYR 27 H -0.57 0.40 -0.38 -0.55 8.29 7.19 1s4gA18 TYR 27 HA -0.02 0.06 0.35 -0.75 4.56 4.21 1s4gA18 TYR 27 HB2 0.09 0.10 0.10 -0.04 3.06 3.31 1s4gA18 TYR 27 HB3 0.04 -0.02 0.08 -0.04 2.98 3.04 1s4gA18 TYR 27 HD2 0.01 -0.04 -0.08 -0.04 7.15 7.00 1s4gA18 TYR 27 HE2 0.00 -0.03 -0.14 -0.04 6.85 6.64 1s4gA18 TYR 28 H -0.26 0.27 -0.33 -0.55 8.29 7.42 1s4gA18 TYR 28 HA 0.02 0.18 0.72 -0.75 4.56 4.73 1s4gA18 TYR 28 HB2 -0.00 0.01 0.15 -0.04 3.06 3.17 1s4gA18 TYR 28 HB3 0.02 0.01 0.01 -0.04 2.98 2.98 1s4gA18 TYR 28 HD2 0.00 0.02 -0.02 -0.04 7.15 7.11 1s4gA18 TYR 28 HE2 -0.03 -0.04 -0.13 -0.04 6.85 6.61 1s4gA18 GLN 29 H -0.05 0.44 -0.54 -0.55 8.47 7.78 1s4gA18 GLN 29 HA -0.13 -0.09 0.32 -0.75 4.36 3.71 1s4gA18 GLN 29 HB2 -0.09 -0.23 0.21 -0.04 2.15 2.01 1s4gA18 GLN 29 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1s4gA18 GLN 29 HG2 0.02 0.01 -0.39 -0.04 2.40 2.00 1s4gA18 GLN 29 HG3 -0.02 0.10 -0.07 -0.04 2.39 2.36 1s4gA18 GLN 29 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 1s4gA18 GLN 29 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 1s4gA18 SER 30 H -0.33 0.47 -0.28 -0.55 8.46 7.77 1s4gA18 SER 30 HA -0.19 0.21 0.73 -0.75 4.49 4.49 1s4gA18 SER 30 HB2 -0.38 -0.12 0.01 -0.04 3.95 3.42 1s4gA18 SER 30 HB3 -0.09 -0.12 0.05 -0.04 3.93 3.74 1s4gA18 CYS 31 H -0.24 -0.03 -0.40 -0.55 8.50 7.27 1s4gA18 CYS 31 HA -0.19 0.27 0.14 -0.75 4.58 4.04 1s4gA18 CYS 31 HB2 -0.03 0.23 0.35 -0.04 2.97 3.48 1s4gA18 CYS 31 HB3 -0.03 0.25 0.24 -0.04 2.97 3.39 1s4gA18 CYS 32 H -0.19 -0.02 -0.17 -0.55 8.50 7.57 1s4gA18 CYS 32 HA -0.05 0.44 0.46 -0.75 4.58 4.68 1s4gA18 CYS 32 HB2 -0.07 -0.06 0.15 -0.04 2.97 2.96 1s4gA18 CYS 32 HB3 -0.07 -0.09 0.21 -0.04 2.97 2.98 1s4gA18 THR 33 H -0.07 0.11 0.16 -0.55 8.28 7.94 1s4gA18 THR 33 HA -0.03 0.11 0.34 -0.75 4.39 4.06 1s4gA18 THR 33 HB -0.05 0.02 0.09 -0.04 4.32 4.34 1s4gA18 THR 33 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1s4gA18 ASP 34 H -0.17 -0.07 -0.18 -0.55 8.40 7.43 1s4gA18 ASP 34 HA -0.09 0.07 0.46 -0.75 4.63 4.32 1s4gA18 ASP 34 HB2 -0.48 0.01 -0.02 -0.04 2.71 2.17 1s4gA18 ASP 34 HB3 -0.25 0.07 0.09 -0.04 2.70 2.57 1s4gA18 TYR 35 H -0.31 0.00 -0.19 -0.55 8.29 7.25 1s4gA18 TYR 35 HA -0.02 0.13 0.31 -0.75 4.56 4.23 1s4gA18 TYR 35 HB2 -0.02 -0.07 0.03 -0.04 3.06 2.97 1s4gA18 TYR 35 HB3 -0.01 0.18 0.06 -0.04 2.98 3.16 1s4gA18 TYR 35 HD2 -0.02 0.07 -0.38 -0.04 7.15 6.77 1s4gA18 TYR 35 HE2 -0.02 0.13 -0.07 -0.04 6.85 6.85 1s4gA18 THR 36 H 0.17 0.16 0.06 -0.55 8.28 8.13 1s4gA18 THR 36 HA 0.06 0.24 0.93 -0.75 4.39 4.87 1s4gA18 THR 36 HB 0.02 0.06 0.10 -0.04 4.32 4.46 1s4gA18 THR 36 HG23 0.02 -0.02 0.12 -0.04 1.22 1.30 1s4gA18 ALA 37 H 0.12 0.27 0.26 -0.55 8.40 8.50 1s4gA18 ALA 37 HA 0.03 0.20 0.61 -0.75 4.34 4.43 1s4gA18 ALA 37 HB3 0.06 -0.01 0.01 -0.04 1.41 1.43 1s4gA18 GLU 38 H 0.05 0.30 0.15 -0.55 8.60 8.55 1s4gA18 GLU 38 HA 0.02 -0.02 0.39 -0.75 4.29 3.92 1s4gA18 GLU 38 HB2 0.09 -0.22 0.17 -0.04 2.09 2.09 1s4gA18 GLU 38 HB3 0.08 -0.01 0.05 -0.04 1.99 2.07 1s4gA18 GLU 38 HG2 0.04 -0.01 -0.14 -0.04 2.34 2.19 1s4gA18 GLU 38 HG3 0.04 0.22 -0.30 -0.04 2.34 2.26 1s4gA18 CYS 39 H -0.01 0.31 0.29 -0.55 8.50 8.55 1s4gA18 CYS 39 HA -0.07 -0.10 -0.02 -0.75 4.58 3.64 1s4gA18 CYS 39 HB2 0.01 0.29 0.09 -0.04 2.97 3.32 1s4gA18 CYS 39 HB3 -0.02 -0.09 0.15 -0.04 2.97 2.97 1s4gA18 LYS 40 H 0.03 -0.02 0.11 -0.55 8.42 7.99 1s4gA18 LYS 40 HA 0.22 0.15 0.69 -0.75 4.32 4.62 1s4gA18 LYS 40 HB2 0.04 -0.05 0.10 -0.04 1.87 1.92 1s4gA18 LYS 40 HB3 0.08 0.05 0.04 -0.04 1.79 1.92 1s4gA18 LYS 40 HG2 0.03 -0.11 0.11 -0.04 1.46 1.45 1s4gA18 LYS 40 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 1s4gA18 LYS 40 HD2 0.13 0.01 0.04 -0.04 1.69 1.83 1s4gA18 LYS 40 HD3 -0.01 0.15 -0.01 -0.04 1.68 1.78 1s4gA18 LYS 40 HE2 -0.03 -0.05 0.08 -0.04 2.99 2.95 1s4gA18 LYS 40 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1s4gA18 PRO 41 HA 0.03 0.08 0.18 -0.51 4.44 4.22 1s4gA18 PRO 41 HB2 -0.02 -0.05 -0.24 -0.04 2.28 1.93 1s4gA18 PRO 41 HB3 -0.01 0.01 0.05 -0.04 2.02 2.04 1s4gA18 PRO 41 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 1s4gA18 PRO 41 HG3 -0.11 0.04 0.00 -0.04 2.03 1.93 1s4gA18 PRO 41 HD2 0.11 0.06 0.14 -0.04 3.68 3.94 1s4gA18 PRO 41 HD3 0.12 0.24 0.13 -0.04 3.65 4.10 1s4gA18 GLN 42 H -0.05 0.05 0.20 -0.55 8.47 8.12 1s4gA18 GLN 42 HA -0.16 0.13 0.41 -0.75 4.36 3.99 1s4gA18 GLN 42 HB2 -0.85 -0.13 0.20 -0.04 2.15 1.32 1s4gA18 GLN 42 HB3 -0.63 0.02 0.05 -0.04 2.02 1.42 1s4gA18 GLN 42 HG2 -0.14 -0.02 0.06 -0.04 2.40 2.26 1s4gA18 GLN 42 HG3 -0.12 0.05 0.06 -0.04 2.39 2.34 1s4gA18 GLN 42 HE21 0.01 -0.07 0.01 -0.04 6.97 6.87 1s4gA18 GLN 42 HE22 0.04 0.33 -0.05 -0.04 7.69 7.97 1s4gA18 VAL 43 H -0.22 0.07 0.05 -0.55 8.24 7.59 1s4gA18 VAL 43 HA -0.10 0.20 0.59 -0.75 4.13 4.07 1s4gA18 VAL 43 HB 0.05 -0.08 0.04 -0.04 2.12 2.08 1s4gA18 VAL 43 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 1s4gA18 VAL 43 HG23 -0.36 0.03 -0.17 -0.04 0.95 0.40 1s4gA18 THR 44 H -0.03 0.24 -0.04 -0.55 8.28 7.91 1s4gA18 THR 44 HA -0.01 0.05 0.45 -0.75 4.39 4.13 1s4gA18 THR 44 HB -0.03 0.05 0.08 -0.04 4.32 4.37 1s4gA18 THR 44 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 1s4gA18 ARG 45 H 0.06 0.34 -0.05 -0.55 8.46 8.25 1s4gA18 ARG 45 HA 0.03 0.15 0.65 -0.75 4.34 4.42 1s4gA18 ARG 45 HB2 0.10 0.08 0.08 -0.04 1.90 2.12 1s4gA18 ARG 45 HB3 0.05 -0.06 0.03 -0.04 1.80 1.77 1s4gA18 ARG 45 HG2 0.07 0.02 -0.10 -0.04 1.67 1.63 1s4gA18 ARG 45 HG3 0.14 -0.09 -0.24 -0.04 1.67 1.44 1s4gA18 ARG 45 HD2 0.22 -0.02 -0.01 -0.04 3.22 3.36 1s4gA18 ARG 45 HD3 0.22 -0.06 0.11 -0.04 3.22 3.46 1s4gA18 GLY 46 H 0.04 0.22 -0.04 -0.55 8.43 8.11 1s4gA18 GLY 46 HA2 -0.01 0.01 0.40 -0.51 4.01 3.91 1s4gA18 GLY 46 HA3 -0.00 0.17 0.65 -0.51 4.01 4.31 1s4gA18 ASP 47 H 0.00 0.16 -0.20 -0.55 8.40 7.82 1s4gA18 ASP 47 HA -0.02 0.09 0.61 -0.75 4.63 4.55 1s4gA18 ASP 47 HB2 -0.03 0.01 0.05 -0.04 2.71 2.70 1s4gA18 ASP 47 HB3 -0.01 0.04 0.04 -0.04 2.70 2.73 1s4gA18 VAL 48 H -0.07 0.15 0.11 -0.55 8.24 7.89 1s4gA18 VAL 48 HA -0.18 0.05 0.40 -0.75 4.13 3.66 1s4gA18 VAL 48 HB -0.21 0.08 0.14 -0.04 2.12 2.09 1s4gA18 VAL 48 HG13 -0.67 0.01 -0.05 -0.04 0.97 0.22 1s4gA18 VAL 48 HG23 -0.11 -0.01 -0.09 -0.04 0.95 0.70 1s4gA18 PHE 49 H -0.04 0.44 0.32 -0.55 8.34 8.50 1s4gA18 PHE 49 HA -0.01 0.17 0.71 -0.75 4.62 4.74 1s4gA18 PHE 49 HB2 -0.01 0.07 0.16 -0.04 3.15 3.33 1s4gA18 PHE 49 HB3 -0.01 -0.17 0.26 -0.04 3.06 3.10 1s4gA18 PHE 49 HD2 -0.00 0.02 0.06 -0.04 7.28 7.31 1s4gA18 PHE 49 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1s4gA18 PHE 49 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 1s4gA18 THR 50 H 0.18 0.12 0.12 -0.55 8.28 8.16 1s4gA18 THR 50 HA 0.04 0.01 0.44 -0.75 4.39 4.13 1s4gA18 THR 50 HB 0.02 0.12 0.35 -0.04 4.32 4.77 1s4gA18 THR 50 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.18 1s4gA18 MET 51 H 0.02 0.59 -0.55 -0.55 8.47 7.98 1s4gA18 MET 51 HA -0.00 0.06 0.11 -0.75 4.52 3.94 1s4gA18 MET 51 HB2 -0.04 0.00 -0.01 -0.04 2.15 2.06 1s4gA18 MET 51 HB3 -0.03 0.13 -0.00 -0.04 2.03 2.09 1s4gA18 MET 51 HG2 -0.02 -0.01 0.00 -0.04 2.63 2.56 1s4gA18 MET 51 HG3 -0.03 -0.01 0.02 -0.04 2.56 2.50 1s4gA18 MET 51 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01