============================================================================= 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 -2.278 13.368 -6.352 -99.200 -91.000 TYR 27 0.840 2.054 -10.304 -2.386 -99.200 -91.000 TYR 28 0.840 -2.043 -8.993 4.364 -99.200 -91.000 TYR 35 0.840 -10.242 -1.705 -0.929 -99.200 -91.000 PHE 49 1.000 -13.112 3.734 -2.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA4 ASP 1 HA 0.01 -0.15 0.15 -0.75 4.63 3.88 1s4gA4 ASP 1 HB2 0.01 0.03 -0.04 -0.04 2.71 2.67 1s4gA4 ASP 1 HB3 0.01 0.10 -0.12 -0.04 2.70 2.65 1s4gA4 GLN 2 H 0.01 -0.15 0.09 -0.55 8.47 7.87 1s4gA4 GLN 2 HA 0.01 0.24 0.66 -0.75 4.36 4.51 1s4gA4 GLN 2 HB2 0.01 -0.41 0.21 -0.04 2.15 1.92 1s4gA4 GLN 2 HB3 0.01 0.13 0.02 -0.04 2.02 2.15 1s4gA4 GLN 2 HG2 0.01 0.13 -0.04 -0.04 2.40 2.47 1s4gA4 GLN 2 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 1s4gA4 GLN 2 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 1s4gA4 GLN 2 HE22 0.02 0.40 -0.37 -0.04 7.69 7.69 1s4gA4 GLU 3 H 0.01 -0.38 0.14 -0.55 8.60 7.83 1s4gA4 GLU 3 HA 0.01 0.22 0.40 -0.75 4.29 4.17 1s4gA4 GLU 3 HB2 0.01 0.06 0.06 -0.04 2.09 2.19 1s4gA4 GLU 3 HB3 0.01 0.18 -0.08 -0.04 1.99 2.06 1s4gA4 GLU 3 HG2 0.02 0.06 -0.13 -0.04 2.34 2.25 1s4gA4 GLU 3 HG3 0.02 0.09 -0.05 -0.04 2.34 2.36 1s4gA4 SER 4 H 0.02 -0.07 0.09 -0.55 8.46 7.95 1s4gA4 SER 4 HA 0.01 0.16 0.20 -0.75 4.49 4.11 1s4gA4 SER 4 HB2 0.02 0.04 0.18 -0.04 3.95 4.14 1s4gA4 SER 4 HB3 0.01 0.19 0.15 -0.04 3.93 4.24 1s4gA4 CYS 5 H 0.01 -0.08 0.11 -0.55 8.50 7.99 1s4gA4 CYS 5 HA 0.01 -0.05 0.35 -0.75 4.58 4.14 1s4gA4 CYS 5 HB2 0.00 0.10 -0.02 -0.04 2.97 3.01 1s4gA4 CYS 5 HB3 -0.00 0.16 0.30 -0.04 2.97 3.39 1s4gA4 LYS 6 H 0.02 -0.06 -0.16 -0.55 8.42 7.66 1s4gA4 LYS 6 HA 0.01 0.14 0.77 -0.75 4.32 4.49 1s4gA4 LYS 6 HB2 0.03 -0.02 0.17 -0.04 1.87 2.01 1s4gA4 LYS 6 HB3 0.05 -0.01 0.17 -0.04 1.79 1.96 1s4gA4 LYS 6 HG2 0.03 -0.07 -0.18 -0.04 1.46 1.19 1s4gA4 LYS 6 HG3 0.04 0.04 -0.01 -0.04 1.46 1.49 1s4gA4 LYS 6 HD2 0.07 0.01 0.01 -0.04 1.69 1.75 1s4gA4 LYS 6 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.56 1s4gA4 LYS 6 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1s4gA4 LYS 6 HE3 0.06 0.13 -0.05 -0.04 2.99 3.09 1s4gA4 GLY 7 H -0.01 0.75 0.04 -0.55 8.43 8.67 1s4gA4 GLY 7 HA2 -0.00 0.02 0.37 -0.51 4.01 3.88 1s4gA4 GLY 7 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 1s4gA4 ARG 8 H -0.00 0.11 0.11 -0.55 8.46 8.13 1s4gA4 ARG 8 HA -0.03 0.34 0.37 -0.75 4.34 4.26 1s4gA4 ARG 8 HB2 -0.03 0.02 0.35 -0.04 1.90 2.20 1s4gA4 ARG 8 HB3 -0.02 0.07 0.23 -0.04 1.80 2.04 1s4gA4 ARG 8 HG2 0.01 -0.16 0.20 -0.04 1.67 1.68 1s4gA4 ARG 8 HG3 0.01 -0.06 0.17 -0.04 1.67 1.75 1s4gA4 ARG 8 HD2 0.01 0.01 0.04 -0.04 3.22 3.25 1s4gA4 ARG 8 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.04 1s4gA4 CYS 9 H -0.01 0.44 -0.17 -0.55 8.50 8.21 1s4gA4 CYS 9 HA -0.00 -0.02 0.09 -0.75 4.58 3.89 1s4gA4 CYS 9 HB2 0.00 0.01 -0.01 -0.04 2.97 2.94 1s4gA4 CYS 9 HB3 0.00 -0.06 0.01 -0.04 2.97 2.88 1s4gA4 THR 10 H -0.01 0.15 -0.00 -0.55 8.28 7.87 1s4gA4 THR 10 HA -0.02 0.01 0.68 -0.75 4.39 4.31 1s4gA4 THR 10 HB -0.07 0.06 0.17 -0.04 4.32 4.43 1s4gA4 THR 10 HG23 -0.05 0.06 -0.10 -0.04 1.22 1.08 1s4gA4 GLU 11 H 0.01 0.05 -0.12 -0.55 8.60 7.99 1s4gA4 GLU 11 HA 0.01 0.21 0.64 -0.75 4.29 4.39 1s4gA4 GLU 11 HB2 0.02 -0.05 0.03 -0.04 2.09 2.04 1s4gA4 GLU 11 HB3 0.01 0.10 -0.02 -0.04 1.99 2.04 1s4gA4 GLU 11 HG2 0.01 0.08 -0.12 -0.04 2.34 2.27 1s4gA4 GLU 11 HG3 0.01 -0.21 -0.16 -0.04 2.34 1.93 1s4gA4 GLY 12 H 0.04 -0.05 0.06 -0.55 8.43 7.93 1s4gA4 GLY 12 HA2 0.05 0.15 0.50 -0.51 4.01 4.20 1s4gA4 GLY 12 HA3 0.07 -0.01 0.28 -0.51 4.01 3.84 1s4gA4 PHE 13 H 0.10 0.11 -0.13 -0.55 8.34 7.87 1s4gA4 PHE 13 HA -0.00 0.20 0.42 -0.75 4.62 4.49 1s4gA4 PHE 13 HB2 -0.01 0.23 -0.25 -0.04 3.15 3.09 1s4gA4 PHE 13 HB3 -0.01 -0.14 -0.12 -0.04 3.06 2.75 1s4gA4 PHE 13 HD2 -0.01 0.03 0.07 -0.04 7.28 7.33 1s4gA4 PHE 13 HE2 -0.01 0.07 0.04 -0.04 7.38 7.45 1s4gA4 PHE 13 HZ -0.00 0.07 0.03 -0.04 7.32 7.37 1s4gA4 ASN 14 H -1.66 0.16 0.09 -0.55 8.53 6.57 1s4gA4 ASN 14 HA -0.29 0.16 0.43 -0.75 4.76 4.30 1s4gA4 ASN 14 HB2 -0.51 0.05 0.10 -0.04 2.88 2.48 1s4gA4 ASN 14 HB3 -1.09 -0.08 0.13 -0.04 2.79 1.71 1s4gA4 ASN 14 HD21 -0.23 -0.04 -0.04 -0.04 7.03 6.67 1s4gA4 ASN 14 HD22 -0.11 0.03 -0.07 -0.04 7.74 7.55 1s4gA4 VAL 15 H -0.66 0.01 -0.07 -0.55 8.24 6.97 1s4gA4 VAL 15 HA -0.09 0.15 0.46 -0.75 4.13 3.89 1s4gA4 VAL 15 HB 0.26 -0.08 0.09 -0.04 2.12 2.35 1s4gA4 VAL 15 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 1s4gA4 VAL 15 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1s4gA4 ASP 16 H 0.22 -0.03 -0.12 -0.55 8.40 7.93 1s4gA4 ASP 16 HA 0.10 0.02 0.30 -0.75 4.63 4.29 1s4gA4 ASP 16 HB2 0.12 -0.15 -0.04 -0.04 2.71 2.59 1s4gA4 ASP 16 HB3 0.01 0.23 -0.17 -0.04 2.70 2.73 1s4gA4 LYS 17 H -0.01 0.31 0.10 -0.55 8.42 8.28 1s4gA4 LYS 17 HA -0.02 0.07 0.61 -0.75 4.32 4.23 1s4gA4 LYS 17 HB2 0.00 -0.01 -0.19 -0.04 1.87 1.62 1s4gA4 LYS 17 HB3 -0.00 0.05 0.16 -0.04 1.79 1.96 1s4gA4 LYS 17 HG2 -0.02 0.06 0.18 -0.04 1.46 1.64 1s4gA4 LYS 17 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1s4gA4 LYS 17 HD2 -0.00 0.00 0.00 -0.04 1.69 1.65 1s4gA4 LYS 17 HD3 -0.00 -0.07 0.06 -0.04 1.68 1.62 1s4gA4 LYS 17 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1s4gA4 LYS 17 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1s4gA4 LYS 18 H -0.05 0.54 0.11 -0.55 8.42 8.47 1s4gA4 LYS 18 HA -0.05 0.09 0.51 -0.75 4.32 4.11 1s4gA4 LYS 18 HB2 -0.10 0.05 0.17 -0.04 1.87 1.95 1s4gA4 LYS 18 HB3 -0.12 -0.20 0.14 -0.04 1.79 1.57 1s4gA4 LYS 18 HG2 -0.07 -0.02 0.14 -0.04 1.46 1.48 1s4gA4 LYS 18 HG3 -0.08 0.26 0.25 -0.04 1.46 1.85 1s4gA4 LYS 18 HD2 -0.12 0.00 0.08 -0.04 1.69 1.60 1s4gA4 LYS 18 HD3 -0.10 -0.13 0.10 -0.04 1.68 1.51 1s4gA4 LYS 18 HE2 -0.11 -0.06 -0.12 -0.04 2.99 2.66 1s4gA4 LYS 18 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.80 1s4gA4 CYS 19 H -0.07 0.10 -0.26 -0.55 8.50 7.72 1s4gA4 CYS 19 HA -0.07 -0.02 0.24 -0.75 4.58 3.97 1s4gA4 CYS 19 HB2 -0.10 0.24 -0.20 -0.04 2.97 2.86 1s4gA4 CYS 19 HB3 -0.11 0.12 -0.04 -0.04 2.97 2.90 1s4gA4 GLN 20 H -0.06 0.25 0.10 -0.55 8.47 8.21 1s4gA4 GLN 20 HA -0.04 0.19 0.58 -0.75 4.36 4.34 1s4gA4 GLN 20 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 1s4gA4 GLN 20 HB3 -0.02 -0.05 0.14 -0.04 2.02 2.05 1s4gA4 GLN 20 HG2 -0.02 0.05 0.11 -0.04 2.40 2.50 1s4gA4 GLN 20 HG3 -0.03 -0.03 -0.27 -0.04 2.39 2.02 1s4gA4 GLN 20 HE21 -0.01 0.20 0.16 -0.04 6.97 7.29 1s4gA4 GLN 20 HE22 0.00 -0.05 0.02 -0.04 7.69 7.62 1s4gA4 CYS 21 H -0.03 0.22 0.11 -0.55 8.50 8.25 1s4gA4 CYS 21 HA -0.09 0.07 0.04 -0.75 4.58 3.85 1s4gA4 CYS 21 HB2 -0.02 -0.01 0.11 -0.04 2.97 3.01 1s4gA4 CYS 21 HB3 0.01 0.04 0.02 -0.04 2.97 3.00 1s4gA4 ASP 22 H -0.01 0.02 -0.40 -0.55 8.40 7.46 1s4gA4 ASP 22 HA 0.10 0.08 0.44 -0.75 4.63 4.50 1s4gA4 ASP 22 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 1s4gA4 ASP 22 HB3 0.03 -0.02 0.06 -0.04 2.70 2.73 1s4gA4 GLU 23 H -0.08 0.36 -0.15 -0.55 8.60 8.18 1s4gA4 GLU 23 HA -0.03 0.00 0.31 -0.75 4.29 3.82 1s4gA4 GLU 23 HB2 -0.16 0.08 0.07 -0.04 2.09 2.05 1s4gA4 GLU 23 HB3 -0.10 -0.18 0.05 -0.04 1.99 1.72 1s4gA4 GLU 23 HG2 -0.03 0.01 0.31 -0.04 2.34 2.58 1s4gA4 GLU 23 HG3 -0.05 -0.01 0.17 -0.04 2.34 2.41 1s4gA4 LEU 24 H 0.00 0.12 0.16 -0.55 8.37 8.11 1s4gA4 LEU 24 HA 0.20 0.15 0.55 -0.75 4.35 4.49 1s4gA4 LEU 24 HB2 0.33 0.03 0.13 -0.04 1.64 2.09 1s4gA4 LEU 24 HB3 0.16 0.04 0.17 -0.04 1.64 1.97 1s4gA4 LEU 24 HG 0.16 0.05 -0.11 -0.04 1.64 1.69 1s4gA4 LEU 24 HD13 0.19 0.02 0.02 -0.04 0.93 1.12 1s4gA4 LEU 24 HD23 0.03 -0.05 -0.05 -0.04 0.89 0.79 1s4gA4 CYS 25 H -0.21 0.02 -0.23 -0.55 8.50 7.54 1s4gA4 CYS 25 HA -0.91 0.22 0.38 -0.75 4.58 3.52 1s4gA4 CYS 25 HB2 -0.18 -0.08 0.07 -0.04 2.97 2.74 1s4gA4 CYS 25 HB3 -0.18 0.01 -0.02 -0.04 2.97 2.74 1s4gA4 SER 26 H -0.54 0.37 -0.65 -0.55 8.46 7.09 1s4gA4 SER 26 HA -0.26 -0.29 0.58 -0.75 4.49 3.77 1s4gA4 SER 26 HB2 -1.10 0.26 -0.01 -0.04 3.95 3.06 1s4gA4 SER 26 HB3 -0.30 -0.09 0.07 -0.04 3.93 3.57 1s4gA4 TYR 27 H -0.64 0.33 -0.23 -0.55 8.29 7.19 1s4gA4 TYR 27 HA -0.01 0.12 0.62 -0.75 4.56 4.54 1s4gA4 TYR 27 HB2 0.08 -0.04 0.26 -0.04 3.06 3.33 1s4gA4 TYR 27 HB3 0.05 -0.03 0.08 -0.04 2.98 3.03 1s4gA4 TYR 27 HD2 0.03 -0.01 0.01 -0.04 7.15 7.14 1s4gA4 TYR 27 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.69 1s4gA4 TYR 28 H 0.15 0.20 0.19 -0.55 8.29 8.27 1s4gA4 TYR 28 HA 0.04 0.12 0.66 -0.75 4.56 4.63 1s4gA4 TYR 28 HB2 0.03 -0.00 0.10 -0.04 3.06 3.15 1s4gA4 TYR 28 HB3 0.06 -0.01 0.12 -0.04 2.98 3.11 1s4gA4 TYR 28 HD2 0.05 0.02 -0.05 -0.04 7.15 7.13 1s4gA4 TYR 28 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 1s4gA4 GLN 29 H 0.11 0.11 0.06 -0.55 8.47 8.21 1s4gA4 GLN 29 HA 0.01 -0.01 0.39 -0.75 4.36 3.99 1s4gA4 GLN 29 HB2 -0.01 -0.15 -0.09 -0.04 2.15 1.86 1s4gA4 GLN 29 HB3 -0.24 0.14 0.33 -0.04 2.02 2.21 1s4gA4 GLN 29 HG2 -0.03 0.01 0.11 -0.04 2.40 2.46 1s4gA4 GLN 29 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1s4gA4 GLN 29 HE21 -0.23 0.21 -0.12 -0.04 6.97 6.79 1s4gA4 GLN 29 HE22 -0.30 0.12 -0.14 -0.04 7.69 7.32 1s4gA4 SER 30 H -0.18 0.60 -0.68 -0.55 8.46 7.65 1s4gA4 SER 30 HA -0.09 0.14 0.06 -0.75 4.49 3.85 1s4gA4 SER 30 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 1s4gA4 SER 30 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1s4gA4 CYS 31 H -0.12 0.46 0.15 -0.55 8.50 8.45 1s4gA4 CYS 31 HA 0.11 0.21 0.48 -0.75 4.58 4.63 1s4gA4 CYS 31 HB2 -0.03 0.40 -0.04 -0.04 2.97 3.26 1s4gA4 CYS 31 HB3 0.00 -0.02 0.03 -0.04 2.97 2.94 1s4gA4 CYS 32 H -0.10 0.03 -0.09 -0.55 8.50 7.79 1s4gA4 CYS 32 HA -0.06 0.02 0.14 -0.75 4.58 3.92 1s4gA4 CYS 32 HB2 -0.11 -0.07 -0.05 -0.04 2.97 2.71 1s4gA4 CYS 32 HB3 -0.08 0.15 0.09 -0.04 2.97 3.09 1s4gA4 THR 33 H -0.04 0.11 0.01 -0.55 8.28 7.82 1s4gA4 THR 33 HA -0.02 -0.02 0.37 -0.75 4.39 3.96 1s4gA4 THR 33 HB -0.00 0.16 0.19 -0.04 4.32 4.62 1s4gA4 THR 33 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.12 1s4gA4 ASP 34 H -0.00 0.60 -0.46 -0.55 8.40 7.99 1s4gA4 ASP 34 HA 0.01 -0.06 0.52 -0.75 4.63 4.35 1s4gA4 ASP 34 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1s4gA4 ASP 34 HB3 0.03 0.34 0.13 -0.04 2.70 3.16 1s4gA4 TYR 35 H 0.12 0.36 0.04 -0.55 8.29 8.26 1s4gA4 TYR 35 HA -0.07 0.02 0.10 -0.75 4.56 3.86 1s4gA4 TYR 35 HB2 -0.02 -0.15 -0.09 -0.04 3.06 2.76 1s4gA4 TYR 35 HB3 -0.04 0.11 0.05 -0.04 2.98 3.06 1s4gA4 TYR 35 HD2 -0.01 -0.08 -0.28 -0.04 7.15 6.74 1s4gA4 TYR 35 HE2 0.15 -0.12 -0.39 -0.04 6.85 6.46 1s4gA4 THR 36 H -0.13 0.62 0.30 -0.55 8.28 8.52 1s4gA4 THR 36 HA -0.14 0.03 0.11 -0.75 4.39 3.63 1s4gA4 THR 36 HB -0.18 -0.02 0.13 -0.04 4.32 4.20 1s4gA4 THR 36 HG23 -0.11 -0.05 -0.06 -0.04 1.22 0.96 1s4gA4 ALA 37 H -0.52 0.20 -0.09 -0.55 8.40 7.44 1s4gA4 ALA 37 HA -0.34 -0.07 0.52 -0.75 4.34 3.70 1s4gA4 ALA 37 HB3 -0.90 -0.01 -0.02 -0.04 1.41 0.45 1s4gA4 GLU 38 H -0.22 0.03 0.14 -0.55 8.60 8.00 1s4gA4 GLU 38 HA -0.08 -0.03 0.38 -0.75 4.29 3.80 1s4gA4 GLU 38 HB2 -0.02 0.24 -0.10 -0.04 2.09 2.16 1s4gA4 GLU 38 HB3 0.07 -0.14 0.09 -0.04 1.99 1.97 1s4gA4 GLU 38 HG2 0.02 -0.08 -0.19 -0.04 2.34 2.05 1s4gA4 GLU 38 HG3 0.10 0.01 -0.08 -0.04 2.34 2.33 1s4gA4 CYS 39 H 0.03 -0.08 0.20 -0.55 8.50 8.10 1s4gA4 CYS 39 HA 0.10 0.22 0.74 -0.75 4.58 4.88 1s4gA4 CYS 39 HB2 -0.02 0.02 0.10 -0.04 2.97 3.02 1s4gA4 CYS 39 HB3 0.02 -0.14 0.23 -0.04 2.97 3.04 1s4gA4 LYS 40 H 0.09 -0.12 0.16 -0.55 8.42 8.00 1s4gA4 LYS 40 HA 0.08 0.03 0.31 -0.75 4.32 3.99 1s4gA4 LYS 40 HB2 0.06 0.10 0.07 -0.04 1.87 2.07 1s4gA4 LYS 40 HB3 0.06 -0.10 0.15 -0.04 1.79 1.86 1s4gA4 LYS 40 HG2 0.08 -0.16 0.12 -0.04 1.46 1.46 1s4gA4 LYS 40 HG3 0.12 0.13 -0.08 -0.04 1.46 1.59 1s4gA4 LYS 40 HD2 0.04 0.07 -0.00 -0.04 1.69 1.77 1s4gA4 LYS 40 HD3 0.04 -0.06 0.04 -0.04 1.68 1.66 1s4gA4 LYS 40 HE2 0.05 0.03 -0.02 -0.04 2.99 3.02 1s4gA4 LYS 40 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1s4gA4 PRO 41 HA -0.12 0.06 0.17 -0.51 4.44 4.05 1s4gA4 PRO 41 HB2 -0.00 -0.02 -0.14 -0.04 2.28 2.08 1s4gA4 PRO 41 HB3 -0.04 0.09 -0.28 -0.04 2.02 1.74 1s4gA4 PRO 41 HG2 0.01 -0.03 0.05 -0.04 2.03 2.02 1s4gA4 PRO 41 HG3 -0.01 0.24 0.09 -0.04 2.03 2.31 1s4gA4 PRO 41 HD2 0.04 0.01 0.18 -0.04 3.68 3.88 1s4gA4 PRO 41 HD3 0.05 0.13 0.20 -0.04 3.65 3.98 1s4gA4 GLN 42 H -0.07 -0.18 -0.05 -0.55 8.47 7.63 1s4gA4 GLN 42 HA 0.02 0.19 0.61 -0.75 4.36 4.42 1s4gA4 GLN 42 HB2 0.20 0.20 -0.17 -0.04 2.15 2.34 1s4gA4 GLN 42 HB3 0.18 -0.16 0.12 -0.04 2.02 2.11 1s4gA4 GLN 42 HG2 -0.03 -0.02 -0.18 -0.04 2.40 2.12 1s4gA4 GLN 42 HG3 -0.02 0.03 0.02 -0.04 2.39 2.38 1s4gA4 GLN 42 HE21 -0.12 -0.05 -0.01 -0.04 6.97 6.75 1s4gA4 GLN 42 HE22 -1.11 -0.02 -0.02 -0.04 7.69 6.51 1s4gA4 VAL 43 H -0.02 -0.03 0.20 -0.55 8.24 7.83 1s4gA4 VAL 43 HA -0.01 0.20 0.59 -0.75 4.13 4.16 1s4gA4 VAL 43 HB -0.02 -0.22 0.26 -0.04 2.12 2.11 1s4gA4 VAL 43 HG13 0.00 0.02 -0.06 -0.04 0.97 0.88 1s4gA4 VAL 43 HG23 0.06 0.02 0.11 -0.04 0.95 1.10 1s4gA4 THR 44 H -0.07 -0.25 0.07 -0.55 8.28 7.48 1s4gA4 THR 44 HA -0.03 0.25 0.53 -0.75 4.39 4.38 1s4gA4 THR 44 HB -0.03 -0.14 0.08 -0.04 4.32 4.18 1s4gA4 THR 44 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1s4gA4 ARG 45 H -0.08 0.01 0.13 -0.55 8.46 7.96 1s4gA4 ARG 45 HA -0.06 0.18 0.67 -0.75 4.34 4.37 1s4gA4 ARG 45 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.86 1s4gA4 ARG 45 HB3 -0.11 -0.09 -0.03 -0.04 1.80 1.54 1s4gA4 ARG 45 HG2 -0.13 0.26 -0.16 -0.04 1.67 1.60 1s4gA4 ARG 45 HG3 -0.05 -0.07 0.11 -0.04 1.67 1.62 1s4gA4 ARG 45 HD2 -0.03 0.20 0.06 -0.04 3.22 3.42 1s4gA4 ARG 45 HD3 -0.02 -0.11 0.03 -0.04 3.22 3.07 1s4gA4 GLY 46 H -0.23 -0.30 -0.04 -0.55 8.43 7.31 1s4gA4 GLY 46 HA2 -0.69 -0.17 0.43 -0.51 4.01 3.07 1s4gA4 GLY 46 HA3 -0.91 0.46 0.55 -0.51 4.01 3.60 1s4gA4 ASP 47 H -0.27 0.09 0.26 -0.55 8.40 7.93 1s4gA4 ASP 47 HA -0.03 0.26 0.60 -0.75 4.63 4.71 1s4gA4 ASP 47 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 1s4gA4 ASP 47 HB3 -0.11 0.21 -0.28 -0.04 2.70 2.48 1s4gA4 VAL 48 H 0.07 0.22 0.02 -0.55 8.24 8.00 1s4gA4 VAL 48 HA 0.07 0.05 0.37 -0.75 4.13 3.87 1s4gA4 VAL 48 HB 0.09 0.10 0.12 -0.04 2.12 2.39 1s4gA4 VAL 48 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 1s4gA4 VAL 48 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1s4gA4 PHE 49 H 0.31 0.53 0.10 -0.55 8.34 8.73 1s4gA4 PHE 49 HA 0.05 -0.02 0.44 -0.75 4.62 4.33 1s4gA4 PHE 49 HB2 0.09 -0.02 0.12 -0.04 3.15 3.29 1s4gA4 PHE 49 HB3 0.26 0.02 0.10 -0.04 3.06 3.40 1s4gA4 PHE 49 HD2 0.06 0.01 -0.04 -0.04 7.28 7.27 1s4gA4 PHE 49 HE2 -0.05 0.00 -0.10 -0.04 7.38 7.20 1s4gA4 PHE 49 HZ -0.05 -0.02 -0.07 -0.04 7.32 7.14 1s4gA4 THR 50 H 0.00 0.13 0.27 -0.55 8.28 8.13 1s4gA4 THR 50 HA -0.13 0.04 0.35 -0.75 4.39 3.90 1s4gA4 THR 50 HB -0.58 -0.00 0.19 -0.04 4.32 3.89 1s4gA4 THR 50 HG23 -0.22 0.01 0.07 -0.04 1.22 1.04 1s4gA4 MET 51 H 0.01 0.30 -0.16 -0.55 8.47 8.07 1s4gA4 MET 51 HA 0.03 0.27 0.18 -0.75 4.52 4.25 1s4gA4 MET 51 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 1s4gA4 MET 51 HB3 0.06 -0.20 -0.05 -0.04 2.03 1.80 1s4gA4 MET 51 HG2 0.03 0.06 0.12 -0.04 2.63 2.80 1s4gA4 MET 51 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 1s4gA4 MET 51 HE3 0.02 0.00 0.03 -0.04 2.10 2.11