============================================================================= 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 4.010 4.587 -5.425 -99.200 -91.000 TYR 27 0.840 2.409 -10.757 -0.848 -99.200 -91.000 TYR 28 0.840 -5.344 -8.463 5.629 -99.200 -91.000 TYR 35 0.840 -8.000 -4.679 -0.551 -99.200 -91.000 PHE 49 1.000 -11.983 -7.099 6.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA1 ASP 1 HA -0.04 -0.10 0.32 -0.75 4.63 4.06 1s4gA1 ASP 1 HB2 -0.00 0.04 0.25 -0.04 2.71 2.95 1s4gA1 ASP 1 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 1s4gA1 GLN 2 H 0.02 0.17 0.20 -0.55 8.47 8.32 1s4gA1 GLN 2 HA 0.01 0.09 0.35 -0.75 4.36 4.06 1s4gA1 GLN 2 HB2 0.09 -0.11 0.16 -0.04 2.15 2.24 1s4gA1 GLN 2 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 1s4gA1 GLN 2 HG2 0.03 0.00 0.05 -0.04 2.40 2.44 1s4gA1 GLN 2 HG3 0.05 0.10 0.17 -0.04 2.39 2.66 1s4gA1 GLN 2 HE21 0.19 0.42 0.19 -0.04 6.97 7.73 1s4gA1 GLN 2 HE22 0.26 -0.07 0.07 -0.04 7.69 7.90 1s4gA1 GLU 3 H 0.03 -0.03 0.03 -0.55 8.60 8.08 1s4gA1 GLU 3 HA 0.01 0.08 0.49 -0.75 4.29 4.12 1s4gA1 GLU 3 HB2 0.00 0.06 -0.02 -0.04 2.09 2.08 1s4gA1 GLU 3 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1s4gA1 GLU 3 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1s4gA1 GLU 3 HG3 0.08 -0.02 0.10 -0.04 2.34 2.46 1s4gA1 SER 4 H -0.02 0.16 -0.09 -0.55 8.46 7.97 1s4gA1 SER 4 HA -0.01 0.16 0.41 -0.75 4.49 4.29 1s4gA1 SER 4 HB2 -0.03 -0.08 -0.10 -0.04 3.95 3.71 1s4gA1 SER 4 HB3 -0.01 0.03 0.00 -0.04 3.93 3.91 1s4gA1 CYS 5 H -0.01 0.14 0.06 -0.55 8.50 8.14 1s4gA1 CYS 5 HA -0.03 0.12 0.40 -0.75 4.58 4.32 1s4gA1 CYS 5 HB2 0.00 0.05 0.14 -0.04 2.97 3.12 1s4gA1 CYS 5 HB3 0.02 -0.04 0.22 -0.04 2.97 3.13 1s4gA1 LYS 6 H -0.13 0.61 0.46 -0.55 8.42 8.81 1s4gA1 LYS 6 HA -0.47 0.29 0.54 -0.75 4.32 3.93 1s4gA1 LYS 6 HB2 -0.81 -0.02 0.01 -0.04 1.87 1.00 1s4gA1 LYS 6 HB3 -0.20 0.04 -0.39 -0.04 1.79 1.20 1s4gA1 LYS 6 HG2 -0.19 0.16 -0.03 -0.04 1.46 1.35 1s4gA1 LYS 6 HG3 -0.37 -0.10 -0.24 -0.04 1.46 0.71 1s4gA1 LYS 6 HD2 -0.14 0.07 -0.06 -0.04 1.69 1.52 1s4gA1 LYS 6 HD3 -0.09 0.00 -0.10 -0.04 1.68 1.45 1s4gA1 LYS 6 HE2 -0.12 -0.02 -0.04 -0.04 2.99 2.77 1s4gA1 LYS 6 HE3 -0.06 0.05 -0.03 -0.04 2.99 2.92 1s4gA1 GLY 7 H -2.23 0.20 -0.01 -0.55 8.43 5.84 1s4gA1 GLY 7 HA2 -0.28 0.21 0.22 -0.51 4.01 3.65 1s4gA1 GLY 7 HA3 -0.23 -0.06 0.58 -0.51 4.01 3.79 1s4gA1 ARG 8 H -0.07 0.16 0.24 -0.55 8.46 8.24 1s4gA1 ARG 8 HA 0.04 0.03 0.37 -0.75 4.34 4.02 1s4gA1 ARG 8 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 1s4gA1 ARG 8 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 1s4gA1 ARG 8 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1s4gA1 ARG 8 HG3 -0.00 0.10 0.14 -0.04 1.67 1.87 1s4gA1 ARG 8 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 1s4gA1 ARG 8 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 1s4gA1 CYS 9 H -0.03 0.18 -0.25 -0.55 8.50 7.85 1s4gA1 CYS 9 HA 0.04 -0.00 0.49 -0.75 4.58 4.36 1s4gA1 CYS 9 HB2 0.00 0.03 0.01 -0.04 2.97 2.97 1s4gA1 CYS 9 HB3 -0.03 0.04 -0.24 -0.04 2.97 2.70 1s4gA1 THR 10 H 0.10 0.13 0.12 -0.55 8.28 8.08 1s4gA1 THR 10 HA 0.36 0.14 0.30 -0.75 4.39 4.43 1s4gA1 THR 10 HB 0.06 -0.06 0.07 -0.04 4.32 4.35 1s4gA1 THR 10 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.10 1s4gA1 GLU 11 H 0.09 -0.02 -0.10 -0.55 8.60 8.02 1s4gA1 GLU 11 HA 0.05 0.06 0.20 -0.75 4.29 3.84 1s4gA1 GLU 11 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 1s4gA1 GLU 11 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 1s4gA1 GLU 11 HG2 0.03 0.04 0.03 -0.04 2.34 2.39 1s4gA1 GLU 11 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1s4gA1 GLY 12 H 0.11 0.11 -0.20 -0.55 8.43 7.90 1s4gA1 GLY 12 HA2 0.07 0.05 0.45 -0.51 4.01 4.07 1s4gA1 GLY 12 HA3 0.07 -0.03 0.38 -0.51 4.01 3.92 1s4gA1 PHE 13 H 0.25 0.52 -0.45 -0.55 8.34 8.10 1s4gA1 PHE 13 HA 0.00 0.03 0.22 -0.75 4.62 4.12 1s4gA1 PHE 13 HB2 0.00 -0.05 0.23 -0.04 3.15 3.29 1s4gA1 PHE 13 HB3 0.00 0.07 -0.11 -0.04 3.06 2.98 1s4gA1 PHE 13 HD2 0.00 0.05 -0.03 -0.04 7.28 7.27 1s4gA1 PHE 13 HE2 0.00 0.10 -0.09 -0.04 7.38 7.35 1s4gA1 PHE 13 HZ 0.00 0.05 -0.14 -0.04 7.32 7.19 1s4gA1 ASN 14 H -0.25 0.26 0.19 -0.55 8.53 8.17 1s4gA1 ASN 14 HA -0.40 0.13 0.64 -0.75 4.76 4.38 1s4gA1 ASN 14 HB2 -0.10 0.09 -0.14 -0.04 2.88 2.69 1s4gA1 ASN 14 HB3 -0.11 -0.00 0.00 -0.04 2.79 2.64 1s4gA1 ASN 14 HD21 -0.13 0.13 0.13 -0.04 7.03 7.13 1s4gA1 ASN 14 HD22 -0.09 -0.01 0.07 -0.04 7.74 7.66 1s4gA1 VAL 15 H -0.28 0.11 0.09 -0.55 8.24 7.61 1s4gA1 VAL 15 HA -0.16 -0.02 0.38 -0.75 4.13 3.58 1s4gA1 VAL 15 HB -0.11 0.19 0.38 -0.04 2.12 2.54 1s4gA1 VAL 15 HG13 -0.03 -0.01 -0.00 -0.04 0.97 0.89 1s4gA1 VAL 15 HG23 -0.08 -0.01 -0.09 -0.04 0.95 0.73 1s4gA1 ASP 16 H -0.17 0.08 0.01 -0.55 8.40 7.77 1s4gA1 ASP 16 HA -0.10 0.20 0.08 -0.75 4.63 4.04 1s4gA1 ASP 16 HB2 -0.11 -0.01 0.03 -0.04 2.71 2.58 1s4gA1 ASP 16 HB3 -0.04 -0.03 0.15 -0.04 2.70 2.74 1s4gA1 LYS 17 H 0.15 0.69 0.12 -0.55 8.42 8.82 1s4gA1 LYS 17 HA 0.07 -0.02 0.78 -0.75 4.32 4.39 1s4gA1 LYS 17 HB2 0.07 0.23 0.22 -0.04 1.87 2.35 1s4gA1 LYS 17 HB3 0.05 -0.13 0.05 -0.04 1.79 1.73 1s4gA1 LYS 17 HG2 0.18 0.11 0.18 -0.04 1.46 1.88 1s4gA1 LYS 17 HG3 0.14 0.08 0.14 -0.04 1.46 1.78 1s4gA1 LYS 17 HD2 0.05 -0.10 0.06 -0.04 1.69 1.66 1s4gA1 LYS 17 HD3 0.08 -0.05 0.12 -0.04 1.68 1.79 1s4gA1 LYS 17 HE2 0.04 -0.10 0.07 -0.04 2.99 2.97 1s4gA1 LYS 17 HE3 0.04 -0.11 0.06 -0.04 2.99 2.94 1s4gA1 LYS 18 H 0.08 0.13 -0.06 -0.55 8.42 8.01 1s4gA1 LYS 18 HA 0.11 0.19 -0.27 -0.75 4.32 3.59 1s4gA1 LYS 18 HB2 0.04 -0.12 0.06 -0.04 1.87 1.81 1s4gA1 LYS 18 HB3 0.04 -0.07 -0.03 -0.04 1.79 1.68 1s4gA1 LYS 18 HG2 0.11 0.24 -0.22 -0.04 1.46 1.55 1s4gA1 LYS 18 HG3 0.07 0.10 -0.09 -0.04 1.46 1.50 1s4gA1 LYS 18 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1s4gA1 LYS 18 HD3 0.04 -0.05 0.03 -0.04 1.68 1.65 1s4gA1 LYS 18 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1s4gA1 LYS 18 HE3 0.03 -0.04 0.02 -0.04 2.99 2.95 1s4gA1 CYS 19 H 0.06 0.71 -0.08 -0.55 8.50 8.64 1s4gA1 CYS 19 HA 0.02 -0.08 0.53 -0.75 4.58 4.29 1s4gA1 CYS 19 HB2 0.13 -0.09 -0.52 -0.04 2.97 2.45 1s4gA1 CYS 19 HB3 0.08 0.09 -0.80 -0.04 2.97 2.30 1s4gA1 GLN 20 H -0.04 -0.09 -0.16 -0.55 8.47 7.63 1s4gA1 GLN 20 HA 0.05 0.29 0.80 -0.75 4.36 4.75 1s4gA1 GLN 20 HB2 -0.08 0.18 0.05 -0.04 2.15 2.26 1s4gA1 GLN 20 HB3 -0.14 -0.22 0.07 -0.04 2.02 1.69 1s4gA1 GLN 20 HG2 -0.01 -0.06 -0.15 -0.04 2.40 2.14 1s4gA1 GLN 20 HG3 0.11 0.10 0.09 -0.04 2.39 2.64 1s4gA1 GLN 20 HE21 0.10 0.00 0.02 -0.04 6.97 7.05 1s4gA1 GLN 20 HE22 0.15 0.01 0.03 -0.04 7.69 7.83 1s4gA1 CYS 21 H -0.07 -0.05 -0.05 -0.55 8.50 7.78 1s4gA1 CYS 21 HA -0.06 0.08 0.37 -0.75 4.58 4.22 1s4gA1 CYS 21 HB2 -0.03 0.23 -0.03 -0.04 2.97 3.10 1s4gA1 CYS 21 HB3 -0.05 -0.10 0.04 -0.04 2.97 2.82 1s4gA1 ASP 22 H -0.08 0.16 0.10 -0.55 8.40 8.03 1s4gA1 ASP 22 HA -0.20 0.15 0.42 -0.75 4.63 4.25 1s4gA1 ASP 22 HB2 -0.05 -0.00 0.25 -0.04 2.71 2.87 1s4gA1 ASP 22 HB3 -0.00 0.06 0.11 -0.04 2.70 2.82 1s4gA1 GLU 23 H -0.05 0.21 0.16 -0.55 8.60 8.37 1s4gA1 GLU 23 HA -0.04 0.24 0.54 -0.75 4.29 4.29 1s4gA1 GLU 23 HB2 -0.06 0.02 0.06 -0.04 2.09 2.07 1s4gA1 GLU 23 HB3 -0.03 0.06 0.15 -0.04 1.99 2.12 1s4gA1 GLU 23 HG2 -0.07 0.24 0.19 -0.04 2.34 2.67 1s4gA1 GLU 23 HG3 -0.11 0.34 0.21 -0.04 2.34 2.74 1s4gA1 LEU 24 H -0.12 0.43 0.40 -0.55 8.37 8.53 1s4gA1 LEU 24 HA 0.17 0.08 0.45 -0.75 4.35 4.29 1s4gA1 LEU 24 HB2 0.06 0.20 0.10 -0.04 1.64 1.95 1s4gA1 LEU 24 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 1s4gA1 LEU 24 HG 0.07 -0.00 -0.25 -0.04 1.64 1.42 1s4gA1 LEU 24 HD13 0.14 -0.00 0.05 -0.04 0.93 1.08 1s4gA1 LEU 24 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1s4gA1 CYS 25 H -0.00 0.15 0.20 -0.55 8.50 8.29 1s4gA1 CYS 25 HA 0.19 0.22 0.31 -0.75 4.58 4.54 1s4gA1 CYS 25 HB2 0.03 -0.05 0.09 -0.04 2.97 3.01 1s4gA1 CYS 25 HB3 0.07 0.13 -0.23 -0.04 2.97 2.91 1s4gA1 SER 26 H -0.30 0.25 -0.18 -0.55 8.46 7.68 1s4gA1 SER 26 HA -0.27 -0.19 0.48 -0.75 4.49 3.76 1s4gA1 SER 26 HB2 -0.47 0.06 -0.03 -0.04 3.95 3.46 1s4gA1 SER 26 HB3 -0.34 0.18 0.29 -0.04 3.93 4.02 1s4gA1 TYR 27 H -0.60 0.22 -0.39 -0.55 8.29 6.97 1s4gA1 TYR 27 HA 0.01 0.13 0.56 -0.75 4.56 4.50 1s4gA1 TYR 27 HB2 0.06 0.05 0.07 -0.04 3.06 3.20 1s4gA1 TYR 27 HB3 0.03 -0.01 0.03 -0.04 2.98 2.99 1s4gA1 TYR 27 HD2 0.01 0.07 -0.05 -0.04 7.15 7.14 1s4gA1 TYR 27 HE2 -0.00 0.01 -0.13 -0.04 6.85 6.69 1s4gA1 TYR 28 H 0.18 0.42 -0.03 -0.55 8.29 8.31 1s4gA1 TYR 28 HA 0.07 0.04 0.53 -0.75 4.56 4.44 1s4gA1 TYR 28 HB2 0.08 -0.02 0.01 -0.04 3.06 3.08 1s4gA1 TYR 28 HB3 0.05 -0.08 0.01 -0.04 2.98 2.91 1s4gA1 TYR 28 HD2 0.08 -0.03 -0.02 -0.04 7.15 7.13 1s4gA1 TYR 28 HE2 0.05 0.00 -0.04 -0.04 6.85 6.81 1s4gA1 GLN 29 H -0.04 0.39 0.08 -0.55 8.47 8.35 1s4gA1 GLN 29 HA -0.10 -0.05 0.27 -0.75 4.36 3.72 1s4gA1 GLN 29 HB2 -0.21 -0.14 0.03 -0.04 2.15 1.79 1s4gA1 GLN 29 HB3 -0.18 0.11 0.42 -0.04 2.02 2.33 1s4gA1 GLN 29 HG2 -0.15 0.00 -0.02 -0.04 2.40 2.19 1s4gA1 GLN 29 HG3 -0.05 0.01 0.05 -0.04 2.39 2.36 1s4gA1 GLN 29 HE21 -0.02 -0.10 -0.15 -0.04 6.97 6.66 1s4gA1 GLN 29 HE22 0.16 0.24 -0.27 -0.04 7.69 7.78 1s4gA1 SER 30 H -0.44 0.25 0.12 -0.55 8.46 7.84 1s4gA1 SER 30 HA -0.25 0.12 0.35 -0.75 4.49 3.96 1s4gA1 SER 30 HB2 -0.27 -0.08 -0.16 -0.04 3.95 3.40 1s4gA1 SER 30 HB3 -0.21 -0.01 -0.11 -0.04 3.93 3.56 1s4gA1 CYS 31 H -0.27 0.08 -0.09 -0.55 8.50 7.68 1s4gA1 CYS 31 HA -0.39 0.10 0.71 -0.75 4.58 4.24 1s4gA1 CYS 31 HB2 0.03 -0.03 -0.02 -0.04 2.97 2.91 1s4gA1 CYS 31 HB3 -0.13 0.03 0.01 -0.04 2.97 2.84 1s4gA1 CYS 32 H -0.15 0.13 0.16 -0.55 8.50 8.09 1s4gA1 CYS 32 HA -0.06 0.10 0.31 -0.75 4.58 4.18 1s4gA1 CYS 32 HB2 -0.10 0.08 0.20 -0.04 2.97 3.11 1s4gA1 CYS 32 HB3 -0.08 0.04 0.14 -0.04 2.97 3.03 1s4gA1 THR 33 H -0.03 0.21 0.22 -0.55 8.28 8.13 1s4gA1 THR 33 HA -0.02 0.05 0.28 -0.75 4.39 3.95 1s4gA1 THR 33 HB -0.02 -0.01 0.16 -0.04 4.32 4.41 1s4gA1 THR 33 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.13 1s4gA1 ASP 34 H -0.06 0.51 -0.27 -0.55 8.40 8.03 1s4gA1 ASP 34 HA -0.04 0.08 0.60 -0.75 4.63 4.52 1s4gA1 ASP 34 HB2 -0.16 0.09 -0.42 -0.04 2.71 2.18 1s4gA1 ASP 34 HB3 -0.36 -0.06 -0.53 -0.04 2.70 1.71 1s4gA1 TYR 35 H -0.12 0.35 0.11 -0.55 8.29 8.08 1s4gA1 TYR 35 HA -0.03 0.03 0.85 -0.75 4.56 4.67 1s4gA1 TYR 35 HB2 -0.03 -0.07 0.08 -0.04 3.06 3.00 1s4gA1 TYR 35 HB3 -0.03 0.07 0.12 -0.04 2.98 3.10 1s4gA1 TYR 35 HD2 -0.04 -0.12 0.00 -0.04 7.15 6.95 1s4gA1 TYR 35 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.75 1s4gA1 THR 36 H 0.09 0.07 0.11 -0.55 8.28 7.99 1s4gA1 THR 36 HA 0.04 0.15 0.44 -0.75 4.39 4.27 1s4gA1 THR 36 HB 0.02 0.04 0.04 -0.04 4.32 4.38 1s4gA1 THR 36 HG23 0.03 0.03 -0.02 -0.04 1.22 1.21 1s4gA1 ALA 37 H 0.02 0.02 0.12 -0.55 8.40 8.02 1s4gA1 ALA 37 HA 0.03 0.19 0.50 -0.75 4.34 4.31 1s4gA1 ALA 37 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 1s4gA1 GLU 38 H -0.00 0.09 0.10 -0.55 8.60 8.24 1s4gA1 GLU 38 HA 0.03 -0.06 0.63 -0.75 4.29 4.14 1s4gA1 GLU 38 HB2 -0.00 0.04 -0.03 -0.04 2.09 2.06 1s4gA1 GLU 38 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.94 1s4gA1 GLU 38 HG2 -0.07 0.05 -0.47 -0.04 2.34 1.81 1s4gA1 GLU 38 HG3 -0.04 0.05 -0.11 -0.04 2.34 2.20 1s4gA1 CYS 39 H 0.02 0.11 -0.23 -0.55 8.50 7.86 1s4gA1 CYS 39 HA 0.17 0.09 0.56 -0.75 4.58 4.65 1s4gA1 CYS 39 HB2 0.05 0.01 0.01 -0.04 2.97 3.00 1s4gA1 CYS 39 HB3 0.03 0.02 0.05 -0.04 2.97 3.03 1s4gA1 LYS 40 H -0.22 0.45 0.15 -0.55 8.42 8.25 1s4gA1 LYS 40 HA -0.12 0.10 0.47 -0.75 4.32 4.01 1s4gA1 LYS 40 HB2 -0.11 0.02 -0.33 -0.04 1.87 1.41 1s4gA1 LYS 40 HB3 -0.21 -0.05 -0.24 -0.04 1.79 1.25 1s4gA1 LYS 40 HG2 -0.24 0.20 -0.12 -0.04 1.46 1.25 1s4gA1 LYS 40 HG3 -0.12 -0.02 0.02 -0.04 1.46 1.30 1s4gA1 LYS 40 HD2 -0.08 -0.02 -0.04 -0.04 1.69 1.51 1s4gA1 LYS 40 HD3 -0.09 -0.09 -0.10 -0.04 1.68 1.35 1s4gA1 LYS 40 HE2 -0.13 0.10 -0.02 -0.04 2.99 2.90 1s4gA1 LYS 40 HE3 -0.08 -0.08 -0.04 -0.04 2.99 2.74 1s4gA1 PRO 41 HA -0.72 0.06 0.51 -0.51 4.44 3.77 1s4gA1 PRO 41 HB2 -0.88 0.00 0.08 -0.04 2.28 1.44 1s4gA1 PRO 41 HB3 -1.64 0.10 0.01 -0.04 2.02 0.45 1s4gA1 PRO 41 HG2 -0.65 0.03 0.06 -0.04 2.03 1.42 1s4gA1 PRO 41 HG3 -0.48 0.07 0.07 -0.04 2.03 1.65 1s4gA1 PRO 41 HD2 -0.23 0.10 0.18 -0.04 3.68 3.68 1s4gA1 PRO 41 HD3 -0.00 0.10 0.10 -0.04 3.65 3.82 1s4gA1 GLN 42 H -0.65 0.11 0.28 -0.55 8.47 7.65 1s4gA1 GLN 42 HA -0.17 0.14 0.79 -0.75 4.36 4.37 1s4gA1 GLN 42 HB2 -0.03 -0.03 0.28 -0.04 2.15 2.33 1s4gA1 GLN 42 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1s4gA1 GLN 42 HG2 -0.16 0.01 0.04 -0.04 2.40 2.25 1s4gA1 GLN 42 HG3 -0.43 0.28 0.01 -0.04 2.39 2.22 1s4gA1 GLN 42 HE21 -0.08 0.10 0.08 -0.04 6.97 7.03 1s4gA1 GLN 42 HE22 0.00 -0.36 0.18 -0.04 7.69 7.47 1s4gA1 VAL 43 H 0.11 0.11 0.20 -0.55 8.24 8.10 1s4gA1 VAL 43 HA 0.07 0.14 0.78 -0.75 4.13 4.35 1s4gA1 VAL 43 HB 0.07 -0.08 0.05 -0.04 2.12 2.13 1s4gA1 VAL 43 HG13 0.05 0.01 -0.01 -0.04 0.97 0.99 1s4gA1 VAL 43 HG23 0.15 0.03 -0.01 -0.04 0.95 1.07 1s4gA1 THR 44 H 0.10 0.11 0.13 -0.55 8.28 8.07 1s4gA1 THR 44 HA 0.31 0.25 0.58 -0.75 4.39 4.78 1s4gA1 THR 44 HB 0.14 0.03 0.03 -0.04 4.32 4.48 1s4gA1 THR 44 HG23 0.05 0.01 0.00 -0.04 1.22 1.23 1s4gA1 ARG 45 H 0.06 0.02 -0.02 -0.55 8.46 7.97 1s4gA1 ARG 45 HA 0.03 0.02 0.35 -0.75 4.34 3.99 1s4gA1 ARG 45 HB2 0.02 0.00 -0.16 -0.04 1.90 1.73 1s4gA1 ARG 45 HB3 0.02 0.13 0.21 -0.04 1.80 2.11 1s4gA1 ARG 45 HG2 -0.00 -0.06 -0.12 -0.04 1.67 1.45 1s4gA1 ARG 45 HG3 0.00 -0.01 0.01 -0.04 1.67 1.64 1s4gA1 ARG 45 HD2 -0.02 0.00 -0.04 -0.04 3.22 3.12 1s4gA1 ARG 45 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.12 1s4gA1 GLY 46 H 0.03 0.69 -0.01 -0.55 8.43 8.59 1s4gA1 GLY 46 HA2 0.00 -0.04 0.20 -0.51 4.01 3.67 1s4gA1 GLY 46 HA3 0.00 0.07 0.44 -0.51 4.01 4.01 1s4gA1 ASP 47 H 0.00 0.11 0.07 -0.55 8.40 8.03 1s4gA1 ASP 47 HA -0.00 0.07 0.46 -0.75 4.63 4.40 1s4gA1 ASP 47 HB2 -0.00 0.02 0.08 -0.04 2.71 2.76 1s4gA1 ASP 47 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 1s4gA1 VAL 48 H 0.00 0.13 0.14 -0.55 8.24 7.97 1s4gA1 VAL 48 HA 0.02 0.02 0.43 -0.75 4.13 3.85 1s4gA1 VAL 48 HB -0.10 0.11 0.00 -0.04 2.12 2.09 1s4gA1 VAL 48 HG13 -0.16 -0.01 -0.07 -0.04 0.97 0.68 1s4gA1 VAL 48 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1s4gA1 PHE 49 H 0.04 0.41 0.30 -0.55 8.34 8.53 1s4gA1 PHE 49 HA -0.03 0.09 0.62 -0.75 4.62 4.55 1s4gA1 PHE 49 HB2 -0.23 -0.05 0.10 -0.04 3.15 2.93 1s4gA1 PHE 49 HB3 -0.06 0.10 0.23 -0.04 3.06 3.29 1s4gA1 PHE 49 HD2 0.05 -0.02 -0.03 -0.04 7.28 7.23 1s4gA1 PHE 49 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 1s4gA1 PHE 49 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.23 1s4gA1 THR 50 H -0.08 0.41 -0.36 -0.55 8.28 7.70 1s4gA1 THR 50 HA -0.05 0.10 0.26 -0.75 4.39 3.94 1s4gA1 THR 50 HB -0.08 -0.04 0.03 -0.04 4.32 4.19 1s4gA1 THR 50 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1s4gA1 MET 51 H -0.06 0.14 0.02 -0.55 8.47 8.03 1s4gA1 MET 51 HA -0.15 0.16 0.32 -0.75 4.52 4.09 1s4gA1 MET 51 HB2 -0.03 0.01 0.05 -0.04 2.15 2.14 1s4gA1 MET 51 HB3 -0.02 0.01 0.02 -0.04 2.03 2.00 1s4gA1 MET 51 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.59 1s4gA1 MET 51 HG3 -0.03 0.01 0.03 -0.04 2.56 2.53 1s4gA1 MET 51 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06