============================================================================= 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 5.586 3.979 -0.412 -99.200 -91.000 TYR 27 0.840 3.001 -11.078 0.814 -99.200 -91.000 TYR 28 0.840 -1.971 -8.895 4.554 -99.200 -91.000 TYR 35 0.840 -9.788 -1.929 -1.630 -99.200 -91.000 PHE 49 1.000 -12.380 -9.769 -3.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA10 ASP 1 HA -0.02 0.01 0.20 -0.75 4.63 4.07 1s4gA10 ASP 1 HB2 -0.02 0.08 0.07 -0.04 2.71 2.80 1s4gA10 ASP 1 HB3 -0.02 -0.13 0.15 -0.04 2.70 2.65 1s4gA10 GLN 2 H -0.03 0.09 0.14 -0.55 8.47 8.13 1s4gA10 GLN 2 HA -0.01 0.31 0.73 -0.75 4.36 4.63 1s4gA10 GLN 2 HB2 -0.02 -0.06 0.14 -0.04 2.15 2.18 1s4gA10 GLN 2 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1s4gA10 GLN 2 HG2 -0.01 -0.04 0.04 -0.04 2.40 2.35 1s4gA10 GLN 2 HG3 -0.00 0.03 0.05 -0.04 2.39 2.42 1s4gA10 GLN 2 HE21 0.00 -0.06 -0.14 -0.04 6.97 6.73 1s4gA10 GLN 2 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 1s4gA10 GLU 3 H -0.05 0.03 0.10 -0.55 8.60 8.14 1s4gA10 GLU 3 HA -0.05 0.02 0.40 -0.75 4.29 3.90 1s4gA10 GLU 3 HB2 -0.08 -0.02 0.12 -0.04 2.09 2.07 1s4gA10 GLU 3 HB3 -0.05 0.04 0.11 -0.04 1.99 2.05 1s4gA10 GLU 3 HG2 -0.13 0.05 -0.27 -0.04 2.34 1.95 1s4gA10 GLU 3 HG3 -0.07 0.06 -0.01 -0.04 2.34 2.28 1s4gA10 SER 4 H -0.16 0.14 0.12 -0.55 8.46 8.00 1s4gA10 SER 4 HA -0.85 -0.01 0.28 -0.75 4.49 3.16 1s4gA10 SER 4 HB2 -0.39 0.11 -0.17 -0.04 3.95 3.46 1s4gA10 SER 4 HB3 -1.01 0.05 0.10 -0.04 3.93 3.03 1s4gA10 CYS 5 H -0.05 -0.05 -0.38 -0.55 8.50 7.47 1s4gA10 CYS 5 HA 0.01 0.03 0.06 -0.75 4.58 3.93 1s4gA10 CYS 5 HB2 0.20 -0.02 -0.01 -0.04 2.97 3.09 1s4gA10 CYS 5 HB3 0.36 0.06 0.00 -0.04 2.97 3.35 1s4gA10 LYS 6 H -0.09 0.42 -0.47 -0.55 8.42 7.72 1s4gA10 LYS 6 HA -0.10 0.02 0.55 -0.75 4.32 4.04 1s4gA10 LYS 6 HB2 -0.08 0.06 -0.05 -0.04 1.87 1.76 1s4gA10 LYS 6 HB3 -0.09 -0.04 -0.01 -0.04 1.79 1.61 1s4gA10 LYS 6 HG2 -0.19 0.10 -0.15 -0.04 1.46 1.18 1s4gA10 LYS 6 HG3 -0.12 0.03 -0.10 -0.04 1.46 1.23 1s4gA10 LYS 6 HD2 -0.09 0.07 -0.01 -0.04 1.69 1.61 1s4gA10 LYS 6 HD3 -0.11 -0.19 0.05 -0.04 1.68 1.40 1s4gA10 LYS 6 HE2 -0.17 -0.02 -0.07 -0.04 2.99 2.70 1s4gA10 LYS 6 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.76 1s4gA10 GLY 7 H -0.04 0.31 -0.06 -0.55 8.43 8.09 1s4gA10 GLY 7 HA2 -0.07 0.02 0.82 -0.51 4.01 4.27 1s4gA10 GLY 7 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 1s4gA10 ARG 8 H 0.01 0.47 0.19 -0.55 8.46 8.58 1s4gA10 ARG 8 HA 0.04 0.14 0.54 -0.75 4.34 4.31 1s4gA10 ARG 8 HB2 0.01 0.04 0.16 -0.04 1.90 2.08 1s4gA10 ARG 8 HB3 0.02 0.01 0.14 -0.04 1.80 1.93 1s4gA10 ARG 8 HG2 0.04 0.04 -0.00 -0.04 1.67 1.71 1s4gA10 ARG 8 HG3 0.05 -0.07 -0.09 -0.04 1.67 1.52 1s4gA10 ARG 8 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 1s4gA10 ARG 8 HD3 0.03 0.02 -0.02 -0.04 3.22 3.22 1s4gA10 CYS 9 H 0.03 0.48 -0.11 -0.55 8.50 8.35 1s4gA10 CYS 9 HA 0.02 -0.07 0.20 -0.75 4.58 3.97 1s4gA10 CYS 9 HB2 0.05 0.03 0.16 -0.04 2.97 3.17 1s4gA10 CYS 9 HB3 0.06 0.10 0.06 -0.04 2.97 3.15 1s4gA10 THR 10 H 0.01 0.46 0.45 -0.55 8.28 8.65 1s4gA10 THR 10 HA 0.02 0.11 0.62 -0.75 4.39 4.39 1s4gA10 THR 10 HB 0.01 -0.13 0.12 -0.04 4.32 4.27 1s4gA10 THR 10 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 1s4gA10 GLU 11 H 0.02 -0.02 0.10 -0.55 8.60 8.16 1s4gA10 GLU 11 HA 0.04 0.25 0.69 -0.75 4.29 4.52 1s4gA10 GLU 11 HB2 0.07 -0.08 0.10 -0.04 2.09 2.14 1s4gA10 GLU 11 HB3 0.03 0.11 0.06 -0.04 1.99 2.14 1s4gA10 GLU 11 HG2 0.02 0.03 0.07 -0.04 2.34 2.41 1s4gA10 GLU 11 HG3 0.01 0.06 0.08 -0.04 2.34 2.45 1s4gA10 GLY 12 H 0.08 0.18 -0.07 -0.55 8.43 8.08 1s4gA10 GLY 12 HA2 0.14 0.12 0.43 -0.51 4.01 4.19 1s4gA10 GLY 12 HA3 0.06 0.12 0.28 -0.51 4.01 3.96 1s4gA10 PHE 13 H 0.40 0.04 -0.09 -0.55 8.34 8.14 1s4gA10 PHE 13 HA -0.00 0.09 0.36 -0.75 4.62 4.31 1s4gA10 PHE 13 HB2 -0.01 0.09 0.07 -0.04 3.15 3.25 1s4gA10 PHE 13 HB3 -0.01 -0.14 0.11 -0.04 3.06 2.98 1s4gA10 PHE 13 HD2 -0.01 -0.06 -0.14 -0.04 7.28 7.03 1s4gA10 PHE 13 HE2 -0.02 0.07 -0.13 -0.04 7.38 7.26 1s4gA10 PHE 13 HZ -0.02 -0.08 -0.07 -0.04 7.32 7.11 1s4gA10 ASN 14 H -0.41 0.10 -0.47 -0.55 8.53 7.19 1s4gA10 ASN 14 HA -0.31 0.08 0.41 -0.75 4.76 4.19 1s4gA10 ASN 14 HB2 -0.65 0.18 -0.10 -0.04 2.88 2.26 1s4gA10 ASN 14 HB3 -1.67 -0.07 -0.16 -0.04 2.79 0.85 1s4gA10 ASN 14 HD21 -0.32 -0.11 -0.12 -0.04 7.03 6.44 1s4gA10 ASN 14 HD22 -0.16 0.44 -0.13 -0.04 7.74 7.85 1s4gA10 VAL 15 H -0.13 0.20 0.04 -0.55 8.24 7.79 1s4gA10 VAL 15 HA -0.02 0.13 0.56 -0.75 4.13 4.04 1s4gA10 VAL 15 HB -0.02 0.02 0.07 -0.04 2.12 2.14 1s4gA10 VAL 15 HG13 -0.04 0.01 0.02 -0.04 0.97 0.92 1s4gA10 VAL 15 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 1s4gA10 ASP 16 H -0.10 0.04 -0.11 -0.55 8.40 7.68 1s4gA10 ASP 16 HA -0.03 0.15 0.53 -0.75 4.63 4.53 1s4gA10 ASP 16 HB2 -0.04 -0.01 0.08 -0.04 2.71 2.69 1s4gA10 ASP 16 HB3 -0.07 -0.02 0.15 -0.04 2.70 2.72 1s4gA10 LYS 17 H -0.01 0.50 -0.12 -0.55 8.42 8.23 1s4gA10 LYS 17 HA -0.04 -0.03 0.17 -0.75 4.32 3.66 1s4gA10 LYS 17 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1s4gA10 LYS 17 HB3 0.09 -0.11 -0.08 -0.04 1.79 1.65 1s4gA10 LYS 17 HG2 0.11 0.11 -0.05 -0.04 1.46 1.58 1s4gA10 LYS 17 HG3 0.06 0.15 0.06 -0.04 1.46 1.69 1s4gA10 LYS 17 HD2 0.23 -0.08 0.03 -0.04 1.69 1.83 1s4gA10 LYS 17 HD3 0.22 0.08 0.10 -0.04 1.68 2.05 1s4gA10 LYS 17 HE2 0.06 0.02 0.08 -0.04 2.99 3.11 1s4gA10 LYS 17 HE3 0.05 -0.10 0.02 -0.04 2.99 2.92 1s4gA10 LYS 18 H -0.00 0.04 0.17 -0.55 8.42 8.07 1s4gA10 LYS 18 HA -0.05 0.08 0.83 -0.75 4.32 4.43 1s4gA10 LYS 18 HB2 -0.00 -0.14 0.11 -0.04 1.87 1.80 1s4gA10 LYS 18 HB3 -0.04 0.31 0.14 -0.04 1.79 2.17 1s4gA10 LYS 18 HG2 -0.05 -0.05 0.10 -0.04 1.46 1.42 1s4gA10 LYS 18 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 1s4gA10 LYS 18 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 1s4gA10 LYS 18 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.58 1s4gA10 LYS 18 HE2 -0.04 -0.06 0.04 -0.04 2.99 2.89 1s4gA10 LYS 18 HE3 -0.04 -0.01 0.07 -0.04 2.99 2.97 1s4gA10 CYS 19 H 0.05 -0.07 -0.04 -0.55 8.50 7.89 1s4gA10 CYS 19 HA 0.04 -0.07 0.23 -0.75 4.58 4.03 1s4gA10 CYS 19 HB2 0.02 -0.04 -0.33 -0.04 2.97 2.58 1s4gA10 CYS 19 HB3 -0.02 0.31 -0.35 -0.04 2.97 2.86 1s4gA10 GLN 20 H -0.01 -0.08 -0.03 -0.55 8.47 7.81 1s4gA10 GLN 20 HA -0.02 0.23 0.65 -0.75 4.36 4.47 1s4gA10 GLN 20 HB2 -0.02 -0.10 0.04 -0.04 2.15 2.02 1s4gA10 GLN 20 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.00 1s4gA10 GLN 20 HG2 0.00 -0.11 -0.42 -0.04 2.40 1.82 1s4gA10 GLN 20 HG3 -0.01 -0.01 -0.10 -0.04 2.39 2.23 1s4gA10 GLN 20 HE21 -0.02 0.32 -0.39 -0.04 6.97 6.83 1s4gA10 GLN 20 HE22 -0.02 0.32 -0.29 -0.04 7.69 7.65 1s4gA10 CYS 21 H -0.03 0.02 -0.09 -0.55 8.50 7.86 1s4gA10 CYS 21 HA -0.03 0.00 0.21 -0.75 4.58 4.01 1s4gA10 CYS 21 HB2 -0.02 0.20 0.14 -0.04 2.97 3.25 1s4gA10 CYS 21 HB3 -0.03 -0.04 0.11 -0.04 2.97 2.97 1s4gA10 ASP 22 H -0.06 0.03 -0.03 -0.55 8.40 7.79 1s4gA10 ASP 22 HA -0.09 0.21 0.66 -0.75 4.63 4.66 1s4gA10 ASP 22 HB2 -0.09 -0.12 0.13 -0.04 2.71 2.59 1s4gA10 ASP 22 HB3 -0.10 0.14 0.37 -0.04 2.70 3.07 1s4gA10 GLU 23 H -0.20 0.42 0.21 -0.55 8.60 8.48 1s4gA10 GLU 23 HA -0.35 0.21 0.77 -0.75 4.29 4.17 1s4gA10 GLU 23 HB2 -0.23 -0.01 -0.02 -0.04 2.09 1.79 1s4gA10 GLU 23 HB3 -0.24 0.04 -0.00 -0.04 1.99 1.75 1s4gA10 GLU 23 HG2 -0.06 0.09 -0.14 -0.04 2.34 2.19 1s4gA10 GLU 23 HG3 -0.10 -0.07 -0.32 -0.04 2.34 1.81 1s4gA10 LEU 24 H -0.35 0.66 0.46 -0.55 8.37 8.59 1s4gA10 LEU 24 HA -0.54 0.08 0.37 -0.75 4.35 3.51 1s4gA10 LEU 24 HB2 -0.10 0.08 0.23 -0.04 1.64 1.81 1s4gA10 LEU 24 HB3 -0.10 -0.03 0.22 -0.04 1.64 1.69 1s4gA10 LEU 24 HG 0.09 -0.01 0.07 -0.04 1.64 1.76 1s4gA10 LEU 24 HD13 0.07 0.04 0.04 -0.04 0.93 1.03 1s4gA10 LEU 24 HD23 0.14 -0.00 -0.16 -0.04 0.89 0.82 1s4gA10 CYS 25 H -0.21 0.09 -0.04 -0.55 8.50 7.79 1s4gA10 CYS 25 HA -0.10 0.16 0.40 -0.75 4.58 4.29 1s4gA10 CYS 25 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1s4gA10 CYS 25 HB3 -0.04 -0.11 -0.02 -0.04 2.97 2.75 1s4gA10 SER 26 H -0.27 -0.04 -0.49 -0.55 8.46 7.11 1s4gA10 SER 26 HA -0.05 0.12 0.10 -0.75 4.49 3.91 1s4gA10 SER 26 HB2 -0.21 0.16 -0.14 -0.04 3.95 3.72 1s4gA10 SER 26 HB3 -0.06 0.03 0.00 -0.04 3.93 3.86 1s4gA10 TYR 27 H -0.54 0.45 -0.44 -0.55 8.29 7.20 1s4gA10 TYR 27 HA -0.10 0.01 0.48 -0.75 4.56 4.21 1s4gA10 TYR 27 HB2 -0.69 0.14 0.06 -0.04 3.06 2.53 1s4gA10 TYR 27 HB3 -0.12 -0.06 0.05 -0.04 2.98 2.80 1s4gA10 TYR 27 HD2 -0.12 0.00 0.02 -0.04 7.15 7.02 1s4gA10 TYR 27 HE2 -0.04 -0.03 -0.04 -0.04 6.85 6.70 1s4gA10 TYR 28 H -0.45 0.46 -0.39 -0.55 8.29 7.37 1s4gA10 TYR 28 HA 0.09 0.09 0.56 -0.75 4.56 4.54 1s4gA10 TYR 28 HB2 0.08 0.05 0.10 -0.04 3.06 3.26 1s4gA10 TYR 28 HB3 0.07 -0.05 0.17 -0.04 2.98 3.13 1s4gA10 TYR 28 HD2 0.08 -0.00 -0.04 -0.04 7.15 7.14 1s4gA10 TYR 28 HE2 0.09 -0.07 -0.04 -0.04 6.85 6.79 1s4gA10 GLN 29 H 0.10 0.41 -0.85 -0.55 8.47 7.58 1s4gA10 GLN 29 HA 0.11 0.07 0.33 -0.75 4.36 4.11 1s4gA10 GLN 29 HB2 0.20 0.07 0.21 -0.04 2.15 2.59 1s4gA10 GLN 29 HB3 0.29 -0.00 0.06 -0.04 2.02 2.34 1s4gA10 GLN 29 HG2 0.15 -0.04 -0.01 -0.04 2.40 2.46 1s4gA10 GLN 29 HG3 0.13 0.01 0.02 -0.04 2.39 2.50 1s4gA10 GLN 29 HE21 0.07 0.01 -0.15 -0.04 6.97 6.85 1s4gA10 GLN 29 HE22 0.10 0.01 -0.09 -0.04 7.69 7.67 1s4gA10 SER 30 H 0.22 0.42 0.26 -0.55 8.46 8.81 1s4gA10 SER 30 HA 0.21 0.08 0.30 -0.75 4.49 4.32 1s4gA10 SER 30 HB2 0.33 0.25 0.07 -0.04 3.95 4.56 1s4gA10 SER 30 HB3 0.23 0.05 0.09 -0.04 3.93 4.25 1s4gA10 CYS 31 H 0.18 0.07 -0.08 -0.55 8.50 8.12 1s4gA10 CYS 31 HA 0.14 0.42 0.20 -0.75 4.58 4.58 1s4gA10 CYS 31 HB2 0.04 0.04 -0.04 -0.04 2.97 2.97 1s4gA10 CYS 31 HB3 0.02 -0.20 -0.10 -0.04 2.97 2.64 1s4gA10 CYS 32 H 0.03 0.08 -0.11 -0.55 8.50 7.95 1s4gA10 CYS 32 HA 0.01 0.19 0.38 -0.75 4.58 4.40 1s4gA10 CYS 32 HB2 -0.02 -0.16 0.09 -0.04 2.97 2.84 1s4gA10 CYS 32 HB3 0.00 0.10 0.05 -0.04 2.97 3.07 1s4gA10 THR 33 H 0.04 0.40 -0.45 -0.55 8.28 7.73 1s4gA10 THR 33 HA -0.06 0.00 0.55 -0.75 4.39 4.13 1s4gA10 THR 33 HB -0.20 -0.05 0.00 -0.04 4.32 4.03 1s4gA10 THR 33 HG23 0.07 0.00 -0.04 -0.04 1.22 1.21 1s4gA10 ASP 34 H -0.04 0.46 0.14 -0.55 8.40 8.42 1s4gA10 ASP 34 HA -0.03 -0.02 0.31 -0.75 4.63 4.14 1s4gA10 ASP 34 HB2 -0.22 0.12 -0.12 -0.04 2.71 2.44 1s4gA10 ASP 34 HB3 -0.09 -0.05 0.12 -0.04 2.70 2.64 1s4gA10 TYR 35 H 0.09 0.37 -0.48 -0.55 8.29 7.73 1s4gA10 TYR 35 HA -0.02 0.07 0.71 -0.75 4.56 4.56 1s4gA10 TYR 35 HB2 -0.03 0.09 -0.27 -0.04 3.06 2.81 1s4gA10 TYR 35 HB3 0.00 0.07 -0.21 -0.04 2.98 2.80 1s4gA10 TYR 35 HD2 0.03 -0.12 -0.11 -0.04 7.15 6.91 1s4gA10 TYR 35 HE2 0.05 0.02 -0.20 -0.04 6.85 6.67 1s4gA10 THR 36 H 0.04 0.06 -0.17 -0.55 8.28 7.67 1s4gA10 THR 36 HA -0.02 0.18 0.39 -0.75 4.39 4.19 1s4gA10 THR 36 HB 0.00 0.07 0.14 -0.04 4.32 4.49 1s4gA10 THR 36 HG23 -0.00 -0.03 0.07 -0.04 1.22 1.23 1s4gA10 ALA 37 H -0.14 0.57 0.24 -0.55 8.40 8.53 1s4gA10 ALA 37 HA -0.07 -0.02 0.61 -0.75 4.34 4.11 1s4gA10 ALA 37 HB3 -0.09 -0.00 -0.17 -0.04 1.41 1.11 1s4gA10 GLU 38 H -0.49 0.35 0.21 -0.55 8.60 8.12 1s4gA10 GLU 38 HA -0.19 0.10 0.96 -0.75 4.29 4.41 1s4gA10 GLU 38 HB2 -0.23 -0.01 -0.08 -0.04 2.09 1.73 1s4gA10 GLU 38 HB3 -0.74 0.05 0.04 -0.04 1.99 1.31 1s4gA10 GLU 38 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.23 1s4gA10 GLU 38 HG3 -0.14 0.09 -0.14 -0.04 2.34 2.10 1s4gA10 CYS 39 H -0.09 0.15 0.20 -0.55 8.50 8.21 1s4gA10 CYS 39 HA 0.04 0.01 0.66 -0.75 4.58 4.54 1s4gA10 CYS 39 HB2 0.02 -0.11 -0.14 -0.04 2.97 2.70 1s4gA10 CYS 39 HB3 0.02 0.16 0.10 -0.04 2.97 3.21 1s4gA10 LYS 40 H 0.01 0.02 0.08 -0.55 8.42 7.98 1s4gA10 LYS 40 HA 0.09 0.04 0.27 -0.75 4.32 3.97 1s4gA10 LYS 40 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 1s4gA10 LYS 40 HB3 0.06 0.05 -0.04 -0.04 1.79 1.82 1s4gA10 LYS 40 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 1s4gA10 LYS 40 HG3 0.02 -0.02 0.11 -0.04 1.46 1.53 1s4gA10 LYS 40 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1s4gA10 LYS 40 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1s4gA10 LYS 40 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1s4gA10 LYS 40 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1s4gA10 PRO 41 HA 0.23 0.06 0.41 -0.51 4.44 4.63 1s4gA10 PRO 41 HB2 0.05 0.07 0.06 -0.04 2.28 2.42 1s4gA10 PRO 41 HB3 0.13 0.02 0.15 -0.04 2.02 2.28 1s4gA10 PRO 41 HG2 0.04 0.00 0.16 -0.04 2.03 2.20 1s4gA10 PRO 41 HG3 0.05 0.01 0.11 -0.04 2.03 2.16 1s4gA10 PRO 41 HD2 0.08 0.00 0.18 -0.04 3.68 3.90 1s4gA10 PRO 41 HD3 0.14 0.19 0.21 -0.04 3.65 4.16 1s4gA10 GLN 42 H 0.18 0.17 0.20 -0.55 8.47 8.47 1s4gA10 GLN 42 HA 0.07 0.05 0.52 -0.75 4.36 4.25 1s4gA10 GLN 42 HB2 0.13 0.20 0.11 -0.04 2.15 2.55 1s4gA10 GLN 42 HB3 0.07 -0.16 0.18 -0.04 2.02 2.07 1s4gA10 GLN 42 HG2 0.09 -0.08 0.03 -0.04 2.40 2.40 1s4gA10 GLN 42 HG3 0.19 0.15 0.01 -0.04 2.39 2.69 1s4gA10 GLN 42 HE21 0.40 0.09 0.07 -0.04 6.97 7.48 1s4gA10 GLN 42 HE22 0.17 -0.03 0.04 -0.04 7.69 7.82 1s4gA10 VAL 43 H 0.03 0.08 0.16 -0.55 8.24 7.96 1s4gA10 VAL 43 HA 0.00 0.07 0.44 -0.75 4.13 3.89 1s4gA10 VAL 43 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 1s4gA10 VAL 43 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 1s4gA10 VAL 43 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 1s4gA10 THR 44 H 0.02 0.13 -0.17 -0.55 8.28 7.70 1s4gA10 THR 44 HA -0.01 0.36 0.38 -0.75 4.39 4.37 1s4gA10 THR 44 HB 0.01 0.02 -0.12 -0.04 4.32 4.19 1s4gA10 THR 44 HG23 0.02 -0.03 -0.20 -0.04 1.22 0.97 1s4gA10 ARG 45 H 0.01 0.55 0.10 -0.55 8.46 8.57 1s4gA10 ARG 45 HA -0.43 0.15 0.37 -0.75 4.34 3.68 1s4gA10 ARG 45 HB2 -0.01 -0.03 -0.08 -0.04 1.90 1.74 1s4gA10 ARG 45 HB3 -0.02 -0.15 0.06 -0.04 1.80 1.65 1s4gA10 ARG 45 HG2 -0.12 -0.08 -0.17 -0.04 1.67 1.27 1s4gA10 ARG 45 HG3 -0.67 0.12 -0.03 -0.04 1.67 1.05 1s4gA10 ARG 45 HD2 -0.25 0.18 -0.23 -0.04 3.22 2.87 1s4gA10 ARG 45 HD3 -0.43 -0.01 -0.09 -0.04 3.22 2.65 1s4gA10 GLY 46 H 0.01 0.36 -0.10 -0.55 8.43 8.15 1s4gA10 GLY 46 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1s4gA10 GLY 46 HA3 0.04 0.06 0.40 -0.51 4.01 4.00 1s4gA10 ASP 47 H 0.00 0.16 0.05 -0.55 8.40 8.06 1s4gA10 ASP 47 HA 0.02 0.15 0.66 -0.75 4.63 4.70 1s4gA10 ASP 47 HB2 0.01 -0.03 0.09 -0.04 2.71 2.75 1s4gA10 ASP 47 HB3 -0.00 0.05 0.08 -0.04 2.70 2.79 1s4gA10 VAL 48 H 0.03 0.15 0.07 -0.55 8.24 7.94 1s4gA10 VAL 48 HA 0.04 0.12 0.51 -0.75 4.13 4.05 1s4gA10 VAL 48 HB 0.02 0.02 0.10 -0.04 2.12 2.22 1s4gA10 VAL 48 HG13 0.03 -0.00 0.13 -0.04 0.97 1.09 1s4gA10 VAL 48 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 1s4gA10 PHE 49 H 0.11 0.46 0.28 -0.55 8.34 8.63 1s4gA10 PHE 49 HA -0.03 0.08 0.50 -0.75 4.62 4.42 1s4gA10 PHE 49 HB2 -0.04 0.07 -0.21 -0.04 3.15 2.93 1s4gA10 PHE 49 HB3 -0.08 -0.01 -0.08 -0.04 3.06 2.85 1s4gA10 PHE 49 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 1s4gA10 PHE 49 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 1s4gA10 PHE 49 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.27 1s4gA10 THR 50 H -0.62 0.14 0.11 -0.55 8.28 7.36 1s4gA10 THR 50 HA -0.11 0.14 0.25 -0.75 4.39 3.92 1s4gA10 THR 50 HB -0.15 0.08 -0.01 -0.04 4.32 4.20 1s4gA10 THR 50 HG23 -0.20 0.00 0.06 -0.04 1.22 1.04 1s4gA10 MET 51 H -0.11 0.03 -0.13 -0.55 8.47 7.71 1s4gA10 MET 51 HA -0.02 0.20 0.09 -0.75 4.52 4.05 1s4gA10 MET 51 HB2 0.19 0.04 0.08 -0.04 2.15 2.42 1s4gA10 MET 51 HB3 0.08 0.05 0.09 -0.04 2.03 2.21 1s4gA10 MET 51 HG2 -0.04 -0.11 0.09 -0.04 2.63 2.53 1s4gA10 MET 51 HG3 0.15 0.01 0.20 -0.04 2.56 2.88 1s4gA10 MET 51 HE3 -0.00 0.02 0.04 -0.04 2.10 2.11