============================================================================= 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 -6.509 5.671 -10.335 -99.200 -91.000 TYR 27 0.840 2.822 -10.277 3.173 -99.200 -91.000 TYR 28 0.840 -7.257 -7.615 4.310 -99.200 -91.000 TYR 35 0.840 -9.810 -3.615 -2.096 -99.200 -91.000 PHE 49 1.000 -8.594 -9.524 -5.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA13 ASP 1 HA 0.01 -0.04 0.17 -0.75 4.63 4.02 1s4gA13 ASP 1 HB2 0.01 -0.06 -0.04 -0.04 2.71 2.58 1s4gA13 ASP 1 HB3 0.01 -0.07 -0.13 -0.04 2.70 2.47 1s4gA13 GLN 2 H 0.01 0.52 0.20 -0.55 8.47 8.66 1s4gA13 GLN 2 HA 0.00 0.09 0.76 -0.75 4.36 4.46 1s4gA13 GLN 2 HB2 0.01 0.04 0.19 -0.04 2.15 2.34 1s4gA13 GLN 2 HB3 0.00 -0.26 0.19 -0.04 2.02 1.91 1s4gA13 GLN 2 HG2 0.00 0.07 0.11 -0.04 2.40 2.53 1s4gA13 GLN 2 HG3 0.00 -0.01 0.09 -0.04 2.39 2.43 1s4gA13 GLN 2 HE21 0.00 0.02 0.10 -0.04 6.97 7.05 1s4gA13 GLN 2 HE22 0.00 0.05 0.05 -0.04 7.69 7.75 1s4gA13 GLU 3 H 0.00 0.14 0.16 -0.55 8.60 8.35 1s4gA13 GLU 3 HA 0.00 0.05 0.26 -0.75 4.29 3.84 1s4gA13 GLU 3 HB2 0.00 -0.01 0.10 -0.04 2.09 2.13 1s4gA13 GLU 3 HB3 0.00 0.08 0.12 -0.04 1.99 2.15 1s4gA13 GLU 3 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 1s4gA13 GLU 3 HG3 0.00 -0.02 0.13 -0.04 2.34 2.42 1s4gA13 SER 4 H -0.00 0.08 0.14 -0.55 8.46 8.14 1s4gA13 SER 4 HA -0.00 -0.07 0.25 -0.75 4.49 3.92 1s4gA13 SER 4 HB2 -0.00 0.11 -0.01 -0.04 3.95 4.01 1s4gA13 SER 4 HB3 -0.00 0.16 0.12 -0.04 3.93 4.17 1s4gA13 CYS 5 H -0.00 0.21 -0.54 -0.55 8.50 7.61 1s4gA13 CYS 5 HA 0.00 0.17 -0.00 -0.75 4.58 4.00 1s4gA13 CYS 5 HB2 -0.00 -0.09 -0.67 -0.04 2.97 2.17 1s4gA13 CYS 5 HB3 -0.01 -0.02 -0.71 -0.04 2.97 2.18 1s4gA13 LYS 6 H -0.00 0.16 -0.39 -0.55 8.42 7.64 1s4gA13 LYS 6 HA -0.02 0.18 0.64 -0.75 4.32 4.37 1s4gA13 LYS 6 HB2 -0.00 -0.12 0.05 -0.04 1.87 1.76 1s4gA13 LYS 6 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.72 1s4gA13 LYS 6 HG2 -0.01 0.07 -0.11 -0.04 1.46 1.37 1s4gA13 LYS 6 HG3 -0.01 0.06 -0.24 -0.04 1.46 1.23 1s4gA13 LYS 6 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1s4gA13 LYS 6 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1s4gA13 LYS 6 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1s4gA13 LYS 6 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1s4gA13 GLY 7 H -0.00 0.04 0.03 -0.55 8.43 7.95 1s4gA13 GLY 7 HA2 0.00 0.14 0.44 -0.51 4.01 4.08 1s4gA13 GLY 7 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1s4gA13 ARG 8 H 0.01 0.09 0.04 -0.55 8.46 8.04 1s4gA13 ARG 8 HA 0.03 0.19 0.72 -0.75 4.34 4.53 1s4gA13 ARG 8 HB2 0.01 -0.14 0.04 -0.04 1.90 1.77 1s4gA13 ARG 8 HB3 0.02 0.05 -0.04 -0.04 1.80 1.78 1s4gA13 ARG 8 HG2 0.02 0.15 -0.14 -0.04 1.67 1.66 1s4gA13 ARG 8 HG3 0.01 -0.12 -0.44 -0.04 1.67 1.08 1s4gA13 ARG 8 HD2 0.01 0.03 -0.06 -0.04 3.22 3.15 1s4gA13 ARG 8 HD3 0.01 0.03 -0.07 -0.04 3.22 3.15 1s4gA13 CYS 9 H 0.05 0.32 0.07 -0.55 8.50 8.40 1s4gA13 CYS 9 HA 0.03 0.15 0.37 -0.75 4.58 4.38 1s4gA13 CYS 9 HB2 0.04 -0.15 -0.21 -0.04 2.97 2.61 1s4gA13 CYS 9 HB3 0.02 0.18 0.05 -0.04 2.97 3.18 1s4gA13 THR 10 H 0.03 -0.09 0.18 -0.55 8.28 7.84 1s4gA13 THR 10 HA 0.03 0.25 0.80 -0.75 4.39 4.72 1s4gA13 THR 10 HB 0.00 0.05 0.04 -0.04 4.32 4.37 1s4gA13 THR 10 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 1s4gA13 GLU 11 H 0.02 -0.07 0.20 -0.55 8.60 8.21 1s4gA13 GLU 11 HA 0.01 0.08 0.70 -0.75 4.29 4.32 1s4gA13 GLU 11 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 1s4gA13 GLU 11 HB3 0.00 0.01 0.14 -0.04 1.99 2.10 1s4gA13 GLU 11 HG2 0.00 0.09 -0.39 -0.04 2.34 2.00 1s4gA13 GLU 11 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 1s4gA13 GLY 12 H 0.03 -0.27 -0.17 -0.55 8.43 7.48 1s4gA13 GLY 12 HA2 0.04 0.22 0.57 -0.51 4.01 4.33 1s4gA13 GLY 12 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 1s4gA13 PHE 13 H 0.08 0.27 -0.09 -0.55 8.34 8.05 1s4gA13 PHE 13 HA -0.01 0.16 0.40 -0.75 4.62 4.42 1s4gA13 PHE 13 HB2 -0.02 0.14 -0.09 -0.04 3.15 3.15 1s4gA13 PHE 13 HB3 -0.02 -0.06 -0.05 -0.04 3.06 2.89 1s4gA13 PHE 13 HD2 -0.02 -0.05 0.05 -0.04 7.28 7.22 1s4gA13 PHE 13 HE2 -0.01 -0.04 0.03 -0.04 7.38 7.31 1s4gA13 PHE 13 HZ -0.01 -0.04 0.03 -0.04 7.32 7.25 1s4gA13 ASN 14 H 0.16 0.13 0.05 -0.55 8.53 8.33 1s4gA13 ASN 14 HA -0.12 0.30 0.33 -0.75 4.76 4.52 1s4gA13 ASN 14 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.83 1s4gA13 ASN 14 HB3 -0.06 0.09 0.02 -0.04 2.79 2.80 1s4gA13 ASN 14 HD21 -0.01 0.39 -0.51 -0.04 7.03 6.86 1s4gA13 ASN 14 HD22 0.01 -0.31 -1.15 -0.04 7.74 6.25 1s4gA13 VAL 15 H -0.16 0.29 0.16 -0.55 8.24 7.98 1s4gA13 VAL 15 HA -0.14 0.01 0.38 -0.75 4.13 3.63 1s4gA13 VAL 15 HB -0.32 0.09 0.24 -0.04 2.12 2.09 1s4gA13 VAL 15 HG13 -0.10 -0.01 -0.06 -0.04 0.97 0.76 1s4gA13 VAL 15 HG23 -0.10 -0.02 -0.14 -0.04 0.95 0.65 1s4gA13 ASP 16 H -0.67 0.53 -0.02 -0.55 8.40 7.70 1s4gA13 ASP 16 HA -0.17 -0.05 0.40 -0.75 4.63 4.06 1s4gA13 ASP 16 HB2 -0.32 -0.02 0.10 -0.04 2.71 2.43 1s4gA13 ASP 16 HB3 -0.62 0.13 0.04 -0.04 2.70 2.21 1s4gA13 LYS 17 H -0.21 0.62 -0.06 -0.55 8.42 8.21 1s4gA13 LYS 17 HA -0.03 0.01 0.54 -0.75 4.32 4.09 1s4gA13 LYS 17 HB2 -0.02 -0.10 0.05 -0.04 1.87 1.76 1s4gA13 LYS 17 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 1s4gA13 LYS 17 HG2 0.02 0.06 -0.12 -0.04 1.46 1.38 1s4gA13 LYS 17 HG3 -0.02 -0.15 -0.25 -0.04 1.46 1.00 1s4gA13 LYS 17 HD2 0.02 0.17 -0.30 -0.04 1.69 1.54 1s4gA13 LYS 17 HD3 0.03 0.10 -0.35 -0.04 1.68 1.42 1s4gA13 LYS 17 HE2 0.10 -0.17 -0.24 -0.04 2.99 2.65 1s4gA13 LYS 17 HE3 0.06 -0.09 -0.69 -0.04 2.99 2.22 1s4gA13 LYS 18 H -0.01 0.06 -0.01 -0.55 8.42 7.91 1s4gA13 LYS 18 HA -0.03 0.32 0.50 -0.75 4.32 4.36 1s4gA13 LYS 18 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 1s4gA13 LYS 18 HB3 -0.02 0.01 0.17 -0.04 1.79 1.91 1s4gA13 LYS 18 HG2 -0.05 0.09 -0.03 -0.04 1.46 1.43 1s4gA13 LYS 18 HG3 -0.05 0.03 -0.46 -0.04 1.46 0.93 1s4gA13 LYS 18 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1s4gA13 LYS 18 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1s4gA13 LYS 18 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 1s4gA13 LYS 18 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 1s4gA13 CYS 19 H -0.01 0.33 -0.26 -0.55 8.50 8.01 1s4gA13 CYS 19 HA -0.01 -0.09 0.24 -0.75 4.58 3.97 1s4gA13 CYS 19 HB2 -0.02 0.03 -0.04 -0.04 2.97 2.90 1s4gA13 CYS 19 HB3 -0.00 0.04 0.14 -0.04 2.97 3.11 1s4gA13 GLN 20 H -0.01 -0.01 -0.01 -0.55 8.47 7.88 1s4gA13 GLN 20 HA 0.00 0.02 0.26 -0.75 4.36 3.89 1s4gA13 GLN 20 HB2 -0.02 -0.09 0.13 -0.04 2.15 2.13 1s4gA13 GLN 20 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.02 1s4gA13 GLN 20 HG2 0.00 0.15 -0.04 -0.04 2.40 2.46 1s4gA13 GLN 20 HG3 -0.00 -0.27 0.03 -0.04 2.39 2.10 1s4gA13 GLN 20 HE21 -0.01 -0.12 0.05 -0.04 6.97 6.85 1s4gA13 GLN 20 HE22 -0.00 0.09 -0.04 -0.04 7.69 7.70 1s4gA13 CYS 21 H -0.03 0.04 -0.16 -0.55 8.50 7.80 1s4gA13 CYS 21 HA -0.06 0.21 0.22 -0.75 4.58 4.20 1s4gA13 CYS 21 HB2 -0.02 0.18 -0.20 -0.04 2.97 2.89 1s4gA13 CYS 21 HB3 -0.02 -0.07 0.00 -0.04 2.97 2.83 1s4gA13 ASP 22 H -0.12 0.48 -0.13 -0.55 8.40 8.08 1s4gA13 ASP 22 HA -0.16 0.20 0.45 -0.75 4.63 4.36 1s4gA13 ASP 22 HB2 -0.08 0.06 0.31 -0.04 2.71 2.96 1s4gA13 ASP 22 HB3 -0.13 0.04 0.10 -0.04 2.70 2.67 1s4gA13 GLU 23 H -0.08 0.34 0.24 -0.55 8.60 8.54 1s4gA13 GLU 23 HA -0.06 0.09 0.39 -0.75 4.29 3.96 1s4gA13 GLU 23 HB2 -0.04 -0.01 -0.12 -0.04 2.09 1.88 1s4gA13 GLU 23 HB3 -0.05 0.01 -0.10 -0.04 1.99 1.81 1s4gA13 GLU 23 HG2 -0.02 0.09 0.07 -0.04 2.34 2.43 1s4gA13 GLU 23 HG3 -0.02 0.09 0.07 -0.04 2.34 2.44 1s4gA13 LEU 24 H -0.06 0.05 0.33 -0.55 8.37 8.14 1s4gA13 LEU 24 HA -0.04 0.18 0.76 -0.75 4.35 4.49 1s4gA13 LEU 24 HB2 0.01 -0.02 0.13 -0.04 1.64 1.73 1s4gA13 LEU 24 HB3 0.08 0.06 0.04 -0.04 1.64 1.78 1s4gA13 LEU 24 HG 0.02 -0.11 -0.11 -0.04 1.64 1.41 1s4gA13 LEU 24 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1s4gA13 LEU 24 HD23 0.12 0.03 0.01 -0.04 0.89 1.01 1s4gA13 CYS 25 H -0.08 0.11 0.20 -0.55 8.50 8.19 1s4gA13 CYS 25 HA 0.02 0.04 0.47 -0.75 4.58 4.35 1s4gA13 CYS 25 HB2 -0.02 -0.08 0.01 -0.04 2.97 2.84 1s4gA13 CYS 25 HB3 -0.09 0.31 -0.08 -0.04 2.97 3.07 1s4gA13 SER 26 H -0.23 0.37 -0.39 -0.55 8.46 7.67 1s4gA13 SER 26 HA -0.22 -0.00 0.22 -0.75 4.49 3.73 1s4gA13 SER 26 HB2 -0.40 0.02 -0.19 -0.04 3.95 3.34 1s4gA13 SER 26 HB3 -0.31 -0.14 -0.42 -0.04 3.93 3.02 1s4gA13 TYR 27 H -1.02 0.14 -0.34 -0.55 8.29 6.52 1s4gA13 TYR 27 HA 0.02 -0.00 0.26 -0.75 4.56 4.08 1s4gA13 TYR 27 HB2 0.05 0.02 0.04 -0.04 3.06 3.13 1s4gA13 TYR 27 HB3 0.03 -0.02 0.04 -0.04 2.98 2.99 1s4gA13 TYR 27 HD2 0.02 0.04 0.01 -0.04 7.15 7.17 1s4gA13 TYR 27 HE2 0.01 -0.03 0.04 -0.04 6.85 6.82 1s4gA13 TYR 28 H 0.14 0.46 -0.05 -0.55 8.29 8.28 1s4gA13 TYR 28 HA 0.03 0.07 0.69 -0.75 4.56 4.59 1s4gA13 TYR 28 HB2 0.03 -0.06 0.04 -0.04 3.06 3.03 1s4gA13 TYR 28 HB3 -0.01 0.05 0.12 -0.04 2.98 3.10 1s4gA13 TYR 28 HD2 -0.03 -0.01 -0.07 -0.04 7.15 6.99 1s4gA13 TYR 28 HE2 -0.06 0.06 -0.06 -0.04 6.85 6.75 1s4gA13 GLN 29 H -0.14 0.44 -0.12 -0.55 8.47 8.11 1s4gA13 GLN 29 HA -0.34 0.14 0.57 -0.75 4.36 3.97 1s4gA13 GLN 29 HB2 -1.35 0.11 -0.40 -0.04 2.15 0.46 1s4gA13 GLN 29 HB3 -0.45 0.04 -0.17 -0.04 2.02 1.40 1s4gA13 GLN 29 HG2 -0.71 -0.16 0.01 -0.04 2.40 1.49 1s4gA13 GLN 29 HG3 -0.37 -0.05 0.06 -0.04 2.39 1.98 1s4gA13 GLN 29 HE21 -0.77 0.35 -0.06 -0.04 6.97 6.45 1s4gA13 GLN 29 HE22 -0.55 -0.07 -0.18 -0.04 7.69 6.85 1s4gA13 SER 30 H -0.68 0.12 0.03 -0.55 8.46 7.39 1s4gA13 SER 30 HA -0.32 0.11 0.41 -0.75 4.49 3.93 1s4gA13 SER 30 HB2 -0.54 -0.04 -0.02 -0.04 3.95 3.31 1s4gA13 SER 30 HB3 -1.21 0.12 0.03 -0.04 3.93 2.83 1s4gA13 CYS 31 H -0.24 0.10 0.06 -0.55 8.50 7.87 1s4gA13 CYS 31 HA 0.14 0.27 0.33 -0.75 4.58 4.57 1s4gA13 CYS 31 HB2 0.02 -0.05 -0.04 -0.04 2.97 2.86 1s4gA13 CYS 31 HB3 -0.04 0.05 0.17 -0.04 2.97 3.11 1s4gA13 CYS 32 H -0.10 -0.04 0.02 -0.55 8.50 7.83 1s4gA13 CYS 32 HA -0.03 0.53 0.84 -0.75 4.58 5.17 1s4gA13 CYS 32 HB2 -0.13 -0.14 -0.10 -0.04 2.97 2.56 1s4gA13 CYS 32 HB3 -0.11 -0.11 0.03 -0.04 2.97 2.74 1s4gA13 THR 33 H 0.01 0.52 0.26 -0.55 8.28 8.52 1s4gA13 THR 33 HA 0.04 0.09 0.16 -0.75 4.39 3.93 1s4gA13 THR 33 HB 0.03 -0.17 0.13 -0.04 4.32 4.27 1s4gA13 THR 33 HG23 0.00 0.00 -0.07 -0.04 1.22 1.12 1s4gA13 ASP 34 H 0.07 0.00 -0.21 -0.55 8.40 7.71 1s4gA13 ASP 34 HA 0.07 0.06 0.35 -0.75 4.63 4.36 1s4gA13 ASP 34 HB2 0.15 0.01 0.08 -0.04 2.71 2.91 1s4gA13 ASP 34 HB3 0.30 -0.10 0.07 -0.04 2.70 2.94 1s4gA13 TYR 35 H 0.10 0.01 -0.15 -0.55 8.29 7.70 1s4gA13 TYR 35 HA 0.10 0.08 0.60 -0.75 4.56 4.59 1s4gA13 TYR 35 HB2 -0.12 -0.14 0.14 -0.04 3.06 2.90 1s4gA13 TYR 35 HB3 -0.16 -0.23 0.25 -0.04 2.98 2.80 1s4gA13 TYR 35 HD2 0.06 -0.07 0.02 -0.04 7.15 7.13 1s4gA13 TYR 35 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.70 1s4gA13 THR 36 H -0.30 0.18 0.31 -0.55 8.28 7.92 1s4gA13 THR 36 HA -0.14 0.07 0.56 -0.75 4.39 4.13 1s4gA13 THR 36 HB -0.06 0.07 0.12 -0.04 4.32 4.41 1s4gA13 THR 36 HG23 -0.15 0.00 0.11 -0.04 1.22 1.14 1s4gA13 ALA 37 H -0.13 0.06 -0.01 -0.55 8.40 7.78 1s4gA13 ALA 37 HA -0.06 0.16 0.40 -0.75 4.34 4.09 1s4gA13 ALA 37 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 1s4gA13 GLU 38 H 0.02 0.18 0.15 -0.55 8.60 8.41 1s4gA13 GLU 38 HA 0.04 -0.04 0.49 -0.75 4.29 4.03 1s4gA13 GLU 38 HB2 0.02 -0.01 0.13 -0.04 2.09 2.19 1s4gA13 GLU 38 HB3 -0.01 0.12 0.08 -0.04 1.99 2.14 1s4gA13 GLU 38 HG2 0.00 0.08 0.17 -0.04 2.34 2.55 1s4gA13 GLU 38 HG3 0.03 -0.07 0.17 -0.04 2.34 2.43 1s4gA13 CYS 39 H 0.22 0.54 0.14 -0.55 8.50 8.85 1s4gA13 CYS 39 HA 0.10 -0.05 0.25 -0.75 4.58 4.13 1s4gA13 CYS 39 HB2 0.06 -0.07 -0.20 -0.04 2.97 2.72 1s4gA13 CYS 39 HB3 0.08 0.13 0.09 -0.04 2.97 3.24 1s4gA13 LYS 40 H 0.11 0.56 0.14 -0.55 8.42 8.68 1s4gA13 LYS 40 HA 0.07 0.07 0.29 -0.75 4.32 3.99 1s4gA13 LYS 40 HB2 0.07 -0.03 -0.02 -0.04 1.87 1.85 1s4gA13 LYS 40 HB3 0.03 0.03 -0.05 -0.04 1.79 1.76 1s4gA13 LYS 40 HG2 -0.02 0.00 0.03 -0.04 1.46 1.43 1s4gA13 LYS 40 HG3 0.04 0.03 0.13 -0.04 1.46 1.61 1s4gA13 LYS 40 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1s4gA13 LYS 40 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1s4gA13 LYS 40 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 1s4gA13 LYS 40 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 1s4gA13 PRO 41 HA 0.24 0.15 0.19 -0.51 4.44 4.51 1s4gA13 PRO 41 HB2 0.12 0.01 0.09 -0.04 2.28 2.46 1s4gA13 PRO 41 HB3 0.20 0.04 0.04 -0.04 2.02 2.25 1s4gA13 PRO 41 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 1s4gA13 PRO 41 HG3 0.02 0.04 0.04 -0.04 2.03 2.10 1s4gA13 PRO 41 HD2 -0.01 0.07 0.09 -0.04 3.68 3.78 1s4gA13 PRO 41 HD3 0.01 0.15 0.12 -0.04 3.65 3.89 1s4gA13 GLN 42 H 0.20 0.61 -0.14 -0.55 8.47 8.60 1s4gA13 GLN 42 HA 0.07 0.10 0.49 -0.75 4.36 4.26 1s4gA13 GLN 42 HB2 0.06 0.00 -0.05 -0.04 2.15 2.13 1s4gA13 GLN 42 HB3 0.07 -0.03 0.09 -0.04 2.02 2.10 1s4gA13 GLN 42 HG2 0.03 0.00 -0.21 -0.04 2.40 2.18 1s4gA13 GLN 42 HG3 0.03 0.00 -0.01 -0.04 2.39 2.37 1s4gA13 GLN 42 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1s4gA13 GLN 42 HE22 -0.01 0.03 0.02 -0.04 7.69 7.68 1s4gA13 VAL 43 H 0.12 0.19 -0.03 -0.55 8.24 7.97 1s4gA13 VAL 43 HA 0.05 0.13 0.65 -0.75 4.13 4.20 1s4gA13 VAL 43 HB -0.11 0.19 0.15 -0.04 2.12 2.30 1s4gA13 VAL 43 HG13 -0.00 -0.03 -0.00 -0.04 0.97 0.90 1s4gA13 VAL 43 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.79 1s4gA13 THR 44 H 0.08 0.44 -0.18 -0.55 8.28 8.08 1s4gA13 THR 44 HA 0.14 0.06 0.63 -0.75 4.39 4.47 1s4gA13 THR 44 HB 0.10 0.11 -0.05 -0.04 4.32 4.44 1s4gA13 THR 44 HG23 0.05 0.05 0.06 -0.04 1.22 1.34 1s4gA13 ARG 45 H 0.12 0.43 -0.35 -0.55 8.46 8.11 1s4gA13 ARG 45 HA 0.05 0.08 0.20 -0.75 4.34 3.91 1s4gA13 ARG 45 HB2 0.04 0.02 0.03 -0.04 1.90 1.95 1s4gA13 ARG 45 HB3 0.06 0.07 0.04 -0.04 1.80 1.92 1s4gA13 ARG 45 HG2 0.13 -0.07 0.11 -0.04 1.67 1.80 1s4gA13 ARG 45 HG3 0.06 -0.12 -0.11 -0.04 1.67 1.45 1s4gA13 ARG 45 HD2 0.06 -0.01 -0.00 -0.04 3.22 3.22 1s4gA13 ARG 45 HD3 0.11 0.12 0.07 -0.04 3.22 3.48 1s4gA13 GLY 46 H 0.07 -0.09 -0.36 -0.55 8.43 7.50 1s4gA13 GLY 46 HA2 0.03 0.16 0.28 -0.51 4.01 3.96 1s4gA13 GLY 46 HA3 0.02 0.07 0.45 -0.51 4.01 4.05 1s4gA13 ASP 47 H 0.02 0.15 0.01 -0.55 8.40 8.03 1s4gA13 ASP 47 HA -0.01 0.16 0.56 -0.75 4.63 4.59 1s4gA13 ASP 47 HB2 -0.07 0.08 -0.10 -0.04 2.71 2.58 1s4gA13 ASP 47 HB3 -0.03 0.03 0.02 -0.04 2.70 2.67 1s4gA13 VAL 48 H 0.07 -0.16 -0.32 -0.55 8.24 7.29 1s4gA13 VAL 48 HA 0.19 -0.04 0.37 -0.75 4.13 3.90 1s4gA13 VAL 48 HB 0.02 0.12 0.37 -0.04 2.12 2.59 1s4gA13 VAL 48 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 1s4gA13 VAL 48 HG23 0.08 0.02 -0.25 -0.04 0.95 0.75 1s4gA13 PHE 49 H 0.03 0.69 -0.02 -0.55 8.34 8.49 1s4gA13 PHE 49 HA 0.07 0.10 0.45 -0.75 4.62 4.49 1s4gA13 PHE 49 HB2 -0.23 0.08 -0.06 -0.04 3.15 2.91 1s4gA13 PHE 49 HB3 -0.23 0.06 -0.01 -0.04 3.06 2.84 1s4gA13 PHE 49 HD2 -0.01 0.08 -0.11 -0.04 7.28 7.20 1s4gA13 PHE 49 HE2 -0.01 0.07 -0.09 -0.04 7.38 7.31 1s4gA13 PHE 49 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1s4gA13 THR 50 H -1.46 0.15 -0.00 -0.55 8.28 6.42 1s4gA13 THR 50 HA -0.36 0.12 0.55 -0.75 4.39 3.94 1s4gA13 THR 50 HB -0.33 0.05 0.13 -0.04 4.32 4.13 1s4gA13 THR 50 HG23 -0.21 0.01 -0.01 -0.04 1.22 0.96 1s4gA13 MET 51 H -0.24 0.54 -0.06 -0.55 8.47 8.15 1s4gA13 MET 51 HA 0.10 0.05 0.14 -0.75 4.52 4.05 1s4gA13 MET 51 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 1s4gA13 MET 51 HB3 -0.01 0.05 0.06 -0.04 2.03 2.09 1s4gA13 MET 51 HG2 0.07 -0.04 -0.00 -0.04 2.63 2.62 1s4gA13 MET 51 HG3 -0.02 0.06 0.01 -0.04 2.56 2.58 1s4gA13 MET 51 HE3 -0.35 -0.03 0.06 -0.04 2.10 1.73