============================================================================= 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 12.179 3.695 -5.146 -99.200 -91.000 TYR 27 0.840 2.642 -9.197 -1.244 -99.200 -91.000 TYR 28 0.840 -1.602 -11.120 4.186 -99.200 -91.000 TYR 35 0.840 -10.755 -0.208 -1.849 -99.200 -91.000 PHE 49 1.000 -7.259 4.419 6.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA14 ASP 1 HA -0.02 0.04 0.17 -0.75 4.63 4.06 1s4gA14 ASP 1 HB2 -0.03 0.05 0.02 -0.04 2.71 2.71 1s4gA14 ASP 1 HB3 -0.04 -0.07 -0.07 -0.04 2.70 2.47 1s4gA14 GLN 2 H -0.02 0.31 0.02 -0.55 8.47 8.24 1s4gA14 GLN 2 HA -0.01 0.13 0.65 -0.75 4.36 4.38 1s4gA14 GLN 2 HB2 0.00 -0.04 0.23 -0.04 2.15 2.30 1s4gA14 GLN 2 HB3 -0.02 -0.32 0.18 -0.04 2.02 1.82 1s4gA14 GLN 2 HG2 -0.00 0.09 0.08 -0.04 2.40 2.52 1s4gA14 GLN 2 HG3 -0.01 0.02 0.09 -0.04 2.39 2.45 1s4gA14 GLN 2 HE21 -0.01 -0.12 0.05 -0.04 6.97 6.85 1s4gA14 GLN 2 HE22 -0.02 0.08 0.02 -0.04 7.69 7.74 1s4gA14 GLU 3 H 0.00 0.53 -0.56 -0.55 8.60 8.02 1s4gA14 GLU 3 HA 0.02 0.12 0.58 -0.75 4.29 4.25 1s4gA14 GLU 3 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1s4gA14 GLU 3 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 1s4gA14 GLU 3 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1s4gA14 GLU 3 HG3 0.01 0.01 -0.08 -0.04 2.34 2.24 1s4gA14 SER 4 H 0.04 0.45 -0.19 -0.55 8.46 8.21 1s4gA14 SER 4 HA 0.14 0.00 0.19 -0.75 4.49 4.07 1s4gA14 SER 4 HB2 0.10 0.16 -0.05 -0.04 3.95 4.11 1s4gA14 SER 4 HB3 0.25 0.02 0.10 -0.04 3.93 4.27 1s4gA14 CYS 5 H 0.06 -0.03 -0.31 -0.55 8.50 7.67 1s4gA14 CYS 5 HA 0.00 0.16 -0.03 -0.75 4.58 3.96 1s4gA14 CYS 5 HB2 -0.04 -0.04 -0.44 -0.04 2.97 2.41 1s4gA14 CYS 5 HB3 -0.03 0.09 -0.04 -0.04 2.97 2.95 1s4gA14 LYS 6 H -0.01 0.31 -0.09 -0.55 8.42 8.07 1s4gA14 LYS 6 HA -0.02 0.22 0.68 -0.75 4.32 4.46 1s4gA14 LYS 6 HB2 -0.02 -0.00 0.23 -0.04 1.87 2.05 1s4gA14 LYS 6 HB3 -0.01 0.01 0.22 -0.04 1.79 1.98 1s4gA14 LYS 6 HG2 0.00 0.08 -0.00 -0.04 1.46 1.50 1s4gA14 LYS 6 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 1s4gA14 LYS 6 HD2 -0.00 -0.00 0.06 -0.04 1.69 1.70 1s4gA14 LYS 6 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1s4gA14 LYS 6 HE2 -0.01 -0.03 0.09 -0.04 2.99 3.00 1s4gA14 LYS 6 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.96 1s4gA14 GLY 7 H -0.03 0.54 -0.63 -0.55 8.43 7.76 1s4gA14 GLY 7 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 1s4gA14 GLY 7 HA3 -0.02 0.12 0.68 -0.51 4.01 4.29 1s4gA14 ARG 8 H -0.04 0.53 -0.46 -0.55 8.46 7.94 1s4gA14 ARG 8 HA -0.10 0.07 0.56 -0.75 4.34 4.12 1s4gA14 ARG 8 HB2 -0.06 0.08 -0.00 -0.04 1.90 1.88 1s4gA14 ARG 8 HB3 -0.12 -0.08 -0.12 -0.04 1.80 1.44 1s4gA14 ARG 8 HG2 -0.08 -0.15 -0.58 -0.04 1.67 0.82 1s4gA14 ARG 8 HG3 -0.04 0.11 -0.12 -0.04 1.67 1.57 1s4gA14 ARG 8 HD2 -0.08 0.01 -0.15 -0.04 3.22 2.95 1s4gA14 ARG 8 HD3 -0.04 -0.00 -0.10 -0.04 3.22 3.04 1s4gA14 CYS 9 H -0.12 0.40 -0.13 -0.55 8.50 8.10 1s4gA14 CYS 9 HA -0.05 0.06 0.25 -0.75 4.58 4.09 1s4gA14 CYS 9 HB2 0.01 -0.17 -0.02 -0.04 2.97 2.75 1s4gA14 CYS 9 HB3 0.00 0.06 0.09 -0.04 2.97 3.07 1s4gA14 THR 10 H -0.04 0.19 0.04 -0.55 8.28 7.93 1s4gA14 THR 10 HA -0.00 0.10 0.35 -0.75 4.39 4.08 1s4gA14 THR 10 HB 0.02 0.10 0.02 -0.04 4.32 4.42 1s4gA14 THR 10 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 1s4gA14 GLU 11 H 0.01 -0.09 -0.42 -0.55 8.60 7.55 1s4gA14 GLU 11 HA 0.02 0.09 0.35 -0.75 4.29 4.01 1s4gA14 GLU 11 HB2 0.06 -0.06 -0.06 -0.04 2.09 1.98 1s4gA14 GLU 11 HB3 0.06 0.06 -0.05 -0.04 1.99 2.02 1s4gA14 GLU 11 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 1s4gA14 GLU 11 HG3 0.02 -0.11 0.03 -0.04 2.34 2.24 1s4gA14 GLY 12 H 0.04 0.10 -0.42 -0.55 8.43 7.60 1s4gA14 GLY 12 HA2 0.07 0.17 0.75 -0.51 4.01 4.48 1s4gA14 GLY 12 HA3 0.07 -0.08 0.36 -0.51 4.01 3.85 1s4gA14 PHE 13 H 0.07 0.22 0.26 -0.55 8.34 8.34 1s4gA14 PHE 13 HA 0.01 0.10 0.34 -0.75 4.62 4.31 1s4gA14 PHE 13 HB2 0.00 0.17 0.00 -0.04 3.15 3.28 1s4gA14 PHE 13 HB3 0.00 -0.06 -0.03 -0.04 3.06 2.93 1s4gA14 PHE 13 HD2 0.00 0.03 -0.09 -0.04 7.28 7.18 1s4gA14 PHE 13 HE2 0.00 0.02 -0.07 -0.04 7.38 7.28 1s4gA14 PHE 13 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1s4gA14 ASN 14 H -1.53 0.22 -0.02 -0.55 8.53 6.65 1s4gA14 ASN 14 HA -0.31 -0.13 0.58 -0.75 4.76 4.14 1s4gA14 ASN 14 HB2 -0.63 0.06 0.13 -0.04 2.88 2.40 1s4gA14 ASN 14 HB3 -0.29 0.07 0.04 -0.04 2.79 2.57 1s4gA14 ASN 14 HD21 -0.13 0.10 -0.23 -0.04 7.03 6.73 1s4gA14 ASN 14 HD22 -0.10 -0.09 -0.23 -0.04 7.74 7.29 1s4gA14 VAL 15 H -0.17 0.60 0.14 -0.55 8.24 8.26 1s4gA14 VAL 15 HA -0.03 0.14 0.56 -0.75 4.13 4.06 1s4gA14 VAL 15 HB 0.29 0.05 -0.16 -0.04 2.12 2.26 1s4gA14 VAL 15 HG13 0.16 -0.00 -0.16 -0.04 0.97 0.93 1s4gA14 VAL 15 HG23 0.09 0.01 -0.13 -0.04 0.95 0.88 1s4gA14 ASP 16 H 0.01 0.19 0.01 -0.55 8.40 8.06 1s4gA14 ASP 16 HA -0.01 0.10 0.48 -0.75 4.63 4.45 1s4gA14 ASP 16 HB2 0.01 -0.02 0.20 -0.04 2.71 2.85 1s4gA14 ASP 16 HB3 0.00 0.11 0.13 -0.04 2.70 2.90 1s4gA14 LYS 17 H 0.00 0.51 0.00 -0.55 8.42 8.38 1s4gA14 LYS 17 HA 0.02 0.12 0.52 -0.75 4.32 4.22 1s4gA14 LYS 17 HB2 0.01 -0.13 -0.09 -0.04 1.87 1.62 1s4gA14 LYS 17 HB3 0.03 0.03 -0.10 -0.04 1.79 1.71 1s4gA14 LYS 17 HG2 0.01 0.33 0.07 -0.04 1.46 1.83 1s4gA14 LYS 17 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.28 1s4gA14 LYS 17 HD2 0.01 -0.26 -0.05 -0.04 1.69 1.35 1s4gA14 LYS 17 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 1s4gA14 LYS 17 HE2 0.03 -0.13 0.09 -0.04 2.99 2.94 1s4gA14 LYS 17 HE3 0.03 0.13 0.20 -0.04 2.99 3.30 1s4gA14 LYS 18 H 0.00 0.16 0.08 -0.55 8.42 8.10 1s4gA14 LYS 18 HA 0.02 -0.11 0.71 -0.75 4.32 4.18 1s4gA14 LYS 18 HB2 -0.01 0.00 0.15 -0.04 1.87 1.97 1s4gA14 LYS 18 HB3 0.00 0.12 0.02 -0.04 1.79 1.90 1s4gA14 LYS 18 HG2 0.05 -0.16 0.08 -0.04 1.46 1.39 1s4gA14 LYS 18 HG3 0.03 0.03 0.01 -0.04 1.46 1.48 1s4gA14 LYS 18 HD2 0.00 -0.01 0.06 -0.04 1.69 1.71 1s4gA14 LYS 18 HD3 -0.00 0.23 0.12 -0.04 1.68 1.99 1s4gA14 LYS 18 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1s4gA14 LYS 18 HE3 0.04 -0.19 -0.03 -0.04 2.99 2.76 1s4gA14 CYS 19 H -0.02 0.16 -0.13 -0.55 8.50 7.96 1s4gA14 CYS 19 HA -0.04 0.06 0.34 -0.75 4.58 4.19 1s4gA14 CYS 19 HB2 -0.05 0.14 -0.65 -0.04 2.97 2.36 1s4gA14 CYS 19 HB3 -0.07 -0.09 -0.22 -0.04 2.97 2.55 1s4gA14 GLN 20 H -0.02 0.12 -0.14 -0.55 8.47 7.88 1s4gA14 GLN 20 HA -0.01 0.19 0.76 -0.75 4.36 4.54 1s4gA14 GLN 20 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 1s4gA14 GLN 20 HB3 0.01 -0.08 0.13 -0.04 2.02 2.03 1s4gA14 GLN 20 HG2 0.01 -0.00 -0.17 -0.04 2.40 2.20 1s4gA14 GLN 20 HG3 0.01 0.05 0.00 -0.04 2.39 2.41 1s4gA14 GLN 20 HE21 0.04 -0.08 0.03 -0.04 6.97 6.92 1s4gA14 GLN 20 HE22 0.06 0.01 -0.00 -0.04 7.69 7.72 1s4gA14 CYS 21 H -0.02 0.04 -0.10 -0.55 8.50 7.87 1s4gA14 CYS 21 HA -0.03 0.11 0.17 -0.75 4.58 4.07 1s4gA14 CYS 21 HB2 -0.00 0.22 0.07 -0.04 2.97 3.23 1s4gA14 CYS 21 HB3 0.01 -0.09 -0.03 -0.04 2.97 2.82 1s4gA14 ASP 22 H 0.01 0.13 0.06 -0.55 8.40 8.06 1s4gA14 ASP 22 HA 0.07 0.13 0.42 -0.75 4.63 4.50 1s4gA14 ASP 22 HB2 0.14 0.01 -0.07 -0.04 2.71 2.75 1s4gA14 ASP 22 HB3 0.10 0.10 0.02 -0.04 2.70 2.87 1s4gA14 GLU 23 H -0.54 0.34 0.32 -0.55 8.60 8.17 1s4gA14 GLU 23 HA -0.21 0.22 0.75 -0.75 4.29 4.30 1s4gA14 GLU 23 HB2 -0.24 -0.15 0.10 -0.04 2.09 1.76 1s4gA14 GLU 23 HB3 -0.15 0.04 0.21 -0.04 1.99 2.04 1s4gA14 GLU 23 HG2 -0.11 -0.09 -0.59 -0.04 2.34 1.51 1s4gA14 GLU 23 HG3 -0.08 0.13 0.01 -0.04 2.34 2.36 1s4gA14 LEU 24 H -0.19 0.56 0.35 -0.55 8.37 8.53 1s4gA14 LEU 24 HA -0.20 0.08 0.52 -0.75 4.35 4.01 1s4gA14 LEU 24 HB2 -0.06 0.30 0.21 -0.04 1.64 2.05 1s4gA14 LEU 24 HB3 -0.06 -0.13 0.13 -0.04 1.64 1.54 1s4gA14 LEU 24 HG 0.04 0.09 0.10 -0.04 1.64 1.83 1s4gA14 LEU 24 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1s4gA14 LEU 24 HD23 0.09 -0.04 -0.05 -0.04 0.89 0.85 1s4gA14 CYS 25 H -0.19 0.07 -0.13 -0.55 8.50 7.70 1s4gA14 CYS 25 HA -0.04 0.05 0.34 -0.75 4.58 4.17 1s4gA14 CYS 25 HB2 -0.07 -0.00 -0.01 -0.04 2.97 2.84 1s4gA14 CYS 25 HB3 0.02 0.12 -0.15 -0.04 2.97 2.92 1s4gA14 SER 26 H -0.33 -0.05 -0.20 -0.55 8.46 7.33 1s4gA14 SER 26 HA -0.09 0.30 0.10 -0.75 4.49 4.05 1s4gA14 SER 26 HB2 -0.10 -0.11 0.16 -0.04 3.95 3.86 1s4gA14 SER 26 HB3 -0.21 -0.07 0.22 -0.04 3.93 3.83 1s4gA14 TYR 27 H -0.66 0.33 -0.31 -0.55 8.29 7.09 1s4gA14 TYR 27 HA -0.08 -0.01 0.33 -0.75 4.56 4.05 1s4gA14 TYR 27 HB2 -0.54 0.15 0.05 -0.04 3.06 2.69 1s4gA14 TYR 27 HB3 -0.14 -0.06 0.08 -0.04 2.98 2.82 1s4gA14 TYR 27 HD2 -0.15 0.03 -0.01 -0.04 7.15 6.97 1s4gA14 TYR 27 HE2 -0.06 -0.09 -0.17 -0.04 6.85 6.49 1s4gA14 TYR 28 H -0.21 0.44 -0.31 -0.55 8.29 7.66 1s4gA14 TYR 28 HA 0.06 0.06 0.80 -0.75 4.56 4.73 1s4gA14 TYR 28 HB2 0.03 0.06 0.20 -0.04 3.06 3.31 1s4gA14 TYR 28 HB3 0.03 -0.09 0.06 -0.04 2.98 2.95 1s4gA14 TYR 28 HD2 0.05 0.00 -0.07 -0.04 7.15 7.09 1s4gA14 TYR 28 HE2 0.05 -0.06 -0.05 -0.04 6.85 6.75 1s4gA14 GLN 29 H 0.11 0.68 0.23 -0.55 8.47 8.93 1s4gA14 GLN 29 HA 0.07 0.08 0.53 -0.75 4.36 4.29 1s4gA14 GLN 29 HB2 0.07 -0.11 0.11 -0.04 2.15 2.18 1s4gA14 GLN 29 HB3 0.09 0.11 -0.23 -0.04 2.02 1.95 1s4gA14 GLN 29 HG2 0.08 -0.02 -0.30 -0.04 2.40 2.12 1s4gA14 GLN 29 HG3 0.07 -0.02 -0.07 -0.04 2.39 2.32 1s4gA14 GLN 29 HE21 0.09 0.03 -0.07 -0.04 6.97 6.98 1s4gA14 GLN 29 HE22 0.20 -0.03 0.06 -0.04 7.69 7.89 1s4gA14 SER 30 H 0.06 0.07 0.07 -0.55 8.46 8.11 1s4gA14 SER 30 HA 0.09 -0.20 0.20 -0.75 4.49 3.83 1s4gA14 SER 30 HB2 0.25 0.16 0.10 -0.04 3.95 4.43 1s4gA14 SER 30 HB3 0.12 -0.09 -0.06 -0.04 3.93 3.86 1s4gA14 CYS 31 H 0.07 0.53 0.12 -0.55 8.50 8.68 1s4gA14 CYS 31 HA -0.07 0.13 0.36 -0.75 4.58 4.24 1s4gA14 CYS 31 HB2 -0.04 0.14 0.20 -0.04 2.97 3.23 1s4gA14 CYS 31 HB3 -0.07 -0.03 0.13 -0.04 2.97 2.95 1s4gA14 CYS 32 H -0.04 0.24 0.31 -0.55 8.50 8.46 1s4gA14 CYS 32 HA -0.02 0.11 0.38 -0.75 4.58 4.29 1s4gA14 CYS 32 HB2 -0.03 0.01 0.15 -0.04 2.97 3.05 1s4gA14 CYS 32 HB3 -0.00 0.05 0.01 -0.04 2.97 2.99 1s4gA14 THR 33 H 0.00 0.41 -0.07 -0.55 8.28 8.07 1s4gA14 THR 33 HA 0.02 0.08 0.39 -0.75 4.39 4.12 1s4gA14 THR 33 HB 0.04 -0.03 0.01 -0.04 4.32 4.30 1s4gA14 THR 33 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 1s4gA14 ASP 34 H 0.03 0.03 -0.65 -0.55 8.40 7.27 1s4gA14 ASP 34 HA 0.03 0.19 0.41 -0.75 4.63 4.51 1s4gA14 ASP 34 HB2 0.07 0.01 0.08 -0.04 2.71 2.83 1s4gA14 ASP 34 HB3 0.04 0.17 -0.05 -0.04 2.70 2.82 1s4gA14 TYR 35 H 0.17 0.05 0.07 -0.55 8.29 8.03 1s4gA14 TYR 35 HA -0.00 0.01 0.36 -0.75 4.56 4.17 1s4gA14 TYR 35 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.13 1s4gA14 TYR 35 HB3 0.00 -0.10 0.21 -0.04 2.98 3.06 1s4gA14 TYR 35 HD2 -0.01 -0.05 0.03 -0.04 7.15 7.08 1s4gA14 TYR 35 HE2 -0.02 -0.01 0.03 -0.04 6.85 6.81 1s4gA14 THR 36 H -0.24 0.06 0.25 -0.55 8.28 7.80 1s4gA14 THR 36 HA -0.22 0.17 0.63 -0.75 4.39 4.21 1s4gA14 THR 36 HB -0.12 0.23 0.15 -0.04 4.32 4.53 1s4gA14 THR 36 HG23 -0.15 -0.02 0.02 -0.04 1.22 1.03 1s4gA14 ALA 37 H -0.20 0.18 0.08 -0.55 8.40 7.92 1s4gA14 ALA 37 HA -0.13 -0.00 0.39 -0.75 4.34 3.83 1s4gA14 ALA 37 HB3 -0.24 0.03 0.03 -0.04 1.41 1.19 1s4gA14 GLU 38 H -0.29 0.59 -0.56 -0.55 8.60 7.79 1s4gA14 GLU 38 HA 0.02 -0.04 0.62 -0.75 4.29 4.14 1s4gA14 GLU 38 HB2 0.14 0.06 -0.09 -0.04 2.09 2.16 1s4gA14 GLU 38 HB3 0.24 0.26 -0.08 -0.04 1.99 2.37 1s4gA14 GLU 38 HG2 0.09 -0.05 0.08 -0.04 2.34 2.42 1s4gA14 GLU 38 HG3 0.13 0.15 -0.23 -0.04 2.34 2.35 1s4gA14 CYS 39 H 0.06 -0.05 0.14 -0.55 8.50 8.11 1s4gA14 CYS 39 HA -0.02 0.04 0.57 -0.75 4.58 4.41 1s4gA14 CYS 39 HB2 0.01 0.02 0.32 -0.04 2.97 3.27 1s4gA14 CYS 39 HB3 0.06 -0.09 0.23 -0.04 2.97 3.13 1s4gA14 LYS 40 H 0.14 -0.05 -0.03 -0.55 8.42 7.92 1s4gA14 LYS 40 HA 0.09 0.15 0.30 -0.75 4.32 4.10 1s4gA14 LYS 40 HB2 0.20 -0.07 -0.07 -0.04 1.87 1.89 1s4gA14 LYS 40 HB3 0.11 0.09 -0.07 -0.04 1.79 1.87 1s4gA14 LYS 40 HG2 0.07 0.06 -0.02 -0.04 1.46 1.53 1s4gA14 LYS 40 HG3 0.09 -0.13 0.03 -0.04 1.46 1.41 1s4gA14 LYS 40 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 1s4gA14 LYS 40 HD3 0.02 0.06 -0.02 -0.04 1.68 1.69 1s4gA14 LYS 40 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 1s4gA14 LYS 40 HE3 0.30 -0.08 -0.11 -0.04 2.99 3.06 1s4gA14 PRO 41 HA -0.01 0.15 0.60 -0.51 4.44 4.66 1s4gA14 PRO 41 HB2 -0.07 0.02 0.19 -0.04 2.28 2.37 1s4gA14 PRO 41 HB3 0.03 -0.02 0.10 -0.04 2.02 2.10 1s4gA14 PRO 41 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 1s4gA14 PRO 41 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1s4gA14 PRO 41 HD2 0.07 0.06 0.10 -0.04 3.68 3.87 1s4gA14 PRO 41 HD3 0.08 0.19 0.06 -0.04 3.65 3.94 1s4gA14 GLN 42 H 0.09 0.63 -0.38 -0.55 8.47 8.26 1s4gA14 GLN 42 HA -0.10 0.12 0.63 -0.75 4.36 4.27 1s4gA14 GLN 42 HB2 0.29 -0.05 -0.22 -0.04 2.15 2.13 1s4gA14 GLN 42 HB3 0.24 -0.02 -0.00 -0.04 2.02 2.20 1s4gA14 GLN 42 HG2 0.05 0.11 -0.11 -0.04 2.40 2.41 1s4gA14 GLN 42 HG3 0.08 -0.10 -0.66 -0.04 2.39 1.66 1s4gA14 GLN 42 HE21 0.04 0.04 -0.07 -0.04 6.97 6.94 1s4gA14 GLN 42 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 1s4gA14 VAL 43 H -0.13 0.12 0.08 -0.55 8.24 7.76 1s4gA14 VAL 43 HA -0.09 0.05 0.33 -0.75 4.13 3.66 1s4gA14 VAL 43 HB -0.25 -0.02 0.10 -0.04 2.12 1.90 1s4gA14 VAL 43 HG13 -0.14 0.04 -0.07 -0.04 0.97 0.76 1s4gA14 VAL 43 HG23 -0.09 0.01 0.03 -0.04 0.95 0.86 1s4gA14 THR 44 H -0.10 0.11 0.16 -0.55 8.28 7.91 1s4gA14 THR 44 HA -0.29 -0.03 0.36 -0.75 4.39 3.67 1s4gA14 THR 44 HB -0.03 0.03 -0.12 -0.04 4.32 4.16 1s4gA14 THR 44 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.13 1s4gA14 ARG 45 H -0.03 0.03 0.00 -0.55 8.46 7.91 1s4gA14 ARG 45 HA -0.01 0.10 0.42 -0.75 4.34 4.09 1s4gA14 ARG 45 HB2 -0.09 0.19 -0.07 -0.04 1.90 1.89 1s4gA14 ARG 45 HB3 0.16 -0.06 0.07 -0.04 1.80 1.93 1s4gA14 ARG 45 HG2 0.09 -0.01 -0.08 -0.04 1.67 1.63 1s4gA14 ARG 45 HG3 0.03 0.02 0.04 -0.04 1.67 1.72 1s4gA14 ARG 45 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.22 1s4gA14 ARG 45 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 1s4gA14 GLY 46 H 0.37 0.26 0.18 -0.55 8.43 8.70 1s4gA14 GLY 46 HA2 0.12 0.18 0.37 -0.51 4.01 4.17 1s4gA14 GLY 46 HA3 0.09 0.05 0.29 -0.51 4.01 3.93 1s4gA14 ASP 47 H 0.04 0.15 0.14 -0.55 8.40 8.18 1s4gA14 ASP 47 HA -0.01 0.07 0.43 -0.75 4.63 4.37 1s4gA14 ASP 47 HB2 -0.03 0.05 0.08 -0.04 2.71 2.77 1s4gA14 ASP 47 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1s4gA14 VAL 48 H -0.15 0.14 0.39 -0.55 8.24 8.07 1s4gA14 VAL 48 HA -0.18 0.09 0.56 -0.75 4.13 3.85 1s4gA14 VAL 48 HB -0.38 -0.01 0.08 -0.04 2.12 1.77 1s4gA14 VAL 48 HG13 -0.15 -0.00 0.07 -0.04 0.97 0.84 1s4gA14 VAL 48 HG23 -0.96 0.01 0.04 -0.04 0.95 -0.01 1s4gA14 PHE 49 H -0.27 0.43 -0.20 -0.55 8.34 7.75 1s4gA14 PHE 49 HA 0.01 0.07 0.58 -0.75 4.62 4.53 1s4gA14 PHE 49 HB2 0.01 -0.07 -0.13 -0.04 3.15 2.92 1s4gA14 PHE 49 HB3 0.02 -0.11 0.05 -0.04 3.06 2.98 1s4gA14 PHE 49 HD2 0.02 -0.10 0.01 -0.04 7.28 7.17 1s4gA14 PHE 49 HE2 0.01 -0.06 -0.07 -0.04 7.38 7.23 1s4gA14 PHE 49 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.22 1s4gA14 THR 50 H 0.17 -0.03 0.03 -0.55 8.28 7.90 1s4gA14 THR 50 HA 0.06 -0.08 0.28 -0.75 4.39 3.88 1s4gA14 THR 50 HB 0.05 0.14 0.26 -0.04 4.32 4.74 1s4gA14 THR 50 HG23 0.03 -0.05 -0.22 -0.04 1.22 0.94 1s4gA14 MET 51 H 0.03 -0.03 0.09 -0.55 8.47 8.01 1s4gA14 MET 51 HA -0.01 0.23 0.08 -0.75 4.52 4.07 1s4gA14 MET 51 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 1s4gA14 MET 51 HB3 -0.01 0.27 -0.29 -0.04 2.03 1.96 1s4gA14 MET 51 HG2 0.03 -0.12 -0.29 -0.04 2.63 2.20 1s4gA14 MET 51 HG3 0.01 -0.13 0.04 -0.04 2.56 2.44 1s4gA14 MET 51 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06