============================================================================= 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 11.550 2.253 -0.248 -99.200 -91.000 TYR 27 0.840 2.968 -10.074 -1.476 -99.200 -91.000 TYR 28 0.840 -3.936 -7.465 6.149 -99.200 -91.000 TYR 35 0.840 -11.034 -3.403 -2.360 -99.200 -91.000 PHE 49 1.000 -11.646 8.337 -3.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA2 ASP 1 HA -0.04 0.08 0.24 -0.75 4.63 4.15 1s4gA2 ASP 1 HB2 -0.09 -0.02 -0.24 -0.04 2.71 2.31 1s4gA2 ASP 1 HB3 -0.08 0.00 -0.25 -0.04 2.70 2.33 1s4gA2 GLN 2 H -0.03 0.05 0.11 -0.55 8.47 8.05 1s4gA2 GLN 2 HA -0.02 0.17 0.49 -0.75 4.36 4.24 1s4gA2 GLN 2 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 1s4gA2 GLN 2 HB3 -0.02 0.09 0.05 -0.04 2.02 2.10 1s4gA2 GLN 2 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 1s4gA2 GLN 2 HG3 -0.02 0.07 0.06 -0.04 2.39 2.47 1s4gA2 GLN 2 HE21 -0.02 0.09 0.07 -0.04 6.97 7.07 1s4gA2 GLN 2 HE22 -0.02 -0.01 0.12 -0.04 7.69 7.74 1s4gA2 GLU 3 H -0.04 -0.06 -0.20 -0.55 8.60 7.75 1s4gA2 GLU 3 HA -0.02 0.20 0.45 -0.75 4.29 4.17 1s4gA2 GLU 3 HB2 -0.05 -0.08 -0.07 -0.04 2.09 1.85 1s4gA2 GLU 3 HB3 -0.02 0.11 0.07 -0.04 1.99 2.11 1s4gA2 GLU 3 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 1s4gA2 GLU 3 HG3 -0.01 0.07 -0.11 -0.04 2.34 2.25 1s4gA2 SER 4 H -0.03 0.36 -0.98 -0.55 8.46 7.26 1s4gA2 SER 4 HA -0.03 0.09 0.25 -0.75 4.49 4.05 1s4gA2 SER 4 HB2 -0.02 0.12 -0.08 -0.04 3.95 3.93 1s4gA2 SER 4 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 1s4gA2 CYS 5 H -0.06 0.20 -0.12 -0.55 8.50 7.98 1s4gA2 CYS 5 HA -0.08 -0.14 0.11 -0.75 4.58 3.72 1s4gA2 CYS 5 HB2 -0.03 0.20 -0.11 -0.04 2.97 2.99 1s4gA2 CYS 5 HB3 -0.04 0.02 0.02 -0.04 2.97 2.93 1s4gA2 LYS 6 H -0.20 -0.17 -0.27 -0.55 8.42 7.22 1s4gA2 LYS 6 HA -0.35 0.27 0.51 -0.75 4.32 4.00 1s4gA2 LYS 6 HB2 -0.32 -0.27 0.02 -0.04 1.87 1.26 1s4gA2 LYS 6 HB3 -0.58 0.06 -0.01 -0.04 1.79 1.22 1s4gA2 LYS 6 HG2 -0.11 0.08 -0.72 -0.04 1.46 0.67 1s4gA2 LYS 6 HG3 -0.07 -0.06 -0.11 -0.04 1.46 1.19 1s4gA2 LYS 6 HD2 -0.00 -0.08 0.01 -0.04 1.69 1.57 1s4gA2 LYS 6 HD3 -0.09 0.13 0.16 -0.04 1.68 1.84 1s4gA2 LYS 6 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1s4gA2 LYS 6 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.89 1s4gA2 GLY 7 H -0.38 -0.02 0.04 -0.55 8.43 7.52 1s4gA2 GLY 7 HA2 -0.26 0.28 0.76 -0.51 4.01 4.28 1s4gA2 GLY 7 HA3 -0.12 -0.05 0.39 -0.51 4.01 3.72 1s4gA2 ARG 8 H -0.09 0.07 0.10 -0.55 8.46 8.00 1s4gA2 ARG 8 HA -0.05 0.04 0.46 -0.75 4.34 4.04 1s4gA2 ARG 8 HB2 -0.04 0.00 0.21 -0.04 1.90 2.04 1s4gA2 ARG 8 HB3 -0.03 0.10 -0.01 -0.04 1.80 1.82 1s4gA2 ARG 8 HG2 -0.02 -0.07 -0.18 -0.04 1.67 1.36 1s4gA2 ARG 8 HG3 -0.01 -0.16 0.02 -0.04 1.67 1.49 1s4gA2 ARG 8 HD2 -0.01 0.05 -0.44 -0.04 3.22 2.77 1s4gA2 ARG 8 HD3 0.01 0.16 -0.31 -0.04 3.22 3.03 1s4gA2 CYS 9 H -0.06 0.40 0.04 -0.55 8.50 8.34 1s4gA2 CYS 9 HA -0.05 0.15 0.64 -0.75 4.58 4.57 1s4gA2 CYS 9 HB2 -0.06 -0.03 -0.06 -0.04 2.97 2.79 1s4gA2 CYS 9 HB3 -0.02 0.01 0.18 -0.04 2.97 3.10 1s4gA2 THR 10 H -0.04 0.58 -0.17 -0.55 8.28 8.09 1s4gA2 THR 10 HA -0.06 -0.07 0.53 -0.75 4.39 4.03 1s4gA2 THR 10 HB -0.05 -0.12 -0.09 -0.04 4.32 4.01 1s4gA2 THR 10 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.08 1s4gA2 GLU 11 H -0.03 -0.02 -0.31 -0.55 8.60 7.70 1s4gA2 GLU 11 HA -0.03 0.08 0.41 -0.75 4.29 4.00 1s4gA2 GLU 11 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.02 1s4gA2 GLU 11 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.98 1s4gA2 GLU 11 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 1s4gA2 GLU 11 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 1s4gA2 GLY 12 H 0.01 0.13 0.03 -0.55 8.43 8.05 1s4gA2 GLY 12 HA2 0.05 -0.00 0.39 -0.51 4.01 3.94 1s4gA2 GLY 12 HA3 0.06 0.13 0.60 -0.51 4.01 4.28 1s4gA2 PHE 13 H 0.08 0.67 -0.32 -0.55 8.34 8.22 1s4gA2 PHE 13 HA 0.00 0.06 0.32 -0.75 4.62 4.25 1s4gA2 PHE 13 HB2 0.01 0.09 -0.03 -0.04 3.15 3.18 1s4gA2 PHE 13 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.96 1s4gA2 PHE 13 HD2 0.01 0.00 -0.13 -0.04 7.28 7.12 1s4gA2 PHE 13 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1s4gA2 PHE 13 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1s4gA2 ASN 14 H -1.45 0.12 0.04 -0.55 8.53 6.70 1s4gA2 ASN 14 HA -0.26 0.16 0.51 -0.75 4.76 4.42 1s4gA2 ASN 14 HB2 -0.38 -0.01 0.12 -0.04 2.88 2.57 1s4gA2 ASN 14 HB3 -0.58 -0.03 0.20 -0.04 2.79 2.33 1s4gA2 ASN 14 HD21 -0.15 -0.04 -0.14 -0.04 7.03 6.66 1s4gA2 ASN 14 HD22 -0.09 -0.05 -0.07 -0.04 7.74 7.49 1s4gA2 VAL 15 H -0.06 0.55 0.25 -0.55 8.24 8.42 1s4gA2 VAL 15 HA 0.11 0.13 0.68 -0.75 4.13 4.29 1s4gA2 VAL 15 HB 0.06 -0.05 0.18 -0.04 2.12 2.27 1s4gA2 VAL 15 HG13 0.10 -0.04 -0.03 -0.04 0.97 0.96 1s4gA2 VAL 15 HG23 0.24 0.05 -0.03 -0.04 0.95 1.17 1s4gA2 ASP 16 H -0.02 0.18 0.02 -0.55 8.40 8.04 1s4gA2 ASP 16 HA -0.02 -0.07 0.45 -0.75 4.63 4.24 1s4gA2 ASP 16 HB2 -0.04 0.09 -0.25 -0.04 2.71 2.46 1s4gA2 ASP 16 HB3 -0.03 -0.05 -0.05 -0.04 2.70 2.53 1s4gA2 LYS 17 H -0.02 -0.16 0.08 -0.55 8.42 7.77 1s4gA2 LYS 17 HA -0.03 0.24 0.73 -0.75 4.32 4.51 1s4gA2 LYS 17 HB2 -0.01 -0.21 0.07 -0.04 1.87 1.68 1s4gA2 LYS 17 HB3 -0.01 0.07 -0.04 -0.04 1.79 1.77 1s4gA2 LYS 17 HG2 -0.03 0.07 -0.14 -0.04 1.46 1.32 1s4gA2 LYS 17 HG3 -0.02 0.15 -0.59 -0.04 1.46 0.96 1s4gA2 LYS 17 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 1s4gA2 LYS 17 HD3 -0.00 0.08 -0.06 -0.04 1.68 1.66 1s4gA2 LYS 17 HE2 0.00 -0.17 -0.03 -0.04 2.99 2.75 1s4gA2 LYS 17 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1s4gA2 LYS 18 H -0.01 -0.18 0.10 -0.55 8.42 7.78 1s4gA2 LYS 18 HA 0.02 0.19 0.57 -0.75 4.32 4.34 1s4gA2 LYS 18 HB2 0.03 0.25 -0.04 -0.04 1.87 2.08 1s4gA2 LYS 18 HB3 0.03 0.12 -0.09 -0.04 1.79 1.81 1s4gA2 LYS 18 HG2 0.01 -0.05 -0.17 -0.04 1.46 1.21 1s4gA2 LYS 18 HG3 0.01 -0.22 -0.07 -0.04 1.46 1.14 1s4gA2 LYS 18 HD2 0.03 0.12 0.02 -0.04 1.69 1.82 1s4gA2 LYS 18 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.57 1s4gA2 LYS 18 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1s4gA2 LYS 18 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.89 1s4gA2 CYS 19 H -0.00 -0.05 -0.04 -0.55 8.50 7.86 1s4gA2 CYS 19 HA -0.02 0.02 0.32 -0.75 4.58 4.16 1s4gA2 CYS 19 HB2 0.05 0.23 0.13 -0.04 2.97 3.34 1s4gA2 CYS 19 HB3 0.03 0.16 -0.38 -0.04 2.97 2.74 1s4gA2 GLN 20 H -0.04 0.29 0.24 -0.55 8.47 8.41 1s4gA2 GLN 20 HA -0.03 0.07 0.59 -0.75 4.36 4.23 1s4gA2 GLN 20 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 1s4gA2 GLN 20 HB3 -0.00 0.02 0.17 -0.04 2.02 2.16 1s4gA2 GLN 20 HG2 -0.00 0.14 0.11 -0.04 2.40 2.61 1s4gA2 GLN 20 HG3 -0.00 -0.16 -0.42 -0.04 2.39 1.76 1s4gA2 GLN 20 HE21 0.01 -0.10 0.01 -0.04 6.97 6.85 1s4gA2 GLN 20 HE22 0.01 0.09 -0.01 -0.04 7.69 7.74 1s4gA2 CYS 21 H -0.01 0.20 0.16 -0.55 8.50 8.29 1s4gA2 CYS 21 HA -0.02 0.17 0.36 -0.75 4.58 4.33 1s4gA2 CYS 21 HB2 0.02 -0.05 0.12 -0.04 2.97 3.03 1s4gA2 CYS 21 HB3 0.05 0.09 -0.00 -0.04 2.97 3.06 1s4gA2 ASP 22 H 0.02 -0.02 -0.18 -0.55 8.40 7.67 1s4gA2 ASP 22 HA 0.14 0.14 0.40 -0.75 4.63 4.56 1s4gA2 ASP 22 HB2 0.07 0.06 0.02 -0.04 2.71 2.82 1s4gA2 ASP 22 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 1s4gA2 GLU 23 H -0.05 0.10 -0.40 -0.55 8.60 7.70 1s4gA2 GLU 23 HA -0.01 0.15 0.29 -0.75 4.29 3.96 1s4gA2 GLU 23 HB2 -0.09 0.13 0.15 -0.04 2.09 2.24 1s4gA2 GLU 23 HB3 -0.06 -0.16 0.07 -0.04 1.99 1.79 1s4gA2 GLU 23 HG2 -0.01 0.33 0.04 -0.04 2.34 2.65 1s4gA2 GLU 23 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 1s4gA2 LEU 24 H -0.03 0.08 0.11 -0.55 8.37 7.99 1s4gA2 LEU 24 HA -0.05 0.17 0.44 -0.75 4.35 4.15 1s4gA2 LEU 24 HB2 -0.01 -0.08 0.14 -0.04 1.64 1.66 1s4gA2 LEU 24 HB3 0.07 0.10 0.10 -0.04 1.64 1.86 1s4gA2 LEU 24 HG 0.06 -0.11 0.12 -0.04 1.64 1.66 1s4gA2 LEU 24 HD13 0.06 0.03 0.08 -0.04 0.93 1.06 1s4gA2 LEU 24 HD23 0.19 0.04 0.02 -0.04 0.89 1.10 1s4gA2 CYS 25 H -0.09 -0.08 -0.15 -0.55 8.50 7.63 1s4gA2 CYS 25 HA 0.02 0.03 0.47 -0.75 4.58 4.35 1s4gA2 CYS 25 HB2 -0.03 -0.12 -0.11 -0.04 2.97 2.67 1s4gA2 CYS 25 HB3 -0.08 -0.08 -0.02 -0.04 2.97 2.75 1s4gA2 SER 26 H -0.34 0.28 -0.36 -0.55 8.46 7.49 1s4gA2 SER 26 HA -0.12 -0.02 0.19 -0.75 4.49 3.78 1s4gA2 SER 26 HB2 -0.21 0.06 0.13 -0.04 3.95 3.89 1s4gA2 SER 26 HB3 -0.66 0.22 0.03 -0.04 3.93 3.48 1s4gA2 TYR 27 H -0.58 0.38 -0.45 -0.55 8.29 7.09 1s4gA2 TYR 27 HA 0.03 0.08 0.56 -0.75 4.56 4.48 1s4gA2 TYR 27 HB2 0.06 0.07 0.07 -0.04 3.06 3.23 1s4gA2 TYR 27 HB3 0.04 -0.04 0.06 -0.04 2.98 2.99 1s4gA2 TYR 27 HD2 0.03 -0.01 -0.09 -0.04 7.15 7.03 1s4gA2 TYR 27 HE2 0.02 -0.03 -0.11 -0.04 6.85 6.69 1s4gA2 TYR 28 H 0.12 0.27 -0.03 -0.55 8.29 8.11 1s4gA2 TYR 28 HA 0.04 0.04 0.59 -0.75 4.56 4.48 1s4gA2 TYR 28 HB2 0.01 0.08 0.16 -0.04 3.06 3.27 1s4gA2 TYR 28 HB3 -0.02 -0.01 0.31 -0.04 2.98 3.22 1s4gA2 TYR 28 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 1s4gA2 TYR 28 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.69 1s4gA2 GLN 29 H 0.12 0.65 0.10 -0.55 8.47 8.78 1s4gA2 GLN 29 HA -0.14 0.11 0.55 -0.75 4.36 4.13 1s4gA2 GLN 29 HB2 0.01 -0.11 -0.02 -0.04 2.15 1.99 1s4gA2 GLN 29 HB3 -0.06 0.01 -0.09 -0.04 2.02 1.83 1s4gA2 GLN 29 HG2 -1.24 0.03 -0.44 -0.04 2.40 0.70 1s4gA2 GLN 29 HG3 -0.36 -0.09 -0.10 -0.04 2.39 1.80 1s4gA2 GLN 29 HE21 -0.33 0.57 0.24 -0.04 6.97 7.41 1s4gA2 GLN 29 HE22 -0.16 -0.07 0.06 -0.04 7.69 7.48 1s4gA2 SER 30 H -0.04 0.15 -0.01 -0.55 8.46 8.02 1s4gA2 SER 30 HA -0.04 0.18 0.29 -0.75 4.49 4.16 1s4gA2 SER 30 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 1s4gA2 SER 30 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.90 1s4gA2 CYS 31 H -0.04 0.57 0.35 -0.55 8.50 8.83 1s4gA2 CYS 31 HA -0.19 0.09 0.72 -0.75 4.58 4.44 1s4gA2 CYS 31 HB2 -0.01 0.19 0.05 -0.04 2.97 3.16 1s4gA2 CYS 31 HB3 -0.02 -0.13 0.13 -0.04 2.97 2.92 1s4gA2 CYS 32 H -0.15 0.22 -0.13 -0.55 8.50 7.89 1s4gA2 CYS 32 HA -0.06 -0.12 0.27 -0.75 4.58 3.92 1s4gA2 CYS 32 HB2 -0.04 0.12 -0.31 -0.04 2.97 2.70 1s4gA2 CYS 32 HB3 -0.05 0.09 -0.05 -0.04 2.97 2.92 1s4gA2 THR 33 H -0.05 0.40 -0.17 -0.55 8.28 7.92 1s4gA2 THR 33 HA -0.03 0.19 0.37 -0.75 4.39 4.16 1s4gA2 THR 33 HB -0.02 0.11 0.11 -0.04 4.32 4.48 1s4gA2 THR 33 HG23 -0.00 0.01 0.08 -0.04 1.22 1.26 1s4gA2 ASP 34 H -0.12 -0.00 -0.11 -0.55 8.40 7.62 1s4gA2 ASP 34 HA -0.06 0.19 0.70 -0.75 4.63 4.70 1s4gA2 ASP 34 HB2 -0.21 0.00 0.01 -0.04 2.71 2.47 1s4gA2 ASP 34 HB3 -0.15 0.14 -0.08 -0.04 2.70 2.56 1s4gA2 TYR 35 H -0.36 0.02 0.09 -0.55 8.29 7.49 1s4gA2 TYR 35 HA -0.04 0.07 0.62 -0.75 4.56 4.46 1s4gA2 TYR 35 HB2 -0.03 0.22 0.07 -0.04 3.06 3.29 1s4gA2 TYR 35 HB3 -0.05 -0.10 0.10 -0.04 2.98 2.89 1s4gA2 TYR 35 HD2 -0.02 0.20 -0.21 -0.04 7.15 7.08 1s4gA2 TYR 35 HE2 -0.02 0.07 -0.11 -0.04 6.85 6.76 1s4gA2 THR 36 H 0.05 0.08 0.17 -0.55 8.28 8.03 1s4gA2 THR 36 HA 0.08 0.14 0.26 -0.75 4.39 4.12 1s4gA2 THR 36 HB 0.22 0.02 0.05 -0.04 4.32 4.57 1s4gA2 THR 36 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 1s4gA2 ALA 37 H -0.01 0.11 0.03 -0.55 8.40 7.98 1s4gA2 ALA 37 HA 0.05 0.16 0.74 -0.75 4.34 4.54 1s4gA2 ALA 37 HB3 0.10 0.04 0.01 -0.04 1.41 1.52 1s4gA2 GLU 38 H 0.06 0.24 -0.13 -0.55 8.60 8.22 1s4gA2 GLU 38 HA 0.02 0.01 0.49 -0.75 4.29 4.06 1s4gA2 GLU 38 HB2 -0.03 0.05 -0.28 -0.04 2.09 1.80 1s4gA2 GLU 38 HB3 -0.04 0.11 -0.17 -0.04 1.99 1.84 1s4gA2 GLU 38 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.20 1s4gA2 GLU 38 HG3 0.01 -0.09 -0.05 -0.04 2.34 2.16 1s4gA2 CYS 39 H 0.04 -0.04 0.13 -0.55 8.50 8.09 1s4gA2 CYS 39 HA 0.11 0.09 0.52 -0.75 4.58 4.54 1s4gA2 CYS 39 HB2 0.04 -0.09 0.02 -0.04 2.97 2.90 1s4gA2 CYS 39 HB3 0.08 -0.14 0.16 -0.04 2.97 3.03 1s4gA2 LYS 40 H 0.08 -0.13 0.02 -0.55 8.42 7.84 1s4gA2 LYS 40 HA 0.11 0.14 0.48 -0.75 4.32 4.29 1s4gA2 LYS 40 HB2 0.00 -0.09 -0.01 -0.04 1.87 1.73 1s4gA2 LYS 40 HB3 -0.01 0.13 0.04 -0.04 1.79 1.91 1s4gA2 LYS 40 HG2 0.12 0.12 0.03 -0.04 1.46 1.68 1s4gA2 LYS 40 HG3 0.19 -0.09 0.03 -0.04 1.46 1.55 1s4gA2 LYS 40 HD2 0.02 0.08 0.02 -0.04 1.69 1.78 1s4gA2 LYS 40 HD3 0.07 0.03 0.02 -0.04 1.68 1.76 1s4gA2 LYS 40 HE2 0.01 -0.14 0.10 -0.04 2.99 2.93 1s4gA2 LYS 40 HE3 0.02 -0.03 0.10 -0.04 2.99 3.04 1s4gA2 PRO 41 HA -1.62 0.02 0.33 -0.51 4.44 2.66 1s4gA2 PRO 41 HB2 -0.22 0.06 -0.12 -0.04 2.28 1.96 1s4gA2 PRO 41 HB3 -0.35 0.02 0.00 -0.04 2.02 1.66 1s4gA2 PRO 41 HG2 -0.08 0.08 0.03 -0.04 2.03 2.01 1s4gA2 PRO 41 HG3 -0.11 0.06 0.04 -0.04 2.03 1.98 1s4gA2 PRO 41 HD2 -0.06 0.10 0.13 -0.04 3.68 3.80 1s4gA2 PRO 41 HD3 0.03 0.17 0.14 -0.04 3.65 3.94 1s4gA2 GLN 42 H -0.82 0.14 0.10 -0.55 8.47 7.34 1s4gA2 GLN 42 HA -0.22 0.07 0.23 -0.75 4.36 3.69 1s4gA2 GLN 42 HB2 -0.18 -0.05 0.20 -0.04 2.15 2.09 1s4gA2 GLN 42 HB3 -0.22 -0.01 0.15 -0.04 2.02 1.90 1s4gA2 GLN 42 HG2 -0.32 -0.04 -0.07 -0.04 2.40 1.93 1s4gA2 GLN 42 HG3 -0.30 -0.03 0.14 -0.04 2.39 2.16 1s4gA2 GLN 42 HE21 -1.24 0.40 0.10 -0.04 6.97 6.18 1s4gA2 GLN 42 HE22 -0.59 -0.02 0.03 -0.04 7.69 7.07 1s4gA2 VAL 43 H -0.20 0.13 -0.24 -0.55 8.24 7.37 1s4gA2 VAL 43 HA -0.11 -0.11 0.67 -0.75 4.13 3.83 1s4gA2 VAL 43 HB -0.10 0.06 0.08 -0.04 2.12 2.13 1s4gA2 VAL 43 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 1s4gA2 VAL 43 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.79 1s4gA2 THR 44 H -0.10 0.37 -0.14 -0.55 8.28 7.86 1s4gA2 THR 44 HA -0.08 0.14 0.30 -0.75 4.39 3.99 1s4gA2 THR 44 HB -0.07 0.21 -0.07 -0.04 4.32 4.35 1s4gA2 THR 44 HG23 -0.04 -0.03 -0.00 -0.04 1.22 1.11 1s4gA2 ARG 45 H -0.05 -0.22 -0.22 -0.55 8.46 7.42 1s4gA2 ARG 45 HA -0.03 0.20 0.36 -0.75 4.34 4.12 1s4gA2 ARG 45 HB2 -0.02 0.06 0.02 -0.04 1.90 1.93 1s4gA2 ARG 45 HB3 -0.02 0.15 0.01 -0.04 1.80 1.90 1s4gA2 ARG 45 HG2 -0.03 -0.17 -0.05 -0.04 1.67 1.38 1s4gA2 ARG 45 HG3 -0.02 0.04 -0.06 -0.04 1.67 1.59 1s4gA2 ARG 45 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1s4gA2 ARG 45 HD3 -0.01 0.07 -0.05 -0.04 3.22 3.18 1s4gA2 GLY 46 H -0.03 -0.07 0.13 -0.55 8.43 7.91 1s4gA2 GLY 46 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 1s4gA2 GLY 46 HA3 -0.02 0.16 0.45 -0.51 4.01 4.09 1s4gA2 ASP 47 H -0.04 -0.16 0.22 -0.55 8.40 7.87 1s4gA2 ASP 47 HA -0.00 0.22 0.67 -0.75 4.63 4.76 1s4gA2 ASP 47 HB2 -0.04 -0.02 0.20 -0.04 2.71 2.81 1s4gA2 ASP 47 HB3 -0.01 0.12 0.09 -0.04 2.70 2.86 1s4gA2 VAL 48 H -0.10 -0.01 0.15 -0.55 8.24 7.74 1s4gA2 VAL 48 HA -0.24 -0.05 0.20 -0.75 4.13 3.28 1s4gA2 VAL 48 HB 0.04 0.18 0.08 -0.04 2.12 2.38 1s4gA2 VAL 48 HG13 -0.29 -0.02 -0.07 -0.04 0.97 0.55 1s4gA2 VAL 48 HG23 -0.04 0.00 -0.39 -0.04 0.95 0.48 1s4gA2 PHE 49 H 0.07 0.66 -0.08 -0.55 8.34 8.44 1s4gA2 PHE 49 HA -0.00 0.05 0.59 -0.75 4.62 4.50 1s4gA2 PHE 49 HB2 -0.00 0.04 0.04 -0.04 3.15 3.18 1s4gA2 PHE 49 HB3 -0.00 -0.03 0.08 -0.04 3.06 3.06 1s4gA2 PHE 49 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 1s4gA2 PHE 49 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.31 1s4gA2 PHE 49 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 1s4gA2 THR 50 H 0.19 0.13 0.06 -0.55 8.28 8.11 1s4gA2 THR 50 HA 0.06 0.03 0.43 -0.75 4.39 4.16 1s4gA2 THR 50 HB 0.05 0.10 0.31 -0.04 4.32 4.74 1s4gA2 THR 50 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 1s4gA2 MET 51 H 0.03 0.59 -0.22 -0.55 8.47 8.32 1s4gA2 MET 51 HA -0.00 0.24 0.58 -0.75 4.52 4.58 1s4gA2 MET 51 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 1s4gA2 MET 51 HB3 -0.01 -0.07 0.07 -0.04 2.03 1.99 1s4gA2 MET 51 HG2 0.01 0.00 -0.15 -0.04 2.63 2.44 1s4gA2 MET 51 HG3 -0.00 0.01 -0.01 -0.04 2.56 2.51 1s4gA2 MET 51 HE3 -0.01 0.00 -0.06 -0.04 2.10 2.00