============================================================================= 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 -3.433 11.528 -4.135 -99.200 -91.000 TYR 27 0.840 1.132 -10.434 2.441 -99.200 -91.000 TYR 28 0.840 -6.137 -8.088 4.907 -99.200 -91.000 TYR 35 0.840 -9.337 -2.413 -2.378 -99.200 -91.000 PHE 49 1.000 -12.559 -9.752 -3.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4gA7 ASP 1 HA -0.00 0.00 0.17 -0.75 4.63 4.05 1s4gA7 ASP 1 HB2 -0.00 -0.21 0.11 -0.04 2.71 2.56 1s4gA7 ASP 1 HB3 0.00 0.06 -0.05 -0.04 2.70 2.67 1s4gA7 GLN 2 H -0.01 -0.07 0.10 -0.55 8.47 7.94 1s4gA7 GLN 2 HA -0.00 0.10 0.56 -0.75 4.36 4.26 1s4gA7 GLN 2 HB2 -0.01 -0.13 0.15 -0.04 2.15 2.12 1s4gA7 GLN 2 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1s4gA7 GLN 2 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 1s4gA7 GLN 2 HG3 -0.00 0.06 0.02 -0.04 2.39 2.42 1s4gA7 GLN 2 HE21 0.00 0.05 -0.03 -0.04 6.97 6.96 1s4gA7 GLN 2 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1s4gA7 GLU 3 H -0.02 -0.07 -0.04 -0.55 8.60 7.93 1s4gA7 GLU 3 HA -0.00 0.22 0.59 -0.75 4.29 4.35 1s4gA7 GLU 3 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1s4gA7 GLU 3 HB3 -0.02 -0.10 0.05 -0.04 1.99 1.88 1s4gA7 GLU 3 HG2 -0.00 0.10 0.07 -0.04 2.34 2.46 1s4gA7 GLU 3 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1s4gA7 SER 4 H -0.00 -0.01 -0.01 -0.55 8.46 7.88 1s4gA7 SER 4 HA -0.00 -0.02 0.05 -0.75 4.49 3.76 1s4gA7 SER 4 HB2 -0.02 0.25 -0.61 -0.04 3.95 3.53 1s4gA7 SER 4 HB3 -0.02 0.09 -0.38 -0.04 3.93 3.58 1s4gA7 CYS 5 H -0.01 0.31 0.21 -0.55 8.50 8.46 1s4gA7 CYS 5 HA -0.01 0.07 0.64 -0.75 4.58 4.52 1s4gA7 CYS 5 HB2 -0.01 0.17 0.12 -0.04 2.97 3.20 1s4gA7 CYS 5 HB3 -0.01 -0.08 0.04 -0.04 2.97 2.88 1s4gA7 LYS 6 H -0.00 0.08 0.14 -0.55 8.42 8.09 1s4gA7 LYS 6 HA 0.01 0.13 0.62 -0.75 4.32 4.32 1s4gA7 LYS 6 HB2 0.01 -0.11 0.19 -0.04 1.87 1.92 1s4gA7 LYS 6 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 1s4gA7 LYS 6 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 1s4gA7 LYS 6 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1s4gA7 LYS 6 HD2 0.03 -0.00 0.05 -0.04 1.69 1.72 1s4gA7 LYS 6 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 1s4gA7 LYS 6 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 1s4gA7 LYS 6 HE3 0.02 -0.03 0.03 -0.04 2.99 2.98 1s4gA7 GLY 7 H 0.00 -0.03 0.03 -0.55 8.43 7.89 1s4gA7 GLY 7 HA2 0.01 0.16 0.58 -0.51 4.01 4.24 1s4gA7 GLY 7 HA3 -0.00 0.00 0.25 -0.51 4.01 3.75 1s4gA7 ARG 8 H -0.01 0.12 0.06 -0.55 8.46 8.09 1s4gA7 ARG 8 HA -0.02 0.15 0.61 -0.75 4.34 4.33 1s4gA7 ARG 8 HB2 -0.00 -0.02 0.14 -0.04 1.90 1.97 1s4gA7 ARG 8 HB3 -0.01 -0.04 0.22 -0.04 1.80 1.92 1s4gA7 ARG 8 HG2 -0.01 0.08 0.05 -0.04 1.67 1.75 1s4gA7 ARG 8 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 1s4gA7 ARG 8 HD2 -0.04 -0.08 -0.06 -0.04 3.22 3.00 1s4gA7 ARG 8 HD3 -0.06 0.08 -0.10 -0.04 3.22 3.11 1s4gA7 CYS 9 H -0.04 0.32 0.06 -0.55 8.50 8.29 1s4gA7 CYS 9 HA -0.04 0.08 0.37 -0.75 4.58 4.24 1s4gA7 CYS 9 HB2 -0.04 -0.07 0.08 -0.04 2.97 2.90 1s4gA7 CYS 9 HB3 -0.03 0.01 0.01 -0.04 2.97 2.91 1s4gA7 THR 10 H -0.05 0.13 0.06 -0.55 8.28 7.86 1s4gA7 THR 10 HA -0.08 0.20 0.37 -0.75 4.39 4.12 1s4gA7 THR 10 HB -0.05 0.01 0.13 -0.04 4.32 4.36 1s4gA7 THR 10 HG23 -0.04 0.01 0.00 -0.04 1.22 1.15 1s4gA7 GLU 11 H -0.20 0.54 -0.18 -0.55 8.60 8.21 1s4gA7 GLU 11 HA -0.28 0.09 0.75 -0.75 4.29 4.10 1s4gA7 GLU 11 HB2 -0.54 0.07 0.09 -0.04 2.09 1.67 1s4gA7 GLU 11 HB3 -1.33 -0.04 -0.01 -0.04 1.99 0.56 1s4gA7 GLU 11 HG2 -0.16 0.05 -0.05 -0.04 2.34 2.13 1s4gA7 GLU 11 HG3 -0.16 -0.03 -0.23 -0.04 2.34 1.88 1s4gA7 GLY 12 H -0.24 0.15 0.08 -0.55 8.43 7.87 1s4gA7 GLY 12 HA2 -0.10 0.13 0.30 -0.51 4.01 3.83 1s4gA7 GLY 12 HA3 -0.04 0.02 0.36 -0.51 4.01 3.84 1s4gA7 PHE 13 H -0.36 0.78 -0.12 -0.55 8.34 8.09 1s4gA7 PHE 13 HA -0.00 0.07 0.34 -0.75 4.62 4.27 1s4gA7 PHE 13 HB2 -0.00 -0.09 0.07 -0.04 3.15 3.08 1s4gA7 PHE 13 HB3 -0.00 0.19 0.11 -0.04 3.06 3.32 1s4gA7 PHE 13 HD2 -0.01 0.00 -0.33 -0.04 7.28 6.91 1s4gA7 PHE 13 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1s4gA7 PHE 13 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 1s4gA7 ASN 14 H 0.18 0.13 0.10 -0.55 8.53 8.40 1s4gA7 ASN 14 HA 0.05 0.12 0.21 -0.75 4.76 4.39 1s4gA7 ASN 14 HB2 0.06 0.02 0.11 -0.04 2.88 3.02 1s4gA7 ASN 14 HB3 0.08 -0.08 0.14 -0.04 2.79 2.89 1s4gA7 ASN 14 HD21 0.05 -0.06 -0.17 -0.04 7.03 6.81 1s4gA7 ASN 14 HD22 0.04 0.03 -0.11 -0.04 7.74 7.66 1s4gA7 VAL 15 H 0.20 -0.00 -0.05 -0.55 8.24 7.83 1s4gA7 VAL 15 HA 0.08 0.08 0.22 -0.75 4.13 3.75 1s4gA7 VAL 15 HB 0.07 -0.02 0.05 -0.04 2.12 2.19 1s4gA7 VAL 15 HG13 0.15 -0.03 -0.06 -0.04 0.97 0.99 1s4gA7 VAL 15 HG23 0.06 0.03 -0.17 -0.04 0.95 0.83 1s4gA7 ASP 16 H 0.37 -0.07 -0.25 -0.55 8.40 7.90 1s4gA7 ASP 16 HA -0.03 -0.12 0.31 -0.75 4.63 4.02 1s4gA7 ASP 16 HB2 -0.11 0.12 -0.04 -0.04 2.71 2.64 1s4gA7 ASP 16 HB3 -0.01 0.21 0.09 -0.04 2.70 2.95 1s4gA7 LYS 17 H 0.12 0.04 0.07 -0.55 8.42 8.10 1s4gA7 LYS 17 HA 0.05 0.21 0.43 -0.75 4.32 4.25 1s4gA7 LYS 17 HB2 0.06 0.01 0.13 -0.04 1.87 2.03 1s4gA7 LYS 17 HB3 0.03 -0.08 0.01 -0.04 1.79 1.71 1s4gA7 LYS 17 HG2 0.09 0.04 0.02 -0.04 1.46 1.57 1s4gA7 LYS 17 HG3 0.33 -0.05 0.05 -0.04 1.46 1.75 1s4gA7 LYS 17 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 1s4gA7 LYS 17 HD3 0.07 0.02 0.00 -0.04 1.68 1.73 1s4gA7 LYS 17 HE2 0.09 0.03 0.00 -0.04 2.99 3.07 1s4gA7 LYS 17 HE3 0.27 -0.00 -0.00 -0.04 2.99 3.21 1s4gA7 LYS 18 H -0.01 0.56 0.50 -0.55 8.42 8.90 1s4gA7 LYS 18 HA -0.01 0.13 0.90 -0.75 4.32 4.59 1s4gA7 LYS 18 HB2 -0.00 -0.28 0.25 -0.04 1.87 1.80 1s4gA7 LYS 18 HB3 -0.00 0.10 0.29 -0.04 1.79 2.14 1s4gA7 LYS 18 HG2 0.00 0.23 -0.12 -0.04 1.46 1.52 1s4gA7 LYS 18 HG3 0.01 0.15 -0.42 -0.04 1.46 1.15 1s4gA7 LYS 18 HD2 0.02 -0.12 0.04 -0.04 1.69 1.60 1s4gA7 LYS 18 HD3 0.02 0.06 0.00 -0.04 1.68 1.72 1s4gA7 LYS 18 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.84 1s4gA7 LYS 18 HE3 0.00 -0.03 -0.26 -0.04 2.99 2.66 1s4gA7 CYS 19 H -0.07 0.22 -0.15 -0.55 8.50 7.95 1s4gA7 CYS 19 HA -0.08 0.12 0.10 -0.75 4.58 3.96 1s4gA7 CYS 19 HB2 -0.10 0.15 -0.08 -0.04 2.97 2.89 1s4gA7 CYS 19 HB3 -0.17 -0.05 -0.56 -0.04 2.97 2.15 1s4gA7 GLN 20 H -0.07 0.17 -0.18 -0.55 8.47 7.85 1s4gA7 GLN 20 HA -0.11 0.12 0.82 -0.75 4.36 4.44 1s4gA7 GLN 20 HB2 -0.04 -0.03 0.18 -0.04 2.15 2.22 1s4gA7 GLN 20 HB3 -0.05 0.07 0.18 -0.04 2.02 2.17 1s4gA7 GLN 20 HG2 -0.03 -0.08 -0.07 -0.04 2.40 2.19 1s4gA7 GLN 20 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 1s4gA7 GLN 20 HE21 -0.03 -0.14 -0.25 -0.04 6.97 6.50 1s4gA7 GLN 20 HE22 -0.05 0.40 0.03 -0.04 7.69 8.03 1s4gA7 CYS 21 H -0.13 0.48 -0.33 -0.55 8.50 7.97 1s4gA7 CYS 21 HA -0.10 0.22 0.34 -0.75 4.58 4.29 1s4gA7 CYS 21 HB2 -0.06 -0.11 0.04 -0.04 2.97 2.80 1s4gA7 CYS 21 HB3 -0.05 0.09 0.33 -0.04 2.97 3.30 1s4gA7 ASP 22 H -0.06 0.19 -0.88 -0.55 8.40 7.10 1s4gA7 ASP 22 HA -0.05 0.12 0.38 -0.75 4.63 4.33 1s4gA7 ASP 22 HB2 -0.03 -0.10 0.15 -0.04 2.71 2.69 1s4gA7 ASP 22 HB3 -0.03 0.11 0.06 -0.04 2.70 2.79 1s4gA7 GLU 23 H -0.03 -0.04 0.06 -0.55 8.60 8.05 1s4gA7 GLU 23 HA -0.02 0.01 0.35 -0.75 4.29 3.87 1s4gA7 GLU 23 HB2 -0.04 -0.03 -0.36 -0.04 2.09 1.62 1s4gA7 GLU 23 HB3 -0.07 0.13 0.02 -0.04 1.99 2.03 1s4gA7 GLU 23 HG2 -0.03 0.04 -0.34 -0.04 2.34 1.98 1s4gA7 GLU 23 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.21 1s4gA7 LEU 24 H 0.00 0.14 0.06 -0.55 8.37 8.04 1s4gA7 LEU 24 HA 0.02 0.08 0.58 -0.75 4.35 4.28 1s4gA7 LEU 24 HB2 0.07 -0.01 0.20 -0.04 1.64 1.85 1s4gA7 LEU 24 HB3 0.19 0.04 0.08 -0.04 1.64 1.91 1s4gA7 LEU 24 HG 0.14 0.05 0.02 -0.04 1.64 1.81 1s4gA7 LEU 24 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.89 1s4gA7 LEU 24 HD23 0.07 0.00 0.02 -0.04 0.89 0.94 1s4gA7 CYS 25 H -0.37 0.28 0.17 -0.55 8.50 8.03 1s4gA7 CYS 25 HA -0.10 0.07 0.63 -0.75 4.58 4.42 1s4gA7 CYS 25 HB2 -0.08 0.04 -0.24 -0.04 2.97 2.65 1s4gA7 CYS 25 HB3 -0.18 0.17 -0.10 -0.04 2.97 2.83 1s4gA7 SER 26 H -0.41 0.28 0.11 -0.55 8.46 7.89 1s4gA7 SER 26 HA -0.32 0.04 0.19 -0.75 4.49 3.64 1s4gA7 SER 26 HB2 -0.24 -0.07 0.24 -0.04 3.95 3.84 1s4gA7 SER 26 HB3 -0.15 0.02 0.15 -0.04 3.93 3.91 1s4gA7 TYR 27 H -0.30 0.06 0.41 -0.55 8.29 7.91 1s4gA7 TYR 27 HA 0.03 0.18 0.80 -0.75 4.56 4.82 1s4gA7 TYR 27 HB2 0.12 -0.08 0.15 -0.04 3.06 3.21 1s4gA7 TYR 27 HB3 0.08 -0.02 -0.01 -0.04 2.98 2.99 1s4gA7 TYR 27 HD2 0.05 0.04 -0.06 -0.04 7.15 7.15 1s4gA7 TYR 27 HE2 0.02 0.03 -0.22 -0.04 6.85 6.64 1s4gA7 TYR 28 H 0.11 0.10 0.23 -0.55 8.29 8.18 1s4gA7 TYR 28 HA 0.10 0.08 0.65 -0.75 4.56 4.64 1s4gA7 TYR 28 HB2 0.08 0.19 0.11 -0.04 3.06 3.40 1s4gA7 TYR 28 HB3 0.10 -0.05 0.09 -0.04 2.98 3.07 1s4gA7 TYR 28 HD2 0.10 0.03 -0.06 -0.04 7.15 7.19 1s4gA7 TYR 28 HE2 0.06 0.02 0.02 -0.04 6.85 6.91 1s4gA7 GLN 29 H -0.55 -0.08 0.08 -0.55 8.47 7.37 1s4gA7 GLN 29 HA 0.05 0.13 0.73 -0.75 4.36 4.52 1s4gA7 GLN 29 HB2 -0.06 -0.13 0.05 -0.04 2.15 1.97 1s4gA7 GLN 29 HB3 -0.33 0.06 -0.01 -0.04 2.02 1.71 1s4gA7 GLN 29 HG2 -0.22 -0.02 -0.60 -0.04 2.40 1.51 1s4gA7 GLN 29 HG3 -0.16 0.24 -0.09 -0.04 2.39 2.33 1s4gA7 GLN 29 HE21 -0.33 0.54 -0.00 -0.04 6.97 7.14 1s4gA7 GLN 29 HE22 -0.59 -0.04 -0.03 -0.04 7.69 6.99 1s4gA7 SER 30 H 0.01 0.05 0.15 -0.55 8.46 8.12 1s4gA7 SER 30 HA 0.01 0.16 0.70 -0.75 4.49 4.60 1s4gA7 SER 30 HB2 0.03 -0.13 0.22 -0.04 3.95 4.02 1s4gA7 SER 30 HB3 0.04 0.09 0.11 -0.04 3.93 4.14 1s4gA7 CYS 31 H 0.10 0.02 0.04 -0.55 8.50 8.10 1s4gA7 CYS 31 HA -0.40 -0.08 -0.07 -0.75 4.58 3.27 1s4gA7 CYS 31 HB2 -0.39 0.00 -0.09 -0.04 2.97 2.45 1s4gA7 CYS 31 HB3 -0.15 0.11 -0.02 -0.04 2.97 2.87 1s4gA7 CYS 32 H -0.05 0.03 -0.33 -0.55 8.50 7.60 1s4gA7 CYS 32 HA -0.09 0.07 0.58 -0.75 4.58 4.39 1s4gA7 CYS 32 HB2 -0.07 0.21 -0.16 -0.04 2.97 2.91 1s4gA7 CYS 32 HB3 -0.03 -0.04 -0.07 -0.04 2.97 2.79 1s4gA7 THR 33 H -0.03 0.15 0.09 -0.55 8.28 7.93 1s4gA7 THR 33 HA -0.01 0.04 0.37 -0.75 4.39 4.04 1s4gA7 THR 33 HB 0.02 0.04 0.06 -0.04 4.32 4.40 1s4gA7 THR 33 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1s4gA7 ASP 34 H 0.05 0.24 0.41 -0.55 8.40 8.56 1s4gA7 ASP 34 HA 0.05 0.05 0.43 -0.75 4.63 4.40 1s4gA7 ASP 34 HB2 0.13 0.00 0.10 -0.04 2.71 2.90 1s4gA7 ASP 34 HB3 0.14 -0.01 0.15 -0.04 2.70 2.94 1s4gA7 TYR 35 H 0.03 0.33 -0.48 -0.55 8.29 7.62 1s4gA7 TYR 35 HA -0.09 0.17 0.57 -0.75 4.56 4.45 1s4gA7 TYR 35 HB2 -0.26 0.10 -0.16 -0.04 3.06 2.70 1s4gA7 TYR 35 HB3 -0.20 -0.22 0.03 -0.04 2.98 2.54 1s4gA7 TYR 35 HD2 -0.15 -0.12 0.11 -0.04 7.15 6.95 1s4gA7 TYR 35 HE2 -0.08 0.07 0.06 -0.04 6.85 6.86 1s4gA7 THR 36 H -1.00 0.27 0.10 -0.55 8.28 7.10 1s4gA7 THR 36 HA -0.39 0.28 0.21 -0.75 4.39 3.73 1s4gA7 THR 36 HB -0.15 0.16 -0.19 -0.04 4.32 4.10 1s4gA7 THR 36 HG23 -0.11 0.00 -0.19 -0.04 1.22 0.88 1s4gA7 ALA 37 H -0.19 0.11 0.13 -0.55 8.40 7.90 1s4gA7 ALA 37 HA -0.09 -0.05 0.37 -0.75 4.34 3.82 1s4gA7 ALA 37 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.32 1s4gA7 GLU 38 H -0.27 0.61 0.42 -0.55 8.60 8.82 1s4gA7 GLU 38 HA -0.04 -0.13 0.92 -0.75 4.29 4.29 1s4gA7 GLU 38 HB2 0.11 0.05 0.10 -0.04 2.09 2.31 1s4gA7 GLU 38 HB3 0.05 -0.05 0.05 -0.04 1.99 1.99 1s4gA7 GLU 38 HG2 0.03 0.21 -0.01 -0.04 2.34 2.53 1s4gA7 GLU 38 HG3 0.03 -0.20 -0.34 -0.04 2.34 1.79 1s4gA7 CYS 39 H -0.02 0.11 -0.12 -0.55 8.50 7.92 1s4gA7 CYS 39 HA -0.08 0.05 0.38 -0.75 4.58 4.18 1s4gA7 CYS 39 HB2 -0.04 0.25 0.04 -0.04 2.97 3.17 1s4gA7 CYS 39 HB3 0.01 -0.04 0.12 -0.04 2.97 3.02 1s4gA7 LYS 40 H 0.05 0.03 -0.05 -0.55 8.42 7.90 1s4gA7 LYS 40 HA 0.13 0.09 0.41 -0.75 4.32 4.20 1s4gA7 LYS 40 HB2 0.07 0.01 0.09 -0.04 1.87 2.00 1s4gA7 LYS 40 HB3 0.07 -0.04 0.03 -0.04 1.79 1.81 1s4gA7 LYS 40 HG2 0.08 0.02 -0.00 -0.04 1.46 1.52 1s4gA7 LYS 40 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 1s4gA7 LYS 40 HD2 0.06 0.09 -0.64 -0.04 1.69 1.16 1s4gA7 LYS 40 HD3 0.04 -0.01 -0.15 -0.04 1.68 1.52 1s4gA7 LYS 40 HE2 0.04 0.01 -0.15 -0.04 2.99 2.85 1s4gA7 LYS 40 HE3 0.05 0.01 -0.09 -0.04 2.99 2.92 1s4gA7 PRO 41 HA 0.00 0.06 0.28 -0.51 4.44 4.28 1s4gA7 PRO 41 HB2 -0.06 -0.04 0.10 -0.04 2.28 2.23 1s4gA7 PRO 41 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1s4gA7 PRO 41 HG2 0.06 -0.02 0.15 -0.04 2.03 2.18 1s4gA7 PRO 41 HG3 0.19 0.12 0.16 -0.04 2.03 2.46 1s4gA7 PRO 41 HD2 0.13 0.03 0.17 -0.04 3.68 3.98 1s4gA7 PRO 41 HD3 0.27 0.19 0.23 -0.04 3.65 4.30 1s4gA7 GLN 42 H 0.20 0.31 0.26 -0.55 8.47 8.70 1s4gA7 GLN 42 HA 0.02 0.08 0.46 -0.75 4.36 4.17 1s4gA7 GLN 42 HB2 0.15 0.08 0.12 -0.04 2.15 2.47 1s4gA7 GLN 42 HB3 0.24 -0.08 0.17 -0.04 2.02 2.30 1s4gA7 GLN 42 HG2 0.04 -0.01 -0.10 -0.04 2.40 2.29 1s4gA7 GLN 42 HG3 0.05 0.02 0.03 -0.04 2.39 2.45 1s4gA7 GLN 42 HE21 0.07 0.09 -0.01 -0.04 6.97 7.09 1s4gA7 GLN 42 HE22 0.06 -0.07 -0.03 -0.04 7.69 7.60 1s4gA7 VAL 43 H -0.48 0.08 0.01 -0.55 8.24 7.30 1s4gA7 VAL 43 HA -0.17 0.07 0.70 -0.75 4.13 3.98 1s4gA7 VAL 43 HB -1.10 -0.06 0.15 -0.04 2.12 1.07 1s4gA7 VAL 43 HG13 -0.27 0.03 -0.08 -0.04 0.97 0.61 1s4gA7 VAL 43 HG23 -0.06 0.00 0.06 -0.04 0.95 0.91 1s4gA7 THR 44 H -0.10 0.13 0.07 -0.55 8.28 7.82 1s4gA7 THR 44 HA -0.07 0.17 0.22 -0.75 4.39 3.96 1s4gA7 THR 44 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1s4gA7 THR 44 HG23 -0.02 0.04 0.07 -0.04 1.22 1.27 1s4gA7 ARG 45 H -0.00 0.33 0.28 -0.55 8.46 8.53 1s4gA7 ARG 45 HA 0.09 0.02 0.51 -0.75 4.34 4.20 1s4gA7 ARG 45 HB2 0.26 -0.00 0.10 -0.04 1.90 2.21 1s4gA7 ARG 45 HB3 -0.02 0.12 -0.14 -0.04 1.80 1.71 1s4gA7 ARG 45 HG2 -0.17 0.17 -0.03 -0.04 1.67 1.60 1s4gA7 ARG 45 HG3 0.09 0.03 -0.21 -0.04 1.67 1.53 1s4gA7 ARG 45 HD2 -0.25 -0.07 0.02 -0.04 3.22 2.87 1s4gA7 ARG 45 HD3 -0.15 -0.01 0.03 -0.04 3.22 3.05 1s4gA7 GLY 46 H 0.16 0.17 0.07 -0.55 8.43 8.30 1s4gA7 GLY 46 HA2 0.15 0.12 0.56 -0.51 4.01 4.34 1s4gA7 GLY 46 HA3 0.05 -0.02 0.37 -0.51 4.01 3.91 1s4gA7 ASP 47 H 0.08 0.05 0.14 -0.55 8.40 8.12 1s4gA7 ASP 47 HA 0.10 0.25 0.67 -0.75 4.63 4.89 1s4gA7 ASP 47 HB2 0.03 -0.02 0.20 -0.04 2.71 2.87 1s4gA7 ASP 47 HB3 0.04 0.04 0.12 -0.04 2.70 2.85 1s4gA7 VAL 48 H -0.00 0.17 0.11 -0.55 8.24 7.96 1s4gA7 VAL 48 HA -0.14 0.05 0.42 -0.75 4.13 3.71 1s4gA7 VAL 48 HB -0.31 0.12 0.23 -0.04 2.12 2.12 1s4gA7 VAL 48 HG13 -0.67 0.01 -0.05 -0.04 0.97 0.21 1s4gA7 VAL 48 HG23 -0.08 -0.02 -0.12 -0.04 0.95 0.70 1s4gA7 PHE 49 H 0.18 0.59 0.02 -0.55 8.34 8.57 1s4gA7 PHE 49 HA 0.02 0.07 0.28 -0.75 4.62 4.24 1s4gA7 PHE 49 HB2 0.03 0.16 0.19 -0.04 3.15 3.49 1s4gA7 PHE 49 HB3 0.02 -0.17 0.16 -0.04 3.06 3.03 1s4gA7 PHE 49 HD2 0.02 0.08 0.07 -0.04 7.28 7.40 1s4gA7 PHE 49 HE2 -0.00 0.02 0.01 -0.04 7.38 7.36 1s4gA7 PHE 49 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1s4gA7 THR 50 H 0.06 0.31 -0.71 -0.55 8.28 7.39 1s4gA7 THR 50 HA 0.14 0.26 0.30 -0.75 4.39 4.32 1s4gA7 THR 50 HB 0.09 0.04 0.13 -0.04 4.32 4.53 1s4gA7 THR 50 HG23 0.11 -0.04 -0.07 -0.04 1.22 1.18 1s4gA7 MET 51 H 0.09 0.49 -0.31 -0.55 8.47 8.19 1s4gA7 MET 51 HA 0.06 0.13 0.57 -0.75 4.52 4.52 1s4gA7 MET 51 HB2 0.04 -0.02 -0.00 -0.04 2.15 2.12 1s4gA7 MET 51 HB3 0.05 -0.06 -0.17 -0.04 2.03 1.82 1s4gA7 MET 51 HG2 0.09 0.07 -0.21 -0.04 2.63 2.54 1s4gA7 MET 51 HG3 0.02 0.13 -0.01 -0.04 2.56 2.65 1s4gA7 MET 51 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07