============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 4 0.900 12.974 -5.334 3.922 -99.200 -91.000 PHE 5 1.000 9.690 -7.006 0.281 -99.200 -91.000 HIS 12 0.900 1.679 4.647 -9.420 -99.200 -91.000 PHE 15 1.000 -2.050 0.638 -6.155 -99.200 -91.000 PHE 17 1.000 -8.341 5.393 -2.122 -99.200 -91.000 HIS 18 0.900 -9.473 6.300 5.158 -99.200 -91.000 PHE 23 1.000 6.988 -0.338 -7.155 -99.200 -91.000 HIS 35 0.900 -3.217 2.234 9.452 -99.200 -91.000 TYR 38 0.840 -9.872 2.751 7.693 -99.200 -91.000 HIS 45 0.900 -15.042 -0.914 0.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4tgfA3 VAL 1 HA 0.01 -0.02 0.22 -0.75 4.13 3.58 4tgfA3 VAL 1 HB -0.04 -0.06 0.13 -0.04 2.12 2.10 4tgfA3 VAL 1 HG13 -0.03 -0.01 -0.13 -0.04 0.97 0.76 4tgfA3 VAL 1 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 4tgfA3 VAL 2 H -0.03 0.15 0.06 -0.55 8.24 7.87 4tgfA3 VAL 2 HA -0.02 0.00 0.32 -0.75 4.13 3.68 4tgfA3 VAL 2 HB -0.00 0.20 -0.17 -0.04 2.12 2.10 4tgfA3 VAL 2 HG13 -0.00 -0.02 0.12 -0.04 0.97 1.03 4tgfA3 VAL 2 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 4tgfA3 SER 3 H -0.01 -0.18 -1.27 -0.55 8.46 6.45 4tgfA3 SER 3 HA 0.00 0.14 0.75 -0.75 4.49 4.63 4tgfA3 SER 3 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.91 4tgfA3 SER 3 HB3 0.01 -0.01 0.04 -0.04 3.93 3.94 4tgfA3 HIS 4 H -0.11 0.09 0.05 -0.55 8.41 7.90 4tgfA3 HIS 4 HA -0.89 -0.02 0.37 -0.75 4.63 3.34 4tgfA3 HIS 4 HB2 -0.19 -0.10 -0.51 -0.04 3.26 2.42 4tgfA3 HIS 4 HB3 -0.20 0.13 0.03 -0.04 3.20 3.11 4tgfA3 HIS 4 HD2 -0.13 0.13 0.05 -0.04 6.97 6.97 4tgfA3 HIS 4 HE1 -0.12 -0.00 0.03 -0.04 7.75 7.62 4tgfA3 PHE 5 H -1.47 0.11 0.18 -0.55 8.34 6.61 4tgfA3 PHE 5 HA 0.01 0.09 0.88 -0.75 4.62 4.84 4tgfA3 PHE 5 HB2 -0.05 0.16 -0.00 -0.04 3.15 3.21 4tgfA3 PHE 5 HB3 -0.06 -0.11 0.13 -0.04 3.06 2.98 4tgfA3 PHE 5 HD2 -0.13 0.05 -0.07 -0.04 7.28 7.09 4tgfA3 PHE 5 HE2 -0.14 0.03 -0.01 -0.04 7.38 7.21 4tgfA3 PHE 5 HZ -0.11 0.03 0.00 -0.04 7.32 7.19 4tgfA3 ASN 6 H 0.20 0.04 0.11 -0.55 8.53 8.33 4tgfA3 ASN 6 HA 0.11 0.12 0.46 -0.75 4.76 4.69 4tgfA3 ASN 6 HB2 0.11 0.02 0.11 -0.04 2.88 3.08 4tgfA3 ASN 6 HB3 0.16 0.04 0.12 -0.04 2.79 3.07 4tgfA3 ASN 6 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 4tgfA3 ASN 6 HD22 0.05 0.03 0.01 -0.04 7.74 7.79 4tgfA3 ASP 7 H 0.08 0.22 0.13 -0.55 8.40 8.29 4tgfA3 ASP 7 HA 0.15 -0.05 0.65 -0.75 4.63 4.62 4tgfA3 ASP 7 HB2 0.05 -0.04 0.00 -0.04 2.71 2.68 4tgfA3 ASP 7 HB3 0.08 0.14 -0.11 -0.04 2.70 2.77 4tgfA3 CYS 8 H 0.07 0.09 -0.05 -0.55 8.50 8.06 4tgfA3 CYS 8 HA -0.12 0.08 0.28 -0.75 4.58 4.07 4tgfA3 CYS 8 HB2 -0.01 0.03 0.15 -0.04 2.97 3.10 4tgfA3 CYS 8 HB3 -0.01 -0.07 0.05 -0.04 2.97 2.90 4tgfA3 PRO 9 HA -0.10 0.11 0.44 -0.51 4.44 4.37 4tgfA3 PRO 9 HB2 -0.18 0.06 0.16 -0.04 2.28 2.28 4tgfA3 PRO 9 HB3 -0.15 0.02 0.14 -0.04 2.02 1.99 4tgfA3 PRO 9 HG2 -0.43 0.01 -0.01 -0.04 2.03 1.56 4tgfA3 PRO 9 HG3 -0.45 0.03 0.04 -0.04 2.03 1.61 4tgfA3 PRO 9 HD2 -0.51 -0.02 0.06 -0.04 3.68 3.18 4tgfA3 PRO 9 HD3 -0.63 0.17 0.04 -0.04 3.65 3.18 4tgfA3 ASP 10 H -0.08 0.43 -1.11 -0.55 8.40 7.09 4tgfA3 ASP 10 HA -0.05 -0.11 0.28 -0.75 4.63 4.00 4tgfA3 ASP 10 HB2 -0.06 0.00 -0.37 -0.04 2.71 2.25 4tgfA3 ASP 10 HB3 -0.06 0.05 0.16 -0.04 2.70 2.80 4tgfA3 SER 11 H -0.09 -0.12 -0.11 -0.55 8.46 7.60 4tgfA3 SER 11 HA -0.18 0.29 0.70 -0.75 4.49 4.56 4tgfA3 SER 11 HB2 -0.32 0.19 -0.19 -0.04 3.95 3.59 4tgfA3 SER 11 HB3 -0.70 -0.16 0.04 -0.04 3.93 3.07 4tgfA3 HIS 12 H -1.25 0.16 0.09 -0.55 8.41 6.86 4tgfA3 HIS 12 HA 0.00 0.13 0.33 -0.75 4.63 4.34 4tgfA3 HIS 12 HB2 0.05 -0.02 -0.10 -0.04 3.26 3.15 4tgfA3 HIS 12 HB3 0.04 0.09 0.10 -0.04 3.20 3.38 4tgfA3 HIS 12 HD2 0.00 0.07 0.03 -0.04 6.97 7.02 4tgfA3 HIS 12 HE1 -0.15 0.00 -0.01 -0.04 7.75 7.55 4tgfA3 THR 13 H 0.06 -0.24 -0.80 -0.55 8.28 6.75 4tgfA3 THR 13 HA 0.02 -0.09 0.20 -0.75 4.39 3.77 4tgfA3 THR 13 HB -0.00 -0.01 0.19 -0.04 4.32 4.46 4tgfA3 THR 13 HG23 -0.02 -0.05 -0.08 -0.04 1.22 1.03 4tgfA3 GLN 14 H 0.12 -0.08 -0.57 -0.55 8.47 7.39 4tgfA3 GLN 14 HA -0.09 0.06 0.46 -0.75 4.36 4.04 4tgfA3 GLN 14 HB2 0.04 0.27 -0.19 -0.04 2.15 2.22 4tgfA3 GLN 14 HB3 0.08 -0.05 0.06 -0.04 2.02 2.07 4tgfA3 GLN 14 HG2 0.07 -0.04 0.02 -0.04 2.40 2.41 4tgfA3 GLN 14 HG3 -0.05 -0.04 -0.10 -0.04 2.39 2.15 4tgfA3 GLN 14 HE21 0.08 -0.04 0.03 -0.04 6.97 7.00 4tgfA3 GLN 14 HE22 0.07 -0.02 0.05 -0.04 7.69 7.75 4tgfA3 PHE 15 H -0.08 0.06 0.11 -0.55 8.34 7.87 4tgfA3 PHE 15 HA -0.14 0.21 0.70 -0.75 4.62 4.63 4tgfA3 PHE 15 HB2 -0.11 -0.16 -0.20 -0.04 3.15 2.63 4tgfA3 PHE 15 HB3 -0.10 0.04 -0.03 -0.04 3.06 2.93 4tgfA3 PHE 15 HD2 -0.11 0.12 -0.03 -0.04 7.28 7.21 4tgfA3 PHE 15 HE2 -0.08 0.03 -0.13 -0.04 7.38 7.17 4tgfA3 PHE 15 HZ -0.05 0.03 -0.03 -0.04 7.32 7.23 4tgfA3 CYS 16 H -0.43 -0.02 0.16 -0.55 8.50 7.66 4tgfA3 CYS 16 HA -0.29 0.33 0.69 -0.75 4.58 4.55 4tgfA3 CYS 16 HB2 -0.12 -0.14 -0.20 -0.04 2.97 2.48 4tgfA3 CYS 16 HB3 -0.17 -0.01 -0.10 -0.04 2.97 2.64 4tgfA3 PHE 17 H -0.06 0.03 0.18 -0.55 8.34 7.94 4tgfA3 PHE 17 HA -0.13 0.12 0.75 -0.75 4.62 4.61 4tgfA3 PHE 17 HB2 0.04 0.30 0.06 -0.04 3.15 3.51 4tgfA3 PHE 17 HB3 0.04 -0.04 0.07 -0.04 3.06 3.09 4tgfA3 PHE 17 HD2 -0.06 0.10 -0.18 -0.04 7.28 7.10 4tgfA3 PHE 17 HE2 -0.08 -0.04 -0.16 -0.04 7.38 7.06 4tgfA3 PHE 17 HZ -0.07 -0.02 -0.15 -0.04 7.32 7.04 4tgfA3 HIS 18 H 0.03 0.06 0.16 -0.55 8.41 8.12 4tgfA3 HIS 18 HA -0.18 0.16 0.72 -0.75 4.63 4.58 4tgfA3 HIS 18 HB2 -0.71 0.10 0.10 -0.04 3.26 2.72 4tgfA3 HIS 18 HB3 -1.65 -0.08 0.21 -0.04 3.20 1.63 4tgfA3 HIS 18 HD2 -0.25 -0.07 0.04 -0.04 6.97 6.64 4tgfA3 HIS 18 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 4tgfA3 GLY 19 H -0.08 0.25 0.06 -0.55 8.43 8.12 4tgfA3 GLY 19 HA2 -0.44 0.00 0.49 -0.51 4.01 3.56 4tgfA3 GLY 19 HA3 -0.17 0.11 0.43 -0.51 4.01 3.88 4tgfA3 THR 20 H -0.20 0.68 0.33 -0.55 8.28 8.55 4tgfA3 THR 20 HA -0.02 0.16 0.78 -0.75 4.39 4.55 4tgfA3 THR 20 HB -0.00 0.07 0.13 -0.04 4.32 4.47 4tgfA3 THR 20 HG23 0.03 0.00 0.01 -0.04 1.22 1.22 4tgfA3 CYS 21 H 0.01 0.16 0.22 -0.55 8.50 8.34 4tgfA3 CYS 21 HA 0.04 0.28 0.98 -0.75 4.58 5.13 4tgfA3 CYS 21 HB2 0.03 0.05 0.07 -0.04 2.97 3.08 4tgfA3 CYS 21 HB3 0.01 0.00 0.07 -0.04 2.97 3.02 4tgfA3 ARG 22 H 0.06 0.49 0.16 -0.55 8.46 8.61 4tgfA3 ARG 22 HA 0.07 0.15 0.68 -0.75 4.34 4.49 4tgfA3 ARG 22 HB2 0.02 0.05 -0.36 -0.04 1.90 1.57 4tgfA3 ARG 22 HB3 -0.01 -0.06 -0.19 -0.04 1.80 1.50 4tgfA3 ARG 22 HG2 0.03 0.04 -0.08 -0.04 1.67 1.62 4tgfA3 ARG 22 HG3 0.03 0.03 -0.04 -0.04 1.67 1.66 4tgfA3 ARG 22 HD2 -0.10 -0.01 -0.15 -0.04 3.22 2.92 4tgfA3 ARG 22 HD3 -0.15 -0.02 -0.30 -0.04 3.22 2.70 4tgfA3 PHE 23 H 0.15 0.38 0.04 -0.55 8.34 8.37 4tgfA3 PHE 23 HA -0.08 0.16 0.90 -0.75 4.62 4.85 4tgfA3 PHE 23 HB2 -0.04 -0.11 -0.31 -0.04 3.15 2.65 4tgfA3 PHE 23 HB3 -0.00 -0.02 -0.38 -0.04 3.06 2.62 4tgfA3 PHE 23 HD2 -0.05 -0.09 -0.27 -0.04 7.28 6.83 4tgfA3 PHE 23 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 4tgfA3 PHE 23 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 4tgfA3 LEU 24 H -0.73 0.46 0.06 -0.55 8.37 7.61 4tgfA3 LEU 24 HA -0.17 0.10 0.76 -0.75 4.35 4.28 4tgfA3 LEU 24 HB2 -0.36 0.20 0.10 -0.04 1.64 1.53 4tgfA3 LEU 24 HB3 -0.30 0.04 -0.09 -0.04 1.64 1.25 4tgfA3 LEU 24 HG -0.51 -0.00 -0.09 -0.04 1.64 1.00 4tgfA3 LEU 24 HD13 -0.31 0.01 -0.06 -0.04 0.93 0.53 4tgfA3 LEU 24 HD23 -0.17 -0.05 -0.03 -0.04 0.89 0.60 4tgfA3 VAL 25 H -0.04 0.13 0.06 -0.55 8.24 7.84 4tgfA3 VAL 25 HA 0.03 0.17 0.64 -0.75 4.13 4.22 4tgfA3 VAL 25 HB 0.06 0.03 0.21 -0.04 2.12 2.38 4tgfA3 VAL 25 HG13 0.08 0.05 0.04 -0.04 0.97 1.11 4tgfA3 VAL 25 HG23 0.17 0.03 -0.01 -0.04 0.95 1.10 4tgfA3 GLN 26 H 0.02 0.17 0.09 -0.55 8.47 8.21 4tgfA3 GLN 26 HA 0.01 0.06 0.40 -0.75 4.36 4.07 4tgfA3 GLN 26 HB2 -0.05 0.03 0.04 -0.04 2.15 2.13 4tgfA3 GLN 26 HB3 -0.02 0.06 0.03 -0.04 2.02 2.05 4tgfA3 GLN 26 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 4tgfA3 GLN 26 HG3 -0.02 -0.11 -0.33 -0.04 2.39 1.89 4tgfA3 GLN 26 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 4tgfA3 GLN 26 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 4tgfA3 GLU 27 H -0.06 0.39 0.36 -0.55 8.60 8.74 4tgfA3 GLU 27 HA -0.00 0.16 0.79 -0.75 4.29 4.48 4tgfA3 GLU 27 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 4tgfA3 GLU 27 HB3 -0.02 0.01 0.17 -0.04 1.99 2.11 4tgfA3 GLU 27 HG2 -0.01 0.07 -0.17 -0.04 2.34 2.19 4tgfA3 GLU 27 HG3 -0.03 -0.10 -0.18 -0.04 2.34 1.99 4tgfA3 ASP 28 H -0.05 0.13 -0.46 -0.55 8.40 7.47 4tgfA3 ASP 28 HA -0.12 0.06 0.43 -0.75 4.63 4.25 4tgfA3 ASP 28 HB2 0.26 -0.06 -0.02 -0.04 2.71 2.84 4tgfA3 ASP 28 HB3 0.07 0.06 -0.41 -0.04 2.70 2.38 4tgfA3 LYS 29 H -0.88 0.40 0.10 -0.55 8.42 7.49 4tgfA3 LYS 29 HA -0.16 0.20 0.75 -0.75 4.32 4.35 4tgfA3 LYS 29 HB2 -0.15 0.11 -0.24 -0.04 1.87 1.55 4tgfA3 LYS 29 HB3 -0.26 -0.13 0.03 -0.04 1.79 1.39 4tgfA3 LYS 29 HG2 -0.15 -0.07 -0.09 -0.04 1.46 1.11 4tgfA3 LYS 29 HG3 -0.10 0.13 -0.03 -0.04 1.46 1.41 4tgfA3 LYS 29 HD2 -0.06 0.05 0.00 -0.04 1.69 1.64 4tgfA3 LYS 29 HD3 -0.09 -0.07 -0.04 -0.04 1.68 1.44 4tgfA3 LYS 29 HE2 -0.06 -0.05 -0.02 -0.04 2.99 2.82 4tgfA3 LYS 29 HE3 -0.02 0.06 -0.00 -0.04 2.99 2.99 4tgfA3 PRO 30 HA -0.09 -0.02 0.61 -0.51 4.44 4.42 4tgfA3 PRO 30 HB2 -1.60 0.09 0.01 -0.04 2.28 0.74 4tgfA3 PRO 30 HB3 -0.32 -0.08 0.13 -0.04 2.02 1.72 4tgfA3 PRO 30 HG2 -0.78 0.06 0.07 -0.04 2.03 1.35 4tgfA3 PRO 30 HG3 -0.21 -0.02 0.06 -0.04 2.03 1.82 4tgfA3 PRO 30 HD2 -0.17 0.16 0.19 -0.04 3.68 3.82 4tgfA3 PRO 30 HD3 0.01 0.13 0.01 -0.04 3.65 3.76 4tgfA3 ALA 31 H -0.04 0.49 0.48 -0.55 8.40 8.78 4tgfA3 ALA 31 HA 0.23 0.16 0.70 -0.75 4.34 4.67 4tgfA3 ALA 31 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.32 4tgfA3 CYS 32 H 0.06 0.23 0.22 -0.55 8.50 8.46 4tgfA3 CYS 32 HA 0.04 0.00 0.69 -0.75 4.58 4.56 4tgfA3 CYS 32 HB2 0.05 0.12 0.01 -0.04 2.97 3.11 4tgfA3 CYS 32 HB3 0.00 -0.06 -0.15 -0.04 2.97 2.72 4tgfA3 VAL 33 H -0.02 0.38 -0.02 -0.55 8.24 8.02 4tgfA3 VAL 33 HA -0.02 0.16 0.91 -0.75 4.13 4.43 4tgfA3 VAL 33 HB -0.05 -0.09 0.06 -0.04 2.12 2.01 4tgfA3 VAL 33 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 4tgfA3 VAL 33 HG23 -0.00 0.02 -0.25 -0.04 0.95 0.68 4tgfA3 CYS 34 H -0.01 0.15 0.13 -0.55 8.50 8.22 4tgfA3 CYS 34 HA -0.12 0.07 0.80 -0.75 4.58 4.57 4tgfA3 CYS 34 HB2 0.06 0.05 0.16 -0.04 2.97 3.19 4tgfA3 CYS 34 HB3 0.13 0.02 0.14 -0.04 2.97 3.22 4tgfA3 HIS 35 H -0.00 0.24 0.29 -0.55 8.41 8.39 4tgfA3 HIS 35 HA 0.08 0.09 0.46 -0.75 4.63 4.51 4tgfA3 HIS 35 HB2 0.26 0.02 0.03 -0.04 3.26 3.53 4tgfA3 HIS 35 HB3 0.12 -0.05 0.13 -0.04 3.20 3.36 4tgfA3 HIS 35 HD2 0.03 0.20 -0.09 -0.04 6.97 7.06 4tgfA3 HIS 35 HE1 0.03 0.00 -0.05 -0.04 7.75 7.68 4tgfA3 SER 36 H 0.19 0.14 0.13 -0.55 8.46 8.37 4tgfA3 SER 36 HA 0.07 0.09 0.54 -0.75 4.49 4.45 4tgfA3 SER 36 HB2 0.06 0.01 0.24 -0.04 3.95 4.22 4tgfA3 SER 36 HB3 0.04 0.03 0.09 -0.04 3.93 4.06 4tgfA3 GLY 37 H 0.06 0.33 0.18 -0.55 8.43 8.46 4tgfA3 GLY 37 HA2 -0.05 0.00 0.32 -0.51 4.01 3.78 4tgfA3 GLY 37 HA3 -0.08 0.21 0.68 -0.51 4.01 4.31 4tgfA3 TYR 38 H 0.18 0.30 -0.13 -0.55 8.29 8.08 4tgfA3 TYR 38 HA 0.03 0.19 0.95 -0.75 4.56 4.98 4tgfA3 TYR 38 HB2 0.11 -0.11 0.21 -0.04 3.06 3.23 4tgfA3 TYR 38 HB3 0.07 0.01 0.06 -0.04 2.98 3.09 4tgfA3 TYR 38 HD2 0.07 0.07 -0.04 -0.04 7.15 7.20 4tgfA3 TYR 38 HE2 -0.18 -0.01 -0.09 -0.04 6.85 6.53 4tgfA3 VAL 39 H 0.11 0.25 0.04 -0.55 8.24 8.09 4tgfA3 VAL 39 HA 0.08 0.23 0.80 -0.75 4.13 4.49 4tgfA3 VAL 39 HB 0.06 -0.03 0.03 -0.04 2.12 2.13 4tgfA3 VAL 39 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 4tgfA3 VAL 39 HG23 0.09 0.01 -0.34 -0.04 0.95 0.66 4tgfA3 GLY 40 H 0.06 0.17 0.06 -0.55 8.43 8.18 4tgfA3 GLY 40 HA2 0.08 0.06 0.42 -0.51 4.01 4.06 4tgfA3 GLY 40 HA3 0.06 0.03 0.90 -0.51 4.01 4.49 4tgfA3 ALA 41 H 0.02 0.19 0.16 -0.55 8.40 8.23 4tgfA3 ALA 41 HA 0.01 0.12 0.40 -0.75 4.34 4.11 4tgfA3 ALA 41 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 4tgfA3 ARG 42 H -0.01 -0.17 -0.68 -0.55 8.46 7.05 4tgfA3 ARG 42 HA -0.07 0.32 0.77 -0.75 4.34 4.60 4tgfA3 ARG 42 HB2 0.01 -0.11 -0.14 -0.04 1.90 1.61 4tgfA3 ARG 42 HB3 0.12 0.03 -0.12 -0.04 1.80 1.79 4tgfA3 ARG 42 HG2 -0.37 0.02 -0.12 -0.04 1.67 1.17 4tgfA3 ARG 42 HG3 -0.42 0.18 -0.14 -0.04 1.67 1.26 4tgfA3 ARG 42 HD2 -0.17 0.03 -0.23 -0.04 3.22 2.81 4tgfA3 ARG 42 HD3 -0.08 -0.15 -0.15 -0.04 3.22 2.80 4tgfA3 CYS 43 H 0.03 0.17 -0.38 -0.55 8.50 7.78 4tgfA3 CYS 43 HA 0.10 0.22 0.07 -0.75 4.58 4.21 4tgfA3 CYS 43 HB2 0.07 -0.18 0.19 -0.04 2.97 3.00 4tgfA3 CYS 43 HB3 0.06 0.09 -0.02 -0.04 2.97 3.07 4tgfA3 GLU 44 H -0.10 -0.03 0.11 -0.55 8.60 8.04 4tgfA3 GLU 44 HA -0.18 0.23 0.74 -0.75 4.29 4.33 4tgfA3 GLU 44 HB2 -0.29 -0.05 -0.14 -0.04 2.09 1.57 4tgfA3 GLU 44 HB3 -0.93 -0.05 -0.05 -0.04 1.99 0.93 4tgfA3 GLU 44 HG2 -0.38 -0.03 -0.04 -0.04 2.34 1.85 4tgfA3 GLU 44 HG3 -0.40 0.03 0.10 -0.04 2.34 2.03 4tgfA3 HIS 45 H -0.11 0.12 0.14 -0.55 8.41 8.01 4tgfA3 HIS 45 HA 0.01 0.26 0.85 -0.75 4.63 4.99 4tgfA3 HIS 45 HB2 0.01 -0.05 -0.03 -0.04 3.26 3.15 4tgfA3 HIS 45 HB3 -0.01 -0.01 0.17 -0.04 3.20 3.30 4tgfA3 HIS 45 HD2 -0.00 -0.07 -0.06 -0.04 6.97 6.79 4tgfA3 HIS 45 HE1 -0.05 0.05 -0.08 -0.04 7.75 7.63 4tgfA3 ALA 46 H 0.09 0.22 0.20 -0.55 8.40 8.37 4tgfA3 ALA 46 HA -0.05 0.02 0.93 -0.75 4.34 4.49 4tgfA3 ALA 46 HB3 -0.23 0.03 -0.07 -0.04 1.41 1.09 4tgfA3 ASP 47 H -0.05 0.46 0.14 -0.55 8.40 8.40 4tgfA3 ASP 47 HA -0.02 0.01 0.50 -0.75 4.63 4.36 4tgfA3 ASP 47 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 4tgfA3 ASP 47 HB3 -0.03 0.08 0.21 -0.04 2.70 2.92 4tgfA3 LEU 48 H -0.03 0.51 0.38 -0.55 8.37 8.69 4tgfA3 LEU 48 HA -0.05 0.04 0.27 -0.75 4.35 3.86 4tgfA3 LEU 48 HB2 -0.03 0.03 0.16 -0.04 1.64 1.75 4tgfA3 LEU 48 HB3 -0.03 -0.06 -0.09 -0.04 1.64 1.42 4tgfA3 LEU 48 HG -0.03 0.07 0.07 -0.04 1.64 1.71 4tgfA3 LEU 48 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 4tgfA3 LEU 48 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 4tgfA3 LEU 49 H -0.02 -0.14 -0.71 -0.55 8.37 6.95 4tgfA3 LEU 49 HA -0.02 -0.08 0.30 -0.75 4.35 3.79 4tgfA3 LEU 49 HB2 -0.02 0.11 -0.14 -0.04 1.64 1.55 4tgfA3 LEU 49 HB3 -0.02 0.16 0.25 -0.04 1.64 1.99 4tgfA3 LEU 49 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 4tgfA3 LEU 49 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 4tgfA3 LEU 49 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 4tgfA3 ALA 50 H -0.02 0.09 -0.03 -0.55 8.40 7.90 4tgfA3 ALA 50 HA -0.01 0.30 0.65 -0.75 4.34 4.52 4tgfA3 ALA 50 HB3 -0.02 0.00 -0.06 -0.04 1.41 1.30