============================================================================= 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 17.225 -5.617 -3.160 -99.200 -91.000 PHE 5 1.000 11.660 -3.787 1.052 -99.200 -91.000 HIS 12 0.900 2.056 4.359 -10.096 -99.200 -91.000 PHE 15 1.000 -1.790 0.436 -6.450 -99.200 -91.000 PHE 17 1.000 -10.146 7.230 0.047 -99.200 -91.000 HIS 18 0.900 -7.861 5.844 6.505 -99.200 -91.000 PHE 23 1.000 7.265 -0.147 -7.942 -99.200 -91.000 HIS 35 0.900 -1.145 0.867 8.798 -99.200 -91.000 TYR 38 0.840 -8.261 2.715 8.758 -99.200 -91.000 HIS 45 0.900 -16.934 0.817 2.910 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4tgfA1 VAL 1 HA -0.07 0.01 0.16 -0.75 4.13 3.47 4tgfA1 VAL 1 HB -0.04 0.02 -0.09 -0.04 2.12 1.97 4tgfA1 VAL 1 HG13 -0.04 0.00 0.02 -0.04 0.97 0.91 4tgfA1 VAL 1 HG23 -0.05 -0.05 0.01 -0.04 0.95 0.83 4tgfA1 VAL 2 H -0.09 0.15 0.05 -0.55 8.24 7.79 4tgfA1 VAL 2 HA -0.04 0.13 0.62 -0.75 4.13 4.09 4tgfA1 VAL 2 HB -0.03 0.01 0.08 -0.04 2.12 2.13 4tgfA1 VAL 2 HG13 -0.09 -0.03 -0.02 -0.04 0.97 0.78 4tgfA1 VAL 2 HG23 0.01 -0.00 0.01 -0.04 0.95 0.92 4tgfA1 SER 3 H -0.21 0.07 -0.12 -0.55 8.46 7.66 4tgfA1 SER 3 HA -0.22 0.15 0.36 -0.75 4.49 4.03 4tgfA1 SER 3 HB2 -0.51 -0.06 -0.09 -0.04 3.95 3.25 4tgfA1 SER 3 HB3 -0.97 -0.07 0.16 -0.04 3.93 3.01 4tgfA1 HIS 4 H -1.40 -0.03 0.18 -0.55 8.41 6.61 4tgfA1 HIS 4 HA -0.23 0.19 0.56 -0.75 4.63 4.40 4tgfA1 HIS 4 HB2 -0.28 -0.02 -0.23 -0.04 3.26 2.68 4tgfA1 HIS 4 HB3 -0.10 -0.06 0.03 -0.04 3.20 3.03 4tgfA1 HIS 4 HD2 -0.05 -0.02 -0.05 -0.04 6.97 6.80 4tgfA1 HIS 4 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.70 4tgfA1 PHE 5 H -1.07 -0.08 0.15 -0.55 8.34 6.79 4tgfA1 PHE 5 HA 0.10 0.17 0.93 -0.75 4.62 5.07 4tgfA1 PHE 5 HB2 0.06 0.04 0.01 -0.04 3.15 3.21 4tgfA1 PHE 5 HB3 0.05 0.05 0.01 -0.04 3.06 3.13 4tgfA1 PHE 5 HD2 0.04 0.04 -0.02 -0.04 7.28 7.30 4tgfA1 PHE 5 HE2 0.03 0.08 -0.01 -0.04 7.38 7.45 4tgfA1 PHE 5 HZ 0.03 0.09 0.01 -0.04 7.32 7.41 4tgfA1 ASN 6 H 0.16 0.20 0.01 -0.55 8.53 8.36 4tgfA1 ASN 6 HA 0.06 0.09 0.57 -0.75 4.76 4.73 4tgfA1 ASN 6 HB2 0.01 0.05 0.09 -0.04 2.88 2.99 4tgfA1 ASN 6 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 4tgfA1 ASN 6 HD21 0.04 0.00 -0.08 -0.04 7.03 6.95 4tgfA1 ASN 6 HD22 0.09 0.04 0.00 -0.04 7.74 7.83 4tgfA1 ASP 7 H 0.15 0.32 0.08 -0.55 8.40 8.41 4tgfA1 ASP 7 HA 0.08 0.00 0.37 -0.75 4.63 4.33 4tgfA1 ASP 7 HB2 0.02 0.08 -0.06 -0.04 2.71 2.71 4tgfA1 ASP 7 HB3 0.02 0.07 0.16 -0.04 2.70 2.91 4tgfA1 CYS 8 H -0.01 0.15 0.30 -0.55 8.50 8.40 4tgfA1 CYS 8 HA -0.00 0.05 0.56 -0.75 4.58 4.43 4tgfA1 CYS 8 HB2 -0.00 -0.09 -0.08 -0.04 2.97 2.76 4tgfA1 CYS 8 HB3 -0.04 0.05 -0.15 -0.04 2.97 2.80 4tgfA1 PRO 9 HA -0.29 0.11 0.34 -0.51 4.44 4.10 4tgfA1 PRO 9 HB2 -0.50 -0.32 0.07 -0.04 2.28 1.49 4tgfA1 PRO 9 HB3 -0.51 0.09 0.13 -0.04 2.02 1.69 4tgfA1 PRO 9 HG2 -0.31 -0.02 -0.01 -0.04 2.03 1.65 4tgfA1 PRO 9 HG3 -0.73 0.07 0.02 -0.04 2.03 1.35 4tgfA1 PRO 9 HD2 -0.11 0.20 0.04 -0.04 3.68 3.77 4tgfA1 PRO 9 HD3 -0.49 0.14 0.06 -0.04 3.65 3.32 4tgfA1 ASP 10 H -0.22 0.09 0.16 -0.55 8.40 7.88 4tgfA1 ASP 10 HA -0.09 0.27 0.72 -0.75 4.63 4.78 4tgfA1 ASP 10 HB2 -0.11 -0.04 0.08 -0.04 2.71 2.60 4tgfA1 ASP 10 HB3 -0.07 0.04 0.09 -0.04 2.70 2.72 4tgfA1 SER 11 H -0.30 -0.06 -0.02 -0.55 8.46 7.53 4tgfA1 SER 11 HA -0.06 0.23 0.73 -0.75 4.49 4.64 4tgfA1 SER 11 HB2 -0.01 0.07 -0.04 -0.04 3.95 3.94 4tgfA1 SER 11 HB3 -0.08 0.05 0.06 -0.04 3.93 3.92 4tgfA1 HIS 12 H -0.62 0.01 -0.09 -0.55 8.41 7.16 4tgfA1 HIS 12 HA 0.08 0.20 0.45 -0.75 4.63 4.60 4tgfA1 HIS 12 HB2 -0.05 0.03 0.02 -0.04 3.26 3.23 4tgfA1 HIS 12 HB3 0.18 0.08 0.03 -0.04 3.20 3.45 4tgfA1 HIS 12 HD2 -0.03 0.03 0.01 -0.04 6.97 6.93 4tgfA1 HIS 12 HE1 0.02 0.03 -0.04 -0.04 7.75 7.73 4tgfA1 THR 13 H 0.01 0.31 -1.31 -0.55 8.28 6.75 4tgfA1 THR 13 HA -0.00 0.10 0.15 -0.75 4.39 3.88 4tgfA1 THR 13 HB -0.02 -0.02 -0.03 -0.04 4.32 4.20 4tgfA1 THR 13 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.01 4tgfA1 GLN 14 H 0.07 0.06 -0.74 -0.55 8.47 7.32 4tgfA1 GLN 14 HA 0.01 0.19 0.84 -0.75 4.36 4.64 4tgfA1 GLN 14 HB2 -0.09 -0.02 -0.04 -0.04 2.15 1.96 4tgfA1 GLN 14 HB3 -0.09 0.06 -0.05 -0.04 2.02 1.90 4tgfA1 GLN 14 HG2 -0.05 0.00 -0.04 -0.04 2.40 2.27 4tgfA1 GLN 14 HG3 -0.01 -0.05 -0.17 -0.04 2.39 2.11 4tgfA1 GLN 14 HE21 0.05 -0.01 0.04 -0.04 6.97 7.01 4tgfA1 GLN 14 HE22 -0.03 -0.01 0.05 -0.04 7.69 7.66 4tgfA1 PHE 15 H 0.16 0.26 0.00 -0.55 8.34 8.20 4tgfA1 PHE 15 HA -0.00 0.13 0.74 -0.75 4.62 4.74 4tgfA1 PHE 15 HB2 0.04 0.08 -0.04 -0.04 3.15 3.19 4tgfA1 PHE 15 HB3 0.02 0.06 -0.12 -0.04 3.06 2.97 4tgfA1 PHE 15 HD2 0.01 -0.01 -0.19 -0.04 7.28 7.06 4tgfA1 PHE 15 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 4tgfA1 PHE 15 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.22 4tgfA1 CYS 16 H 0.04 0.12 -0.06 -0.55 8.50 8.05 4tgfA1 CYS 16 HA -0.00 0.01 0.46 -0.75 4.58 4.29 4tgfA1 CYS 16 HB2 0.08 0.13 -0.20 -0.04 2.97 2.93 4tgfA1 CYS 16 HB3 0.06 -0.03 -0.38 -0.04 2.97 2.58 4tgfA1 PHE 17 H 0.19 0.16 0.03 -0.55 8.34 8.17 4tgfA1 PHE 17 HA -0.00 0.00 0.33 -0.75 4.62 4.19 4tgfA1 PHE 17 HB2 0.01 0.17 0.09 -0.04 3.15 3.37 4tgfA1 PHE 17 HB3 0.13 0.10 0.04 -0.04 3.06 3.30 4tgfA1 PHE 17 HD2 0.05 -0.00 -0.00 -0.04 7.28 7.29 4tgfA1 PHE 17 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.33 4tgfA1 PHE 17 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 4tgfA1 HIS 18 H 0.25 0.26 -0.12 -0.55 8.41 8.26 4tgfA1 HIS 18 HA -0.17 0.14 0.81 -0.75 4.63 4.66 4tgfA1 HIS 18 HB2 -0.34 0.29 0.26 -0.04 3.26 3.44 4tgfA1 HIS 18 HB3 -1.36 -0.11 0.14 -0.04 3.20 1.83 4tgfA1 HIS 18 HD2 0.16 -0.08 -0.20 -0.04 6.97 6.80 4tgfA1 HIS 18 HE1 0.10 -0.03 -0.02 -0.04 7.75 7.76 4tgfA1 GLY 19 H -0.04 0.36 -0.17 -0.55 8.43 8.03 4tgfA1 GLY 19 HA2 0.11 -0.05 0.47 -0.51 4.01 4.03 4tgfA1 GLY 19 HA3 0.05 -0.05 0.14 -0.51 4.01 3.64 4tgfA1 THR 20 H 0.06 0.16 0.20 -0.55 8.28 8.16 4tgfA1 THR 20 HA 0.04 0.08 0.37 -0.75 4.39 4.13 4tgfA1 THR 20 HB 0.00 -0.01 -0.00 -0.04 4.32 4.27 4tgfA1 THR 20 HG23 0.08 0.00 0.08 -0.04 1.22 1.35 4tgfA1 CYS 21 H 0.02 0.17 0.14 -0.55 8.50 8.29 4tgfA1 CYS 21 HA 0.03 0.12 0.79 -0.75 4.58 4.77 4tgfA1 CYS 21 HB2 0.04 0.15 0.14 -0.04 2.97 3.26 4tgfA1 CYS 21 HB3 0.09 -0.01 -0.14 -0.04 2.97 2.87 4tgfA1 ARG 22 H -0.01 0.21 0.02 -0.55 8.46 8.12 4tgfA1 ARG 22 HA 0.03 0.35 0.86 -0.75 4.34 4.82 4tgfA1 ARG 22 HB2 -0.13 -0.05 0.05 -0.04 1.90 1.74 4tgfA1 ARG 22 HB3 -0.09 -0.01 -0.10 -0.04 1.80 1.55 4tgfA1 ARG 22 HG2 -0.06 -0.05 -0.13 -0.04 1.67 1.39 4tgfA1 ARG 22 HG3 -0.09 -0.06 -0.31 -0.04 1.67 1.18 4tgfA1 ARG 22 HD2 -0.18 -0.01 -0.09 -0.04 3.22 2.89 4tgfA1 ARG 22 HD3 -0.09 0.04 -0.13 -0.04 3.22 2.99 4tgfA1 PHE 23 H 0.12 0.13 0.02 -0.55 8.34 8.06 4tgfA1 PHE 23 HA -0.06 0.21 0.70 -0.75 4.62 4.71 4tgfA1 PHE 23 HB2 -0.04 0.11 -0.23 -0.04 3.15 2.95 4tgfA1 PHE 23 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.96 4tgfA1 PHE 23 HD2 -0.03 -0.01 -0.18 -0.04 7.28 7.02 4tgfA1 PHE 23 HE2 0.01 0.04 -0.09 -0.04 7.38 7.29 4tgfA1 PHE 23 HZ 0.01 0.05 -0.07 -0.04 7.32 7.27 4tgfA1 LEU 24 H -0.37 0.59 0.06 -0.55 8.37 8.09 4tgfA1 LEU 24 HA -0.03 0.06 0.50 -0.75 4.35 4.12 4tgfA1 LEU 24 HB2 -0.27 0.17 0.14 -0.04 1.64 1.63 4tgfA1 LEU 24 HB3 -0.16 -0.14 0.02 -0.04 1.64 1.32 4tgfA1 LEU 24 HG -0.10 0.08 -0.01 -0.04 1.64 1.56 4tgfA1 LEU 24 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.85 4tgfA1 LEU 24 HD23 -0.10 0.04 -0.08 -0.04 0.89 0.71 4tgfA1 VAL 25 H 0.11 0.36 0.43 -0.55 8.24 8.59 4tgfA1 VAL 25 HA 0.22 0.06 0.49 -0.75 4.13 4.15 4tgfA1 VAL 25 HB 0.27 -0.01 0.21 -0.04 2.12 2.55 4tgfA1 VAL 25 HG13 0.11 -0.01 0.00 -0.04 0.97 1.02 4tgfA1 VAL 25 HG23 0.17 0.00 0.09 -0.04 0.95 1.17 4tgfA1 GLN 26 H -0.03 -0.01 -0.35 -0.55 8.47 7.53 4tgfA1 GLN 26 HA -0.04 0.17 0.57 -0.75 4.36 4.31 4tgfA1 GLN 26 HB2 -0.11 -0.01 0.08 -0.04 2.15 2.06 4tgfA1 GLN 26 HB3 -0.07 0.01 -0.06 -0.04 2.02 1.86 4tgfA1 GLN 26 HG2 -0.07 0.04 0.11 -0.04 2.40 2.43 4tgfA1 GLN 26 HG3 -0.15 0.02 0.06 -0.04 2.39 2.27 4tgfA1 GLN 26 HE21 -0.06 0.01 0.01 -0.04 6.97 6.89 4tgfA1 GLN 26 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 4tgfA1 GLU 27 H -0.10 0.07 -0.40 -0.55 8.60 7.63 4tgfA1 GLU 27 HA -0.04 0.19 0.62 -0.75 4.29 4.30 4tgfA1 GLU 27 HB2 -0.09 -0.10 -0.10 -0.04 2.09 1.76 4tgfA1 GLU 27 HB3 -0.07 0.05 0.11 -0.04 1.99 2.03 4tgfA1 GLU 27 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 4tgfA1 GLU 27 HG3 -0.05 0.04 -0.45 -0.04 2.34 1.84 4tgfA1 ASP 28 H -0.10 0.01 -0.17 -0.55 8.40 7.58 4tgfA1 ASP 28 HA -0.49 -0.06 0.32 -0.75 4.63 3.65 4tgfA1 ASP 28 HB2 0.08 -0.00 0.09 -0.04 2.71 2.84 4tgfA1 ASP 28 HB3 0.19 -0.03 0.04 -0.04 2.70 2.85 4tgfA1 LYS 29 H -1.19 0.07 -0.10 -0.55 8.42 6.64 4tgfA1 LYS 29 HA -0.20 0.18 0.64 -0.75 4.32 4.19 4tgfA1 LYS 29 HB2 -0.20 0.08 -0.42 -0.04 1.87 1.29 4tgfA1 LYS 29 HB3 -0.21 -0.14 0.06 -0.04 1.79 1.46 4tgfA1 LYS 29 HG2 -0.09 0.06 0.04 -0.04 1.46 1.43 4tgfA1 LYS 29 HG3 -0.08 0.12 0.13 -0.04 1.46 1.59 4tgfA1 LYS 29 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 4tgfA1 LYS 29 HD3 -0.08 -0.07 -0.04 -0.04 1.68 1.45 4tgfA1 LYS 29 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 4tgfA1 LYS 29 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 4tgfA1 PRO 30 HA -0.05 0.17 0.66 -0.51 4.44 4.71 4tgfA1 PRO 30 HB2 -1.42 0.07 -0.02 -0.04 2.28 0.87 4tgfA1 PRO 30 HB3 -0.16 0.02 0.12 -0.04 2.02 1.95 4tgfA1 PRO 30 HG2 -0.31 0.05 0.08 -0.04 2.03 1.81 4tgfA1 PRO 30 HG3 0.09 -0.02 0.05 -0.04 2.03 2.12 4tgfA1 PRO 30 HD2 -0.08 0.14 0.20 -0.04 3.68 3.89 4tgfA1 PRO 30 HD3 0.06 0.10 0.04 -0.04 3.65 3.81 4tgfA1 ALA 31 H -0.14 0.55 0.36 -0.55 8.40 8.62 4tgfA1 ALA 31 HA 0.06 0.18 0.78 -0.75 4.34 4.60 4tgfA1 ALA 31 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 4tgfA1 CYS 32 H 0.09 0.14 0.17 -0.55 8.50 8.35 4tgfA1 CYS 32 HA 0.12 0.34 0.92 -0.75 4.58 5.20 4tgfA1 CYS 32 HB2 0.11 -0.06 0.06 -0.04 2.97 3.03 4tgfA1 CYS 32 HB3 0.07 -0.02 -0.13 -0.04 2.97 2.86 4tgfA1 VAL 33 H 0.03 0.83 -0.14 -0.55 8.24 8.41 4tgfA1 VAL 33 HA -0.04 0.14 0.76 -0.75 4.13 4.23 4tgfA1 VAL 33 HB -0.07 -0.11 -0.12 -0.04 2.12 1.78 4tgfA1 VAL 33 HG13 -0.16 -0.00 -0.13 -0.04 0.97 0.63 4tgfA1 VAL 33 HG23 -0.05 -0.01 -0.45 -0.04 0.95 0.41 4tgfA1 CYS 34 H -0.02 0.15 -0.03 -0.55 8.50 8.06 4tgfA1 CYS 34 HA 0.04 0.14 0.70 -0.75 4.58 4.71 4tgfA1 CYS 34 HB2 0.04 -0.05 0.09 -0.04 2.97 3.00 4tgfA1 CYS 34 HB3 0.10 0.09 -0.03 -0.04 2.97 3.09 4tgfA1 HIS 35 H 0.24 0.19 0.17 -0.55 8.41 8.47 4tgfA1 HIS 35 HA 0.08 0.10 0.58 -0.75 4.63 4.63 4tgfA1 HIS 35 HB2 0.24 0.01 0.02 -0.04 3.26 3.49 4tgfA1 HIS 35 HB3 0.14 0.04 -0.01 -0.04 3.20 3.32 4tgfA1 HIS 35 HD2 -0.00 0.00 0.02 -0.04 6.97 6.94 4tgfA1 HIS 35 HE1 0.02 0.00 -0.01 -0.04 7.75 7.73 4tgfA1 SER 36 H 0.14 0.13 0.13 -0.55 8.46 8.31 4tgfA1 SER 36 HA 0.08 0.04 0.43 -0.75 4.49 4.28 4tgfA1 SER 36 HB2 0.07 -0.01 0.23 -0.04 3.95 4.20 4tgfA1 SER 36 HB3 0.04 0.01 0.08 -0.04 3.93 4.02 4tgfA1 GLY 37 H 0.08 0.21 0.35 -0.55 8.43 8.53 4tgfA1 GLY 37 HA2 -0.07 -0.05 0.34 -0.51 4.01 3.72 4tgfA1 GLY 37 HA3 -0.11 0.16 0.57 -0.51 4.01 4.12 4tgfA1 TYR 38 H 0.22 0.38 0.26 -0.55 8.29 8.60 4tgfA1 TYR 38 HA 0.02 0.08 0.96 -0.75 4.56 4.87 4tgfA1 TYR 38 HB2 0.11 -0.01 0.18 -0.04 3.06 3.30 4tgfA1 TYR 38 HB3 0.06 0.16 0.18 -0.04 2.98 3.34 4tgfA1 TYR 38 HD2 -0.00 0.15 0.02 -0.04 7.15 7.28 4tgfA1 TYR 38 HE2 -0.23 -0.01 -0.06 -0.04 6.85 6.50 4tgfA1 VAL 39 H 0.15 0.47 -0.08 -0.55 8.24 8.23 4tgfA1 VAL 39 HA 0.09 0.20 0.70 -0.75 4.13 4.37 4tgfA1 VAL 39 HB 0.06 -0.03 -0.00 -0.04 2.12 2.10 4tgfA1 VAL 39 HG13 0.03 0.04 -0.42 -0.04 0.97 0.58 4tgfA1 VAL 39 HG23 0.08 -0.01 -0.38 -0.04 0.95 0.60 4tgfA1 GLY 40 H 0.06 0.19 0.06 -0.55 8.43 8.20 4tgfA1 GLY 40 HA2 0.07 0.08 0.36 -0.51 4.01 4.01 4tgfA1 GLY 40 HA3 -0.02 0.05 0.85 -0.51 4.01 4.39 4tgfA1 ALA 41 H -0.00 0.19 0.15 -0.55 8.40 8.19 4tgfA1 ALA 41 HA 0.01 0.12 0.41 -0.75 4.34 4.12 4tgfA1 ALA 41 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 4tgfA1 ARG 42 H -0.03 -0.04 -0.32 -0.55 8.46 7.51 4tgfA1 ARG 42 HA 0.01 0.33 0.77 -0.75 4.34 4.71 4tgfA1 ARG 42 HB2 0.01 -0.07 0.05 -0.04 1.90 1.86 4tgfA1 ARG 42 HB3 0.11 -0.08 0.17 -0.04 1.80 1.96 4tgfA1 ARG 42 HG2 -0.05 0.18 -0.01 -0.04 1.67 1.74 4tgfA1 ARG 42 HG3 -0.03 -0.08 -0.29 -0.04 1.67 1.22 4tgfA1 ARG 42 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 4tgfA1 ARG 42 HD3 -0.04 0.09 -0.04 -0.04 3.22 3.18 4tgfA1 CYS 43 H 0.03 0.62 -0.64 -0.55 8.50 7.96 4tgfA1 CYS 43 HA 0.09 0.03 -0.17 -0.75 4.58 3.78 4tgfA1 CYS 43 HB2 0.09 -0.06 -0.59 -0.04 2.97 2.36 4tgfA1 CYS 43 HB3 0.11 0.01 0.19 -0.04 2.97 3.24 4tgfA1 GLU 44 H -0.09 -0.22 -0.63 -0.55 8.60 7.12 4tgfA1 GLU 44 HA -0.24 0.10 0.49 -0.75 4.29 3.89 4tgfA1 GLU 44 HB2 -0.26 -0.00 0.04 -0.04 2.09 1.82 4tgfA1 GLU 44 HB3 -0.43 -0.13 0.04 -0.04 1.99 1.43 4tgfA1 GLU 44 HG2 -0.39 -0.03 -0.13 -0.04 2.34 1.75 4tgfA1 GLU 44 HG3 -0.58 0.07 0.11 -0.04 2.34 1.90 4tgfA1 HIS 45 H -0.15 0.03 -0.03 -0.55 8.41 7.72 4tgfA1 HIS 45 HA -0.06 0.14 0.58 -0.75 4.63 4.53 4tgfA1 HIS 45 HB2 -0.01 0.06 -0.14 -0.04 3.26 3.13 4tgfA1 HIS 45 HB3 -0.03 -0.06 0.09 -0.04 3.20 3.15 4tgfA1 HIS 45 HD2 -0.02 -0.07 -0.03 -0.04 6.97 6.81 4tgfA1 HIS 45 HE1 -0.05 0.04 -0.03 -0.04 7.75 7.66 4tgfA1 ALA 46 H 0.06 0.16 0.14 -0.55 8.40 8.22 4tgfA1 ALA 46 HA -0.06 0.11 0.91 -0.75 4.34 4.54 4tgfA1 ALA 46 HB3 -0.10 0.04 -0.09 -0.04 1.41 1.21 4tgfA1 ASP 47 H -0.13 0.55 0.15 -0.55 8.40 8.43 4tgfA1 ASP 47 HA -0.04 -0.04 0.41 -0.75 4.63 4.21 4tgfA1 ASP 47 HB2 -0.05 0.02 -0.15 -0.04 2.71 2.49 4tgfA1 ASP 47 HB3 -0.07 0.02 -0.02 -0.04 2.70 2.59 4tgfA1 LEU 48 H -0.05 0.21 0.27 -0.55 8.37 8.26 4tgfA1 LEU 48 HA -0.05 0.03 0.31 -0.75 4.35 3.89 4tgfA1 LEU 48 HB2 -0.04 -0.06 0.14 -0.04 1.64 1.64 4tgfA1 LEU 48 HB3 -0.03 0.01 -0.01 -0.04 1.64 1.56 4tgfA1 LEU 48 HG -0.04 -0.02 0.04 -0.04 1.64 1.58 4tgfA1 LEU 48 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 4tgfA1 LEU 48 HD23 -0.05 0.02 0.10 -0.04 0.89 0.92 4tgfA1 LEU 49 H -0.04 -0.07 -0.35 -0.55 8.37 7.36 4tgfA1 LEU 49 HA -0.04 0.18 0.89 -0.75 4.35 4.63 4tgfA1 LEU 49 HB2 -0.02 -0.07 0.12 -0.04 1.64 1.63 4tgfA1 LEU 49 HB3 -0.02 0.01 0.03 -0.04 1.64 1.61 4tgfA1 LEU 49 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 4tgfA1 LEU 49 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 4tgfA1 LEU 49 HD23 -0.02 0.00 0.00 -0.04 0.89 0.84 4tgfA1 ALA 50 H -0.03 0.09 -0.00 -0.55 8.40 7.91 4tgfA1 ALA 50 HA -0.04 0.27 0.45 -0.75 4.34 4.26 4tgfA1 ALA 50 HB3 -0.02 0.03 -0.07 -0.04 1.41 1.32