============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 2 0.900 0.408 -4.809 8.371 -99.200 -91.000 TYR 14 0.840 2.002 1.702 -5.760 -99.200 -91.000 TYR 21 0.840 -2.101 5.631 4.975 -99.200 -91.000 HIS 32 0.900 -4.477 -8.986 4.742 -99.200 -91.000 TYR 36 0.840 6.875 0.941 3.801 -99.200 -91.000 TRP 41 1.040 3.568 12.408 -1.807 -99.200 -91.000 TRP6 41 1.020 4.763 10.692 -2.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmtA19 VAL 1 HA -0.09 -0.05 0.10 -0.75 4.13 3.34 1wmtA19 VAL 1 HB -0.29 -0.01 -0.14 -0.04 2.12 1.64 1wmtA19 VAL 1 HG13 -0.69 -0.06 -0.03 -0.04 0.97 0.15 1wmtA19 VAL 1 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.81 1wmtA19 HIS 2 H 0.02 0.14 0.05 -0.55 8.41 8.07 1wmtA19 HIS 2 HA -0.13 -0.00 0.67 -0.75 4.63 4.41 1wmtA19 HIS 2 HB2 -0.09 -0.02 0.14 -0.04 3.26 3.26 1wmtA19 HIS 2 HB3 -0.06 -0.02 0.18 -0.04 3.20 3.25 1wmtA19 HIS 2 HD2 -0.05 -0.05 -0.01 -0.04 6.97 6.82 1wmtA19 HIS 2 HE1 -0.02 0.10 -0.03 -0.04 7.75 7.76 1wmtA19 THR 3 H 0.10 0.26 0.34 -0.55 8.28 8.43 1wmtA19 THR 3 HA 0.11 0.17 0.80 -0.75 4.39 4.72 1wmtA19 THR 3 HB 0.12 -0.06 0.11 -0.04 4.32 4.45 1wmtA19 THR 3 HG23 0.14 -0.00 -0.24 -0.04 1.22 1.07 1wmtA19 ASN 4 H 0.08 0.14 0.10 -0.55 8.53 8.31 1wmtA19 ASN 4 HA 0.11 0.29 0.88 -0.75 4.76 5.28 1wmtA19 ASN 4 HB2 -0.08 0.02 -0.00 -0.04 2.88 2.77 1wmtA19 ASN 4 HB3 0.02 -0.02 0.14 -0.04 2.79 2.88 1wmtA19 ASN 4 HD21 0.07 -0.04 0.15 -0.04 7.03 7.16 1wmtA19 ASN 4 HD22 0.07 0.02 0.08 -0.04 7.74 7.86 1wmtA19 ILE 5 H 0.14 0.03 -0.25 -0.55 8.25 7.63 1wmtA19 ILE 5 HA 0.09 0.18 0.57 -0.75 4.18 4.26 1wmtA19 ILE 5 HB 0.08 -0.12 0.12 -0.04 1.89 1.93 1wmtA19 ILE 5 HG12 0.08 0.08 -0.01 -0.04 1.49 1.60 1wmtA19 ILE 5 HG13 0.11 -0.13 0.05 -0.04 1.21 1.20 1wmtA19 ILE 5 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 1wmtA19 ILE 5 HD13 0.10 0.02 -0.02 -0.04 0.88 0.94 1wmtA19 PRO 6 HA -0.20 0.42 0.55 -0.51 4.44 4.70 1wmtA19 PRO 6 HB2 -0.04 -0.01 0.09 -0.04 2.28 2.28 1wmtA19 PRO 6 HB3 -0.06 0.09 0.16 -0.04 2.02 2.17 1wmtA19 PRO 6 HG2 0.01 -0.02 0.18 -0.04 2.03 2.15 1wmtA19 PRO 6 HG3 0.04 0.05 0.16 -0.04 2.03 2.24 1wmtA19 PRO 6 HD2 0.04 0.01 0.24 -0.04 3.68 3.93 1wmtA19 PRO 6 HD3 0.09 0.33 0.42 -0.04 3.65 4.45 1wmtA19 CYS 7 H -0.10 0.24 -0.14 -0.55 8.50 7.96 1wmtA19 CYS 7 HA -0.01 0.22 0.70 -0.75 4.58 4.74 1wmtA19 CYS 7 HB2 0.02 -0.01 -0.07 -0.04 2.97 2.87 1wmtA19 CYS 7 HB3 0.01 0.08 -0.27 -0.04 2.97 2.75 1wmtA19 ARG 8 H 0.01 -0.04 0.09 -0.55 8.46 7.97 1wmtA19 ARG 8 HA -0.02 0.25 0.85 -0.75 4.34 4.68 1wmtA19 ARG 8 HB2 -0.00 0.06 0.04 -0.04 1.90 1.96 1wmtA19 ARG 8 HB3 0.00 0.00 -0.04 -0.04 1.80 1.72 1wmtA19 ARG 8 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 1wmtA19 ARG 8 HG3 0.01 0.03 -0.58 -0.04 1.67 1.09 1wmtA19 ARG 8 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1wmtA19 ARG 8 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1wmtA19 GLY 9 H 0.02 -0.03 0.13 -0.55 8.43 8.01 1wmtA19 GLY 9 HA2 0.01 0.23 0.51 -0.51 4.01 4.26 1wmtA19 GLY 9 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 1wmtA19 THR 10 H 0.02 0.32 0.17 -0.55 8.28 8.24 1wmtA19 THR 10 HA 0.07 -0.01 0.36 -0.75 4.39 4.07 1wmtA19 THR 10 HB -0.01 0.05 0.20 -0.04 4.32 4.52 1wmtA19 THR 10 HG23 -0.06 0.09 -0.13 -0.04 1.22 1.07 1wmtA19 SER 11 H 0.01 0.15 -0.16 -0.55 8.46 7.92 1wmtA19 SER 11 HA -0.03 0.09 0.36 -0.75 4.49 4.16 1wmtA19 SER 11 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 1wmtA19 SER 11 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 1wmtA19 ASP 12 H 0.31 0.69 -0.46 -0.55 8.40 8.39 1wmtA19 ASP 12 HA 0.11 0.12 0.49 -0.75 4.63 4.60 1wmtA19 ASP 12 HB2 0.07 0.04 -0.51 -0.04 2.71 2.27 1wmtA19 ASP 12 HB3 0.06 -0.18 0.02 -0.04 2.70 2.56 1wmtA19 CYS 13 H 0.13 0.58 0.27 -0.55 8.50 8.93 1wmtA19 CYS 13 HA 0.04 0.20 0.52 -0.75 4.58 4.59 1wmtA19 CYS 13 HB2 0.04 0.10 -0.15 -0.04 2.97 2.92 1wmtA19 CYS 13 HB3 0.06 0.05 -0.09 -0.04 2.97 2.95 1wmtA19 TYR 14 H 0.35 0.35 -0.00 -0.55 8.29 8.44 1wmtA19 TYR 14 HA 0.05 0.08 0.56 -0.75 4.56 4.49 1wmtA19 TYR 14 HB2 0.06 -0.29 0.10 -0.04 3.06 2.90 1wmtA19 TYR 14 HB3 0.04 0.17 0.07 -0.04 2.98 3.21 1wmtA19 TYR 14 HD2 0.06 -0.07 0.14 -0.04 7.15 7.24 1wmtA19 TYR 14 HE2 0.08 0.06 -0.09 -0.04 6.85 6.86 1wmtA19 GLU 15 H -0.17 0.27 -0.69 -0.55 8.60 7.47 1wmtA19 GLU 15 HA -0.52 0.07 0.47 -0.75 4.29 3.55 1wmtA19 GLU 15 HB2 -0.12 0.24 0.12 -0.04 2.09 2.28 1wmtA19 GLU 15 HB3 -0.12 0.01 -0.02 -0.04 1.99 1.82 1wmtA19 GLU 15 HG2 -0.51 -0.08 -0.07 -0.04 2.34 1.65 1wmtA19 GLU 15 HG3 -0.13 0.07 -0.00 -0.04 2.34 2.24 1wmtA19 PRO 16 HA -0.01 0.12 0.33 -0.51 4.44 4.37 1wmtA19 PRO 16 HB2 0.05 0.02 -0.04 -0.04 2.28 2.26 1wmtA19 PRO 16 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 1wmtA19 PRO 16 HG2 0.05 0.13 0.10 -0.04 2.03 2.27 1wmtA19 PRO 16 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1wmtA19 PRO 16 HD2 -0.04 -0.30 -0.53 -0.04 3.68 2.77 1wmtA19 PRO 16 HD3 -0.03 0.22 0.10 -0.04 3.65 3.90 1wmtA19 CYS 17 H 0.04 0.17 -0.73 -0.55 8.50 7.43 1wmtA19 CYS 17 HA 0.40 0.05 0.50 -0.75 4.58 4.78 1wmtA19 CYS 17 HB2 0.12 -0.02 0.02 -0.04 2.97 3.05 1wmtA19 CYS 17 HB3 0.14 0.02 -0.05 -0.04 2.97 3.04 1wmtA19 GLU 18 H 0.02 0.40 -0.21 -0.55 8.60 8.26 1wmtA19 GLU 18 HA 0.22 -0.16 0.47 -0.75 4.29 4.07 1wmtA19 GLU 18 HB2 0.04 0.07 0.12 -0.04 2.09 2.28 1wmtA19 GLU 18 HB3 0.21 0.05 0.01 -0.04 1.99 2.22 1wmtA19 GLU 18 HG2 0.09 -0.19 0.15 -0.04 2.34 2.35 1wmtA19 GLU 18 HG3 -0.19 0.14 0.40 -0.04 2.34 2.64 1wmtA19 LYS 19 H 0.02 0.49 0.03 -0.55 8.42 8.40 1wmtA19 LYS 19 HA 0.05 0.10 0.41 -0.75 4.32 4.12 1wmtA19 LYS 19 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.85 1wmtA19 LYS 19 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1wmtA19 LYS 19 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1wmtA19 LYS 19 HG3 0.01 -0.09 0.02 -0.04 1.46 1.36 1wmtA19 LYS 19 HD2 -0.04 0.01 -0.14 -0.04 1.69 1.48 1wmtA19 LYS 19 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1wmtA19 LYS 19 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 1wmtA19 LYS 19 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1wmtA19 LYS 20 H 0.04 0.09 -0.62 -0.55 8.42 7.37 1wmtA19 LYS 20 HA -0.10 0.13 0.71 -0.75 4.32 4.30 1wmtA19 LYS 20 HB2 -0.06 0.01 0.19 -0.04 1.87 1.96 1wmtA19 LYS 20 HB3 -0.12 -0.28 0.25 -0.04 1.79 1.60 1wmtA19 LYS 20 HG2 -0.62 -0.08 -0.05 -0.04 1.46 0.67 1wmtA19 LYS 20 HG3 -0.40 0.04 -0.07 -0.04 1.46 0.99 1wmtA19 LYS 20 HD2 -0.11 0.03 0.01 -0.04 1.69 1.58 1wmtA19 LYS 20 HD3 -0.08 -0.06 -0.01 -0.04 1.68 1.49 1wmtA19 LYS 20 HE2 -0.10 -0.05 -0.02 -0.04 2.99 2.78 1wmtA19 LYS 20 HE3 -0.20 0.02 -0.03 -0.04 2.99 2.74 1wmtA19 TYR 21 H 0.15 0.10 0.19 -0.55 8.29 8.18 1wmtA19 TYR 21 HA 0.00 0.10 0.47 -0.75 4.56 4.39 1wmtA19 TYR 21 HB2 -0.03 -0.00 0.16 -0.04 3.06 3.15 1wmtA19 TYR 21 HB3 -0.04 0.03 0.13 -0.04 2.98 3.06 1wmtA19 TYR 21 HD2 -0.01 -0.00 0.09 -0.04 7.15 7.19 1wmtA19 TYR 21 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 1wmtA19 ASN 22 H 0.11 0.03 -0.85 -0.55 8.53 7.28 1wmtA19 ASN 22 HA 0.26 0.28 0.40 -0.75 4.76 4.96 1wmtA19 ASN 22 HB2 0.12 0.00 -0.48 -0.04 2.88 2.48 1wmtA19 ASN 22 HB3 0.24 -0.02 0.24 -0.04 2.79 3.21 1wmtA19 ASN 22 HD21 0.06 0.09 -0.06 -0.04 7.03 7.08 1wmtA19 ASN 22 HD22 0.07 -0.09 0.01 -0.04 7.74 7.69 1wmtA19 CYS 23 H 0.12 -0.02 -0.12 -0.55 8.50 7.92 1wmtA19 CYS 23 HA -1.71 0.25 0.60 -0.75 4.58 2.97 1wmtA19 CYS 23 HB2 -0.65 0.08 -0.05 -0.04 2.97 2.31 1wmtA19 CYS 23 HB3 -0.21 0.23 -0.38 -0.04 2.97 2.57 1wmtA19 ALA 24 H 0.08 0.06 -0.34 -0.55 8.40 7.65 1wmtA19 ALA 24 HA 0.18 -0.05 0.12 -0.75 4.34 3.84 1wmtA19 ALA 24 HB3 0.41 0.07 0.02 -0.04 1.41 1.86 1wmtA19 ARG 25 H 0.29 0.11 0.16 -0.55 8.46 8.46 1wmtA19 ARG 25 HA 0.04 0.02 0.38 -0.75 4.34 4.03 1wmtA19 ARG 25 HB2 -0.09 0.07 -0.00 -0.04 1.90 1.84 1wmtA19 ARG 25 HB3 -0.14 -0.00 0.12 -0.04 1.80 1.74 1wmtA19 ARG 25 HG2 -0.10 0.08 -0.08 -0.04 1.67 1.53 1wmtA19 ARG 25 HG3 -0.19 0.01 -0.01 -0.04 1.67 1.44 1wmtA19 ARG 25 HD2 -0.06 0.02 0.03 -0.04 3.22 3.17 1wmtA19 ARG 25 HD3 0.00 -0.06 0.10 -0.04 3.22 3.22 1wmtA19 ALA 26 H 0.27 -0.02 -0.06 -0.55 8.40 8.05 1wmtA19 ALA 26 HA 0.13 0.19 0.82 -0.75 4.34 4.73 1wmtA19 ALA 26 HB3 0.12 -0.03 -0.10 -0.04 1.41 1.36 1wmtA19 LYS 27 H -0.09 0.08 -0.15 -0.55 8.42 7.70 1wmtA19 LYS 27 HA 0.04 0.04 0.82 -0.75 4.32 4.46 1wmtA19 LYS 27 HB2 0.15 0.06 -0.14 -0.04 1.87 1.90 1wmtA19 LYS 27 HB3 -0.19 0.10 0.19 -0.04 1.79 1.84 1wmtA19 LYS 27 HG2 -0.03 -0.03 -0.32 -0.04 1.46 1.04 1wmtA19 LYS 27 HG3 0.04 -0.04 0.02 -0.04 1.46 1.44 1wmtA19 LYS 27 HD2 0.13 0.03 -0.05 -0.04 1.69 1.75 1wmtA19 LYS 27 HD3 -0.04 0.01 -0.07 -0.04 1.68 1.54 1wmtA19 LYS 27 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1wmtA19 LYS 27 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 1wmtA19 CYS 28 H 0.01 0.03 0.07 -0.55 8.50 8.06 1wmtA19 CYS 28 HA -0.01 0.40 0.82 -0.75 4.58 5.05 1wmtA19 CYS 28 HB2 0.04 -0.14 -0.58 -0.04 2.97 2.24 1wmtA19 CYS 28 HB3 0.01 -0.07 -0.08 -0.04 2.97 2.78 1wmtA19 MET 29 H -0.06 0.47 0.11 -0.55 8.47 8.45 1wmtA19 MET 29 HA -0.01 0.07 0.80 -0.75 4.52 4.63 1wmtA19 MET 29 HB2 -0.18 0.06 -0.03 -0.04 2.15 1.96 1wmtA19 MET 29 HB3 -0.03 0.04 -0.13 -0.04 2.03 1.87 1wmtA19 MET 29 HG2 -0.02 -0.01 -0.03 -0.04 2.63 2.52 1wmtA19 MET 29 HG3 -0.08 0.00 -0.12 -0.04 2.56 2.33 1wmtA19 MET 29 HE3 0.02 -0.03 0.03 -0.04 2.10 2.07 1wmtA19 ASN 30 H 0.04 0.13 0.10 -0.55 8.53 8.25 1wmtA19 ASN 30 HA 0.07 0.01 0.32 -0.75 4.76 4.42 1wmtA19 ASN 30 HB2 0.21 0.15 -0.22 -0.04 2.88 2.98 1wmtA19 ASN 30 HB3 0.20 0.03 0.12 -0.04 2.79 3.10 1wmtA19 ASN 30 HD21 0.05 -0.00 0.00 -0.04 7.03 7.04 1wmtA19 ASN 30 HD22 0.07 0.03 0.01 -0.04 7.74 7.81 1wmtA19 ARG 31 H -0.00 0.05 -0.21 -0.55 8.46 7.75 1wmtA19 ARG 31 HA -0.11 -0.00 0.12 -0.75 4.34 3.60 1wmtA19 ARG 31 HB2 -0.28 0.01 0.20 -0.04 1.90 1.78 1wmtA19 ARG 31 HB3 -0.09 -0.03 0.03 -0.04 1.80 1.67 1wmtA19 ARG 31 HG2 0.04 -0.27 -1.63 -0.04 1.67 -0.23 1wmtA19 ARG 31 HG3 -0.13 0.06 -0.15 -0.04 1.67 1.41 1wmtA19 ARG 31 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 1wmtA19 ARG 31 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1wmtA19 HIS 32 H 0.02 0.11 -0.89 -0.55 8.41 7.10 1wmtA19 HIS 32 HA 0.04 0.31 0.57 -0.75 4.63 4.79 1wmtA19 HIS 32 HB2 0.11 0.12 -0.00 -0.04 3.26 3.46 1wmtA19 HIS 32 HB3 0.11 -0.06 0.13 -0.04 3.20 3.33 1wmtA19 HIS 32 HD2 0.03 0.11 -0.27 -0.04 6.97 6.79 1wmtA19 HIS 32 HE1 0.02 -0.14 -0.04 -0.04 7.75 7.54 1wmtA19 CYS 33 H 0.15 0.07 0.11 -0.55 8.50 8.28 1wmtA19 CYS 33 HA 0.01 -0.03 0.52 -0.75 4.58 4.32 1wmtA19 CYS 33 HB2 0.09 -0.16 0.14 -0.04 2.97 2.99 1wmtA19 CYS 33 HB3 0.04 -0.06 -0.06 -0.04 2.97 2.85 1wmtA19 ASN 34 H -0.10 0.03 0.19 -0.55 8.53 8.10 1wmtA19 ASN 34 HA -0.31 -0.03 0.97 -0.75 4.76 4.64 1wmtA19 ASN 34 HB2 -0.46 0.02 -0.13 -0.04 2.88 2.27 1wmtA19 ASN 34 HB3 -0.34 -0.11 0.24 -0.04 2.79 2.55 1wmtA19 ASN 34 HD21 -0.59 -0.02 -0.03 -0.04 7.03 6.35 1wmtA19 ASN 34 HD22 -0.38 -0.01 -0.01 -0.04 7.74 7.30 1wmtA19 CYS 35 H -0.26 0.45 0.20 -0.55 8.50 8.34 1wmtA19 CYS 35 HA -0.43 0.16 0.86 -0.75 4.58 4.43 1wmtA19 CYS 35 HB2 -0.27 -0.01 0.15 -0.04 2.97 2.80 1wmtA19 CYS 35 HB3 -0.39 -0.11 0.16 -0.04 2.97 2.59 1wmtA19 TYR 36 H 0.14 0.16 0.25 -0.55 8.29 8.30 1wmtA19 TYR 36 HA -0.11 0.18 0.77 -0.75 4.56 4.65 1wmtA19 TYR 36 HB2 -0.10 -0.11 0.01 -0.04 3.06 2.82 1wmtA19 TYR 36 HB3 -0.08 0.06 0.11 -0.04 2.98 3.04 1wmtA19 TYR 36 HD2 -0.09 0.01 0.06 -0.04 7.15 7.09 1wmtA19 TYR 36 HE2 -0.06 0.03 -0.16 -0.04 6.85 6.61 1wmtA19 ASN 37 H -0.13 -0.02 0.17 -0.55 8.53 8.00 1wmtA19 ASN 37 HA -0.15 0.07 0.35 -0.75 4.76 4.28 1wmtA19 ASN 37 HB2 -0.12 -0.13 -0.36 -0.04 2.88 2.22 1wmtA19 ASN 37 HB3 -0.05 0.12 0.07 -0.04 2.79 2.89 1wmtA19 ASN 37 HD21 -0.34 -0.11 -0.02 -0.04 7.03 6.51 1wmtA19 ASN 37 HD22 0.21 0.05 0.02 -0.04 7.74 7.98 1wmtA19 ASN 38 H 0.01 -0.21 -1.33 -0.55 8.53 6.46 1wmtA19 ASN 38 HA -0.06 0.19 0.60 -0.75 4.76 4.73 1wmtA19 ASN 38 HB2 -0.06 -0.00 0.10 -0.04 2.88 2.88 1wmtA19 ASN 38 HB3 -0.01 0.07 0.04 -0.04 2.79 2.85 1wmtA19 ASN 38 HD21 -0.11 0.01 -0.01 -0.04 7.03 6.88 1wmtA19 ASN 38 HD22 -0.22 -0.04 -0.08 -0.04 7.74 7.35 1wmtA19 CYS 39 H -0.17 -0.11 -0.60 -0.55 8.50 7.07 1wmtA19 CYS 39 HA -0.25 0.01 0.30 -0.75 4.58 3.89 1wmtA19 CYS 39 HB2 -0.78 0.10 -0.08 -0.04 2.97 2.16 1wmtA19 CYS 39 HB3 -0.68 0.15 -0.01 -0.04 2.97 2.38 1wmtA19 PRO 40 HA 0.02 0.06 0.35 -0.51 4.44 4.35 1wmtA19 PRO 40 HB2 0.48 -0.02 0.06 -0.04 2.28 2.76 1wmtA19 PRO 40 HB3 0.16 0.01 0.08 -0.04 2.02 2.22 1wmtA19 PRO 40 HG2 0.26 -0.00 0.09 -0.04 2.03 2.33 1wmtA19 PRO 40 HG3 0.06 0.03 0.10 -0.04 2.03 2.19 1wmtA19 PRO 40 HD2 -0.24 0.11 0.19 -0.04 3.68 3.69 1wmtA19 PRO 40 HD3 -0.10 0.12 0.20 -0.04 3.65 3.83 1wmtA19 TRP 41 H -0.00 0.08 -0.25 -0.55 7.97 7.26 1wmtA19 TRP 41 HA 0.02 0.21 0.66 -0.75 4.62 4.76 1wmtA19 TRP 41 HB2 0.02 0.02 0.06 -0.04 3.23 3.29 1wmtA19 TRP 41 HB3 0.02 -0.07 -0.04 -0.04 3.23 3.10 1wmtA19 TRP 41 HD1 0.03 0.02 0.11 -0.04 7.22 7.34 1wmtA19 TRP 41 HE1 0.04 -0.12 -0.50 -0.04 10.20 9.58 1wmtA19 TRP 41 HE3 0.02 -0.06 0.00 -0.04 7.59 7.51 1wmtA19 TRP 41 HZ2 0.06 -0.15 -0.36 -0.04 7.44 6.95 1wmtA19 TRP 41 HZ3 0.03 -0.04 0.01 -0.04 7.13 7.08 1wmtA19 TRP 41 HH2 0.07 -0.12 -0.07 -0.04 7.19 7.03