============================================================================= 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 0.771 -5.527 8.233 -99.200 -91.000 TYR 14 0.840 2.196 1.669 -5.510 -99.200 -91.000 TYR 21 0.840 -2.880 4.974 4.782 -99.200 -91.000 HIS 32 0.900 -4.797 -8.465 5.007 -99.200 -91.000 TYR 36 0.840 6.999 1.515 4.295 -99.200 -91.000 TRP 41 1.040 3.692 12.515 -1.562 -99.200 -91.000 TRP6 41 1.020 4.481 10.523 -2.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmtA16 VAL 1 HA -0.00 -0.12 0.19 -0.75 4.13 3.45 1wmtA16 VAL 1 HB -0.02 -0.03 -0.15 -0.04 2.12 1.88 1wmtA16 VAL 1 HG13 0.05 -0.06 -0.16 -0.04 0.97 0.75 1wmtA16 VAL 1 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.70 1wmtA16 HIS 2 H 0.09 0.12 0.09 -0.55 8.41 8.16 1wmtA16 HIS 2 HA -0.04 0.05 0.70 -0.75 4.63 4.59 1wmtA16 HIS 2 HB2 -0.02 -0.05 0.14 -0.04 3.26 3.30 1wmtA16 HIS 2 HB3 -0.02 -0.01 0.13 -0.04 3.20 3.26 1wmtA16 HIS 2 HD2 -0.01 0.29 -0.06 -0.04 6.97 7.15 1wmtA16 HIS 2 HE1 0.03 -0.08 -0.10 -0.04 7.75 7.55 1wmtA16 THR 3 H 0.12 0.54 0.51 -0.55 8.28 8.90 1wmtA16 THR 3 HA 0.11 0.16 0.84 -0.75 4.39 4.74 1wmtA16 THR 3 HB 0.13 -0.08 0.11 -0.04 4.32 4.44 1wmtA16 THR 3 HG23 0.21 -0.00 -0.17 -0.04 1.22 1.22 1wmtA16 ASN 4 H 0.06 0.14 0.12 -0.55 8.53 8.30 1wmtA16 ASN 4 HA -0.14 0.30 0.85 -0.75 4.76 5.02 1wmtA16 ASN 4 HB2 -0.20 0.03 0.00 -0.04 2.88 2.67 1wmtA16 ASN 4 HB3 -0.04 -0.04 0.12 -0.04 2.79 2.79 1wmtA16 ASN 4 HD21 0.03 -0.04 0.11 -0.04 7.03 7.09 1wmtA16 ASN 4 HD22 0.05 -0.00 0.10 -0.04 7.74 7.85 1wmtA16 ILE 5 H 0.12 0.01 -0.28 -0.55 8.25 7.55 1wmtA16 ILE 5 HA 0.07 0.16 0.53 -0.75 4.18 4.19 1wmtA16 ILE 5 HB 0.04 -0.14 0.09 -0.04 1.89 1.84 1wmtA16 ILE 5 HG12 0.04 0.07 -0.00 -0.04 1.49 1.56 1wmtA16 ILE 5 HG13 0.06 -0.11 0.06 -0.04 1.21 1.18 1wmtA16 ILE 5 HG23 -0.01 0.05 -0.02 -0.04 0.93 0.91 1wmtA16 ILE 5 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.72 1wmtA16 PRO 6 HA -0.07 0.43 0.54 -0.51 4.44 4.83 1wmtA16 PRO 6 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.29 1wmtA16 PRO 6 HB3 0.02 0.08 0.16 -0.04 2.02 2.23 1wmtA16 PRO 6 HG2 0.02 -0.03 0.17 -0.04 2.03 2.14 1wmtA16 PRO 6 HG3 0.04 0.05 0.15 -0.04 2.03 2.23 1wmtA16 PRO 6 HD2 0.03 -0.00 0.24 -0.04 3.68 3.91 1wmtA16 PRO 6 HD3 0.08 0.29 0.38 -0.04 3.65 4.37 1wmtA16 CYS 7 H -0.09 0.39 -0.12 -0.55 8.50 8.13 1wmtA16 CYS 7 HA -0.02 0.15 0.58 -0.75 4.58 4.53 1wmtA16 CYS 7 HB2 0.00 -0.28 0.04 -0.04 2.97 2.69 1wmtA16 CYS 7 HB3 -0.00 0.09 -0.35 -0.04 2.97 2.67 1wmtA16 ARG 8 H -0.00 -0.07 0.10 -0.55 8.46 7.93 1wmtA16 ARG 8 HA -0.02 0.21 0.75 -0.75 4.34 4.52 1wmtA16 ARG 8 HB2 -0.01 0.00 -0.20 -0.04 1.90 1.65 1wmtA16 ARG 8 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.69 1wmtA16 ARG 8 HG2 -0.02 0.09 0.06 -0.04 1.67 1.76 1wmtA16 ARG 8 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 1wmtA16 ARG 8 HD2 -0.01 -0.00 0.14 -0.04 3.22 3.31 1wmtA16 ARG 8 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1wmtA16 GLY 9 H 0.01 -0.02 0.15 -0.55 8.43 8.02 1wmtA16 GLY 9 HA2 0.01 0.27 0.96 -0.51 4.01 4.74 1wmtA16 GLY 9 HA3 0.03 0.09 0.24 -0.51 4.01 3.85 1wmtA16 THR 10 H 0.02 0.32 0.15 -0.55 8.28 8.22 1wmtA16 THR 10 HA 0.06 0.03 0.29 -0.75 4.39 4.02 1wmtA16 THR 10 HB -0.01 0.04 0.21 -0.04 4.32 4.52 1wmtA16 THR 10 HG23 -0.05 0.02 -0.14 -0.04 1.22 1.02 1wmtA16 SER 11 H 0.02 0.13 -0.14 -0.55 8.46 7.93 1wmtA16 SER 11 HA -0.09 0.08 0.32 -0.75 4.49 4.05 1wmtA16 SER 11 HB2 0.01 -0.03 0.11 -0.04 3.95 3.99 1wmtA16 SER 11 HB3 0.07 0.07 0.18 -0.04 3.93 4.20 1wmtA16 ASP 12 H 0.31 0.50 -0.72 -0.55 8.40 7.94 1wmtA16 ASP 12 HA 0.08 0.17 0.67 -0.75 4.63 4.80 1wmtA16 ASP 12 HB2 0.06 -0.06 -0.35 -0.04 2.71 2.32 1wmtA16 ASP 12 HB3 0.04 -0.05 0.04 -0.04 2.70 2.68 1wmtA16 CYS 13 H 0.08 0.45 0.20 -0.55 8.50 8.69 1wmtA16 CYS 13 HA -0.05 0.22 0.68 -0.75 4.58 4.68 1wmtA16 CYS 13 HB2 -0.00 0.08 -0.01 -0.04 2.97 2.99 1wmtA16 CYS 13 HB3 0.03 0.00 -0.02 -0.04 2.97 2.93 1wmtA16 TYR 14 H 0.24 0.25 -0.18 -0.55 8.29 8.05 1wmtA16 TYR 14 HA -0.06 0.10 0.55 -0.75 4.56 4.39 1wmtA16 TYR 14 HB2 -0.01 -0.34 0.11 -0.04 3.06 2.77 1wmtA16 TYR 14 HB3 -0.01 0.24 0.02 -0.04 2.98 3.20 1wmtA16 TYR 14 HD2 0.03 -0.02 0.15 -0.04 7.15 7.27 1wmtA16 TYR 14 HE2 0.06 0.08 -0.16 -0.04 6.85 6.79 1wmtA16 GLU 15 H -0.43 0.22 -0.65 -0.55 8.60 7.19 1wmtA16 GLU 15 HA -0.49 0.05 0.44 -0.75 4.29 3.53 1wmtA16 GLU 15 HB2 -0.26 0.21 0.12 -0.04 2.09 2.11 1wmtA16 GLU 15 HB3 -0.21 0.00 -0.02 -0.04 1.99 1.73 1wmtA16 GLU 15 HG2 -0.84 -0.09 -0.08 -0.04 2.34 1.28 1wmtA16 GLU 15 HG3 -0.43 0.10 -0.01 -0.04 2.34 1.96 1wmtA16 PRO 16 HA -0.12 0.10 0.31 -0.51 4.44 4.22 1wmtA16 PRO 16 HB2 -0.14 0.03 -0.03 -0.04 2.28 2.09 1wmtA16 PRO 16 HB3 -0.09 0.06 0.09 -0.04 2.02 2.04 1wmtA16 PRO 16 HG2 -0.12 0.14 0.10 -0.04 2.03 2.11 1wmtA16 PRO 16 HG3 -0.08 0.00 0.11 -0.04 2.03 2.03 1wmtA16 PRO 16 HD2 -0.19 -0.37 -0.56 -0.04 3.68 2.52 1wmtA16 PRO 16 HD3 -0.13 0.20 0.11 -0.04 3.65 3.79 1wmtA16 CYS 17 H -0.19 0.16 -0.79 -0.55 8.50 7.13 1wmtA16 CYS 17 HA -0.83 0.01 0.53 -0.75 4.58 3.54 1wmtA16 CYS 17 HB2 -0.14 -0.06 0.08 -0.04 2.97 2.81 1wmtA16 CYS 17 HB3 -0.12 0.44 0.08 -0.04 2.97 3.34 1wmtA16 GLU 18 H -0.10 0.28 -0.31 -0.55 8.60 7.92 1wmtA16 GLU 18 HA 0.09 -0.08 0.06 -0.75 4.29 3.61 1wmtA16 GLU 18 HB2 0.05 0.05 0.06 -0.04 2.09 2.21 1wmtA16 GLU 18 HB3 0.31 -0.01 -0.10 -0.04 1.99 2.15 1wmtA16 GLU 18 HG2 0.21 -0.18 -0.07 -0.04 2.34 2.27 1wmtA16 GLU 18 HG3 -0.08 0.21 0.30 -0.04 2.34 2.73 1wmtA16 LYS 19 H -0.04 0.56 -0.02 -0.55 8.42 8.36 1wmtA16 LYS 19 HA 0.04 0.08 0.37 -0.75 4.32 4.06 1wmtA16 LYS 19 HB2 -0.05 -0.01 0.02 -0.04 1.87 1.79 1wmtA16 LYS 19 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 1wmtA16 LYS 19 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1wmtA16 LYS 19 HG3 -0.02 -0.04 0.00 -0.04 1.46 1.36 1wmtA16 LYS 19 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 1wmtA16 LYS 19 HD3 -0.05 -0.03 -0.10 -0.04 1.68 1.47 1wmtA16 LYS 19 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1wmtA16 LYS 19 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1wmtA16 LYS 20 H -0.12 0.16 -0.64 -0.55 8.42 7.27 1wmtA16 LYS 20 HA 0.03 0.12 0.69 -0.75 4.32 4.40 1wmtA16 LYS 20 HB2 -0.51 -0.00 0.31 -0.04 1.87 1.63 1wmtA16 LYS 20 HB3 0.06 -0.05 0.03 -0.04 1.79 1.79 1wmtA16 LYS 20 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1wmtA16 LYS 20 HG3 -0.09 -0.04 0.05 -0.04 1.46 1.33 1wmtA16 LYS 20 HD2 -0.07 -0.07 -0.00 -0.04 1.69 1.51 1wmtA16 LYS 20 HD3 -0.24 -0.06 -0.09 -0.04 1.68 1.25 1wmtA16 LYS 20 HE2 0.17 0.01 -0.02 -0.04 2.99 3.11 1wmtA16 LYS 20 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 1wmtA16 TYR 21 H -0.35 0.12 0.18 -0.55 8.29 7.69 1wmtA16 TYR 21 HA -0.01 0.09 0.49 -0.75 4.56 4.37 1wmtA16 TYR 21 HB2 -0.06 0.04 0.13 -0.04 3.06 3.14 1wmtA16 TYR 21 HB3 -0.05 -0.01 0.17 -0.04 2.98 3.06 1wmtA16 TYR 21 HD2 -0.03 -0.02 -0.14 -0.04 7.15 6.91 1wmtA16 TYR 21 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 1wmtA16 ASN 22 H 0.07 0.07 -0.98 -0.55 8.53 7.14 1wmtA16 ASN 22 HA 0.20 0.23 0.35 -0.75 4.76 4.79 1wmtA16 ASN 22 HB2 0.06 0.17 0.17 -0.04 2.88 3.24 1wmtA16 ASN 22 HB3 0.23 -0.12 0.16 -0.04 2.79 3.02 1wmtA16 ASN 22 HD21 0.13 -0.08 -0.01 -0.04 7.03 7.03 1wmtA16 ASN 22 HD22 0.08 -0.02 -0.03 -0.04 7.74 7.73 1wmtA16 CYS 23 H -0.01 0.45 -0.28 -0.55 8.50 8.11 1wmtA16 CYS 23 HA -0.98 0.06 0.65 -0.75 4.58 3.55 1wmtA16 CYS 23 HB2 -0.10 0.05 -0.10 -0.04 2.97 2.78 1wmtA16 CYS 23 HB3 -0.24 -0.21 -0.07 -0.04 2.97 2.41 1wmtA16 ALA 24 H -0.38 0.14 -0.02 -0.55 8.40 7.60 1wmtA16 ALA 24 HA 0.20 0.20 0.48 -0.75 4.34 4.47 1wmtA16 ALA 24 HB3 0.52 0.04 0.12 -0.04 1.41 2.04 1wmtA16 ARG 25 H 0.20 0.12 0.11 -0.55 8.46 8.33 1wmtA16 ARG 25 HA -0.02 0.04 0.32 -0.75 4.34 3.93 1wmtA16 ARG 25 HB2 0.14 0.13 -0.02 -0.04 1.90 2.11 1wmtA16 ARG 25 HB3 0.10 0.04 0.15 -0.04 1.80 2.05 1wmtA16 ARG 25 HG2 0.09 -0.16 -0.31 -0.04 1.67 1.25 1wmtA16 ARG 25 HG3 0.04 0.08 -0.10 -0.04 1.67 1.65 1wmtA16 ARG 25 HD2 0.01 0.05 0.04 -0.04 3.22 3.27 1wmtA16 ARG 25 HD3 0.04 -0.06 0.04 -0.04 3.22 3.20 1wmtA16 ALA 26 H 0.17 -0.08 -0.21 -0.55 8.40 7.73 1wmtA16 ALA 26 HA -0.16 0.20 0.54 -0.75 4.34 4.18 1wmtA16 ALA 26 HB3 0.03 -0.02 -0.07 -0.04 1.41 1.31 1wmtA16 LYS 27 H -0.12 0.00 -0.02 -0.55 8.42 7.73 1wmtA16 LYS 27 HA -0.01 0.04 0.82 -0.75 4.32 4.42 1wmtA16 LYS 27 HB2 -0.02 0.16 -0.08 -0.04 1.87 1.88 1wmtA16 LYS 27 HB3 -0.10 -0.02 0.09 -0.04 1.79 1.73 1wmtA16 LYS 27 HG2 -0.02 -0.03 -0.16 -0.04 1.46 1.21 1wmtA16 LYS 27 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 1wmtA16 LYS 27 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 1wmtA16 LYS 27 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1wmtA16 LYS 27 HE2 0.12 0.06 -0.05 -0.04 2.99 3.08 1wmtA16 LYS 27 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 1wmtA16 CYS 28 H 0.00 0.02 0.02 -0.55 8.50 8.00 1wmtA16 CYS 28 HA 0.00 0.27 0.46 -0.75 4.58 4.56 1wmtA16 CYS 28 HB2 0.02 -0.06 -0.77 -0.04 2.97 2.12 1wmtA16 CYS 28 HB3 0.01 -0.01 -0.29 -0.04 2.97 2.64 1wmtA16 MET 29 H -0.03 0.51 0.16 -0.55 8.47 8.56 1wmtA16 MET 29 HA 0.01 0.07 0.81 -0.75 4.52 4.67 1wmtA16 MET 29 HB2 -0.12 0.04 -0.05 -0.04 2.15 1.98 1wmtA16 MET 29 HB3 0.02 0.04 -0.10 -0.04 2.03 1.94 1wmtA16 MET 29 HG2 -0.01 -0.00 -0.11 -0.04 2.63 2.47 1wmtA16 MET 29 HG3 -0.03 0.01 -0.08 -0.04 2.56 2.41 1wmtA16 MET 29 HE3 0.03 -0.05 0.10 -0.04 2.10 2.14 1wmtA16 ASN 30 H 0.05 0.11 0.11 -0.55 8.53 8.26 1wmtA16 ASN 30 HA 0.06 -0.01 0.36 -0.75 4.76 4.42 1wmtA16 ASN 30 HB2 0.19 0.03 0.10 -0.04 2.88 3.16 1wmtA16 ASN 30 HB3 0.14 -0.04 0.02 -0.04 2.79 2.87 1wmtA16 ASN 30 HD21 0.55 0.04 -0.02 -0.04 7.03 7.55 1wmtA16 ASN 30 HD22 0.69 -0.04 0.11 -0.04 7.74 8.45 1wmtA16 ARG 31 H -0.04 0.05 -0.09 -0.55 8.46 7.82 1wmtA16 ARG 31 HA -0.15 0.14 0.26 -0.75 4.34 3.83 1wmtA16 ARG 31 HB2 -0.34 -0.02 0.22 -0.04 1.90 1.72 1wmtA16 ARG 31 HB3 -0.14 -0.05 0.08 -0.04 1.80 1.65 1wmtA16 ARG 31 HG2 -0.40 0.49 -0.72 -0.04 1.67 0.99 1wmtA16 ARG 31 HG3 -0.23 -0.02 -0.08 -0.04 1.67 1.30 1wmtA16 ARG 31 HD2 -0.01 0.00 -0.08 -0.04 3.22 3.09 1wmtA16 ARG 31 HD3 -0.04 -0.06 -0.12 -0.04 3.22 2.96 1wmtA16 HIS 32 H -0.01 0.11 -1.17 -0.55 8.41 6.79 1wmtA16 HIS 32 HA 0.04 0.46 0.70 -0.75 4.63 5.07 1wmtA16 HIS 32 HB2 0.19 0.08 0.08 -0.04 3.26 3.58 1wmtA16 HIS 32 HB3 0.11 -0.01 0.20 -0.04 3.20 3.46 1wmtA16 HIS 32 HD2 0.03 0.04 -0.42 -0.04 6.97 6.57 1wmtA16 HIS 32 HE1 0.01 -0.14 -0.07 -0.04 7.75 7.50 1wmtA16 CYS 33 H 0.14 0.11 0.12 -0.55 8.50 8.32 1wmtA16 CYS 33 HA 0.00 0.06 0.54 -0.75 4.58 4.44 1wmtA16 CYS 33 HB2 0.03 -0.02 0.10 -0.04 2.97 3.03 1wmtA16 CYS 33 HB3 -0.01 -0.06 -0.07 -0.04 2.97 2.79 1wmtA16 ASN 34 H -0.10 0.01 0.26 -0.55 8.53 8.16 1wmtA16 ASN 34 HA -0.22 0.11 1.02 -0.75 4.76 4.93 1wmtA16 ASN 34 HB2 -0.38 0.05 -0.08 -0.04 2.88 2.43 1wmtA16 ASN 34 HB3 -0.26 -0.10 0.25 -0.04 2.79 2.65 1wmtA16 ASN 34 HD21 -0.72 -0.01 -0.04 -0.04 7.03 6.22 1wmtA16 ASN 34 HD22 -0.43 -0.02 -0.03 -0.04 7.74 7.22 1wmtA16 CYS 35 H -0.15 0.32 0.18 -0.55 8.50 8.30 1wmtA16 CYS 35 HA -0.75 0.26 0.89 -0.75 4.58 4.22 1wmtA16 CYS 35 HB2 0.01 -0.05 0.11 -0.04 2.97 2.99 1wmtA16 CYS 35 HB3 -0.08 0.14 0.02 -0.04 2.97 3.01 1wmtA16 TYR 36 H 0.01 0.07 0.16 -0.55 8.29 7.98 1wmtA16 TYR 36 HA -0.01 0.13 0.69 -0.75 4.56 4.62 1wmtA16 TYR 36 HB2 -0.03 -0.02 -0.01 -0.04 3.06 2.95 1wmtA16 TYR 36 HB3 -0.02 0.04 0.09 -0.04 2.98 3.05 1wmtA16 TYR 36 HD2 -0.03 -0.06 -0.06 -0.04 7.15 6.96 1wmtA16 TYR 36 HE2 -0.03 0.37 0.08 -0.04 6.85 7.23 1wmtA16 ASN 37 H 0.09 -0.03 0.14 -0.55 8.53 8.18 1wmtA16 ASN 37 HA -0.02 0.07 0.32 -0.75 4.76 4.37 1wmtA16 ASN 37 HB2 -0.01 0.22 -0.10 -0.04 2.88 2.95 1wmtA16 ASN 37 HB3 -0.04 0.08 0.19 -0.04 2.79 2.98 1wmtA16 ASN 37 HD21 -0.09 0.06 -0.18 -0.04 7.03 6.78 1wmtA16 ASN 37 HD22 -0.27 -0.03 -0.11 -0.04 7.74 7.29 1wmtA16 ASN 38 H 0.09 -0.10 -0.60 -0.55 8.53 7.38 1wmtA16 ASN 38 HA -0.06 0.25 0.64 -0.75 4.76 4.84 1wmtA16 ASN 38 HB2 -0.07 0.01 0.09 -0.04 2.88 2.86 1wmtA16 ASN 38 HB3 -0.02 0.07 -0.07 -0.04 2.79 2.73 1wmtA16 ASN 38 HD21 -0.21 0.02 -0.03 -0.04 7.03 6.77 1wmtA16 ASN 38 HD22 -0.39 -0.01 -0.07 -0.04 7.74 7.22 1wmtA16 CYS 39 H -0.27 -0.00 -0.52 -0.55 8.50 7.16 1wmtA16 CYS 39 HA -0.23 0.01 0.28 -0.75 4.58 3.89 1wmtA16 CYS 39 HB2 -2.09 -0.10 -0.01 -0.04 2.97 0.73 1wmtA16 CYS 39 HB3 -0.77 -0.12 -0.01 -0.04 2.97 2.03 1wmtA16 PRO 40 HA 0.12 0.09 0.32 -0.51 4.44 4.47 1wmtA16 PRO 40 HB2 0.36 -0.19 0.14 -0.04 2.28 2.55 1wmtA16 PRO 40 HB3 0.16 0.05 0.08 -0.04 2.02 2.26 1wmtA16 PRO 40 HG2 0.22 -0.02 0.08 -0.04 2.03 2.27 1wmtA16 PRO 40 HG3 0.10 0.08 0.10 -0.04 2.03 2.27 1wmtA16 PRO 40 HD2 0.23 -0.03 0.16 -0.04 3.68 3.99 1wmtA16 PRO 40 HD3 0.04 0.24 0.20 -0.04 3.65 4.08 1wmtA16 TRP 41 H 1.04 -0.00 -0.13 -0.55 7.97 8.33 1wmtA16 TRP 41 HA 0.02 -0.02 0.15 -0.75 4.62 4.01 1wmtA16 TRP 41 HB2 0.03 0.34 -0.43 -0.04 3.23 3.12 1wmtA16 TRP 41 HB3 0.02 -0.02 0.06 -0.04 3.23 3.25 1wmtA16 TRP 41 HD1 0.03 -0.01 0.03 -0.04 7.22 7.23 1wmtA16 TRP 41 HE1 0.03 -0.00 -0.01 -0.04 10.20 10.18 1wmtA16 TRP 41 HE3 0.03 -0.14 -0.14 -0.04 7.59 7.30 1wmtA16 TRP 41 HZ2 0.05 -0.02 -0.14 -0.04 7.44 7.28 1wmtA16 TRP 41 HZ3 0.05 0.00 -0.02 -0.04 7.13 7.12 1wmtA16 TRP 41 HH2 0.08 -0.07 -0.01 -0.04 7.19 7.15