============================================================================= 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 0.425 -5.041 8.391 -99.200 -91.000 TYR 14 0.840 1.944 1.640 -6.073 -99.200 -91.000 TYR 21 0.840 -2.412 5.219 4.849 -99.200 -91.000 HIS 32 0.900 -4.585 -8.788 4.738 -99.200 -91.000 TYR 36 0.840 6.828 1.388 3.961 -99.200 -91.000 TRP 41 1.040 4.352 13.279 0.007 -99.200 -91.000 TRP6 41 1.020 4.837 11.740 -1.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmtA17 VAL 1 HA -0.13 -0.07 0.11 -0.75 4.13 3.28 1wmtA17 VAL 1 HB -0.34 -0.04 -0.36 -0.04 2.12 1.33 1wmtA17 VAL 1 HG13 -0.67 -0.08 -0.10 -0.04 0.97 0.08 1wmtA17 VAL 1 HG23 -0.33 0.02 -0.13 -0.04 0.95 0.46 1wmtA17 HIS 2 H 0.01 0.14 0.05 -0.55 8.41 8.06 1wmtA17 HIS 2 HA -0.12 0.05 0.68 -0.75 4.63 4.49 1wmtA17 HIS 2 HB2 -0.08 -0.02 0.13 -0.04 3.26 3.25 1wmtA17 HIS 2 HB3 -0.06 -0.02 0.20 -0.04 3.20 3.27 1wmtA17 HIS 2 HD2 -0.04 -0.04 -0.01 -0.04 6.97 6.83 1wmtA17 HIS 2 HE1 0.01 0.07 -0.07 -0.04 7.75 7.71 1wmtA17 THR 3 H 0.14 0.25 0.36 -0.55 8.28 8.48 1wmtA17 THR 3 HA 0.01 0.13 0.67 -0.75 4.39 4.44 1wmtA17 THR 3 HB 0.12 -0.05 0.12 -0.04 4.32 4.46 1wmtA17 THR 3 HG23 0.13 -0.01 -0.11 -0.04 1.22 1.18 1wmtA17 ASN 4 H 0.02 0.13 0.11 -0.55 8.53 8.24 1wmtA17 ASN 4 HA -0.06 0.29 0.86 -0.75 4.76 5.11 1wmtA17 ASN 4 HB2 -0.23 0.06 0.05 -0.04 2.88 2.72 1wmtA17 ASN 4 HB3 -0.07 -0.05 0.09 -0.04 2.79 2.72 1wmtA17 ASN 4 HD21 -0.28 0.05 0.08 -0.04 7.03 6.83 1wmtA17 ASN 4 HD22 0.03 -0.02 0.09 -0.04 7.74 7.81 1wmtA17 ILE 5 H 0.12 0.01 -0.20 -0.55 8.25 7.63 1wmtA17 ILE 5 HA 0.08 0.18 0.56 -0.75 4.18 4.24 1wmtA17 ILE 5 HB 0.08 -0.14 0.11 -0.04 1.89 1.89 1wmtA17 ILE 5 HG12 0.06 0.08 0.00 -0.04 1.49 1.60 1wmtA17 ILE 5 HG13 0.10 -0.12 0.08 -0.04 1.21 1.23 1wmtA17 ILE 5 HG23 0.03 0.04 -0.02 -0.04 0.93 0.94 1wmtA17 ILE 5 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 1wmtA17 PRO 6 HA -0.27 0.58 0.61 -0.51 4.44 4.86 1wmtA17 PRO 6 HB2 -0.05 -0.03 0.09 -0.04 2.28 2.26 1wmtA17 PRO 6 HB3 -0.06 0.08 0.16 -0.04 2.02 2.16 1wmtA17 PRO 6 HG2 0.00 -0.03 0.17 -0.04 2.03 2.13 1wmtA17 PRO 6 HG3 0.03 0.05 0.16 -0.04 2.03 2.22 1wmtA17 PRO 6 HD2 0.03 0.00 0.24 -0.04 3.68 3.91 1wmtA17 PRO 6 HD3 0.07 0.30 0.40 -0.04 3.65 4.38 1wmtA17 CYS 7 H -0.15 0.33 -0.29 -0.55 8.50 7.85 1wmtA17 CYS 7 HA -0.02 0.20 0.67 -0.75 4.58 4.66 1wmtA17 CYS 7 HB2 0.01 -0.17 0.04 -0.04 2.97 2.81 1wmtA17 CYS 7 HB3 0.01 0.06 -0.34 -0.04 2.97 2.66 1wmtA17 ARG 8 H 0.00 -0.04 0.09 -0.55 8.46 7.96 1wmtA17 ARG 8 HA -0.02 0.20 0.79 -0.75 4.34 4.56 1wmtA17 ARG 8 HB2 -0.01 0.06 0.04 -0.04 1.90 1.95 1wmtA17 ARG 8 HB3 -0.01 0.02 -0.18 -0.04 1.80 1.59 1wmtA17 ARG 8 HG2 0.01 -0.11 -0.07 -0.04 1.67 1.46 1wmtA17 ARG 8 HG3 0.01 0.02 -0.17 -0.04 1.67 1.49 1wmtA17 ARG 8 HD2 0.01 0.02 -0.06 -0.04 3.22 3.16 1wmtA17 ARG 8 HD3 0.00 0.06 -0.06 -0.04 3.22 3.18 1wmtA17 GLY 9 H 0.02 0.01 0.15 -0.55 8.43 8.07 1wmtA17 GLY 9 HA2 0.02 0.27 0.85 -0.51 4.01 4.63 1wmtA17 GLY 9 HA3 0.03 0.09 0.23 -0.51 4.01 3.85 1wmtA17 THR 10 H 0.03 0.30 0.16 -0.55 8.28 8.23 1wmtA17 THR 10 HA 0.08 0.05 0.31 -0.75 4.39 4.08 1wmtA17 THR 10 HB 0.02 0.05 0.19 -0.04 4.32 4.54 1wmtA17 THR 10 HG23 0.01 0.02 -0.31 -0.04 1.22 0.90 1wmtA17 SER 11 H 0.05 0.15 -0.11 -0.55 8.46 8.00 1wmtA17 SER 11 HA 0.04 0.07 0.32 -0.75 4.49 4.17 1wmtA17 SER 11 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1wmtA17 SER 11 HB3 0.07 0.03 0.11 -0.04 3.93 4.10 1wmtA17 ASP 12 H 0.31 0.62 -0.41 -0.55 8.40 8.36 1wmtA17 ASP 12 HA 0.07 0.14 0.53 -0.75 4.63 4.61 1wmtA17 ASP 12 HB2 0.08 -0.04 -0.50 -0.04 2.71 2.20 1wmtA17 ASP 12 HB3 0.05 -0.04 -0.05 -0.04 2.70 2.61 1wmtA17 CYS 13 H 0.13 0.35 0.21 -0.55 8.50 8.64 1wmtA17 CYS 13 HA 0.02 0.20 0.58 -0.75 4.58 4.63 1wmtA17 CYS 13 HB2 0.05 -0.01 -0.01 -0.04 2.97 2.96 1wmtA17 CYS 13 HB3 0.09 -0.04 -0.11 -0.04 2.97 2.88 1wmtA17 TYR 14 H 0.32 0.30 -0.04 -0.55 8.29 8.32 1wmtA17 TYR 14 HA 0.05 0.06 0.53 -0.75 4.56 4.46 1wmtA17 TYR 14 HB2 0.06 -0.31 0.06 -0.04 3.06 2.84 1wmtA17 TYR 14 HB3 0.05 0.18 -0.01 -0.04 2.98 3.16 1wmtA17 TYR 14 HD2 0.05 -0.08 0.11 -0.04 7.15 7.20 1wmtA17 TYR 14 HE2 0.05 0.10 -0.15 -0.04 6.85 6.81 1wmtA17 GLU 15 H -0.24 0.23 -0.77 -0.55 8.60 7.27 1wmtA17 GLU 15 HA -0.41 0.07 0.44 -0.75 4.29 3.63 1wmtA17 GLU 15 HB2 -0.19 0.25 0.12 -0.04 2.09 2.23 1wmtA17 GLU 15 HB3 -0.14 0.02 -0.03 -0.04 1.99 1.80 1wmtA17 GLU 15 HG2 -0.18 0.07 0.02 -0.04 2.34 2.21 1wmtA17 GLU 15 HG3 -0.24 -0.01 0.02 -0.04 2.34 2.07 1wmtA17 PRO 16 HA -0.06 0.13 0.34 -0.51 4.44 4.34 1wmtA17 PRO 16 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1wmtA17 PRO 16 HB3 -0.03 0.09 0.09 -0.04 2.02 2.12 1wmtA17 PRO 16 HG2 0.03 0.11 0.15 -0.04 2.03 2.29 1wmtA17 PRO 16 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 1wmtA17 PRO 16 HD2 -0.07 -0.31 -0.46 -0.04 3.68 2.81 1wmtA17 PRO 16 HD3 -0.06 0.21 0.12 -0.04 3.65 3.88 1wmtA17 CYS 17 H 0.04 0.21 -0.54 -0.55 8.50 7.67 1wmtA17 CYS 17 HA 0.15 0.06 0.50 -0.75 4.58 4.55 1wmtA17 CYS 17 HB2 0.19 0.09 0.08 -0.04 2.97 3.29 1wmtA17 CYS 17 HB3 0.28 -0.04 0.07 -0.04 2.97 3.24 1wmtA17 GLU 18 H 0.04 0.41 -0.28 -0.55 8.60 8.22 1wmtA17 GLU 18 HA 0.17 -0.21 0.48 -0.75 4.29 3.98 1wmtA17 GLU 18 HB2 0.04 0.11 0.09 -0.04 2.09 2.28 1wmtA17 GLU 18 HB3 0.17 0.03 0.00 -0.04 1.99 2.15 1wmtA17 GLU 18 HG2 0.18 -0.23 0.18 -0.04 2.34 2.43 1wmtA17 GLU 18 HG3 -0.07 0.12 0.46 -0.04 2.34 2.81 1wmtA17 LYS 19 H -0.01 0.54 0.03 -0.55 8.42 8.42 1wmtA17 LYS 19 HA 0.01 0.10 0.42 -0.75 4.32 4.10 1wmtA17 LYS 19 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.82 1wmtA17 LYS 19 HB3 -0.03 0.02 0.07 -0.04 1.79 1.80 1wmtA17 LYS 19 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 1wmtA17 LYS 19 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 1wmtA17 LYS 19 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.51 1wmtA17 LYS 19 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1wmtA17 LYS 19 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1wmtA17 LYS 19 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1wmtA17 LYS 20 H -0.11 0.03 -0.73 -0.55 8.42 7.06 1wmtA17 LYS 20 HA -0.22 0.16 0.76 -0.75 4.32 4.27 1wmtA17 LYS 20 HB2 -0.40 0.73 0.30 -0.04 1.87 2.45 1wmtA17 LYS 20 HB3 -1.54 -0.16 0.14 -0.04 1.79 0.19 1wmtA17 LYS 20 HG2 -0.51 -0.06 -0.02 -0.04 1.46 0.84 1wmtA17 LYS 20 HG3 -0.29 0.05 0.04 -0.04 1.46 1.22 1wmtA17 LYS 20 HD2 -0.13 0.01 -0.02 -0.04 1.69 1.51 1wmtA17 LYS 20 HD3 -0.16 0.05 0.01 -0.04 1.68 1.54 1wmtA17 LYS 20 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 1wmtA17 LYS 20 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.81 1wmtA17 TYR 21 H -0.51 0.09 0.21 -0.55 8.29 7.52 1wmtA17 TYR 21 HA 0.03 0.14 0.51 -0.75 4.56 4.49 1wmtA17 TYR 21 HB2 -0.00 -0.10 0.12 -0.04 3.06 3.04 1wmtA17 TYR 21 HB3 -0.01 0.01 0.15 -0.04 2.98 3.09 1wmtA17 TYR 21 HD2 0.00 -0.01 0.07 -0.04 7.15 7.17 1wmtA17 TYR 21 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 1wmtA17 ASN 22 H 0.08 0.10 -0.60 -0.55 8.53 7.56 1wmtA17 ASN 22 HA 0.25 0.29 0.43 -0.75 4.76 4.98 1wmtA17 ASN 22 HB2 0.18 0.04 -0.37 -0.04 2.88 2.69 1wmtA17 ASN 22 HB3 0.40 0.02 0.22 -0.04 2.79 3.39 1wmtA17 ASN 22 HD21 0.14 0.32 0.06 -0.04 7.03 7.52 1wmtA17 ASN 22 HD22 0.10 -0.10 -0.01 -0.04 7.74 7.69 1wmtA17 CYS 23 H 0.15 0.01 -0.11 -0.55 8.50 8.00 1wmtA17 CYS 23 HA -0.92 0.20 0.79 -0.75 4.58 3.89 1wmtA17 CYS 23 HB2 -0.03 -0.08 -0.07 -0.04 2.97 2.74 1wmtA17 CYS 23 HB3 -0.25 -0.02 -0.06 -0.04 2.97 2.60 1wmtA17 ALA 24 H 0.14 -0.06 -0.24 -0.55 8.40 7.69 1wmtA17 ALA 24 HA 0.27 0.03 0.26 -0.75 4.34 4.14 1wmtA17 ALA 24 HB3 0.33 0.07 0.01 -0.04 1.41 1.78 1wmtA17 ARG 25 H 0.20 0.11 0.16 -0.55 8.46 8.38 1wmtA17 ARG 25 HA -0.06 0.00 0.36 -0.75 4.34 3.89 1wmtA17 ARG 25 HB2 -0.02 0.03 0.19 -0.04 1.90 2.07 1wmtA17 ARG 25 HB3 -0.04 -0.00 0.13 -0.04 1.80 1.85 1wmtA17 ARG 25 HG2 -0.03 0.23 -0.67 -0.04 1.67 1.16 1wmtA17 ARG 25 HG3 -0.06 0.00 -0.04 -0.04 1.67 1.53 1wmtA17 ARG 25 HD2 0.12 -0.19 0.13 -0.04 3.22 3.24 1wmtA17 ARG 25 HD3 0.14 0.06 0.03 -0.04 3.22 3.40 1wmtA17 ALA 26 H 0.19 -0.12 -0.31 -0.55 8.40 7.61 1wmtA17 ALA 26 HA 0.16 0.22 0.63 -0.75 4.34 4.60 1wmtA17 ALA 26 HB3 0.13 -0.06 -0.09 -0.04 1.41 1.35 1wmtA17 LYS 27 H -0.05 0.22 0.01 -0.55 8.42 8.05 1wmtA17 LYS 27 HA 0.04 0.04 0.78 -0.75 4.32 4.43 1wmtA17 LYS 27 HB2 0.13 0.09 -0.16 -0.04 1.87 1.89 1wmtA17 LYS 27 HB3 -0.08 0.06 0.10 -0.04 1.79 1.84 1wmtA17 LYS 27 HG2 -0.01 0.00 -0.27 -0.04 1.46 1.14 1wmtA17 LYS 27 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 1wmtA17 LYS 27 HD2 0.05 -0.00 -0.04 -0.04 1.69 1.66 1wmtA17 LYS 27 HD3 0.08 0.05 -0.06 -0.04 1.68 1.71 1wmtA17 LYS 27 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1wmtA17 LYS 27 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1wmtA17 CYS 28 H 0.03 0.06 0.08 -0.55 8.50 8.12 1wmtA17 CYS 28 HA 0.04 0.29 0.65 -0.75 4.58 4.81 1wmtA17 CYS 28 HB2 0.04 -0.22 -0.10 -0.04 2.97 2.65 1wmtA17 CYS 28 HB3 0.02 0.09 -0.29 -0.04 2.97 2.75 1wmtA17 MET 29 H 0.05 0.58 0.11 -0.55 8.47 8.66 1wmtA17 MET 29 HA 0.01 0.08 0.81 -0.75 4.52 4.66 1wmtA17 MET 29 HB2 -0.12 0.02 -0.09 -0.04 2.15 1.92 1wmtA17 MET 29 HB3 -0.02 0.07 -0.09 -0.04 2.03 1.95 1wmtA17 MET 29 HG2 -0.04 -0.02 -0.02 -0.04 2.63 2.52 1wmtA17 MET 29 HG3 -0.05 -0.02 -0.08 -0.04 2.56 2.37 1wmtA17 MET 29 HE3 -0.18 0.01 -0.06 -0.04 2.10 1.83 1wmtA17 ASN 30 H 0.04 0.14 0.09 -0.55 8.53 8.25 1wmtA17 ASN 30 HA 0.06 -0.00 0.33 -0.75 4.76 4.39 1wmtA17 ASN 30 HB2 0.17 0.03 0.08 -0.04 2.88 3.12 1wmtA17 ASN 30 HB3 0.09 -0.03 0.02 -0.04 2.79 2.84 1wmtA17 ASN 30 HD21 0.28 0.06 -0.28 -0.04 7.03 7.05 1wmtA17 ASN 30 HD22 0.11 -0.34 -0.86 -0.04 7.74 6.61 1wmtA17 ARG 31 H -0.01 0.06 -0.19 -0.55 8.46 7.77 1wmtA17 ARG 31 HA -0.11 0.05 0.09 -0.75 4.34 3.62 1wmtA17 ARG 31 HB2 -0.25 -0.01 0.23 -0.04 1.90 1.84 1wmtA17 ARG 31 HB3 -0.10 -0.05 0.04 -0.04 1.80 1.65 1wmtA17 ARG 31 HG2 -0.03 -0.19 -0.82 -0.04 1.67 0.59 1wmtA17 ARG 31 HG3 -0.71 0.19 -0.01 -0.04 1.67 1.09 1wmtA17 ARG 31 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.07 1wmtA17 ARG 31 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.05 1wmtA17 HIS 32 H 0.02 0.04 -0.77 -0.55 8.41 7.15 1wmtA17 HIS 32 HA 0.04 0.60 0.72 -0.75 4.63 5.23 1wmtA17 HIS 32 HB2 0.13 0.18 0.01 -0.04 3.26 3.54 1wmtA17 HIS 32 HB3 0.07 -0.01 0.09 -0.04 3.20 3.31 1wmtA17 HIS 32 HD2 0.01 0.02 -0.49 -0.04 6.97 6.46 1wmtA17 HIS 32 HE1 0.01 -0.14 -0.03 -0.04 7.75 7.55 1wmtA17 CYS 33 H 0.16 0.10 0.13 -0.55 8.50 8.34 1wmtA17 CYS 33 HA 0.07 0.01 0.57 -0.75 4.58 4.47 1wmtA17 CYS 33 HB2 0.10 -0.06 0.15 -0.04 2.97 3.11 1wmtA17 CYS 33 HB3 0.10 -0.06 -0.05 -0.04 2.97 2.92 1wmtA17 ASN 34 H 0.00 0.07 0.19 -0.55 8.53 8.24 1wmtA17 ASN 34 HA -0.05 0.04 0.99 -0.75 4.76 4.99 1wmtA17 ASN 34 HB2 -0.12 -0.00 -0.17 -0.04 2.88 2.54 1wmtA17 ASN 34 HB3 -0.20 -0.11 0.22 -0.04 2.79 2.66 1wmtA17 ASN 34 HD21 -0.25 -0.06 -0.13 -0.04 7.03 6.54 1wmtA17 ASN 34 HD22 -0.39 0.20 -0.35 -0.04 7.74 7.15 1wmtA17 CYS 35 H -0.18 0.30 0.19 -0.55 8.50 8.27 1wmtA17 CYS 35 HA -0.49 0.18 0.82 -0.75 4.58 4.34 1wmtA17 CYS 35 HB2 -0.19 -0.12 0.15 -0.04 2.97 2.77 1wmtA17 CYS 35 HB3 0.03 0.06 0.10 -0.04 2.97 3.12 1wmtA17 TYR 36 H 0.03 0.06 0.15 -0.55 8.29 7.99 1wmtA17 TYR 36 HA -0.11 0.18 0.80 -0.75 4.56 4.68 1wmtA17 TYR 36 HB2 -0.10 -0.03 -0.09 -0.04 3.06 2.80 1wmtA17 TYR 36 HB3 -0.08 0.05 0.04 -0.04 2.98 2.95 1wmtA17 TYR 36 HD2 -0.07 -0.03 -0.04 -0.04 7.15 6.97 1wmtA17 TYR 36 HE2 -0.05 0.29 0.13 -0.04 6.85 7.19 1wmtA17 ASN 37 H -0.08 -0.11 0.10 -0.55 8.53 7.90 1wmtA17 ASN 37 HA -0.08 0.01 0.32 -0.75 4.76 4.25 1wmtA17 ASN 37 HB2 -0.23 -0.13 -0.33 -0.04 2.88 2.14 1wmtA17 ASN 37 HB3 -0.08 0.14 0.23 -0.04 2.79 3.04 1wmtA17 ASN 37 HD21 0.07 0.04 0.05 -0.04 7.03 7.15 1wmtA17 ASN 37 HD22 -0.02 0.04 0.10 -0.04 7.74 7.83 1wmtA17 ASN 38 H -0.08 -0.06 -0.29 -0.55 8.53 7.56 1wmtA17 ASN 38 HA -0.11 0.18 0.54 -0.75 4.76 4.61 1wmtA17 ASN 38 HB2 -0.06 0.02 0.10 -0.04 2.88 2.89 1wmtA17 ASN 38 HB3 -0.04 0.14 -0.31 -0.04 2.79 2.55 1wmtA17 ASN 38 HD21 -0.09 0.05 0.06 -0.04 7.03 7.01 1wmtA17 ASN 38 HD22 -0.15 -0.04 -0.02 -0.04 7.74 7.49 1wmtA17 CYS 39 H -0.43 0.05 -0.02 -0.55 8.50 7.56 1wmtA17 CYS 39 HA -0.37 0.08 0.37 -0.75 4.58 3.91 1wmtA17 CYS 39 HB2 -2.12 -0.04 0.10 -0.04 2.97 0.86 1wmtA17 CYS 39 HB3 -0.99 0.05 0.21 -0.04 2.97 2.20 1wmtA17 PRO 40 HA 0.04 0.07 0.35 -0.51 4.44 4.39 1wmtA17 PRO 40 HB2 0.32 0.01 0.02 -0.04 2.28 2.60 1wmtA17 PRO 40 HB3 0.11 0.03 0.08 -0.04 2.02 2.20 1wmtA17 PRO 40 HG2 0.16 0.01 0.09 -0.04 2.03 2.25 1wmtA17 PRO 40 HG3 0.02 0.04 0.10 -0.04 2.03 2.16 1wmtA17 PRO 40 HD2 -0.20 0.09 0.21 -0.04 3.68 3.74 1wmtA17 PRO 40 HD3 -0.15 0.14 0.21 -0.04 3.65 3.81 1wmtA17 TRP 41 H 1.16 0.00 -0.27 -0.55 7.97 8.32 1wmtA17 TRP 41 HA 0.02 -0.00 0.11 -0.75 4.62 3.99 1wmtA17 TRP 41 HB2 0.02 0.15 -0.28 -0.04 3.23 3.08 1wmtA17 TRP 41 HB3 0.02 -0.01 0.01 -0.04 3.23 3.22 1wmtA17 TRP 41 HD1 0.03 -0.02 0.01 -0.04 7.22 7.20 1wmtA17 TRP 41 HE1 0.05 0.19 0.19 -0.04 10.20 10.59 1wmtA17 TRP 41 HE3 0.02 0.00 0.05 -0.04 7.59 7.62 1wmtA17 TRP 41 HZ2 0.06 -0.08 -0.36 -0.04 7.44 7.02 1wmtA17 TRP 41 HZ3 0.03 -0.03 0.01 -0.04 7.13 7.10 1wmtA17 TRP 41 HH2 0.06 -0.07 -0.12 -0.04 7.19 7.01