============================================================================= 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 0.483 -5.257 7.999 -99.200 -91.000 TYR 14 0.840 2.045 1.818 -5.895 -99.200 -91.000 TYR 21 0.840 -2.487 4.972 4.467 -99.200 -91.000 HIS 32 0.900 -4.699 -8.826 4.329 -99.200 -91.000 TYR 36 0.840 6.904 2.386 3.867 -99.200 -91.000 TRP 41 1.040 4.428 13.898 0.176 -99.200 -91.000 TRP6 41 1.020 4.991 12.452 -1.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmtA8 VAL 1 HA 0.03 -0.09 0.18 -0.75 4.13 3.49 1wmtA8 VAL 1 HB -0.08 -0.01 -0.15 -0.04 2.12 1.84 1wmtA8 VAL 1 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.61 1wmtA8 VAL 1 HG23 -0.17 0.00 -0.15 -0.04 0.95 0.59 1wmtA8 HIS 2 H 0.14 0.11 0.09 -0.55 8.41 8.21 1wmtA8 HIS 2 HA 0.06 0.06 0.67 -0.75 4.63 4.66 1wmtA8 HIS 2 HB2 0.03 -0.04 0.13 -0.04 3.26 3.35 1wmtA8 HIS 2 HB3 0.01 -0.01 0.08 -0.04 3.20 3.24 1wmtA8 HIS 2 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 1wmtA8 HIS 2 HE1 0.03 0.10 -0.06 -0.04 7.75 7.78 1wmtA8 THR 3 H -0.04 0.63 0.45 -0.55 8.28 8.77 1wmtA8 THR 3 HA 0.13 0.16 0.88 -0.75 4.39 4.81 1wmtA8 THR 3 HB 0.12 -0.06 0.10 -0.04 4.32 4.44 1wmtA8 THR 3 HG23 0.21 0.03 -0.24 -0.04 1.22 1.18 1wmtA8 ASN 4 H 0.09 0.15 0.12 -0.55 8.53 8.35 1wmtA8 ASN 4 HA 0.02 0.28 0.80 -0.75 4.76 5.11 1wmtA8 ASN 4 HB2 -0.08 0.04 0.06 -0.04 2.88 2.87 1wmtA8 ASN 4 HB3 0.02 -0.04 0.11 -0.04 2.79 2.84 1wmtA8 ASN 4 HD21 -0.13 0.03 0.07 -0.04 7.03 6.96 1wmtA8 ASN 4 HD22 0.03 -0.02 0.08 -0.04 7.74 7.79 1wmtA8 ILE 5 H 0.13 -0.01 -0.39 -0.55 8.25 7.43 1wmtA8 ILE 5 HA 0.08 0.14 0.50 -0.75 4.18 4.15 1wmtA8 ILE 5 HB 0.03 -0.18 0.11 -0.04 1.89 1.81 1wmtA8 ILE 5 HG12 0.04 0.07 0.01 -0.04 1.49 1.57 1wmtA8 ILE 5 HG13 0.07 -0.11 0.05 -0.04 1.21 1.18 1wmtA8 ILE 5 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.87 1wmtA8 ILE 5 HD13 -0.05 0.01 -0.02 -0.04 0.88 0.78 1wmtA8 PRO 6 HA -0.31 0.46 0.66 -0.51 4.44 4.73 1wmtA8 PRO 6 HB2 -0.06 -0.02 0.08 -0.04 2.28 2.24 1wmtA8 PRO 6 HB3 -0.02 0.07 0.16 -0.04 2.02 2.18 1wmtA8 PRO 6 HG2 -0.01 -0.02 0.17 -0.04 2.03 2.13 1wmtA8 PRO 6 HG3 0.03 0.04 0.15 -0.04 2.03 2.20 1wmtA8 PRO 6 HD2 0.02 0.01 0.23 -0.04 3.68 3.89 1wmtA8 PRO 6 HD3 0.07 0.23 0.34 -0.04 3.65 4.25 1wmtA8 CYS 7 H -0.23 0.57 -0.27 -0.55 8.50 8.02 1wmtA8 CYS 7 HA -0.05 0.17 0.59 -0.75 4.58 4.53 1wmtA8 CYS 7 HB2 -0.02 -0.28 0.01 -0.04 2.97 2.63 1wmtA8 CYS 7 HB3 -0.03 0.07 -0.34 -0.04 2.97 2.63 1wmtA8 ARG 8 H -0.03 -0.05 0.09 -0.55 8.46 7.92 1wmtA8 ARG 8 HA -0.04 0.18 0.78 -0.75 4.34 4.51 1wmtA8 ARG 8 HB2 -0.02 0.06 0.04 -0.04 1.90 1.94 1wmtA8 ARG 8 HB3 -0.03 -0.00 -0.15 -0.04 1.80 1.59 1wmtA8 ARG 8 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 1wmtA8 ARG 8 HG3 -0.01 0.05 -0.49 -0.04 1.67 1.18 1wmtA8 ARG 8 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.15 1wmtA8 ARG 8 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.14 1wmtA8 GLY 9 H -0.01 -0.01 0.15 -0.55 8.43 8.02 1wmtA8 GLY 9 HA2 -0.00 0.30 0.89 -0.51 4.01 4.68 1wmtA8 GLY 9 HA3 -0.00 0.08 0.26 -0.51 4.01 3.84 1wmtA8 THR 10 H -0.01 0.31 0.19 -0.55 8.28 8.22 1wmtA8 THR 10 HA 0.02 0.01 0.33 -0.75 4.39 3.99 1wmtA8 THR 10 HB -0.05 0.03 0.19 -0.04 4.32 4.44 1wmtA8 THR 10 HG23 -0.12 0.02 -0.17 -0.04 1.22 0.92 1wmtA8 SER 11 H -0.02 0.15 -0.14 -0.55 8.46 7.89 1wmtA8 SER 11 HA -0.08 0.08 0.34 -0.75 4.49 4.08 1wmtA8 SER 11 HB2 -0.06 0.02 0.11 -0.04 3.95 3.98 1wmtA8 SER 11 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1wmtA8 ASP 12 H 0.20 0.55 -0.59 -0.55 8.40 8.02 1wmtA8 ASP 12 HA 0.07 0.12 0.51 -0.75 4.63 4.58 1wmtA8 ASP 12 HB2 0.04 -0.03 -0.53 -0.04 2.71 2.14 1wmtA8 ASP 12 HB3 0.02 -0.06 -0.05 -0.04 2.70 2.57 1wmtA8 CYS 13 H 0.07 0.34 0.19 -0.55 8.50 8.56 1wmtA8 CYS 13 HA -0.02 0.21 0.57 -0.75 4.58 4.58 1wmtA8 CYS 13 HB2 0.00 0.04 -0.09 -0.04 2.97 2.88 1wmtA8 CYS 13 HB3 0.01 -0.06 -0.26 -0.04 2.97 2.62 1wmtA8 TYR 14 H 0.27 0.28 -0.07 -0.55 8.29 8.21 1wmtA8 TYR 14 HA -0.11 0.10 0.60 -0.75 4.56 4.39 1wmtA8 TYR 14 HB2 -0.09 -0.26 0.05 -0.04 3.06 2.72 1wmtA8 TYR 14 HB3 -0.06 0.21 0.01 -0.04 2.98 3.10 1wmtA8 TYR 14 HD2 -0.05 -0.11 0.07 -0.04 7.15 7.02 1wmtA8 TYR 14 HE2 -0.01 0.06 -0.08 -0.04 6.85 6.78 1wmtA8 GLU 15 H -0.26 0.27 -0.49 -0.55 8.60 7.58 1wmtA8 GLU 15 HA -0.56 0.07 0.47 -0.75 4.29 3.51 1wmtA8 GLU 15 HB2 -0.21 0.17 0.09 -0.04 2.09 2.10 1wmtA8 GLU 15 HB3 -0.20 0.02 -0.04 -0.04 1.99 1.73 1wmtA8 GLU 15 HG2 -0.29 -0.01 0.02 -0.04 2.34 2.02 1wmtA8 GLU 15 HG3 -0.51 -0.06 -0.07 -0.04 2.34 1.65 1wmtA8 PRO 16 HA -0.19 0.11 0.34 -0.51 4.44 4.19 1wmtA8 PRO 16 HB2 -0.21 0.03 -0.04 -0.04 2.28 2.02 1wmtA8 PRO 16 HB3 -0.13 0.08 0.08 -0.04 2.02 2.01 1wmtA8 PRO 16 HG2 -0.15 0.21 0.07 -0.04 2.03 2.11 1wmtA8 PRO 16 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 1wmtA8 PRO 16 HD2 -0.16 -0.30 -0.57 -0.04 3.68 2.60 1wmtA8 PRO 16 HD3 -0.13 0.24 0.07 -0.04 3.65 3.79 1wmtA8 CYS 17 H -0.27 0.19 -0.64 -0.55 8.50 7.23 1wmtA8 CYS 17 HA -1.09 0.08 0.50 -0.75 4.58 3.32 1wmtA8 CYS 17 HB2 -0.17 0.09 0.01 -0.04 2.97 2.86 1wmtA8 CYS 17 HB3 -0.14 -0.01 0.03 -0.04 2.97 2.81 1wmtA8 GLU 18 H -0.25 0.32 -0.37 -0.55 8.60 7.75 1wmtA8 GLU 18 HA -0.10 -0.21 0.48 -0.75 4.29 3.72 1wmtA8 GLU 18 HB2 -0.17 0.05 0.28 -0.04 2.09 2.21 1wmtA8 GLU 18 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 1wmtA8 GLU 18 HG2 -0.08 -0.14 0.07 -0.04 2.34 2.14 1wmtA8 GLU 18 HG3 -0.34 0.49 0.34 -0.04 2.34 2.79 1wmtA8 LYS 19 H -0.14 0.42 0.10 -0.55 8.42 8.25 1wmtA8 LYS 19 HA -0.02 0.09 0.39 -0.75 4.32 4.03 1wmtA8 LYS 19 HB2 -0.10 -0.00 0.09 -0.04 1.87 1.82 1wmtA8 LYS 19 HB3 -0.05 0.04 -0.00 -0.04 1.79 1.74 1wmtA8 LYS 19 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1wmtA8 LYS 19 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.34 1wmtA8 LYS 19 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.55 1wmtA8 LYS 19 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.61 1wmtA8 LYS 19 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1wmtA8 LYS 19 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1wmtA8 LYS 20 H -0.20 0.11 -0.58 -0.55 8.42 7.20 1wmtA8 LYS 20 HA -0.01 0.16 0.72 -0.75 4.32 4.43 1wmtA8 LYS 20 HB2 -0.64 0.06 0.27 -0.04 1.87 1.52 1wmtA8 LYS 20 HB3 0.00 -0.04 0.02 -0.04 1.79 1.74 1wmtA8 LYS 20 HG2 -0.07 -0.01 -0.07 -0.04 1.46 1.27 1wmtA8 LYS 20 HG3 -0.20 0.03 0.13 -0.04 1.46 1.38 1wmtA8 LYS 20 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 1wmtA8 LYS 20 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 1wmtA8 LYS 20 HE2 -0.17 -0.10 -0.01 -0.04 2.99 2.68 1wmtA8 LYS 20 HE3 -0.48 0.06 -0.06 -0.04 2.99 2.48 1wmtA8 TYR 21 H -0.43 0.07 0.10 -0.55 8.29 7.48 1wmtA8 TYR 21 HA -0.06 0.12 0.52 -0.75 4.56 4.38 1wmtA8 TYR 21 HB2 -0.14 -0.02 0.15 -0.04 3.06 3.01 1wmtA8 TYR 21 HB3 -0.12 -0.02 0.17 -0.04 2.98 2.98 1wmtA8 TYR 21 HD2 -0.09 -0.04 -0.19 -0.04 7.15 6.79 1wmtA8 TYR 21 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1wmtA8 ASN 22 H -0.01 0.10 -0.79 -0.55 8.53 7.27 1wmtA8 ASN 22 HA 0.04 0.13 0.39 -0.75 4.76 4.58 1wmtA8 ASN 22 HB2 0.10 0.03 0.17 -0.04 2.88 3.14 1wmtA8 ASN 22 HB3 0.21 -0.10 0.10 -0.04 2.79 2.96 1wmtA8 ASN 22 HD21 0.12 -0.10 -0.01 -0.04 7.03 7.00 1wmtA8 ASN 22 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 1wmtA8 CYS 23 H -0.15 -0.01 -0.14 -0.55 8.50 7.65 1wmtA8 CYS 23 HA -1.02 0.16 0.69 -0.75 4.58 3.66 1wmtA8 CYS 23 HB2 -0.18 -0.09 -0.12 -0.04 2.97 2.54 1wmtA8 CYS 23 HB3 -0.31 -0.08 -0.17 -0.04 2.97 2.37 1wmtA8 ALA 24 H -0.14 -0.04 -0.26 -0.55 8.40 7.41 1wmtA8 ALA 24 HA 0.02 0.05 0.24 -0.75 4.34 3.90 1wmtA8 ALA 24 HB3 0.15 0.04 -0.03 -0.04 1.41 1.52 1wmtA8 ARG 25 H 0.15 0.09 0.16 -0.55 8.46 8.31 1wmtA8 ARG 25 HA -0.01 0.00 0.35 -0.75 4.34 3.94 1wmtA8 ARG 25 HB2 0.03 0.06 0.03 -0.04 1.90 1.98 1wmtA8 ARG 25 HB3 0.14 -0.01 0.12 -0.04 1.80 2.01 1wmtA8 ARG 25 HG2 -0.03 0.36 -0.32 -0.04 1.67 1.63 1wmtA8 ARG 25 HG3 0.05 0.01 -0.05 -0.04 1.67 1.65 1wmtA8 ARG 25 HD2 0.05 0.00 0.05 -0.04 3.22 3.29 1wmtA8 ARG 25 HD3 0.06 -0.14 0.12 -0.04 3.22 3.23 1wmtA8 ALA 26 H 0.07 -0.11 -0.30 -0.55 8.40 7.52 1wmtA8 ALA 26 HA -0.30 0.24 0.68 -0.75 4.34 4.20 1wmtA8 ALA 26 HB3 -0.02 -0.05 -0.14 -0.04 1.41 1.15 1wmtA8 LYS 27 H -0.05 0.17 0.04 -0.55 8.42 8.02 1wmtA8 LYS 27 HA 0.00 0.00 0.77 -0.75 4.32 4.33 1wmtA8 LYS 27 HB2 0.08 0.10 -0.17 -0.04 1.87 1.84 1wmtA8 LYS 27 HB3 0.03 0.07 0.10 -0.04 1.79 1.95 1wmtA8 LYS 27 HG2 0.01 -0.00 -0.38 -0.04 1.46 1.04 1wmtA8 LYS 27 HG3 0.01 -0.06 0.02 -0.04 1.46 1.40 1wmtA8 LYS 27 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1wmtA8 LYS 27 HD3 0.05 0.04 -0.06 -0.04 1.68 1.67 1wmtA8 LYS 27 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 1wmtA8 LYS 27 HE3 0.06 0.05 -0.07 -0.04 2.99 2.98 1wmtA8 CYS 28 H -0.00 0.02 0.02 -0.55 8.50 7.99 1wmtA8 CYS 28 HA -0.01 0.42 0.68 -0.75 4.58 4.91 1wmtA8 CYS 28 HB2 0.00 0.01 -0.78 -0.04 2.97 2.16 1wmtA8 CYS 28 HB3 -0.00 -0.11 -0.31 -0.04 2.97 2.51 1wmtA8 MET 29 H -0.01 0.60 0.12 -0.55 8.47 8.62 1wmtA8 MET 29 HA 0.04 0.11 0.84 -0.75 4.52 4.77 1wmtA8 MET 29 HB2 -0.04 0.04 -0.08 -0.04 2.15 2.03 1wmtA8 MET 29 HB3 0.14 0.05 -0.12 -0.04 2.03 2.05 1wmtA8 MET 29 HG2 0.05 0.02 -0.07 -0.04 2.63 2.59 1wmtA8 MET 29 HG3 0.07 -0.02 0.01 -0.04 2.56 2.58 1wmtA8 MET 29 HE3 0.03 0.00 -0.01 -0.04 2.10 2.07 1wmtA8 ASN 30 H 0.08 0.14 0.10 -0.55 8.53 8.30 1wmtA8 ASN 30 HA 0.10 0.01 0.33 -0.75 4.76 4.45 1wmtA8 ASN 30 HB2 0.27 0.06 0.17 -0.04 2.88 3.34 1wmtA8 ASN 30 HB3 0.13 -0.02 0.05 -0.04 2.79 2.91 1wmtA8 ASN 30 HD21 0.14 0.00 -0.10 -0.04 7.03 7.03 1wmtA8 ASN 30 HD22 0.41 0.02 -0.18 -0.04 7.74 7.95 1wmtA8 ARG 31 H 0.02 0.03 -0.29 -0.55 8.46 7.67 1wmtA8 ARG 31 HA -0.11 0.07 0.13 -0.75 4.34 3.67 1wmtA8 ARG 31 HB2 -0.33 -0.04 0.29 -0.04 1.90 1.78 1wmtA8 ARG 31 HB3 -0.10 -0.03 0.14 -0.04 1.80 1.77 1wmtA8 ARG 31 HG2 0.05 0.39 -0.81 -0.04 1.67 1.26 1wmtA8 ARG 31 HG3 -0.02 -0.03 -0.09 -0.04 1.67 1.50 1wmtA8 ARG 31 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 1wmtA8 ARG 31 HD3 0.03 -0.20 -0.18 -0.04 3.22 2.83 1wmtA8 HIS 32 H 0.02 0.12 -0.65 -0.55 8.41 7.35 1wmtA8 HIS 32 HA 0.02 0.56 0.91 -0.75 4.63 5.37 1wmtA8 HIS 32 HB2 0.13 0.06 0.01 -0.04 3.26 3.42 1wmtA8 HIS 32 HB3 0.09 0.01 0.16 -0.04 3.20 3.42 1wmtA8 HIS 32 HD2 0.04 0.05 -0.67 -0.04 6.97 6.34 1wmtA8 HIS 32 HE1 0.03 -0.17 -0.02 -0.04 7.75 7.55 1wmtA8 CYS 33 H 0.10 0.20 0.16 -0.55 8.50 8.41 1wmtA8 CYS 33 HA -0.02 -0.03 0.49 -0.75 4.58 4.27 1wmtA8 CYS 33 HB2 0.02 -0.12 0.13 -0.04 2.97 2.96 1wmtA8 CYS 33 HB3 -0.03 -0.04 -0.02 -0.04 2.97 2.84 1wmtA8 ASN 34 H -0.06 0.03 0.18 -0.55 8.53 8.14 1wmtA8 ASN 34 HA -0.18 0.11 0.92 -0.75 4.76 4.87 1wmtA8 ASN 34 HB2 -0.31 0.01 -0.14 -0.04 2.88 2.41 1wmtA8 ASN 34 HB3 -0.07 -0.11 0.23 -0.04 2.79 2.81 1wmtA8 ASN 34 HD21 0.08 -0.05 -0.18 -0.04 7.03 6.84 1wmtA8 ASN 34 HD22 0.06 0.13 -0.55 -0.04 7.74 7.34 1wmtA8 CYS 35 H -0.02 0.41 0.14 -0.55 8.50 8.48 1wmtA8 CYS 35 HA -0.66 0.29 0.94 -0.75 4.58 4.39 1wmtA8 CYS 35 HB2 -0.19 -0.25 0.18 -0.04 2.97 2.66 1wmtA8 CYS 35 HB3 -0.26 0.05 -0.02 -0.04 2.97 2.70 1wmtA8 TYR 36 H -0.66 0.07 0.15 -0.55 8.29 7.31 1wmtA8 TYR 36 HA -0.03 0.11 0.65 -0.75 4.56 4.53 1wmtA8 TYR 36 HB2 -0.03 -0.01 0.08 -0.04 3.06 3.06 1wmtA8 TYR 36 HB3 -0.02 0.06 0.08 -0.04 2.98 3.06 1wmtA8 TYR 36 HD2 -0.02 0.07 -0.34 -0.04 7.15 6.82 1wmtA8 TYR 36 HE2 -0.02 -0.00 -0.05 -0.04 6.85 6.73 1wmtA8 ASN 37 H -0.13 -0.05 0.12 -0.55 8.53 7.92 1wmtA8 ASN 37 HA -0.10 0.08 0.34 -0.75 4.76 4.32 1wmtA8 ASN 37 HB2 -0.12 -0.04 -0.51 -0.04 2.88 2.17 1wmtA8 ASN 37 HB3 -0.09 0.08 0.12 -0.04 2.79 2.86 1wmtA8 ASN 37 HD21 -0.48 -0.07 -0.12 -0.04 7.03 6.32 1wmtA8 ASN 37 HD22 -0.72 0.01 -0.01 -0.04 7.74 6.97 1wmtA8 ASN 38 H 0.12 -0.21 -1.43 -0.55 8.53 6.46 1wmtA8 ASN 38 HA -0.00 0.21 0.59 -0.75 4.76 4.80 1wmtA8 ASN 38 HB2 0.14 0.01 0.04 -0.04 2.88 3.03 1wmtA8 ASN 38 HB3 0.10 -0.05 0.13 -0.04 2.79 2.93 1wmtA8 ASN 38 HD21 0.03 -0.01 0.03 -0.04 7.03 7.03 1wmtA8 ASN 38 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1wmtA8 CYS 39 H -0.25 0.20 -0.65 -0.55 8.50 7.25 1wmtA8 CYS 39 HA -0.10 0.03 0.34 -0.75 4.58 4.09 1wmtA8 CYS 39 HB2 -1.26 -0.08 0.02 -0.04 2.97 1.60 1wmtA8 CYS 39 HB3 -0.68 0.05 0.15 -0.04 2.97 2.44 1wmtA8 PRO 40 HA 0.17 0.06 0.33 -0.51 4.44 4.50 1wmtA8 PRO 40 HB2 0.45 -0.18 0.16 -0.04 2.28 2.67 1wmtA8 PRO 40 HB3 0.19 0.02 0.10 -0.04 2.02 2.29 1wmtA8 PRO 40 HG2 0.31 -0.01 0.09 -0.04 2.03 2.38 1wmtA8 PRO 40 HG3 0.16 0.04 0.11 -0.04 2.03 2.30 1wmtA8 PRO 40 HD2 0.16 0.09 0.17 -0.04 3.68 4.06 1wmtA8 PRO 40 HD3 0.10 0.15 0.19 -0.04 3.65 4.05 1wmtA8 TRP 41 H 1.17 0.00 -0.13 -0.55 7.97 8.46 1wmtA8 TRP 41 HA 0.02 -0.02 0.15 -0.75 4.62 4.01 1wmtA8 TRP 41 HB2 0.03 0.28 -0.47 -0.04 3.23 3.04 1wmtA8 TRP 41 HB3 0.02 -0.02 0.04 -0.04 3.23 3.23 1wmtA8 TRP 41 HD1 0.02 -0.02 0.02 -0.04 7.22 7.20 1wmtA8 TRP 41 HE1 0.02 -0.01 0.05 -0.04 10.20 10.22 1wmtA8 TRP 41 HE3 0.03 0.00 -0.05 -0.04 7.59 7.53 1wmtA8 TRP 41 HZ2 0.02 -0.05 -0.12 -0.04 7.44 7.25 1wmtA8 TRP 41 HZ3 0.04 -0.04 -0.01 -0.04 7.13 7.07 1wmtA8 TRP 41 HH2 0.03 -0.07 -0.11 -0.04 7.19 6.99