============================================================================= 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 -0.514 -4.989 9.101 -99.200 -91.000 TYR 14 0.840 1.813 1.667 -5.574 -99.200 -91.000 TYR 21 0.840 -2.456 5.304 4.225 -99.200 -91.000 HIS 32 0.900 -4.242 -8.899 5.027 -99.200 -91.000 TYR 36 0.840 7.181 1.649 4.212 -99.200 -91.000 TRP 41 1.040 4.597 13.760 -1.155 -99.200 -91.000 TRP6 41 1.020 5.700 12.030 -2.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmtA13 VAL 1 HA -0.08 -0.07 0.15 -0.75 4.13 3.38 1wmtA13 VAL 1 HB -0.17 -0.01 -0.22 -0.04 2.12 1.68 1wmtA13 VAL 1 HG13 -0.04 -0.05 -0.07 -0.04 0.97 0.76 1wmtA13 VAL 1 HG23 -0.27 0.03 -0.15 -0.04 0.95 0.51 1wmtA13 HIS 2 H 0.04 0.13 0.08 -0.55 8.41 8.12 1wmtA13 HIS 2 HA -0.06 0.06 0.66 -0.75 4.63 4.53 1wmtA13 HIS 2 HB2 -0.05 -0.00 0.12 -0.04 3.26 3.29 1wmtA13 HIS 2 HB3 -0.05 -0.03 0.18 -0.04 3.20 3.26 1wmtA13 HIS 2 HD2 -0.05 -0.03 -0.09 -0.04 6.97 6.75 1wmtA13 HIS 2 HE1 -0.02 -0.00 -0.07 -0.04 7.75 7.62 1wmtA13 THR 3 H -0.20 0.64 0.53 -0.55 8.28 8.69 1wmtA13 THR 3 HA -0.24 0.16 0.87 -0.75 4.39 4.43 1wmtA13 THR 3 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 1wmtA13 THR 3 HG23 0.07 0.00 -0.37 -0.04 1.22 0.88 1wmtA13 ASN 4 H -0.14 0.17 0.12 -0.55 8.53 8.13 1wmtA13 ASN 4 HA -0.26 0.25 0.80 -0.75 4.76 4.80 1wmtA13 ASN 4 HB2 -0.33 0.05 0.06 -0.04 2.88 2.61 1wmtA13 ASN 4 HB3 -0.16 -0.04 0.10 -0.04 2.79 2.65 1wmtA13 ASN 4 HD21 0.02 -0.01 0.09 -0.04 7.03 7.08 1wmtA13 ASN 4 HD22 -0.20 0.02 0.07 -0.04 7.74 7.60 1wmtA13 ILE 5 H 0.01 0.01 -0.37 -0.55 8.25 7.35 1wmtA13 ILE 5 HA 0.04 0.17 0.52 -0.75 4.18 4.15 1wmtA13 ILE 5 HB 0.03 -0.15 0.17 -0.04 1.89 1.89 1wmtA13 ILE 5 HG12 0.01 0.08 0.00 -0.04 1.49 1.54 1wmtA13 ILE 5 HG13 0.00 -0.12 0.06 -0.04 1.21 1.11 1wmtA13 ILE 5 HG23 -0.00 0.03 -0.03 -0.04 0.93 0.89 1wmtA13 ILE 5 HD13 0.00 0.01 -0.02 -0.04 0.88 0.84 1wmtA13 PRO 6 HA -0.09 0.50 0.40 -0.51 4.44 4.74 1wmtA13 PRO 6 HB2 -0.02 -0.03 0.08 -0.04 2.28 2.27 1wmtA13 PRO 6 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 1wmtA13 PRO 6 HG2 0.01 -0.03 0.17 -0.04 2.03 2.14 1wmtA13 PRO 6 HG3 0.04 0.04 0.15 -0.04 2.03 2.23 1wmtA13 PRO 6 HD2 0.02 -0.00 0.23 -0.04 3.68 3.89 1wmtA13 PRO 6 HD3 0.07 0.35 0.43 -0.04 3.65 4.46 1wmtA13 CYS 7 H -0.06 0.16 -0.17 -0.55 8.50 7.89 1wmtA13 CYS 7 HA -0.01 0.23 0.72 -0.75 4.58 4.76 1wmtA13 CYS 7 HB2 0.02 0.02 -0.19 -0.04 2.97 2.77 1wmtA13 CYS 7 HB3 0.01 0.05 -0.25 -0.04 2.97 2.73 1wmtA13 ARG 8 H 0.01 -0.03 0.12 -0.55 8.46 8.00 1wmtA13 ARG 8 HA -0.02 0.25 0.88 -0.75 4.34 4.69 1wmtA13 ARG 8 HB2 -0.01 0.06 0.05 -0.04 1.90 1.97 1wmtA13 ARG 8 HB3 -0.00 -0.01 -0.02 -0.04 1.80 1.72 1wmtA13 ARG 8 HG2 0.01 0.03 -0.05 -0.04 1.67 1.61 1wmtA13 ARG 8 HG3 0.01 -0.05 -0.26 -0.04 1.67 1.33 1wmtA13 ARG 8 HD2 0.01 -0.03 -0.14 -0.04 3.22 3.01 1wmtA13 ARG 8 HD3 0.00 0.01 -0.14 -0.04 3.22 3.05 1wmtA13 GLY 9 H 0.02 -0.05 0.14 -0.55 8.43 7.99 1wmtA13 GLY 9 HA2 0.01 0.26 0.63 -0.51 4.01 4.40 1wmtA13 GLY 9 HA3 0.01 0.08 0.24 -0.51 4.01 3.83 1wmtA13 THR 10 H 0.01 0.31 0.16 -0.55 8.28 8.21 1wmtA13 THR 10 HA 0.06 -0.00 0.33 -0.75 4.39 4.03 1wmtA13 THR 10 HB -0.03 0.03 0.18 -0.04 4.32 4.46 1wmtA13 THR 10 HG23 -0.07 0.05 -0.11 -0.04 1.22 1.05 1wmtA13 SER 11 H -0.02 0.16 -0.18 -0.55 8.46 7.87 1wmtA13 SER 11 HA -0.22 0.07 0.36 -0.75 4.49 3.95 1wmtA13 SER 11 HB2 -0.07 0.01 0.11 -0.04 3.95 3.95 1wmtA13 SER 11 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1wmtA13 ASP 12 H 0.30 0.80 -0.39 -0.55 8.40 8.57 1wmtA13 ASP 12 HA 0.11 0.11 0.48 -0.75 4.63 4.58 1wmtA13 ASP 12 HB2 0.07 0.07 -0.44 -0.04 2.71 2.36 1wmtA13 ASP 12 HB3 0.05 -0.13 0.04 -0.04 2.70 2.63 1wmtA13 CYS 13 H 0.13 0.49 0.26 -0.55 8.50 8.83 1wmtA13 CYS 13 HA 0.03 0.19 0.49 -0.75 4.58 4.54 1wmtA13 CYS 13 HB2 0.06 0.07 -0.09 -0.04 2.97 2.96 1wmtA13 CYS 13 HB3 0.08 -0.06 -0.29 -0.04 2.97 2.65 1wmtA13 TYR 14 H 0.38 0.35 0.00 -0.55 8.29 8.47 1wmtA13 TYR 14 HA -0.00 0.09 0.60 -0.75 4.56 4.49 1wmtA13 TYR 14 HB2 0.04 -0.29 0.03 -0.04 3.06 2.81 1wmtA13 TYR 14 HB3 0.03 0.16 -0.02 -0.04 2.98 3.11 1wmtA13 TYR 14 HD2 0.03 -0.13 0.11 -0.04 7.15 7.12 1wmtA13 TYR 14 HE2 0.03 0.07 -0.10 -0.04 6.85 6.82 1wmtA13 GLU 15 H -0.19 0.28 -0.52 -0.55 8.60 7.63 1wmtA13 GLU 15 HA -0.62 0.07 0.48 -0.75 4.29 3.47 1wmtA13 GLU 15 HB2 -0.17 0.20 0.09 -0.04 2.09 2.17 1wmtA13 GLU 15 HB3 -0.18 0.03 -0.03 -0.04 1.99 1.77 1wmtA13 GLU 15 HG2 -0.14 0.06 -0.00 -0.04 2.34 2.21 1wmtA13 GLU 15 HG3 -0.45 -0.04 -0.02 -0.04 2.34 1.78 1wmtA13 PRO 16 HA -0.17 0.12 0.33 -0.51 4.44 4.21 1wmtA13 PRO 16 HB2 -0.15 0.03 -0.05 -0.04 2.28 2.06 1wmtA13 PRO 16 HB3 -0.10 0.08 0.07 -0.04 2.02 2.04 1wmtA13 PRO 16 HG2 -0.08 0.14 0.05 -0.04 2.03 2.10 1wmtA13 PRO 16 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 1wmtA13 PRO 16 HD2 -0.11 -0.27 -0.57 -0.04 3.68 2.69 1wmtA13 PRO 16 HD3 -0.09 0.25 0.06 -0.04 3.65 3.83 1wmtA13 CYS 17 H -0.21 0.17 -0.70 -0.55 8.50 7.21 1wmtA13 CYS 17 HA -1.17 0.09 0.50 -0.75 4.58 3.24 1wmtA13 CYS 17 HB2 -0.02 0.13 0.10 -0.04 2.97 3.14 1wmtA13 CYS 17 HB3 0.10 -0.04 0.09 -0.04 2.97 3.08 1wmtA13 GLU 18 H -0.23 0.36 -0.24 -0.55 8.60 7.94 1wmtA13 GLU 18 HA -0.01 -0.15 0.44 -0.75 4.29 3.81 1wmtA13 GLU 18 HB2 -0.18 0.10 0.24 -0.04 2.09 2.21 1wmtA13 GLU 18 HB3 -0.02 0.07 -0.04 -0.04 1.99 1.95 1wmtA13 GLU 18 HG2 0.03 -0.10 -0.01 -0.04 2.34 2.21 1wmtA13 GLU 18 HG3 -0.33 0.41 0.23 -0.04 2.34 2.61 1wmtA13 LYS 19 H -0.16 0.56 0.07 -0.55 8.42 8.34 1wmtA13 LYS 19 HA -0.04 0.09 0.41 -0.75 4.32 4.02 1wmtA13 LYS 19 HB2 -0.12 -0.01 0.05 -0.04 1.87 1.75 1wmtA13 LYS 19 HB3 -0.06 0.02 0.04 -0.04 1.79 1.75 1wmtA13 LYS 19 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 1wmtA13 LYS 19 HG3 -0.10 -0.02 0.07 -0.04 1.46 1.36 1wmtA13 LYS 19 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.47 1wmtA13 LYS 19 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.59 1wmtA13 LYS 19 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1wmtA13 LYS 19 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 1wmtA13 LYS 20 H -0.28 0.07 -0.66 -0.55 8.42 7.00 1wmtA13 LYS 20 HA -0.06 0.16 0.71 -0.75 4.32 4.38 1wmtA13 LYS 20 HB2 -0.96 0.14 0.33 -0.04 1.87 1.33 1wmtA13 LYS 20 HB3 -0.13 -0.03 0.02 -0.04 1.79 1.61 1wmtA13 LYS 20 HG2 -0.17 -0.09 -0.04 -0.04 1.46 1.13 1wmtA13 LYS 20 HG3 -0.17 -0.08 0.03 -0.04 1.46 1.20 1wmtA13 LYS 20 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.68 1wmtA13 LYS 20 HD3 -0.02 0.07 -0.00 -0.04 1.68 1.69 1wmtA13 LYS 20 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.87 1wmtA13 LYS 20 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1wmtA13 TYR 21 H -0.87 0.08 0.17 -0.55 8.29 7.12 1wmtA13 TYR 21 HA -0.02 0.11 0.49 -0.75 4.56 4.39 1wmtA13 TYR 21 HB2 -0.04 -0.11 0.11 -0.04 3.06 2.98 1wmtA13 TYR 21 HB3 -0.03 0.02 0.17 -0.04 2.98 3.09 1wmtA13 TYR 21 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.99 1wmtA13 TYR 21 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 1wmtA13 ASN 22 H -0.02 0.07 -0.76 -0.55 8.53 7.27 1wmtA13 ASN 22 HA 0.10 0.15 0.41 -0.75 4.76 4.67 1wmtA13 ASN 22 HB2 0.11 0.03 -0.33 -0.04 2.88 2.65 1wmtA13 ASN 22 HB3 0.18 0.03 0.23 -0.04 2.79 3.19 1wmtA13 ASN 22 HD21 0.21 -0.00 0.02 -0.04 7.03 7.21 1wmtA13 ASN 22 HD22 0.15 -0.07 0.01 -0.04 7.74 7.79 1wmtA13 CYS 23 H 0.01 0.01 -0.22 -0.55 8.50 7.75 1wmtA13 CYS 23 HA -0.54 0.26 0.80 -0.75 4.58 4.34 1wmtA13 CYS 23 HB2 -0.16 0.28 -0.10 -0.04 2.97 2.95 1wmtA13 CYS 23 HB3 0.06 -0.15 -0.03 -0.04 2.97 2.81 1wmtA13 ALA 24 H 0.04 -0.01 -0.20 -0.55 8.40 7.69 1wmtA13 ALA 24 HA 0.19 0.05 0.31 -0.75 4.34 4.13 1wmtA13 ALA 24 HB3 0.27 0.05 -0.02 -0.04 1.41 1.66 1wmtA13 ARG 25 H 0.28 0.16 0.15 -0.55 8.46 8.49 1wmtA13 ARG 25 HA 0.06 0.02 0.33 -0.75 4.34 4.01 1wmtA13 ARG 25 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1wmtA13 ARG 25 HB3 0.05 0.05 -0.20 -0.04 1.80 1.66 1wmtA13 ARG 25 HG2 0.23 0.16 -0.09 -0.04 1.67 1.92 1wmtA13 ARG 25 HG3 -0.06 -0.01 0.11 -0.04 1.67 1.67 1wmtA13 ARG 25 HD2 -0.07 -0.07 -0.29 -0.04 3.22 2.75 1wmtA13 ARG 25 HD3 -0.28 0.01 -0.15 -0.04 3.22 2.76 1wmtA13 ALA 26 H 0.31 -0.14 -0.53 -0.55 8.40 7.50 1wmtA13 ALA 26 HA 0.17 0.17 0.58 -0.75 4.34 4.50 1wmtA13 ALA 26 HB3 0.16 -0.05 -0.11 -0.04 1.41 1.37 1wmtA13 LYS 27 H 0.02 0.21 -0.02 -0.55 8.42 8.08 1wmtA13 LYS 27 HA 0.05 0.07 0.84 -0.75 4.32 4.52 1wmtA13 LYS 27 HB2 0.04 0.12 -0.06 -0.04 1.87 1.93 1wmtA13 LYS 27 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.83 1wmtA13 LYS 27 HG2 0.04 -0.01 -0.18 -0.04 1.46 1.27 1wmtA13 LYS 27 HG3 0.05 -0.05 0.06 -0.04 1.46 1.47 1wmtA13 LYS 27 HD2 0.06 0.02 -0.04 -0.04 1.69 1.68 1wmtA13 LYS 27 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1wmtA13 LYS 27 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.97 1wmtA13 LYS 27 HE3 0.18 0.07 -0.09 -0.04 2.99 3.11 1wmtA13 CYS 28 H 0.04 0.07 0.05 -0.55 8.50 8.11 1wmtA13 CYS 28 HA 0.05 0.19 0.63 -0.75 4.58 4.70 1wmtA13 CYS 28 HB2 0.04 -0.16 -0.78 -0.04 2.97 2.03 1wmtA13 CYS 28 HB3 0.02 0.02 -0.02 -0.04 2.97 2.94 1wmtA13 MET 29 H 0.07 0.36 0.09 -0.55 8.47 8.44 1wmtA13 MET 29 HA 0.05 -0.00 0.23 -0.75 4.52 4.05 1wmtA13 MET 29 HB2 0.17 0.15 -0.08 -0.04 2.15 2.34 1wmtA13 MET 29 HB3 0.17 -0.12 0.10 -0.04 2.03 2.14 1wmtA13 MET 29 HG2 0.05 -0.02 0.02 -0.04 2.63 2.64 1wmtA13 MET 29 HG3 0.06 -0.01 -0.04 -0.04 2.56 2.53 1wmtA13 MET 29 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 1wmtA13 ASN 30 H 0.11 0.10 0.06 -0.55 8.53 8.25 1wmtA13 ASN 30 HA 0.01 0.04 0.41 -0.75 4.76 4.47 1wmtA13 ASN 30 HB2 0.11 0.05 0.03 -0.04 2.88 3.02 1wmtA13 ASN 30 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 1wmtA13 ASN 30 HD21 0.42 0.05 0.02 -0.04 7.03 7.48 1wmtA13 ASN 30 HD22 0.19 0.00 0.01 -0.04 7.74 7.90 1wmtA13 ARG 31 H -0.08 0.22 0.24 -0.55 8.46 8.28 1wmtA13 ARG 31 HA -0.17 0.07 0.29 -0.75 4.34 3.77 1wmtA13 ARG 31 HB2 -0.37 -0.03 0.20 -0.04 1.90 1.67 1wmtA13 ARG 31 HB3 -0.17 -0.01 0.07 -0.04 1.80 1.66 1wmtA13 ARG 31 HG2 -0.14 -0.19 -0.67 -0.04 1.67 0.63 1wmtA13 ARG 31 HG3 -0.78 0.39 -0.38 -0.04 1.67 0.86 1wmtA13 ARG 31 HD2 -0.09 0.00 -0.03 -0.04 3.22 3.06 1wmtA13 ARG 31 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 1wmtA13 HIS 32 H -0.07 0.28 -1.10 -0.55 8.41 6.98 1wmtA13 HIS 32 HA -0.00 0.42 0.40 -0.75 4.63 4.69 1wmtA13 HIS 32 HB2 0.08 -0.19 -0.21 -0.04 3.26 2.90 1wmtA13 HIS 32 HB3 -0.04 0.29 0.16 -0.04 3.20 3.57 1wmtA13 HIS 32 HD2 -0.01 0.04 -0.33 -0.04 6.97 6.62 1wmtA13 HIS 32 HE1 0.03 -0.14 -0.07 -0.04 7.75 7.53 1wmtA13 CYS 33 H 0.08 0.09 0.12 -0.55 8.50 8.23 1wmtA13 CYS 33 HA 0.05 0.03 0.64 -0.75 4.58 4.55 1wmtA13 CYS 33 HB2 0.03 -0.13 0.13 -0.04 2.97 2.96 1wmtA13 CYS 33 HB3 0.04 0.02 0.07 -0.04 2.97 3.06 1wmtA13 ASN 34 H 0.03 0.28 0.27 -0.55 8.53 8.57 1wmtA13 ASN 34 HA -0.02 0.23 0.96 -0.75 4.76 5.18 1wmtA13 ASN 34 HB2 0.10 0.01 -0.12 -0.04 2.88 2.83 1wmtA13 ASN 34 HB3 -0.02 -0.07 0.24 -0.04 2.79 2.90 1wmtA13 ASN 34 HD21 -0.16 -0.02 -0.14 -0.04 7.03 6.67 1wmtA13 ASN 34 HD22 -0.34 -0.02 -0.25 -0.04 7.74 7.09 1wmtA13 CYS 35 H -0.03 0.39 0.15 -0.55 8.50 8.46 1wmtA13 CYS 35 HA -0.26 0.23 0.87 -0.75 4.58 4.66 1wmtA13 CYS 35 HB2 0.18 -0.20 0.19 -0.04 2.97 3.10 1wmtA13 CYS 35 HB3 0.16 0.09 0.08 -0.04 2.97 3.26 1wmtA13 TYR 36 H 0.28 0.05 0.16 -0.55 8.29 8.23 1wmtA13 TYR 36 HA -0.02 0.17 0.76 -0.75 4.56 4.72 1wmtA13 TYR 36 HB2 -0.03 -0.06 -0.06 -0.04 3.06 2.86 1wmtA13 TYR 36 HB3 -0.02 0.06 0.11 -0.04 2.98 3.10 1wmtA13 TYR 36 HD2 0.00 -0.04 -0.05 -0.04 7.15 7.02 1wmtA13 TYR 36 HE2 0.02 0.42 0.11 -0.04 6.85 7.36 1wmtA13 ASN 37 H 0.15 -0.10 0.13 -0.55 8.53 8.16 1wmtA13 ASN 37 HA 0.03 0.05 0.35 -0.75 4.76 4.44 1wmtA13 ASN 37 HB2 -0.06 0.20 -0.04 -0.04 2.88 2.94 1wmtA13 ASN 37 HB3 -0.07 0.09 0.14 -0.04 2.79 2.90 1wmtA13 ASN 37 HD21 -0.15 0.12 -0.24 -0.04 7.03 6.72 1wmtA13 ASN 37 HD22 -0.37 -0.05 -0.16 -0.04 7.74 7.13 1wmtA13 ASN 38 H 0.07 -0.09 -1.65 -0.55 8.53 6.30 1wmtA13 ASN 38 HA -0.07 0.17 0.56 -0.75 4.76 4.66 1wmtA13 ASN 38 HB2 -0.01 -0.10 0.04 -0.04 2.88 2.78 1wmtA13 ASN 38 HB3 -0.05 -0.00 0.16 -0.04 2.79 2.85 1wmtA13 ASN 38 HD21 0.04 -0.07 0.05 -0.04 7.03 7.01 1wmtA13 ASN 38 HD22 0.01 -0.04 0.04 -0.04 7.74 7.71 1wmtA13 CYS 39 H -0.22 0.15 -0.83 -0.55 8.50 7.05 1wmtA13 CYS 39 HA -0.25 0.02 0.29 -0.75 4.58 3.89 1wmtA13 CYS 39 HB2 -0.80 0.16 0.09 -0.04 2.97 2.37 1wmtA13 CYS 39 HB3 -1.42 -0.04 0.08 -0.04 2.97 1.55 1wmtA13 PRO 40 HA 0.04 0.06 0.32 -0.51 4.44 4.35 1wmtA13 PRO 40 HB2 0.55 0.01 0.00 -0.04 2.28 2.80 1wmtA13 PRO 40 HB3 0.18 0.00 0.10 -0.04 2.02 2.26 1wmtA13 PRO 40 HG2 0.32 0.01 0.08 -0.04 2.03 2.39 1wmtA13 PRO 40 HG3 0.09 0.03 0.09 -0.04 2.03 2.21 1wmtA13 PRO 40 HD2 -0.20 0.11 0.18 -0.04 3.68 3.73 1wmtA13 PRO 40 HD3 -0.08 0.11 0.18 -0.04 3.65 3.82 1wmtA13 TRP 41 H -0.27 0.08 -0.60 -0.55 7.97 6.63 1wmtA13 TRP 41 HA 0.02 0.22 0.70 -0.75 4.62 4.81 1wmtA13 TRP 41 HB2 0.02 0.01 0.04 -0.04 3.23 3.25 1wmtA13 TRP 41 HB3 0.01 -0.04 -0.13 -0.04 3.23 3.03 1wmtA13 TRP 41 HD1 0.02 -0.01 0.04 -0.04 7.22 7.23 1wmtA13 TRP 41 HE1 0.03 0.03 0.04 -0.04 10.20 10.26 1wmtA13 TRP 41 HE3 0.02 -0.08 -0.07 -0.04 7.59 7.41 1wmtA13 TRP 41 HZ2 0.04 -0.05 -0.13 -0.04 7.44 7.25 1wmtA13 TRP 41 HZ3 0.02 -0.03 0.01 -0.04 7.13 7.10 1wmtA13 TRP 41 HH2 0.04 -0.05 -0.02 -0.04 7.19 7.12