============================================================================= 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 -0.415 -4.954 8.482 -99.200 -91.000 TYR 14 0.840 2.289 1.506 -5.798 -99.200 -91.000 TYR 21 0.840 -2.627 5.101 4.693 -99.200 -91.000 HIS 32 0.900 -4.739 -8.922 4.250 -99.200 -91.000 TYR 36 0.840 7.065 1.333 4.551 -99.200 -91.000 TRP 41 1.040 3.356 12.471 1.049 -99.200 -91.000 TRP6 41 1.020 4.031 12.755 -1.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmtA7 VAL 1 HA 0.01 -0.11 0.20 -0.75 4.13 3.47 1wmtA7 VAL 1 HB -0.09 0.01 -0.13 -0.04 2.12 1.87 1wmtA7 VAL 1 HG13 -0.09 -0.12 -0.23 -0.04 0.97 0.48 1wmtA7 VAL 1 HG23 -0.21 -0.01 -0.14 -0.04 0.95 0.56 1wmtA7 HIS 2 H 0.12 0.11 0.10 -0.55 8.41 8.19 1wmtA7 HIS 2 HA -0.00 0.01 0.68 -0.75 4.63 4.57 1wmtA7 HIS 2 HB2 0.01 -0.02 0.12 -0.04 3.26 3.33 1wmtA7 HIS 2 HB3 0.00 -0.03 0.16 -0.04 3.20 3.29 1wmtA7 HIS 2 HD2 0.02 -0.06 -0.02 -0.04 6.97 6.86 1wmtA7 HIS 2 HE1 -0.05 0.02 -0.10 -0.04 7.75 7.57 1wmtA7 THR 3 H -0.23 0.46 0.56 -0.55 8.28 8.53 1wmtA7 THR 3 HA 0.17 0.16 0.88 -0.75 4.39 4.84 1wmtA7 THR 3 HB 0.14 -0.05 0.11 -0.04 4.32 4.48 1wmtA7 THR 3 HG23 0.17 -0.01 -0.19 -0.04 1.22 1.15 1wmtA7 ASN 4 H 0.12 0.14 0.13 -0.55 8.53 8.37 1wmtA7 ASN 4 HA 0.10 0.29 0.89 -0.75 4.76 5.29 1wmtA7 ASN 4 HB2 -0.03 0.05 0.03 -0.04 2.88 2.89 1wmtA7 ASN 4 HB3 0.05 -0.04 0.09 -0.04 2.79 2.85 1wmtA7 ASN 4 HD21 0.05 -0.00 0.06 -0.04 7.03 7.09 1wmtA7 ASN 4 HD22 0.04 -0.03 0.01 -0.04 7.74 7.73 1wmtA7 ILE 5 H 0.11 0.01 -0.22 -0.55 8.25 7.60 1wmtA7 ILE 5 HA 0.08 0.15 0.52 -0.75 4.18 4.17 1wmtA7 ILE 5 HB 0.03 -0.14 0.07 -0.04 1.89 1.81 1wmtA7 ILE 5 HG12 0.04 0.07 0.02 -0.04 1.49 1.59 1wmtA7 ILE 5 HG13 0.06 -0.12 0.08 -0.04 1.21 1.20 1wmtA7 ILE 5 HG23 -0.00 0.04 -0.01 -0.04 0.93 0.91 1wmtA7 ILE 5 HD13 -0.04 0.02 -0.04 -0.04 0.88 0.78 1wmtA7 PRO 6 HA -0.24 0.41 0.66 -0.51 4.44 4.75 1wmtA7 PRO 6 HB2 -0.04 -0.02 0.10 -0.04 2.28 2.27 1wmtA7 PRO 6 HB3 0.00 0.07 0.17 -0.04 2.02 2.22 1wmtA7 PRO 6 HG2 0.01 -0.03 0.18 -0.04 2.03 2.14 1wmtA7 PRO 6 HG3 0.04 0.04 0.15 -0.04 2.03 2.23 1wmtA7 PRO 6 HD2 0.03 0.01 0.24 -0.04 3.68 3.91 1wmtA7 PRO 6 HD3 0.08 0.24 0.36 -0.04 3.65 4.29 1wmtA7 CYS 7 H -0.22 0.66 -0.16 -0.55 8.50 8.23 1wmtA7 CYS 7 HA -0.05 0.16 0.64 -0.75 4.58 4.58 1wmtA7 CYS 7 HB2 -0.01 -0.18 0.06 -0.04 2.97 2.79 1wmtA7 CYS 7 HB3 -0.03 0.06 -0.40 -0.04 2.97 2.56 1wmtA7 ARG 8 H -0.03 -0.06 0.13 -0.55 8.46 7.95 1wmtA7 ARG 8 HA -0.04 0.20 0.80 -0.75 4.34 4.54 1wmtA7 ARG 8 HB2 -0.03 0.01 -0.15 -0.04 1.90 1.70 1wmtA7 ARG 8 HB3 -0.01 -0.00 -0.06 -0.04 1.80 1.68 1wmtA7 ARG 8 HG2 -0.03 0.04 0.13 -0.04 1.67 1.76 1wmtA7 ARG 8 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 1wmtA7 ARG 8 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1wmtA7 ARG 8 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 1wmtA7 GLY 9 H -0.01 -0.06 0.15 -0.55 8.43 7.97 1wmtA7 GLY 9 HA2 -0.01 0.23 0.70 -0.51 4.01 4.42 1wmtA7 GLY 9 HA3 0.00 0.09 0.22 -0.51 4.01 3.81 1wmtA7 THR 10 H -0.01 0.29 0.15 -0.55 8.28 8.16 1wmtA7 THR 10 HA 0.03 0.06 0.32 -0.75 4.39 4.04 1wmtA7 THR 10 HB -0.05 0.05 0.19 -0.04 4.32 4.46 1wmtA7 THR 10 HG23 -0.10 0.02 -0.31 -0.04 1.22 0.79 1wmtA7 SER 11 H -0.05 0.14 -0.10 -0.55 8.46 7.91 1wmtA7 SER 11 HA -0.32 0.07 0.30 -0.75 4.49 3.79 1wmtA7 SER 11 HB2 -0.12 0.02 0.11 -0.04 3.95 3.92 1wmtA7 SER 11 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1wmtA7 ASP 12 H 0.26 0.73 -0.53 -0.55 8.40 8.32 1wmtA7 ASP 12 HA 0.12 0.16 0.62 -0.75 4.63 4.77 1wmtA7 ASP 12 HB2 0.05 -0.02 -0.43 -0.04 2.71 2.27 1wmtA7 ASP 12 HB3 0.04 -0.06 0.04 -0.04 2.70 2.67 1wmtA7 CYS 13 H 0.08 0.41 0.20 -0.55 8.50 8.64 1wmtA7 CYS 13 HA -0.02 0.22 0.70 -0.75 4.58 4.73 1wmtA7 CYS 13 HB2 -0.01 0.09 -0.04 -0.04 2.97 2.98 1wmtA7 CYS 13 HB3 0.02 0.00 -0.03 -0.04 2.97 2.92 1wmtA7 TYR 14 H 0.35 0.25 -0.20 -0.55 8.29 8.14 1wmtA7 TYR 14 HA -0.04 0.09 0.56 -0.75 4.56 4.42 1wmtA7 TYR 14 HB2 -0.01 -0.23 0.09 -0.04 3.06 2.87 1wmtA7 TYR 14 HB3 -0.01 0.17 0.02 -0.04 2.98 3.12 1wmtA7 TYR 14 HD2 0.01 -0.12 0.07 -0.04 7.15 7.07 1wmtA7 TYR 14 HE2 0.02 0.07 -0.12 -0.04 6.85 6.77 1wmtA7 GLU 15 H -0.27 0.24 -0.56 -0.55 8.60 7.46 1wmtA7 GLU 15 HA -0.47 0.06 0.46 -0.75 4.29 3.60 1wmtA7 GLU 15 HB2 -0.21 0.19 0.12 -0.04 2.09 2.15 1wmtA7 GLU 15 HB3 -0.19 0.01 -0.02 -0.04 1.99 1.75 1wmtA7 GLU 15 HG2 -0.19 0.06 0.00 -0.04 2.34 2.17 1wmtA7 GLU 15 HG3 -0.42 -0.04 -0.01 -0.04 2.34 1.83 1wmtA7 PRO 16 HA -0.15 0.09 0.30 -0.51 4.44 4.18 1wmtA7 PRO 16 HB2 -0.14 0.03 -0.02 -0.04 2.28 2.11 1wmtA7 PRO 16 HB3 -0.09 0.06 0.09 -0.04 2.02 2.03 1wmtA7 PRO 16 HG2 -0.08 0.29 0.15 -0.04 2.03 2.35 1wmtA7 PRO 16 HG3 -0.06 -0.01 0.12 -0.04 2.03 2.04 1wmtA7 PRO 16 HD2 -0.13 -0.41 -0.58 -0.04 3.68 2.53 1wmtA7 PRO 16 HD3 -0.11 0.21 0.11 -0.04 3.65 3.82 1wmtA7 CYS 17 H -0.14 0.16 -0.80 -0.55 8.50 7.16 1wmtA7 CYS 17 HA -0.63 0.03 0.50 -0.75 4.58 3.72 1wmtA7 CYS 17 HB2 0.00 0.07 0.09 -0.04 2.97 3.09 1wmtA7 CYS 17 HB3 0.09 0.27 0.07 -0.04 2.97 3.37 1wmtA7 GLU 18 H -0.11 0.23 -0.34 -0.55 8.60 7.83 1wmtA7 GLU 18 HA 0.14 -0.06 -0.01 -0.75 4.29 3.61 1wmtA7 GLU 18 HB2 -0.07 0.03 0.07 -0.04 2.09 2.08 1wmtA7 GLU 18 HB3 0.08 -0.00 -0.17 -0.04 1.99 1.85 1wmtA7 GLU 18 HG2 0.09 -0.18 -0.15 -0.04 2.34 2.06 1wmtA7 GLU 18 HG3 -0.14 0.37 0.24 -0.04 2.34 2.77 1wmtA7 LYS 19 H -0.11 0.67 0.06 -0.55 8.42 8.49 1wmtA7 LYS 19 HA -0.07 0.07 0.36 -0.75 4.32 3.92 1wmtA7 LYS 19 HB2 -0.11 -0.03 -0.01 -0.04 1.87 1.68 1wmtA7 LYS 19 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 1wmtA7 LYS 19 HG2 -0.07 0.01 -0.02 -0.04 1.46 1.34 1wmtA7 LYS 19 HG3 -0.10 0.03 0.01 -0.04 1.46 1.36 1wmtA7 LYS 19 HD2 -0.06 0.02 -0.02 -0.04 1.69 1.59 1wmtA7 LYS 19 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.50 1wmtA7 LYS 19 HE2 -0.08 0.03 -0.08 -0.04 2.99 2.83 1wmtA7 LYS 19 HE3 -0.07 0.00 -0.06 -0.04 2.99 2.81 1wmtA7 LYS 20 H -0.20 0.15 -0.69 -0.55 8.42 7.13 1wmtA7 LYS 20 HA -0.09 0.14 0.69 -0.75 4.32 4.31 1wmtA7 LYS 20 HB2 -0.28 -0.03 0.14 -0.04 1.87 1.66 1wmtA7 LYS 20 HB3 -0.90 -0.12 0.25 -0.04 1.79 0.98 1wmtA7 LYS 20 HG2 -0.09 -0.06 -0.03 -0.04 1.46 1.24 1wmtA7 LYS 20 HG3 0.05 0.03 -0.14 -0.04 1.46 1.37 1wmtA7 LYS 20 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 1wmtA7 LYS 20 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.53 1wmtA7 LYS 20 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1wmtA7 LYS 20 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1wmtA7 TYR 21 H -0.54 0.22 0.12 -0.55 8.29 7.54 1wmtA7 TYR 21 HA 0.05 0.08 0.49 -0.75 4.56 4.42 1wmtA7 TYR 21 HB2 0.11 0.13 0.21 -0.04 3.06 3.47 1wmtA7 TYR 21 HB3 0.10 -0.03 0.19 -0.04 2.98 3.20 1wmtA7 TYR 21 HD2 0.03 0.02 -0.06 -0.04 7.15 7.10 1wmtA7 TYR 21 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 1wmtA7 ASN 22 H 0.03 0.05 -1.00 -0.55 8.53 7.06 1wmtA7 ASN 22 HA -0.07 0.16 0.33 -0.75 4.76 4.43 1wmtA7 ASN 22 HB2 -0.06 0.02 -0.57 -0.04 2.88 2.22 1wmtA7 ASN 22 HB3 -0.40 -0.07 0.20 -0.04 2.79 2.48 1wmtA7 ASN 22 HD21 -0.71 -0.03 0.04 -0.04 7.03 6.28 1wmtA7 ASN 22 HD22 -0.41 -0.05 0.02 -0.04 7.74 7.26 1wmtA7 CYS 23 H 0.30 0.35 -0.37 -0.55 8.50 8.23 1wmtA7 CYS 23 HA 0.85 0.05 0.80 -0.75 4.58 5.52 1wmtA7 CYS 23 HB2 0.57 0.10 -0.14 -0.04 2.97 3.46 1wmtA7 CYS 23 HB3 0.40 0.04 -0.01 -0.04 2.97 3.36 1wmtA7 ALA 24 H 0.29 0.14 0.01 -0.55 8.40 8.30 1wmtA7 ALA 24 HA 0.18 0.18 0.43 -0.75 4.34 4.38 1wmtA7 ALA 24 HB3 0.26 0.03 0.12 -0.04 1.41 1.79 1wmtA7 ARG 25 H 0.27 0.11 0.11 -0.55 8.46 8.40 1wmtA7 ARG 25 HA 0.07 0.04 0.35 -0.75 4.34 4.05 1wmtA7 ARG 25 HB2 0.14 0.12 -0.04 -0.04 1.90 2.08 1wmtA7 ARG 25 HB3 0.16 0.04 0.14 -0.04 1.80 2.10 1wmtA7 ARG 25 HG2 0.04 -0.13 -0.26 -0.04 1.67 1.28 1wmtA7 ARG 25 HG3 -0.00 0.08 -0.10 -0.04 1.67 1.60 1wmtA7 ARG 25 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 1wmtA7 ARG 25 HD3 0.04 -0.07 0.07 -0.04 3.22 3.22 1wmtA7 ALA 26 H 0.18 -0.05 -0.09 -0.55 8.40 7.89 1wmtA7 ALA 26 HA -0.19 0.18 0.73 -0.75 4.34 4.30 1wmtA7 ALA 26 HB3 0.06 -0.02 -0.06 -0.04 1.41 1.35 1wmtA7 LYS 27 H -0.12 0.12 -0.09 -0.55 8.42 7.76 1wmtA7 LYS 27 HA -0.01 0.05 0.82 -0.75 4.32 4.42 1wmtA7 LYS 27 HB2 0.03 0.08 -0.11 -0.04 1.87 1.83 1wmtA7 LYS 27 HB3 -0.05 0.00 0.13 -0.04 1.79 1.83 1wmtA7 LYS 27 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.26 1wmtA7 LYS 27 HG3 0.05 0.01 0.02 -0.04 1.46 1.50 1wmtA7 LYS 27 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 1wmtA7 LYS 27 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 1wmtA7 LYS 27 HE2 0.21 0.00 -0.06 -0.04 2.99 3.10 1wmtA7 LYS 27 HE3 0.25 0.06 -0.06 -0.04 2.99 3.21 1wmtA7 CYS 28 H -0.01 0.06 0.06 -0.55 8.50 8.07 1wmtA7 CYS 28 HA -0.02 0.35 0.74 -0.75 4.58 4.89 1wmtA7 CYS 28 HB2 -0.00 -0.21 -0.13 -0.04 2.97 2.58 1wmtA7 CYS 28 HB3 -0.01 0.06 -0.30 -0.04 2.97 2.68 1wmtA7 MET 29 H -0.04 0.50 0.13 -0.55 8.47 8.51 1wmtA7 MET 29 HA 0.02 0.09 0.82 -0.75 4.52 4.69 1wmtA7 MET 29 HB2 -0.08 0.07 -0.04 -0.04 2.15 2.06 1wmtA7 MET 29 HB3 0.06 0.03 -0.11 -0.04 2.03 1.97 1wmtA7 MET 29 HG2 0.01 -0.05 -0.28 -0.04 2.63 2.27 1wmtA7 MET 29 HG3 0.03 0.02 -0.08 -0.04 2.56 2.50 1wmtA7 MET 29 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.06 1wmtA7 ASN 30 H 0.06 0.13 0.10 -0.55 8.53 8.27 1wmtA7 ASN 30 HA 0.08 0.01 0.32 -0.75 4.76 4.42 1wmtA7 ASN 30 HB2 0.28 0.07 0.16 -0.04 2.88 3.35 1wmtA7 ASN 30 HB3 0.12 -0.01 0.06 -0.04 2.79 2.92 1wmtA7 ASN 30 HD21 0.18 0.03 -0.17 -0.04 7.03 7.03 1wmtA7 ASN 30 HD22 0.11 0.01 -0.08 -0.04 7.74 7.73 1wmtA7 ARG 31 H -0.00 0.03 -0.24 -0.55 8.46 7.69 1wmtA7 ARG 31 HA -0.12 0.01 0.11 -0.75 4.34 3.59 1wmtA7 ARG 31 HB2 -0.24 0.03 0.27 -0.04 1.90 1.92 1wmtA7 ARG 31 HB3 -0.09 -0.09 0.07 -0.04 1.80 1.65 1wmtA7 ARG 31 HG2 0.02 -0.26 -1.11 -0.04 1.67 0.28 1wmtA7 ARG 31 HG3 -0.39 0.11 -0.04 -0.04 1.67 1.31 1wmtA7 ARG 31 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1wmtA7 ARG 31 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1wmtA7 HIS 32 H -0.01 0.11 -0.72 -0.55 8.41 7.24 1wmtA7 HIS 32 HA -0.00 0.48 0.83 -0.75 4.63 5.18 1wmtA7 HIS 32 HB2 0.02 0.10 0.01 -0.04 3.26 3.34 1wmtA7 HIS 32 HB3 0.02 -0.08 0.09 -0.04 3.20 3.19 1wmtA7 HIS 32 HD2 0.04 0.08 -0.47 -0.04 6.97 6.57 1wmtA7 HIS 32 HE1 0.03 -0.16 -0.02 -0.04 7.75 7.57 1wmtA7 CYS 33 H 0.07 0.21 0.12 -0.55 8.50 8.35 1wmtA7 CYS 33 HA -0.03 0.01 0.60 -0.75 4.58 4.41 1wmtA7 CYS 33 HB2 0.01 -0.03 0.10 -0.04 2.97 3.02 1wmtA7 CYS 33 HB3 -0.00 -0.03 -0.07 -0.04 2.97 2.82 1wmtA7 ASN 34 H -0.09 0.06 0.19 -0.55 8.53 8.14 1wmtA7 ASN 34 HA -0.20 0.02 0.98 -0.75 4.76 4.81 1wmtA7 ASN 34 HB2 -0.31 0.03 -0.14 -0.04 2.88 2.42 1wmtA7 ASN 34 HB3 -0.14 -0.08 0.24 -0.04 2.79 2.77 1wmtA7 ASN 34 HD21 0.04 -0.05 -0.20 -0.04 7.03 6.77 1wmtA7 ASN 34 HD22 -0.20 0.04 -0.43 -0.04 7.74 7.12 1wmtA7 CYS 35 H -0.09 0.33 0.20 -0.55 8.50 8.40 1wmtA7 CYS 35 HA -0.77 0.23 0.99 -0.75 4.58 4.27 1wmtA7 CYS 35 HB2 -0.01 -0.25 0.19 -0.04 2.97 2.86 1wmtA7 CYS 35 HB3 -0.05 -0.01 0.01 -0.04 2.97 2.89 1wmtA7 TYR 36 H -0.20 0.11 0.22 -0.55 8.29 7.87 1wmtA7 TYR 36 HA 0.01 0.14 0.77 -0.75 4.56 4.72 1wmtA7 TYR 36 HB2 -0.00 -0.02 -0.01 -0.04 3.06 2.98 1wmtA7 TYR 36 HB3 0.00 0.04 0.09 -0.04 2.98 3.07 1wmtA7 TYR 36 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.02 1wmtA7 TYR 36 HE2 0.01 0.08 -0.02 -0.04 6.85 6.87 1wmtA7 ASN 37 H 0.10 -0.03 0.14 -0.55 8.53 8.20 1wmtA7 ASN 37 HA 0.17 0.03 0.33 -0.75 4.76 4.54 1wmtA7 ASN 37 HB2 0.03 0.21 -0.09 -0.04 2.88 2.99 1wmtA7 ASN 37 HB3 0.11 0.05 0.20 -0.04 2.79 3.11 1wmtA7 ASN 37 HD21 -0.16 0.06 -0.13 -0.04 7.03 6.76 1wmtA7 ASN 37 HD22 -0.63 -0.02 -0.09 -0.04 7.74 6.96 1wmtA7 ASN 38 H 0.15 -0.05 -0.40 -0.55 8.53 7.68 1wmtA7 ASN 38 HA -0.03 0.28 0.70 -0.75 4.76 4.96 1wmtA7 ASN 38 HB2 -0.05 0.03 0.11 -0.04 2.88 2.93 1wmtA7 ASN 38 HB3 0.03 0.03 -0.06 -0.04 2.79 2.76 1wmtA7 ASN 38 HD21 -0.12 0.02 -0.03 -0.04 7.03 6.86 1wmtA7 ASN 38 HD22 -0.13 -0.03 -0.07 -0.04 7.74 7.46 1wmtA7 CYS 39 H -0.16 -0.07 -0.42 -0.55 8.50 7.31 1wmtA7 CYS 39 HA -0.35 0.05 0.24 -0.75 4.58 3.77 1wmtA7 CYS 39 HB2 -1.33 0.05 0.02 -0.04 2.97 1.67 1wmtA7 CYS 39 HB3 -1.15 0.04 0.15 -0.04 2.97 1.97 1wmtA7 PRO 40 HA -0.24 0.07 0.33 -0.51 4.44 4.09 1wmtA7 PRO 40 HB2 -0.13 0.01 0.00 -0.04 2.28 2.12 1wmtA7 PRO 40 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 1wmtA7 PRO 40 HG2 -0.29 0.02 0.08 -0.04 2.03 1.79 1wmtA7 PRO 40 HG3 -0.23 0.04 0.09 -0.04 2.03 1.89 1wmtA7 PRO 40 HD2 -1.74 0.06 0.18 -0.04 3.68 2.13 1wmtA7 PRO 40 HD3 -0.52 0.08 0.17 -0.04 3.65 3.34 1wmtA7 TRP 41 H -1.57 -0.06 -0.63 -0.55 7.97 5.16 1wmtA7 TRP 41 HA 0.02 0.14 0.45 -0.75 4.62 4.48 1wmtA7 TRP 41 HB2 0.03 0.04 0.02 -0.04 3.23 3.27 1wmtA7 TRP 41 HB3 0.02 -0.03 -0.02 -0.04 3.23 3.17 1wmtA7 TRP 41 HD1 0.05 0.06 -0.09 -0.04 7.22 7.20 1wmtA7 TRP 41 HE1 0.06 -0.16 -0.37 -0.04 10.20 9.69 1wmtA7 TRP 41 HE3 0.02 0.01 -0.11 -0.04 7.59 7.47 1wmtA7 TRP 41 HZ2 0.04 -0.18 0.11 -0.04 7.44 7.36 1wmtA7 TRP 41 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.10 1wmtA7 TRP 41 HH2 0.03 -0.06 0.03 -0.04 7.19 7.14