============================================================================= 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 0.311 -5.055 8.413 -99.200 -91.000 TYR 14 0.840 2.107 1.754 -5.659 -99.200 -91.000 TYR 21 0.840 -3.090 5.388 4.540 -99.200 -91.000 HIS 32 0.900 -4.741 -8.855 4.556 -99.200 -91.000 TYR 36 0.840 7.267 0.803 4.353 -99.200 -91.000 TRP 41 1.040 3.979 12.436 -1.250 -99.200 -91.000 TRP6 41 1.020 6.206 11.615 -1.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmtA1 VAL 1 HA -0.01 -0.07 0.13 -0.75 4.13 3.43 1wmtA1 VAL 1 HB -0.02 0.01 -0.23 -0.04 2.12 1.84 1wmtA1 VAL 1 HG13 0.11 -0.06 -0.11 -0.04 0.97 0.87 1wmtA1 VAL 1 HG23 -0.12 0.00 -0.14 -0.04 0.95 0.66 1wmtA1 HIS 2 H 0.08 0.13 0.07 -0.55 8.41 8.14 1wmtA1 HIS 2 HA -0.06 0.05 0.70 -0.75 4.63 4.57 1wmtA1 HIS 2 HB2 -0.04 -0.03 0.13 -0.04 3.26 3.29 1wmtA1 HIS 2 HB3 -0.03 -0.02 0.18 -0.04 3.20 3.28 1wmtA1 HIS 2 HD2 -0.03 -0.05 -0.04 -0.04 6.97 6.81 1wmtA1 HIS 2 HE1 0.03 0.07 -0.10 -0.04 7.75 7.70 1wmtA1 THR 3 H -0.01 0.40 0.34 -0.55 8.28 8.45 1wmtA1 THR 3 HA -0.09 0.18 0.81 -0.75 4.39 4.54 1wmtA1 THR 3 HB 0.03 -0.07 0.12 -0.04 4.32 4.36 1wmtA1 THR 3 HG23 0.17 0.01 -0.22 -0.04 1.22 1.14 1wmtA1 ASN 4 H -0.07 0.14 0.10 -0.55 8.53 8.15 1wmtA1 ASN 4 HA -0.21 0.30 0.87 -0.75 4.76 4.97 1wmtA1 ASN 4 HB2 -0.20 0.00 -0.01 -0.04 2.88 2.64 1wmtA1 ASN 4 HB3 -0.09 -0.02 0.13 -0.04 2.79 2.77 1wmtA1 ASN 4 HD21 -0.01 -0.04 0.19 -0.04 7.03 7.14 1wmtA1 ASN 4 HD22 -0.18 0.01 0.05 -0.04 7.74 7.58 1wmtA1 ILE 5 H 0.02 0.02 -0.26 -0.55 8.25 7.47 1wmtA1 ILE 5 HA 0.04 0.16 0.53 -0.75 4.18 4.15 1wmtA1 ILE 5 HB 0.01 -0.13 0.10 -0.04 1.89 1.83 1wmtA1 ILE 5 HG12 0.00 0.07 0.01 -0.04 1.49 1.54 1wmtA1 ILE 5 HG13 0.00 -0.12 0.06 -0.04 1.21 1.12 1wmtA1 ILE 5 HG23 -0.02 0.04 -0.01 -0.04 0.93 0.90 1wmtA1 ILE 5 HD13 -0.06 0.00 -0.02 -0.04 0.88 0.76 1wmtA1 PRO 6 HA -0.20 0.41 0.60 -0.51 4.44 4.74 1wmtA1 PRO 6 HB2 -0.04 -0.02 0.10 -0.04 2.28 2.28 1wmtA1 PRO 6 HB3 -0.00 0.07 0.16 -0.04 2.02 2.20 1wmtA1 PRO 6 HG2 0.00 -0.03 0.17 -0.04 2.03 2.14 1wmtA1 PRO 6 HG3 0.03 0.04 0.15 -0.04 2.03 2.22 1wmtA1 PRO 6 HD2 0.01 0.00 0.24 -0.04 3.68 3.89 1wmtA1 PRO 6 HD3 0.06 0.28 0.38 -0.04 3.65 4.32 1wmtA1 CYS 7 H -0.16 0.45 -0.10 -0.55 8.50 8.14 1wmtA1 CYS 7 HA -0.04 0.17 0.62 -0.75 4.58 4.58 1wmtA1 CYS 7 HB2 -0.00 -0.30 0.06 -0.04 2.97 2.69 1wmtA1 CYS 7 HB3 -0.01 0.07 -0.27 -0.04 2.97 2.72 1wmtA1 ARG 8 H -0.01 -0.02 0.11 -0.55 8.46 7.98 1wmtA1 ARG 8 HA -0.03 0.24 0.86 -0.75 4.34 4.65 1wmtA1 ARG 8 HB2 -0.02 0.01 -0.08 -0.04 1.90 1.77 1wmtA1 ARG 8 HB3 -0.01 -0.02 -0.06 -0.04 1.80 1.68 1wmtA1 ARG 8 HG2 -0.02 -0.01 0.11 -0.04 1.67 1.71 1wmtA1 ARG 8 HG3 -0.02 0.06 0.00 -0.04 1.67 1.67 1wmtA1 ARG 8 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1wmtA1 ARG 8 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1wmtA1 GLY 9 H 0.01 -0.02 0.15 -0.55 8.43 8.01 1wmtA1 GLY 9 HA2 0.00 0.27 0.74 -0.51 4.01 4.51 1wmtA1 GLY 9 HA3 0.01 0.08 0.24 -0.51 4.01 3.83 1wmtA1 THR 10 H -0.00 0.30 0.16 -0.55 8.28 8.20 1wmtA1 THR 10 HA 0.04 -0.00 0.33 -0.75 4.39 4.01 1wmtA1 THR 10 HB -0.05 0.01 0.22 -0.04 4.32 4.47 1wmtA1 THR 10 HG23 -0.13 0.01 -0.05 -0.04 1.22 1.01 1wmtA1 SER 11 H -0.06 0.15 -0.10 -0.55 8.46 7.91 1wmtA1 SER 11 HA -0.42 0.08 0.37 -0.75 4.49 3.76 1wmtA1 SER 11 HB2 -0.11 -0.00 0.12 -0.04 3.95 3.92 1wmtA1 SER 11 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 1wmtA1 ASP 12 H 0.27 0.52 -0.46 -0.55 8.40 8.18 1wmtA1 ASP 12 HA 0.13 0.14 0.54 -0.75 4.63 4.69 1wmtA1 ASP 12 HB2 0.06 0.03 -0.44 -0.04 2.71 2.31 1wmtA1 ASP 12 HB3 0.05 -0.07 -0.00 -0.04 2.70 2.63 1wmtA1 CYS 13 H 0.12 0.45 0.23 -0.55 8.50 8.75 1wmtA1 CYS 13 HA 0.01 0.20 0.57 -0.75 4.58 4.61 1wmtA1 CYS 13 HB2 0.03 -0.03 -0.02 -0.04 2.97 2.91 1wmtA1 CYS 13 HB3 0.06 -0.05 -0.17 -0.04 2.97 2.77 1wmtA1 TYR 14 H 0.40 0.34 0.03 -0.55 8.29 8.51 1wmtA1 TYR 14 HA -0.05 0.08 0.56 -0.75 4.56 4.39 1wmtA1 TYR 14 HB2 -0.01 -0.33 0.10 -0.04 3.06 2.78 1wmtA1 TYR 14 HB3 -0.00 0.22 0.08 -0.04 2.98 3.23 1wmtA1 TYR 14 HD2 0.01 -0.17 0.11 -0.04 7.15 7.06 1wmtA1 TYR 14 HE2 0.03 0.08 -0.12 -0.04 6.85 6.80 1wmtA1 GLU 15 H -0.18 0.24 -0.67 -0.55 8.60 7.44 1wmtA1 GLU 15 HA -0.55 0.07 0.44 -0.75 4.29 3.49 1wmtA1 GLU 15 HB2 -0.16 0.24 0.09 -0.04 2.09 2.23 1wmtA1 GLU 15 HB3 -0.15 0.03 -0.03 -0.04 1.99 1.80 1wmtA1 GLU 15 HG2 -0.44 -0.07 -0.05 -0.04 2.34 1.73 1wmtA1 GLU 15 HG3 -0.12 0.07 0.00 -0.04 2.34 2.26 1wmtA1 PRO 16 HA -0.15 0.12 0.35 -0.51 4.44 4.25 1wmtA1 PRO 16 HB2 -0.17 0.02 -0.04 -0.04 2.28 2.05 1wmtA1 PRO 16 HB3 -0.10 0.08 0.09 -0.04 2.02 2.05 1wmtA1 PRO 16 HG2 -0.11 0.12 0.12 -0.04 2.03 2.11 1wmtA1 PRO 16 HG3 -0.07 0.04 0.10 -0.04 2.03 2.06 1wmtA1 PRO 16 HD2 -0.11 -0.30 -0.53 -0.04 3.68 2.69 1wmtA1 PRO 16 HD3 -0.09 0.22 0.10 -0.04 3.65 3.84 1wmtA1 CYS 17 H -0.21 0.20 -0.61 -0.55 8.50 7.33 1wmtA1 CYS 17 HA -0.83 0.10 0.53 -0.75 4.58 3.62 1wmtA1 CYS 17 HB2 -0.13 0.02 0.08 -0.04 2.97 2.90 1wmtA1 CYS 17 HB3 -0.09 -0.02 0.04 -0.04 2.97 2.85 1wmtA1 GLU 18 H -0.21 0.37 -0.27 -0.55 8.60 7.94 1wmtA1 GLU 18 HA -0.04 -0.16 0.49 -0.75 4.29 3.82 1wmtA1 GLU 18 HB2 -0.11 0.10 0.09 -0.04 2.09 2.14 1wmtA1 GLU 18 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 1wmtA1 GLU 18 HG2 -0.13 -0.24 0.12 -0.04 2.34 2.06 1wmtA1 GLU 18 HG3 -0.34 0.18 0.46 -0.04 2.34 2.60 1wmtA1 LYS 19 H -0.13 0.63 0.09 -0.55 8.42 8.46 1wmtA1 LYS 19 HA -0.02 0.08 0.39 -0.75 4.32 4.02 1wmtA1 LYS 19 HB2 -0.10 -0.04 0.08 -0.04 1.87 1.76 1wmtA1 LYS 19 HB3 -0.05 0.02 0.01 -0.04 1.79 1.73 1wmtA1 LYS 19 HG2 -0.04 0.02 0.02 -0.04 1.46 1.41 1wmtA1 LYS 19 HG3 -0.09 -0.01 0.06 -0.04 1.46 1.38 1wmtA1 LYS 19 HD2 -0.09 -0.06 -0.15 -0.04 1.69 1.35 1wmtA1 LYS 19 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 1wmtA1 LYS 19 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.92 1wmtA1 LYS 19 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1wmtA1 LYS 20 H -0.19 0.22 -0.46 -0.55 8.42 7.44 1wmtA1 LYS 20 HA 0.01 0.16 0.73 -0.75 4.32 4.46 1wmtA1 LYS 20 HB2 -0.62 -0.04 0.25 -0.04 1.87 1.43 1wmtA1 LYS 20 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 1wmtA1 LYS 20 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.32 1wmtA1 LYS 20 HG3 -0.16 0.02 0.13 -0.04 1.46 1.41 1wmtA1 LYS 20 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1wmtA1 LYS 20 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.56 1wmtA1 LYS 20 HE2 -0.38 0.10 -0.13 -0.04 2.99 2.55 1wmtA1 LYS 20 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.78 1wmtA1 TYR 21 H -0.47 0.09 0.14 -0.55 8.29 7.51 1wmtA1 TYR 21 HA -0.02 0.13 0.53 -0.75 4.56 4.46 1wmtA1 TYR 21 HB2 -0.06 -0.08 0.08 -0.04 3.06 2.96 1wmtA1 TYR 21 HB3 -0.04 0.03 0.12 -0.04 2.98 3.05 1wmtA1 TYR 21 HD2 -0.03 -0.00 -0.19 -0.04 7.15 6.88 1wmtA1 TYR 21 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 1wmtA1 ASN 22 H 0.01 0.04 -0.63 -0.55 8.53 7.41 1wmtA1 ASN 22 HA 0.09 0.22 0.43 -0.75 4.76 4.74 1wmtA1 ASN 22 HB2 0.11 0.03 -0.39 -0.04 2.88 2.60 1wmtA1 ASN 22 HB3 0.18 0.04 0.23 -0.04 2.79 3.20 1wmtA1 ASN 22 HD21 0.21 0.01 0.03 -0.04 7.03 7.24 1wmtA1 ASN 22 HD22 0.16 -0.07 0.01 -0.04 7.74 7.80 1wmtA1 CYS 23 H -0.07 0.02 -0.12 -0.55 8.50 7.79 1wmtA1 CYS 23 HA -1.00 0.24 0.71 -0.75 4.58 3.77 1wmtA1 CYS 23 HB2 -0.14 0.23 -0.29 -0.04 2.97 2.73 1wmtA1 CYS 23 HB3 -0.11 -0.13 -0.07 -0.04 2.97 2.61 1wmtA1 ALA 24 H -0.08 -0.00 -0.34 -0.55 8.40 7.43 1wmtA1 ALA 24 HA 0.04 0.05 0.27 -0.75 4.34 3.95 1wmtA1 ALA 24 HB3 0.18 0.06 -0.00 -0.04 1.41 1.61 1wmtA1 ARG 25 H 0.28 0.14 0.18 -0.55 8.46 8.51 1wmtA1 ARG 25 HA 0.10 0.04 0.36 -0.75 4.34 4.08 1wmtA1 ARG 25 HB2 0.11 -0.03 0.05 -0.04 1.90 1.99 1wmtA1 ARG 25 HB3 0.07 0.01 0.15 -0.04 1.80 1.99 1wmtA1 ARG 25 HG2 0.02 0.02 -0.08 -0.04 1.67 1.59 1wmtA1 ARG 25 HG3 -0.12 -0.00 -0.09 -0.04 1.67 1.41 1wmtA1 ARG 25 HD2 0.09 0.04 0.00 -0.04 3.22 3.31 1wmtA1 ARG 25 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1wmtA1 ALA 26 H 0.24 -0.05 -0.26 -0.55 8.40 7.77 1wmtA1 ALA 26 HA -0.02 0.18 0.68 -0.75 4.34 4.43 1wmtA1 ALA 26 HB3 0.07 -0.04 -0.13 -0.04 1.41 1.28 1wmtA1 LYS 27 H -0.05 0.20 -0.18 -0.55 8.42 7.84 1wmtA1 LYS 27 HA 0.03 0.05 0.90 -0.75 4.32 4.55 1wmtA1 LYS 27 HB2 0.10 0.08 -0.04 -0.04 1.87 1.97 1wmtA1 LYS 27 HB3 0.00 0.04 0.16 -0.04 1.79 1.95 1wmtA1 LYS 27 HG2 0.03 -0.02 -0.27 -0.04 1.46 1.16 1wmtA1 LYS 27 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 1wmtA1 LYS 27 HD2 0.06 0.03 -0.05 -0.04 1.69 1.69 1wmtA1 LYS 27 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 1wmtA1 LYS 27 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1wmtA1 LYS 27 HE3 0.21 0.05 -0.05 -0.04 2.99 3.16 1wmtA1 CYS 28 H 0.02 0.02 -0.01 -0.55 8.50 7.98 1wmtA1 CYS 28 HA 0.04 0.34 0.50 -0.75 4.58 4.70 1wmtA1 CYS 28 HB2 0.03 0.02 -0.74 -0.04 2.97 2.24 1wmtA1 CYS 28 HB3 0.01 -0.14 -0.25 -0.04 2.97 2.55 1wmtA1 MET 29 H 0.07 0.49 0.05 -0.55 8.47 8.53 1wmtA1 MET 29 HA 0.04 0.08 0.75 -0.75 4.52 4.63 1wmtA1 MET 29 HB2 0.05 0.07 -0.03 -0.04 2.15 2.20 1wmtA1 MET 29 HB3 0.04 0.03 -0.09 -0.04 2.03 1.96 1wmtA1 MET 29 HG2 0.02 -0.08 -0.23 -0.04 2.63 2.30 1wmtA1 MET 29 HG3 0.01 0.03 -0.06 -0.04 2.56 2.50 1wmtA1 MET 29 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1wmtA1 ASN 30 H 0.05 0.12 0.11 -0.55 8.53 8.27 1wmtA1 ASN 30 HA 0.09 0.01 0.33 -0.75 4.76 4.44 1wmtA1 ASN 30 HB2 0.32 0.14 0.19 -0.04 2.88 3.48 1wmtA1 ASN 30 HB3 0.16 -0.01 0.08 -0.04 2.79 2.98 1wmtA1 ASN 30 HD21 0.05 0.02 -0.00 -0.04 7.03 7.06 1wmtA1 ASN 30 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 1wmtA1 ARG 31 H -0.00 0.04 -0.20 -0.55 8.46 7.75 1wmtA1 ARG 31 HA -0.13 0.09 0.18 -0.75 4.34 3.73 1wmtA1 ARG 31 HB2 -0.36 -0.01 0.23 -0.04 1.90 1.72 1wmtA1 ARG 31 HB3 -0.12 -0.03 0.09 -0.04 1.80 1.71 1wmtA1 ARG 31 HG2 -0.00 0.37 -0.89 -0.04 1.67 1.11 1wmtA1 ARG 31 HG3 -0.03 -0.01 -0.12 -0.04 1.67 1.47 1wmtA1 ARG 31 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 1wmtA1 ARG 31 HD3 0.02 -0.22 -0.20 -0.04 3.22 2.79 1wmtA1 HIS 32 H 0.02 0.15 -1.12 -0.55 8.41 6.92 1wmtA1 HIS 32 HA -0.00 0.40 0.76 -0.75 4.63 5.03 1wmtA1 HIS 32 HB2 0.03 0.08 0.01 -0.04 3.26 3.35 1wmtA1 HIS 32 HB3 -0.06 -0.12 0.09 -0.04 3.20 3.07 1wmtA1 HIS 32 HD2 -0.03 0.05 -0.49 -0.04 6.97 6.45 1wmtA1 HIS 32 HE1 0.00 -0.15 -0.06 -0.04 7.75 7.50 1wmtA1 CYS 33 H 0.09 0.15 0.12 -0.55 8.50 8.31 1wmtA1 CYS 33 HA 0.04 -0.04 0.43 -0.75 4.58 4.26 1wmtA1 CYS 33 HB2 0.01 -0.08 0.14 -0.04 2.97 3.00 1wmtA1 CYS 33 HB3 0.01 -0.05 -0.06 -0.04 2.97 2.82 1wmtA1 ASN 34 H 0.02 0.01 0.15 -0.55 8.53 8.16 1wmtA1 ASN 34 HA 0.10 0.10 0.92 -0.75 4.76 5.12 1wmtA1 ASN 34 HB2 0.13 0.06 -0.12 -0.04 2.88 2.91 1wmtA1 ASN 34 HB3 -0.04 -0.12 0.29 -0.04 2.79 2.87 1wmtA1 ASN 34 HD21 -0.13 -0.04 -0.09 -0.04 7.03 6.73 1wmtA1 ASN 34 HD22 -0.21 0.16 -0.31 -0.04 7.74 7.34 1wmtA1 CYS 35 H -0.08 0.38 0.17 -0.55 8.50 8.43 1wmtA1 CYS 35 HA -0.52 0.27 0.99 -0.75 4.58 4.57 1wmtA1 CYS 35 HB2 0.01 -0.11 0.10 -0.04 2.97 2.94 1wmtA1 CYS 35 HB3 0.00 0.21 -0.09 -0.04 2.97 3.04 1wmtA1 TYR 36 H 0.11 0.13 0.21 -0.55 8.29 8.19 1wmtA1 TYR 36 HA 0.01 0.16 0.78 -0.75 4.56 4.76 1wmtA1 TYR 36 HB2 -0.03 -0.08 -0.03 -0.04 3.06 2.88 1wmtA1 TYR 36 HB3 -0.01 0.05 0.08 -0.04 2.98 3.06 1wmtA1 TYR 36 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.13 1wmtA1 TYR 36 HE2 -0.00 0.13 0.01 -0.04 6.85 6.94 1wmtA1 ASN 37 H 0.09 -0.04 0.12 -0.55 8.53 8.14 1wmtA1 ASN 37 HA -0.04 0.03 0.28 -0.75 4.76 4.27 1wmtA1 ASN 37 HB2 -0.01 0.08 -0.37 -0.04 2.88 2.54 1wmtA1 ASN 37 HB3 -0.03 0.10 0.18 -0.04 2.79 3.00 1wmtA1 ASN 37 HD21 -0.07 -0.01 -0.18 -0.04 7.03 6.73 1wmtA1 ASN 37 HD22 -0.15 -0.02 -0.06 -0.04 7.74 7.47 1wmtA1 ASN 38 H 0.03 -0.07 -0.39 -0.55 8.53 7.56 1wmtA1 ASN 38 HA -0.02 0.20 0.53 -0.75 4.76 4.72 1wmtA1 ASN 38 HB2 -0.02 -0.11 -0.01 -0.04 2.88 2.70 1wmtA1 ASN 38 HB3 -0.05 -0.01 -0.05 -0.04 2.79 2.64 1wmtA1 ASN 38 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1wmtA1 ASN 38 HD22 -0.01 0.01 0.07 -0.04 7.74 7.77 1wmtA1 CYS 39 H -0.26 -0.08 -0.25 -0.55 8.50 7.37 1wmtA1 CYS 39 HA -0.19 0.05 0.43 -0.75 4.58 4.13 1wmtA1 CYS 39 HB2 -2.96 0.06 -0.01 -0.04 2.97 0.02 1wmtA1 CYS 39 HB3 -1.30 -0.04 0.05 -0.04 2.97 1.64 1wmtA1 PRO 40 HA 0.13 0.08 0.31 -0.51 4.44 4.46 1wmtA1 PRO 40 HB2 0.31 -0.12 0.14 -0.04 2.28 2.57 1wmtA1 PRO 40 HB3 0.16 0.03 0.09 -0.04 2.02 2.25 1wmtA1 PRO 40 HG2 0.21 -0.01 0.11 -0.04 2.03 2.29 1wmtA1 PRO 40 HG3 0.12 0.07 0.13 -0.04 2.03 2.31 1wmtA1 PRO 40 HD2 0.43 -0.00 0.22 -0.04 3.68 4.28 1wmtA1 PRO 40 HD3 0.10 0.39 0.37 -0.04 3.65 4.47 1wmtA1 TRP 41 H 0.91 0.05 -0.11 -0.55 7.97 8.28 1wmtA1 TRP 41 HA 0.02 -0.04 0.16 -0.75 4.62 4.01 1wmtA1 TRP 41 HB2 0.03 0.36 -0.28 -0.04 3.23 3.30 1wmtA1 TRP 41 HB3 0.03 -0.04 0.11 -0.04 3.23 3.29 1wmtA1 TRP 41 HD1 0.03 0.02 0.06 -0.04 7.22 7.28 1wmtA1 TRP 41 HE1 0.03 -0.13 -0.18 -0.04 10.20 9.87 1wmtA1 TRP 41 HE3 0.03 -0.18 -0.26 -0.04 7.59 7.13 1wmtA1 TRP 41 HZ2 0.05 -0.06 -0.07 -0.04 7.44 7.31 1wmtA1 TRP 41 HZ3 0.03 -0.00 0.00 -0.04 7.13 7.12 1wmtA1 TRP 41 HH2 0.04 -0.04 -0.02 -0.04 7.19 7.13