============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 5.324 14.733 9.364 -99.200 -91.000 PHE 19 1.000 2.559 6.742 10.173 -99.200 -91.000 PHE 29 1.000 1.648 12.693 13.258 -99.200 -91.000 PHE 35 1.000 12.259 21.488 18.979 -99.200 -91.000 HIS 37 0.900 9.425 19.777 13.057 -99.200 -91.000 PHE 41 1.000 -3.892 14.118 9.156 -99.200 -91.000 TYR 70 0.840 -2.505 17.050 16.163 -99.200 -91.000 TYR 80 0.840 -7.037 9.410 6.988 -99.200 -91.000 PHE 82 1.000 1.302 12.529 7.946 -99.200 -91.000 TYR 83 0.840 0.499 20.497 4.504 -99.200 -91.000 HIS 87 0.900 10.427 22.695 9.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tefA1 VAL 1 HA -0.09 -0.11 0.22 -0.75 4.13 3.39 1tefA1 VAL 1 HB -0.06 -0.04 0.08 -0.04 2.12 2.07 1tefA1 VAL 1 HG13 -0.12 0.03 -0.10 -0.04 0.97 0.74 1tefA1 VAL 1 HG23 -0.17 0.02 -0.00 -0.04 0.95 0.76 1tefA1 GLU 2 H -0.14 0.10 0.14 -0.55 8.60 8.16 1tefA1 GLU 2 HA -0.21 0.29 1.10 -0.75 4.29 4.73 1tefA1 GLU 2 HB2 -0.09 -0.04 -0.00 -0.04 2.09 1.92 1tefA1 GLU 2 HB3 -0.09 -0.06 0.09 -0.04 1.99 1.88 1tefA1 GLU 2 HG2 -0.07 0.00 -0.27 -0.04 2.34 1.96 1tefA1 GLU 2 HG3 -0.08 0.13 0.05 -0.04 2.34 2.41 1tefA1 VAL 3 H -0.24 0.64 0.32 -0.55 8.24 8.42 1tefA1 VAL 3 HA -0.19 0.26 0.80 -0.75 4.13 4.24 1tefA1 VAL 3 HB -0.43 -0.09 -0.05 -0.04 2.12 1.51 1tefA1 VAL 3 HG13 0.26 0.02 -0.32 -0.04 0.97 0.89 1tefA1 VAL 3 HG23 -0.81 -0.00 -0.31 -0.04 0.95 -0.22 1tefA1 LEU 4 H -0.00 0.70 0.30 -0.55 8.37 8.82 1tefA1 LEU 4 HA 0.04 0.26 0.87 -0.75 4.35 4.76 1tefA1 LEU 4 HB2 0.01 -0.06 0.12 -0.04 1.64 1.67 1tefA1 LEU 4 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 1tefA1 LEU 4 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 1tefA1 LEU 4 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1tefA1 LEU 4 HD23 0.00 0.02 -0.10 -0.04 0.89 0.77 1tefA1 LEU 5 H 0.04 0.64 0.24 -0.55 8.37 8.74 1tefA1 LEU 5 HA -0.26 0.12 0.82 -0.75 4.35 4.27 1tefA1 LEU 5 HB2 0.00 -0.09 0.03 -0.04 1.64 1.54 1tefA1 LEU 5 HB3 -0.65 -0.01 -0.08 -0.04 1.64 0.87 1tefA1 LEU 5 HG 0.14 0.06 -0.45 -0.04 1.64 1.35 1tefA1 LEU 5 HD13 0.10 -0.01 -0.31 -0.04 0.93 0.67 1tefA1 LEU 5 HD23 0.07 0.01 -0.30 -0.04 0.89 0.64 1tefA1 GLY 6 H -0.20 0.65 0.18 -0.55 8.43 8.51 1tefA1 GLY 6 HA2 -0.07 -0.02 0.51 -0.51 4.01 3.91 1tefA1 GLY 6 HA3 0.06 0.40 0.53 -0.51 4.01 4.50 1tefA1 GLY 7 H -0.02 0.49 0.19 -0.55 8.43 8.54 1tefA1 GLY 7 HA2 0.01 0.18 0.69 -0.51 4.01 4.38 1tefA1 GLY 7 HA3 -0.00 -0.07 0.32 -0.51 4.01 3.75 1tefA1 ASP 8 H 0.01 0.20 0.13 -0.55 8.40 8.20 1tefA1 ASP 8 HA 0.00 0.15 0.45 -0.75 4.63 4.48 1tefA1 ASP 8 HB2 0.01 -0.04 0.07 -0.04 2.71 2.70 1tefA1 ASP 8 HB3 0.00 0.04 0.05 -0.04 2.70 2.76 1tefA1 ASP 9 H -0.00 -0.01 -0.33 -0.55 8.40 7.51 1tefA1 ASP 9 HA -0.01 0.20 0.67 -0.75 4.63 4.74 1tefA1 ASP 9 HB2 -0.01 0.06 0.11 -0.04 2.71 2.84 1tefA1 ASP 9 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 1tefA1 GLY 10 H -0.02 0.47 -0.49 -0.55 8.43 7.84 1tefA1 GLY 10 HA2 -0.04 0.06 0.22 -0.51 4.01 3.74 1tefA1 GLY 10 HA3 -0.03 0.14 0.62 -0.51 4.01 4.23 1tefA1 SER 11 H -0.02 -0.08 -0.21 -0.55 8.46 7.61 1tefA1 SER 11 HA -0.03 0.14 0.45 -0.75 4.49 4.29 1tefA1 SER 11 HB2 -0.01 0.10 -0.08 -0.04 3.95 3.92 1tefA1 SER 11 HB3 -0.01 0.04 0.00 -0.04 3.93 3.92 1tefA1 LEU 12 H -0.06 0.23 0.11 -0.55 8.37 8.10 1tefA1 LEU 12 HA -0.11 0.12 0.75 -0.75 4.35 4.35 1tefA1 LEU 12 HB2 -0.09 0.06 0.19 -0.04 1.64 1.76 1tefA1 LEU 12 HB3 -0.20 -0.03 0.10 -0.04 1.64 1.47 1tefA1 LEU 12 HG -0.15 0.00 -0.21 -0.04 1.64 1.23 1tefA1 LEU 12 HD13 -0.15 -0.01 0.06 -0.04 0.93 0.79 1tefA1 LEU 12 HD23 -0.71 0.00 -0.00 -0.04 0.89 0.13 1tefA1 ALA 13 H -0.11 0.26 -0.03 -0.55 8.40 7.97 1tefA1 ALA 13 HA 0.01 0.23 0.94 -0.75 4.34 4.76 1tefA1 ALA 13 HB3 0.02 0.01 -0.23 -0.04 1.41 1.18 1tefA1 PHE 14 H 0.30 0.22 0.10 -0.55 8.34 8.40 1tefA1 PHE 14 HA 0.10 0.25 0.80 -0.75 4.62 5.01 1tefA1 PHE 14 HB2 0.22 -0.01 0.04 -0.04 3.15 3.37 1tefA1 PHE 14 HB3 0.35 0.16 -0.15 -0.04 3.06 3.37 1tefA1 PHE 14 HD2 0.29 0.08 -0.26 -0.04 7.28 7.35 1tefA1 PHE 14 HE2 -0.05 0.04 -0.35 -0.04 7.38 6.97 1tefA1 PHE 14 HZ 0.03 0.04 -0.35 -0.04 7.32 6.99 1tefA1 LEU 15 H 0.15 0.62 0.08 -0.55 8.37 8.67 1tefA1 LEU 15 HA 0.09 0.01 0.76 -0.75 4.35 4.46 1tefA1 LEU 15 HB2 0.03 0.03 0.09 -0.04 1.64 1.76 1tefA1 LEU 15 HB3 0.03 -0.01 0.00 -0.04 1.64 1.61 1tefA1 LEU 15 HG 0.05 -0.02 -0.74 -0.04 1.64 0.89 1tefA1 LEU 15 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.66 1tefA1 LEU 15 HD23 0.04 0.00 -0.12 -0.04 0.89 0.78 1tefA1 PRO 16 HA 0.09 0.05 0.42 -0.51 4.44 4.49 1tefA1 PRO 16 HB2 0.16 0.03 -0.05 -0.04 2.28 2.38 1tefA1 PRO 16 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1tefA1 PRO 16 HG2 -0.41 0.02 -0.12 -0.04 2.03 1.47 1tefA1 PRO 16 HG3 -0.15 0.04 0.04 -0.04 2.03 1.92 1tefA1 PRO 16 HD2 -0.29 0.15 0.39 -0.04 3.68 3.89 1tefA1 PRO 16 HD3 -0.11 0.10 0.26 -0.04 3.65 3.85 1tefA1 GLY 17 H 0.17 0.05 0.19 -0.55 8.43 8.29 1tefA1 GLY 17 HA2 0.33 0.10 0.63 -0.51 4.01 4.56 1tefA1 GLY 17 HA3 0.18 0.06 0.41 -0.51 4.01 4.15 1tefA1 ASP 18 H 0.23 0.09 0.04 -0.55 8.40 8.22 1tefA1 ASP 18 HA 0.02 0.37 0.95 -0.75 4.63 5.22 1tefA1 ASP 18 HB2 0.04 -0.01 -0.06 -0.04 2.71 2.64 1tefA1 ASP 18 HB3 0.07 -0.05 0.16 -0.04 2.70 2.84 1tefA1 PHE 19 H -0.28 0.58 0.31 -0.55 8.34 8.39 1tefA1 PHE 19 HA 0.04 0.10 0.71 -0.75 4.62 4.70 1tefA1 PHE 19 HB2 0.02 0.01 0.10 -0.04 3.15 3.23 1tefA1 PHE 19 HB3 0.04 0.02 -0.23 -0.04 3.06 2.84 1tefA1 PHE 19 HD2 0.05 -0.05 -0.51 -0.04 7.28 6.73 1tefA1 PHE 19 HE2 0.14 0.03 -0.25 -0.04 7.38 7.26 1tefA1 PHE 19 HZ -0.07 -0.03 -0.23 -0.04 7.32 6.94 1tefA1 SER 20 H 0.23 0.23 0.22 -0.55 8.46 8.59 1tefA1 SER 20 HA -0.02 0.26 1.11 -0.75 4.49 5.09 1tefA1 SER 20 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 1tefA1 SER 20 HB3 0.04 0.05 0.03 -0.04 3.93 4.00 1tefA1 VAL 21 H 0.03 0.64 0.39 -0.55 8.24 8.75 1tefA1 VAL 21 HA 0.05 0.11 0.65 -0.75 4.13 4.19 1tefA1 VAL 21 HB 0.02 0.06 0.10 -0.04 2.12 2.26 1tefA1 VAL 21 HG13 0.16 0.00 -0.25 -0.04 0.97 0.85 1tefA1 VAL 21 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.67 1tefA1 ALA 22 H 0.01 0.15 0.15 -0.55 8.40 8.17 1tefA1 ALA 22 HA 0.01 0.04 0.82 -0.75 4.34 4.46 1tefA1 ALA 22 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1tefA1 SER 23 H 0.01 0.56 0.12 -0.55 8.46 8.60 1tefA1 SER 23 HA -0.01 0.08 0.46 -0.75 4.49 4.27 1tefA1 SER 23 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1tefA1 SER 23 HB3 0.00 -0.09 0.12 -0.04 3.93 3.92 1tefA1 GLY 24 H -0.03 0.69 0.39 -0.55 8.43 8.94 1tefA1 GLY 24 HA2 -0.03 -0.06 0.24 -0.51 4.01 3.65 1tefA1 GLY 24 HA3 -0.02 0.04 0.52 -0.51 4.01 4.04 1tefA1 GLU 25 H -0.03 0.64 -0.13 -0.55 8.60 8.54 1tefA1 GLU 25 HA -0.03 0.01 0.66 -0.75 4.29 4.18 1tefA1 GLU 25 HB2 -0.01 -0.08 0.06 -0.04 2.09 2.02 1tefA1 GLU 25 HB3 -0.01 0.03 0.20 -0.04 1.99 2.16 1tefA1 GLU 25 HG2 -0.02 0.32 -0.05 -0.04 2.34 2.55 1tefA1 GLU 25 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.32 1tefA1 GLU 26 H -0.04 0.06 0.16 -0.55 8.60 8.23 1tefA1 GLU 26 HA -0.07 0.04 0.45 -0.75 4.29 3.96 1tefA1 GLU 26 HB2 -0.08 -0.01 -0.08 -0.04 2.09 1.88 1tefA1 GLU 26 HB3 -0.06 -0.06 0.04 -0.04 1.99 1.88 1tefA1 GLU 26 HG2 -0.05 -0.07 0.07 -0.04 2.34 2.25 1tefA1 GLU 26 HG3 -0.08 0.19 -0.26 -0.04 2.34 2.15 1tefA1 ILE 27 H -0.09 0.61 0.39 -0.55 8.25 8.61 1tefA1 ILE 27 HA -0.19 0.41 0.83 -0.75 4.18 4.48 1tefA1 ILE 27 HB -0.12 -0.08 0.12 -0.04 1.89 1.77 1tefA1 ILE 27 HG12 0.09 0.03 -0.13 -0.04 1.49 1.44 1tefA1 ILE 27 HG13 -0.03 0.06 -0.27 -0.04 1.21 0.92 1tefA1 ILE 27 HG23 -0.74 -0.02 -0.23 -0.04 0.93 -0.10 1tefA1 ILE 27 HD13 0.08 -0.04 -0.15 -0.04 0.88 0.73 1tefA1 VAL 28 H -0.26 0.79 0.27 -0.55 8.24 8.49 1tefA1 VAL 28 HA -0.09 0.15 0.91 -0.75 4.13 4.35 1tefA1 VAL 28 HB -0.10 0.03 0.08 -0.04 2.12 2.08 1tefA1 VAL 28 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.63 1tefA1 VAL 28 HG23 -0.08 -0.01 -0.23 -0.04 0.95 0.59 1tefA1 PHE 29 H 0.23 0.73 0.23 -0.55 8.34 8.98 1tefA1 PHE 29 HA 0.03 0.25 0.75 -0.75 4.62 4.90 1tefA1 PHE 29 HB2 0.15 -0.05 0.21 -0.04 3.15 3.43 1tefA1 PHE 29 HB3 0.15 -0.01 -0.09 -0.04 3.06 3.07 1tefA1 PHE 29 HD2 0.19 0.12 -0.12 -0.04 7.28 7.44 1tefA1 PHE 29 HE2 -0.14 0.01 -0.18 -0.04 7.38 7.03 1tefA1 PHE 29 HZ -0.85 -0.01 -0.21 -0.04 7.32 6.21 1tefA1 CYS 30 H 0.08 0.67 0.33 -0.55 8.50 9.04 1tefA1 CYS 30 HA 0.08 0.12 1.07 -0.75 4.58 5.10 1tefA1 CYS 30 HB2 0.02 -0.01 0.05 -0.04 2.97 2.98 1tefA1 CYS 30 HB3 0.02 0.17 -0.11 -0.04 2.97 3.00 1tefA1 ASN 31 H 0.03 0.63 0.29 -0.55 8.53 8.93 1tefA1 ASN 31 HA 0.16 -0.05 0.50 -0.75 4.76 4.61 1tefA1 ASN 31 HB2 -0.15 0.16 0.18 -0.04 2.88 3.02 1tefA1 ASN 31 HB3 -0.27 -0.02 -0.08 -0.04 2.79 2.38 1tefA1 ASN 31 HD21 -0.11 0.18 -0.18 -0.04 7.03 6.88 1tefA1 ASN 31 HD22 -0.45 0.36 -0.12 -0.04 7.74 7.49 1tefA1 ASN 32 H 0.21 0.49 0.42 -0.55 8.53 9.10 1tefA1 ASN 32 HA 0.11 0.15 0.88 -0.75 4.76 5.15 1tefA1 ASN 32 HB2 0.06 -0.06 0.02 -0.04 2.88 2.86 1tefA1 ASN 32 HB3 0.07 0.31 0.06 -0.04 2.79 3.19 1tefA1 ASN 32 HD21 0.03 -0.22 -0.06 -0.04 7.03 6.74 1tefA1 ASN 32 HD22 0.04 0.54 -0.00 -0.04 7.74 8.28 1tefA1 ALA 33 H 0.24 0.70 0.45 -0.55 8.40 9.24 1tefA1 ALA 33 HA 0.04 0.06 0.57 -0.75 4.34 4.25 1tefA1 ALA 33 HB3 0.02 0.01 -0.28 -0.04 1.41 1.11 1tefA1 GLY 34 H -0.29 0.15 0.10 -0.55 8.43 7.84 1tefA1 GLY 34 HA2 -0.18 0.03 0.29 -0.51 4.01 3.63 1tefA1 GLY 34 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 1tefA1 PHE 35 H -0.69 -0.06 -0.40 -0.55 8.34 6.63 1tefA1 PHE 35 HA -0.97 0.09 -0.04 -0.75 4.62 2.94 1tefA1 PHE 35 HB2 -0.10 0.10 0.05 -0.04 3.15 3.16 1tefA1 PHE 35 HB3 0.01 -0.01 -0.11 -0.04 3.06 2.91 1tefA1 PHE 35 HD2 0.03 0.05 -0.35 -0.04 7.28 6.97 1tefA1 PHE 35 HE2 0.01 0.10 -0.22 -0.04 7.38 7.23 1tefA1 PHE 35 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.19 1tefA1 PRO 36 HA 0.09 0.24 0.42 -0.51 4.44 4.68 1tefA1 PRO 36 HB2 -0.03 -0.02 -0.17 -0.04 2.28 2.03 1tefA1 PRO 36 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.93 1tefA1 PRO 36 HG2 -0.08 0.01 0.04 -0.04 2.03 1.96 1tefA1 PRO 36 HG3 -0.02 -0.00 0.04 -0.04 2.03 2.00 1tefA1 PRO 36 HD2 -0.03 0.14 0.30 -0.04 3.68 4.05 1tefA1 PRO 36 HD3 0.04 0.05 0.19 -0.04 3.65 3.89 1tefA1 HIS 37 H 0.07 0.45 0.27 -0.55 8.41 8.66 1tefA1 HIS 37 HA 0.01 0.15 0.79 -0.75 4.63 4.82 1tefA1 HIS 37 HB2 0.04 -0.02 -0.06 -0.04 3.26 3.18 1tefA1 HIS 37 HB3 -0.01 0.06 0.03 -0.04 3.20 3.23 1tefA1 HIS 37 HD2 0.18 -0.06 -0.16 -0.04 6.97 6.89 1tefA1 HIS 37 HE1 -0.07 -0.03 -0.14 -0.04 7.75 7.46 1tefA1 ASN 38 H 0.07 0.11 0.19 -0.55 8.53 8.35 1tefA1 ASN 38 HA -0.03 0.13 0.19 -0.75 4.76 4.29 1tefA1 ASN 38 HB2 -0.14 -0.05 0.15 -0.04 2.88 2.81 1tefA1 ASN 38 HB3 -0.05 0.14 0.15 -0.04 2.79 2.99 1tefA1 ASN 38 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.89 1tefA1 ASN 38 HD22 -0.06 0.47 -0.05 -0.04 7.74 8.06 1tefA1 VAL 39 H -0.26 0.24 0.08 -0.55 8.24 7.75 1tefA1 VAL 39 HA -0.17 0.24 0.80 -0.75 4.13 4.24 1tefA1 VAL 39 HB -0.39 -0.02 0.06 -0.04 2.12 1.73 1tefA1 VAL 39 HG13 -1.14 0.01 -0.19 -0.04 0.97 -0.39 1tefA1 VAL 39 HG23 -0.30 0.01 -0.32 -0.04 0.95 0.31 1tefA1 VAL 40 H -0.39 0.66 0.29 -0.55 8.24 8.25 1tefA1 VAL 40 HA -0.20 0.13 0.97 -0.75 4.13 4.27 1tefA1 VAL 40 HB -1.00 -0.01 0.02 -0.04 2.12 1.10 1tefA1 VAL 40 HG13 -0.17 0.01 -0.14 -0.04 0.97 0.63 1tefA1 VAL 40 HG23 -0.17 0.03 -0.24 -0.04 0.95 0.52 1tefA1 PHE 41 H 0.18 0.19 0.10 -0.55 8.34 8.25 1tefA1 PHE 41 HA 0.07 0.21 0.98 -0.75 4.62 5.13 1tefA1 PHE 41 HB2 0.06 -0.04 0.01 -0.04 3.15 3.13 1tefA1 PHE 41 HB3 0.13 0.08 -0.12 -0.04 3.06 3.11 1tefA1 PHE 41 HD2 0.16 0.02 -0.29 -0.04 7.28 7.13 1tefA1 PHE 41 HE2 0.07 0.12 -0.18 -0.04 7.38 7.34 1tefA1 PHE 41 HZ -0.09 0.02 -0.19 -0.04 7.32 7.02 1tefA1 ASP 42 H 0.22 0.62 0.23 -0.55 8.40 8.93 1tefA1 ASP 42 HA 0.24 0.02 0.48 -0.75 4.63 4.61 1tefA1 ASP 42 HB2 0.30 0.06 -0.01 -0.04 2.71 3.02 1tefA1 ASP 42 HB3 0.16 0.07 0.16 -0.04 2.70 3.05 1tefA1 GLU 43 H 0.12 0.19 0.19 -0.55 8.60 8.55 1tefA1 GLU 43 HA 0.08 0.09 0.22 -0.75 4.29 3.92 1tefA1 GLU 43 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 1tefA1 GLU 43 HB3 0.07 0.02 0.15 -0.04 1.99 2.18 1tefA1 GLU 43 HG2 0.06 -0.10 0.06 -0.04 2.34 2.32 1tefA1 GLU 43 HG3 0.04 0.05 -0.19 -0.04 2.34 2.21 1tefA1 ASP 44 H 0.06 0.03 -0.35 -0.55 8.40 7.59 1tefA1 ASP 44 HA 0.02 0.17 0.71 -0.75 4.63 4.78 1tefA1 ASP 44 HB2 0.03 -0.01 -0.02 -0.04 2.71 2.67 1tefA1 ASP 44 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 1tefA1 GLU 45 H 0.05 0.53 -0.27 -0.55 8.60 8.37 1tefA1 GLU 45 HA -0.00 0.19 0.85 -0.75 4.29 4.58 1tefA1 GLU 45 HB2 0.08 0.03 0.20 -0.04 2.09 2.36 1tefA1 GLU 45 HB3 0.03 -0.01 0.18 -0.04 1.99 2.14 1tefA1 GLU 45 HG2 0.05 -0.18 -0.33 -0.04 2.34 1.84 1tefA1 GLU 45 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.28 1tefA1 ILE 46 H -0.03 0.24 -0.06 -0.55 8.25 7.84 1tefA1 ILE 46 HA -0.32 0.35 0.86 -0.75 4.18 4.31 1tefA1 ILE 46 HB -0.31 0.02 0.04 -0.04 1.89 1.60 1tefA1 ILE 46 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.38 1tefA1 ILE 46 HG13 -0.07 0.14 -0.20 -0.04 1.21 1.03 1tefA1 ILE 46 HG23 0.19 -0.00 -0.19 -0.04 0.93 0.88 1tefA1 ILE 46 HD13 0.02 -0.05 -0.20 -0.04 0.88 0.62 1tefA1 PRO 47 HA -0.14 -0.01 0.41 -0.51 4.44 4.20 1tefA1 PRO 47 HB2 -0.15 -0.03 -0.10 -0.04 2.28 1.96 1tefA1 PRO 47 HB3 -0.11 0.07 0.04 -0.04 2.02 1.98 1tefA1 PRO 47 HG2 -0.38 0.14 -0.34 -0.04 2.03 1.41 1tefA1 PRO 47 HG3 -0.30 -0.03 -0.08 -0.04 2.03 1.57 1tefA1 PRO 47 HD2 -1.17 0.00 0.05 -0.04 3.68 2.52 1tefA1 PRO 47 HD3 -1.17 0.38 0.10 -0.04 3.65 2.93 1tefA1 SER 48 H -0.06 0.08 0.18 -0.55 8.46 8.12 1tefA1 SER 48 HA -0.04 0.06 0.49 -0.75 4.49 4.24 1tefA1 SER 48 HB2 -0.03 0.03 0.17 -0.04 3.95 4.08 1tefA1 SER 48 HB3 -0.03 -0.00 0.10 -0.04 3.93 3.96 1tefA1 GLY 49 H -0.02 0.14 0.17 -0.55 8.43 8.17 1tefA1 GLY 49 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1tefA1 GLY 49 HA3 -0.01 0.11 0.49 -0.51 4.01 4.09 1tefA1 VAL 50 H -0.03 0.46 -0.41 -0.55 8.24 7.71 1tefA1 VAL 50 HA 0.00 0.03 0.54 -0.75 4.13 3.94 1tefA1 VAL 50 HB -0.04 0.13 -0.03 -0.04 2.12 2.14 1tefA1 VAL 50 HG13 0.04 -0.04 -0.25 -0.04 0.97 0.68 1tefA1 VAL 50 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1tefA1 ASP 51 H 0.00 0.18 0.15 -0.55 8.40 8.18 1tefA1 ASP 51 HA 0.01 0.14 0.79 -0.75 4.63 4.81 1tefA1 ASP 51 HB2 0.00 0.13 0.11 -0.04 2.71 2.91 1tefA1 ASP 51 HB3 0.01 -0.01 0.23 -0.04 2.70 2.88 1tefA1 ALA 52 H 0.02 0.28 0.11 -0.55 8.40 8.27 1tefA1 ALA 52 HA 0.04 0.08 0.21 -0.75 4.34 3.91 1tefA1 ALA 52 HB3 0.07 0.05 0.06 -0.04 1.41 1.56 1tefA1 ALA 53 H 0.03 0.04 -0.30 -0.55 8.40 7.62 1tefA1 ALA 53 HA 0.04 0.13 0.41 -0.75 4.34 4.16 1tefA1 ALA 53 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 1tefA1 LYS 54 H 0.02 0.22 -0.23 -0.55 8.42 7.88 1tefA1 LYS 54 HA 0.03 0.14 0.71 -0.75 4.32 4.45 1tefA1 LYS 54 HB2 0.01 0.06 0.14 -0.04 1.87 2.03 1tefA1 LYS 54 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1tefA1 LYS 54 HG2 0.01 0.03 0.03 -0.04 1.46 1.50 1tefA1 LYS 54 HG3 0.01 -0.10 0.02 -0.04 1.46 1.34 1tefA1 LYS 54 HD2 0.00 -0.04 0.07 -0.04 1.69 1.68 1tefA1 LYS 54 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1tefA1 LYS 54 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1tefA1 LYS 54 HE3 0.01 -0.04 0.02 -0.04 2.99 2.94 1tefA1 ILE 55 H 0.01 0.20 -0.16 -0.55 8.25 7.76 1tefA1 ILE 55 HA 0.06 0.20 0.73 -0.75 4.18 4.41 1tefA1 ILE 55 HB -0.38 -0.02 -0.00 -0.04 1.89 1.45 1tefA1 ILE 55 HG12 -0.11 0.02 -0.11 -0.04 1.49 1.25 1tefA1 ILE 55 HG13 -0.13 0.11 -0.10 -0.04 1.21 1.05 1tefA1 ILE 55 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.67 1tefA1 ILE 55 HD13 -0.87 -0.02 -0.15 -0.04 0.88 -0.20 1tefA1 SER 56 H 0.11 0.23 -0.14 -0.55 8.46 8.12 1tefA1 SER 56 HA 0.25 0.09 0.70 -0.75 4.49 4.78 1tefA1 SER 56 HB2 0.06 0.01 0.10 -0.04 3.95 4.07 1tefA1 SER 56 HB3 0.00 0.11 0.19 -0.04 3.93 4.19 1tefA1 MET 57 H -0.35 0.56 0.32 -0.55 8.47 8.46 1tefA1 MET 57 HA -0.22 0.07 0.76 -0.75 4.52 4.38 1tefA1 MET 57 HB2 -0.31 -0.07 0.07 -0.04 2.15 1.80 1tefA1 MET 57 HB3 -0.23 0.04 0.05 -0.04 2.03 1.84 1tefA1 MET 57 HG2 -0.77 0.02 0.06 -0.04 2.63 1.90 1tefA1 MET 57 HG3 -1.49 0.08 0.11 -0.04 2.56 1.22 1tefA1 MET 57 HE3 -0.10 0.06 -0.22 -0.04 2.10 1.79 1tefA1 SER 58 H -0.07 0.11 0.12 -0.55 8.46 8.08 1tefA1 SER 58 HA -0.02 0.08 0.61 -0.75 4.49 4.40 1tefA1 SER 58 HB2 -0.01 0.10 0.14 -0.04 3.95 4.14 1tefA1 SER 58 HB3 -0.03 0.01 0.17 -0.04 3.93 4.04 1tefA1 GLU 59 H -0.01 0.13 0.15 -0.55 8.60 8.33 1tefA1 GLU 59 HA -0.02 0.08 0.23 -0.75 4.29 3.83 1tefA1 GLU 59 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 1tefA1 GLU 59 HB3 0.02 -0.01 0.04 -0.04 1.99 1.99 1tefA1 GLU 59 HG2 0.04 0.01 -0.05 -0.04 2.34 2.31 1tefA1 GLU 59 HG3 0.04 0.01 0.06 -0.04 2.34 2.42 1tefA1 GLU 60 H -0.01 -0.07 -0.45 -0.55 8.60 7.53 1tefA1 GLU 60 HA -0.01 0.15 0.48 -0.75 4.29 4.16 1tefA1 GLU 60 HB2 -0.01 -0.06 -0.04 -0.04 2.09 1.95 1tefA1 GLU 60 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 1tefA1 GLU 60 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 1tefA1 GLU 60 HG3 -0.00 0.05 -0.04 -0.04 2.34 2.31 1tefA1 ASP 61 H -0.03 0.29 -0.21 -0.55 8.40 7.90 1tefA1 ASP 61 HA -0.02 0.07 0.59 -0.75 4.63 4.52 1tefA1 ASP 61 HB2 -0.06 0.00 0.10 -0.04 2.71 2.71 1tefA1 ASP 61 HB3 -0.03 0.04 0.02 -0.04 2.70 2.68 1tefA1 LEU 62 H -0.02 0.20 0.19 -0.55 8.37 8.20 1tefA1 LEU 62 HA -0.02 0.21 0.77 -0.75 4.35 4.55 1tefA1 LEU 62 HB2 -0.01 -0.05 -0.03 -0.04 1.64 1.51 1tefA1 LEU 62 HB3 -0.01 -0.01 -0.18 -0.04 1.64 1.40 1tefA1 LEU 62 HG -0.02 0.08 -0.53 -0.04 1.64 1.12 1tefA1 LEU 62 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1tefA1 LEU 62 HD23 -0.04 0.03 -0.24 -0.04 0.89 0.61 1tefA1 LEU 63 H 0.01 0.84 0.29 -0.55 8.37 8.97 1tefA1 LEU 63 HA -0.01 0.05 0.80 -0.75 4.35 4.44 1tefA1 LEU 63 HB2 0.06 -0.03 0.21 -0.04 1.64 1.84 1tefA1 LEU 63 HB3 -0.01 0.01 0.00 -0.04 1.64 1.61 1tefA1 LEU 63 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1tefA1 LEU 63 HD13 0.11 -0.00 -0.23 -0.04 0.93 0.77 1tefA1 LEU 63 HD23 0.04 0.00 -0.12 -0.04 0.89 0.78 1tefA1 ASN 64 H -0.03 0.20 0.05 -0.55 8.53 8.20 1tefA1 ASN 64 HA 0.08 0.15 0.65 -0.75 4.76 4.89 1tefA1 ASN 64 HB2 0.05 0.04 0.08 -0.04 2.88 3.00 1tefA1 ASN 64 HB3 0.02 -0.01 -0.10 -0.04 2.79 2.66 1tefA1 ASN 64 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1tefA1 ASN 64 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1tefA1 ALA 65 H -0.15 0.07 -0.07 -0.55 8.40 7.70 1tefA1 ALA 65 HA -0.11 0.30 0.90 -0.75 4.34 4.68 1tefA1 ALA 65 HB3 -0.07 -0.00 0.01 -0.04 1.41 1.31 1tefA1 PRO 66 HA -0.71 0.11 0.29 -0.51 4.44 3.62 1tefA1 PRO 66 HB2 -0.03 0.05 -0.04 -0.04 2.28 2.22 1tefA1 PRO 66 HB3 0.09 0.06 0.07 -0.04 2.02 2.20 1tefA1 PRO 66 HG2 -0.03 -0.01 0.08 -0.04 2.03 2.03 1tefA1 PRO 66 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1tefA1 PRO 66 HD2 -0.05 0.06 0.23 -0.04 3.68 3.88 1tefA1 PRO 66 HD3 0.05 0.19 0.15 -0.04 3.65 4.00 1tefA1 GLY 67 H -0.11 0.03 -0.23 -0.55 8.43 7.57 1tefA1 GLY 67 HA2 -0.05 0.25 0.59 -0.51 4.01 4.29 1tefA1 GLY 67 HA3 -0.05 -0.05 0.29 -0.51 4.01 3.69 1tefA1 GLU 68 H -0.15 0.37 -0.33 -0.55 8.60 7.95 1tefA1 GLU 68 HA -0.02 0.09 0.58 -0.75 4.29 4.19 1tefA1 GLU 68 HB2 -0.09 0.03 0.09 -0.04 2.09 2.07 1tefA1 GLU 68 HB3 -0.01 0.07 0.08 -0.04 1.99 2.08 1tefA1 GLU 68 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.33 1tefA1 GLU 68 HG3 -0.08 -0.10 -0.07 -0.04 2.34 2.05 1tefA1 CYS 69 H 0.03 0.20 0.26 -0.55 8.50 8.44 1tefA1 CYS 69 HA 0.09 0.25 0.94 -0.75 4.58 5.11 1tefA1 CYS 69 HB2 0.04 -0.07 -0.14 -0.04 2.97 2.76 1tefA1 CYS 69 HB3 0.07 0.04 -0.26 -0.04 2.97 2.78 1tefA1 TYR 70 H 0.24 0.61 0.27 -0.55 8.29 8.86 1tefA1 TYR 70 HA 0.06 0.12 0.87 -0.75 4.56 4.85 1tefA1 TYR 70 HB2 0.04 -0.01 -0.06 -0.04 3.06 2.99 1tefA1 TYR 70 HB3 0.09 -0.02 0.09 -0.04 2.98 3.10 1tefA1 TYR 70 HD2 0.00 -0.05 -0.04 -0.04 7.15 7.03 1tefA1 TYR 70 HE2 0.07 0.02 -0.09 -0.04 6.85 6.82 1tefA1 LYS 71 H -0.26 0.17 0.15 -0.55 8.42 7.92 1tefA1 LYS 71 HA -0.16 0.35 1.08 -0.75 4.32 4.83 1tefA1 LYS 71 HB2 -0.09 -0.02 -0.02 -0.04 1.87 1.70 1tefA1 LYS 71 HB3 -0.13 -0.05 0.09 -0.04 1.79 1.67 1tefA1 LYS 71 HG2 -0.14 -0.02 -0.50 -0.04 1.46 0.76 1tefA1 LYS 71 HG3 -0.11 0.05 -0.12 -0.04 1.46 1.24 1tefA1 LYS 71 HD2 -0.06 -0.00 -0.08 -0.04 1.69 1.51 1tefA1 LYS 71 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.47 1tefA1 LYS 71 HE2 -0.06 -0.02 -0.13 -0.04 2.99 2.74 1tefA1 LYS 71 HE3 -0.06 0.02 -0.11 -0.04 2.99 2.80 1tefA1 VAL 72 H -0.15 0.68 0.37 -0.55 8.24 8.60 1tefA1 VAL 72 HA -0.17 0.12 0.77 -0.75 4.13 4.09 1tefA1 VAL 72 HB -0.14 0.08 -0.18 -0.04 2.12 1.83 1tefA1 VAL 72 HG13 0.25 -0.00 -0.09 -0.04 0.97 1.08 1tefA1 VAL 72 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.82 1tefA1 THR 73 H -0.08 0.22 0.09 -0.55 8.28 7.96 1tefA1 THR 73 HA -0.08 0.22 0.82 -0.75 4.39 4.60 1tefA1 THR 73 HB -0.06 -0.04 0.06 -0.04 4.32 4.25 1tefA1 THR 73 HG23 -0.05 0.02 -0.33 -0.04 1.22 0.83 1tefA1 LEU 74 H -0.12 0.34 0.03 -0.55 8.37 8.07 1tefA1 LEU 74 HA -0.16 0.10 0.72 -0.75 4.35 4.25 1tefA1 LEU 74 HB2 -0.28 0.06 -0.07 -0.04 1.64 1.31 1tefA1 LEU 74 HB3 -0.54 0.03 -0.09 -0.04 1.64 1.00 1tefA1 LEU 74 HG -0.25 0.01 -0.25 -0.04 1.64 1.11 1tefA1 LEU 74 HD13 -0.80 0.01 -0.16 -0.04 0.93 -0.06 1tefA1 LEU 74 HD23 -0.56 0.02 -0.22 -0.04 0.89 0.09 1tefA1 THR 75 H -0.02 0.05 0.11 -0.55 8.28 7.88 1tefA1 THR 75 HA -0.01 0.05 0.93 -0.75 4.39 4.61 1tefA1 THR 75 HB 0.00 0.02 -0.04 -0.04 4.32 4.27 1tefA1 THR 75 HG23 -0.02 0.03 -0.21 -0.04 1.22 0.97 1tefA1 GLU 76 H 0.07 0.00 0.10 -0.55 8.60 8.23 1tefA1 GLU 76 HA 0.04 0.01 0.43 -0.75 4.29 4.02 1tefA1 GLU 76 HB2 0.11 -0.05 0.07 -0.04 2.09 2.17 1tefA1 GLU 76 HB3 0.02 0.11 -0.03 -0.04 1.99 2.05 1tefA1 GLU 76 HG2 0.01 0.18 -0.01 -0.04 2.34 2.48 1tefA1 GLU 76 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1tefA1 LYS 77 H 0.04 0.04 0.20 -0.55 8.42 8.14 1tefA1 LYS 77 HA 0.09 0.17 0.43 -0.75 4.32 4.26 1tefA1 LYS 77 HB2 0.02 -0.08 0.17 -0.04 1.87 1.93 1tefA1 LYS 77 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 1tefA1 LYS 77 HG2 0.03 0.03 -0.10 -0.04 1.46 1.39 1tefA1 LYS 77 HG3 0.03 0.08 0.03 -0.04 1.46 1.55 1tefA1 LYS 77 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 1tefA1 LYS 77 HD3 0.02 -0.09 0.06 -0.04 1.68 1.63 1tefA1 LYS 77 HE2 0.01 0.09 0.05 -0.04 2.99 3.10 1tefA1 LYS 77 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 1tefA1 GLY 78 H 0.09 0.53 0.41 -0.55 8.43 8.91 1tefA1 GLY 78 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1tefA1 GLY 78 HA3 -0.03 0.15 0.82 -0.51 4.01 4.43 1tefA1 THR 79 H -0.04 0.12 0.17 -0.55 8.28 7.98 1tefA1 THR 79 HA 0.13 0.34 1.18 -0.75 4.39 5.29 1tefA1 THR 79 HB 0.03 0.05 0.03 -0.04 4.32 4.39 1tefA1 THR 79 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 1tefA1 TYR 80 H 0.28 0.54 0.37 -0.55 8.29 8.93 1tefA1 TYR 80 HA 0.13 0.31 1.06 -0.75 4.56 5.31 1tefA1 TYR 80 HB2 0.29 -0.05 0.12 -0.04 3.06 3.37 1tefA1 TYR 80 HB3 0.47 -0.00 -0.05 -0.04 2.98 3.36 1tefA1 TYR 80 HD2 -0.10 0.02 -0.19 -0.04 7.15 6.85 1tefA1 TYR 80 HE2 -0.10 0.04 -0.13 -0.04 6.85 6.62 1tefA1 LYS 81 H 0.18 0.52 0.30 -0.55 8.42 8.86 1tefA1 LYS 81 HA -0.08 0.32 1.17 -0.75 4.32 4.97 1tefA1 LYS 81 HB2 0.06 -0.09 0.20 -0.04 1.87 2.00 1tefA1 LYS 81 HB3 -0.03 0.04 0.16 -0.04 1.79 1.92 1tefA1 LYS 81 HG2 -0.04 0.04 0.04 -0.04 1.46 1.46 1tefA1 LYS 81 HG3 0.02 0.00 -0.05 -0.04 1.46 1.39 1tefA1 LYS 81 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1tefA1 LYS 81 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1tefA1 LYS 81 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1tefA1 LYS 81 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1tefA1 PHE 82 H -0.65 0.63 0.39 -0.55 8.34 8.16 1tefA1 PHE 82 HA -0.23 0.10 1.02 -0.75 4.62 4.75 1tefA1 PHE 82 HB2 -0.87 -0.01 -0.08 -0.04 3.15 2.14 1tefA1 PHE 82 HB3 -1.22 -0.03 -0.28 -0.04 3.06 1.49 1tefA1 PHE 82 HD2 -0.53 0.01 -0.38 -0.04 7.28 6.33 1tefA1 PHE 82 HE2 -1.08 0.00 -0.32 -0.04 7.38 5.94 1tefA1 PHE 82 HZ 0.19 0.10 -0.21 -0.04 7.32 7.36 1tefA1 TYR 83 H -0.34 0.60 0.39 -0.55 8.29 8.39 1tefA1 TYR 83 HA 0.18 0.15 0.80 -0.75 4.56 4.93 1tefA1 TYR 83 HB2 0.09 0.11 0.11 -0.04 3.06 3.32 1tefA1 TYR 83 HB3 0.01 0.03 -0.07 -0.04 2.98 2.91 1tefA1 TYR 83 HD2 0.02 0.01 -0.50 -0.04 7.15 6.64 1tefA1 TYR 83 HE2 0.02 -0.05 -0.18 -0.04 6.85 6.60 1tefA1 CYS 84 H 0.42 0.65 0.22 -0.55 8.50 9.24 1tefA1 CYS 84 HA 0.12 0.21 0.79 -0.75 4.58 4.95 1tefA1 CYS 84 HB2 0.04 0.14 0.07 -0.04 2.97 3.17 1tefA1 CYS 84 HB3 0.18 0.04 0.13 -0.04 2.97 3.28 1tefA1 SER 85 H 0.07 0.16 0.02 -0.55 8.46 8.16 1tefA1 SER 85 HA 0.31 0.02 0.21 -0.75 4.49 4.27 1tefA1 SER 85 HB2 0.02 0.10 0.11 -0.04 3.95 4.14 1tefA1 SER 85 HB3 0.07 0.00 -0.02 -0.04 3.93 3.95 1tefA1 PRO 86 HA -0.08 0.08 0.48 -0.51 4.44 4.41 1tefA1 PRO 86 HB2 -0.57 0.11 -0.03 -0.04 2.28 1.75 1tefA1 PRO 86 HB3 -0.18 0.02 0.06 -0.04 2.02 1.88 1tefA1 PRO 86 HG2 -0.38 0.08 -0.01 -0.04 2.03 1.68 1tefA1 PRO 86 HG3 -0.18 0.07 -0.12 -0.04 2.03 1.76 1tefA1 PRO 86 HD2 -0.02 -0.13 0.01 -0.04 3.68 3.50 1tefA1 PRO 86 HD3 -0.05 0.21 0.04 -0.04 3.65 3.81 1tefA1 HIS 87 H 0.01 0.17 -0.50 -0.55 8.41 7.55 1tefA1 HIS 87 HA 0.04 0.20 0.88 -0.75 4.63 4.99 1tefA1 HIS 87 HB2 0.09 0.01 0.03 -0.04 3.26 3.34 1tefA1 HIS 87 HB3 0.05 -0.04 0.15 -0.04 3.20 3.32 1tefA1 HIS 87 HD2 0.01 0.03 -0.12 -0.04 6.97 6.85 1tefA1 HIS 87 HE1 -0.24 0.41 0.06 -0.04 7.75 7.93 1tefA1 GLN 88 H 0.09 0.41 -0.12 -0.55 8.47 8.31 1tefA1 GLN 88 HA 0.11 0.08 0.37 -0.75 4.36 4.16 1tefA1 GLN 88 HB2 0.06 0.10 0.05 -0.04 2.15 2.32 1tefA1 GLN 88 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.03 1tefA1 GLN 88 HG2 -0.16 -0.01 -0.19 -0.04 2.40 2.00 1tefA1 GLN 88 HG3 -0.22 -0.00 -0.03 -0.04 2.39 2.09 1tefA1 GLN 88 HE21 -0.76 -0.04 -0.08 -0.04 6.97 6.05 1tefA1 GLN 88 HE22 -0.57 0.01 -0.09 -0.04 7.69 7.00 1tefA1 GLY 89 H 0.03 0.19 -0.16 -0.55 8.43 7.93 1tefA1 GLY 89 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 1tefA1 GLY 89 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 1tefA1 ALA 90 H 0.07 0.20 -0.56 -0.55 8.40 7.57 1tefA1 ALA 90 HA 0.02 0.16 0.86 -0.75 4.34 4.62 1tefA1 ALA 90 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1tefA1 GLY 91 H 0.04 0.40 -0.25 -0.55 8.43 8.08 1tefA1 GLY 91 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 1tefA1 GLY 91 HA3 0.03 0.08 0.64 -0.51 4.01 4.25 1tefA1 MET 92 H 0.10 0.41 -0.04 -0.55 8.47 8.40 1tefA1 MET 92 HA 0.11 0.17 0.72 -0.75 4.52 4.78 1tefA1 MET 92 HB2 0.06 0.09 -0.00 -0.04 2.15 2.25 1tefA1 MET 92 HB3 0.17 -0.16 0.04 -0.04 2.03 2.04 1tefA1 MET 92 HG2 -0.29 -0.09 -0.20 -0.04 2.63 2.01 1tefA1 MET 92 HG3 -0.22 -0.03 -0.36 -0.04 2.56 1.90 1tefA1 MET 92 HE3 -1.05 -0.01 -0.23 -0.04 2.10 0.77 1tefA1 VAL 93 H 0.19 0.51 0.36 -0.55 8.24 8.76 1tefA1 VAL 93 HA 0.16 0.10 1.04 -0.75 4.13 4.68 1tefA1 VAL 93 HB -0.05 0.06 0.17 -0.04 2.12 2.26 1tefA1 VAL 93 HG13 0.07 -0.04 -0.24 -0.04 0.97 0.71 1tefA1 VAL 93 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.87 1tefA1 GLY 94 H -0.73 0.67 0.41 -0.55 8.43 8.23 1tefA1 GLY 94 HA2 -0.30 0.22 0.85 -0.51 4.01 4.27 1tefA1 GLY 94 HA3 -1.11 -0.01 0.38 -0.51 4.01 2.77 1tefA1 LYS 95 H -0.24 0.78 0.43 -0.55 8.42 8.84 1tefA1 LYS 95 HA -0.18 0.30 1.04 -0.75 4.32 4.72 1tefA1 LYS 95 HB2 -0.13 -0.01 -0.08 -0.04 1.87 1.62 1tefA1 LYS 95 HB3 -0.09 -0.06 0.16 -0.04 1.79 1.76 1tefA1 LYS 95 HG2 -0.04 -0.00 -0.21 -0.04 1.46 1.16 1tefA1 LYS 95 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.40 1tefA1 LYS 95 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.57 1tefA1 LYS 95 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 1tefA1 LYS 95 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 1tefA1 LYS 95 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1tefA1 VAL 96 H 0.13 0.57 0.36 -0.55 8.24 8.74 1tefA1 VAL 96 HA -0.56 0.33 1.02 -0.75 4.13 4.15 1tefA1 VAL 96 HB -0.76 0.01 -0.14 -0.04 2.12 1.19 1tefA1 VAL 96 HG13 0.15 -0.00 -0.07 -0.04 0.97 1.01 1tefA1 VAL 96 HG23 -0.28 0.00 -0.29 -0.04 0.95 0.35 1tefA1 THR 97 H -0.14 0.65 0.41 -0.55 8.28 8.65 1tefA1 THR 97 HA 0.06 0.22 0.90 -0.75 4.39 4.81 1tefA1 THR 97 HB -0.01 -0.03 0.13 -0.04 4.32 4.37 1tefA1 THR 97 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.99 1tefA1 VAL 98 H 0.12 0.71 0.30 -0.55 8.24 8.81 1tefA1 VAL 98 HA 0.02 0.30 0.74 -0.75 4.13 4.43 1tefA1 VAL 98 HB 0.19 -0.01 0.17 -0.04 2.12 2.43 1tefA1 VAL 98 HG13 0.02 -0.01 -0.43 -0.04 0.97 0.50 1tefA1 VAL 98 HG23 -0.13 -0.01 -0.22 -0.04 0.95 0.55 1tefA1 ASN 99 H 0.02 0.58 0.27 -0.55 8.53 8.85 1tefA1 ASN 99 HA 0.02 0.19 0.72 -0.75 4.76 4.95 1tefA1 ASN 99 HB2 0.02 0.01 0.00 -0.04 2.88 2.87 1tefA1 ASN 99 HB3 0.02 0.01 -0.27 -0.04 2.79 2.52 1tefA1 ASN 99 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 1tefA1 ASN 99 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.63