============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 9 0.840 -20.539 1.942 -12.197 -99.200 -91.000 HIS 11 0.900 -26.776 -3.257 -18.776 -99.200 -91.000 PHE 14 1.000 -30.777 5.113 -14.834 -99.200 -91.000 PHE 19 1.000 -15.743 -4.898 -13.080 -99.200 -91.000 TRP 46 1.040 -7.527 3.612 -18.419 -99.200 -91.000 TRP6 46 1.020 -9.482 4.930 -18.352 -99.200 -91.000 PHE 48 1.000 -12.879 0.934 -21.719 -99.200 -91.000 TYR 49 0.840 -9.410 -4.110 -26.424 -99.200 -91.000 TYR 51 0.840 -16.259 -8.239 -32.700 -99.200 -91.000 TYR 54 0.840 -6.878 -12.528 -32.048 -99.200 -91.000 TYR 58 0.840 -6.526 1.663 -30.248 -99.200 -91.000 TRP 59 1.040 -12.720 5.235 -27.164 -99.200 -91.000 TRP6 59 1.020 -14.159 4.439 -25.472 -99.200 -91.000 TYR 66 0.840 -17.713 7.220 -21.866 -99.200 -91.000 PHE 82 1.000 -12.269 -2.178 -19.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1wA9 MET 1 HA 0.01 -0.07 0.20 -0.75 4.52 3.90 2k1wA9 MET 1 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2k1wA9 MET 1 HB3 0.01 0.02 -0.16 -0.04 2.03 1.86 2k1wA9 MET 1 HG2 0.01 0.01 0.00 -0.04 2.63 2.61 2k1wA9 MET 1 HG3 0.01 -0.03 0.07 -0.04 2.56 2.56 2k1wA9 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2k1wA9 ASN 2 H 0.01 0.13 0.11 -0.55 8.53 8.23 2k1wA9 ASN 2 HA 0.01 0.19 0.96 -0.75 4.76 5.17 2k1wA9 ASN 2 HB2 0.01 -0.04 0.07 -0.04 2.88 2.88 2k1wA9 ASN 2 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 2k1wA9 ASN 2 HD21 0.01 -0.00 0.10 -0.04 7.03 7.09 2k1wA9 ASN 2 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 2k1wA9 ALA 3 H 0.02 0.20 0.01 -0.55 8.40 8.08 2k1wA9 ALA 3 HA 0.02 0.08 0.55 -0.75 4.34 4.24 2k1wA9 ALA 3 HB3 0.02 0.04 0.02 -0.04 1.41 1.44 2k1wA9 ALA 4 H 0.02 0.16 -0.03 -0.55 8.40 8.01 2k1wA9 ALA 4 HA 0.04 0.16 0.71 -0.75 4.34 4.50 2k1wA9 ALA 4 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 2k1wA9 GLU 5 H 0.03 0.19 0.09 -0.55 8.60 8.36 2k1wA9 GLU 5 HA 0.00 0.12 0.54 -0.75 4.29 4.20 2k1wA9 GLU 5 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 2k1wA9 GLU 5 HB3 0.00 -0.02 -0.07 -0.04 1.99 1.86 2k1wA9 GLU 5 HG2 0.01 -0.08 -0.24 -0.04 2.34 1.99 2k1wA9 GLU 5 HG3 0.02 0.04 -0.05 -0.04 2.34 2.31 2k1wA9 VAL 6 H -0.02 0.20 0.13 -0.55 8.24 8.00 2k1wA9 VAL 6 HA -0.11 0.09 0.87 -0.75 4.13 4.23 2k1wA9 VAL 6 HB -0.06 0.25 0.20 -0.04 2.12 2.47 2k1wA9 VAL 6 HG13 -0.13 -0.01 -0.16 -0.04 0.97 0.63 2k1wA9 VAL 6 HG23 -0.14 0.04 -0.23 -0.04 0.95 0.58 2k1wA9 ILE 7 H -0.09 0.26 0.15 -0.55 8.25 8.02 2k1wA9 ILE 7 HA -0.20 0.42 1.07 -0.75 4.18 4.72 2k1wA9 ILE 7 HB -0.05 -0.11 -0.04 -0.04 1.89 1.64 2k1wA9 ILE 7 HG12 -0.01 0.03 -0.36 -0.04 1.49 1.11 2k1wA9 ILE 7 HG13 -0.21 -0.05 -0.26 -0.04 1.21 0.64 2k1wA9 ILE 7 HG23 0.01 -0.01 0.13 -0.04 0.93 1.01 2k1wA9 ILE 7 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 2k1wA9 VAL 8 H -0.55 0.34 0.27 -0.55 8.24 7.75 2k1wA9 VAL 8 HA -0.06 0.13 0.96 -0.75 4.13 4.41 2k1wA9 VAL 8 HB -0.12 0.05 -0.01 -0.04 2.12 2.01 2k1wA9 VAL 8 HG13 -0.14 -0.02 -0.28 -0.04 0.97 0.50 2k1wA9 VAL 8 HG23 -0.37 -0.01 -0.10 -0.04 0.95 0.43 2k1wA9 TYR 9 H 0.06 0.59 0.37 -0.55 8.29 8.76 2k1wA9 TYR 9 HA -0.12 0.33 1.18 -0.75 4.56 5.20 2k1wA9 TYR 9 HB2 -0.12 -0.05 0.34 -0.04 3.06 3.18 2k1wA9 TYR 9 HB3 -0.07 0.08 0.04 -0.04 2.98 2.99 2k1wA9 TYR 9 HD2 -0.10 0.02 -0.30 -0.04 7.15 6.73 2k1wA9 TYR 9 HE2 -0.06 0.03 -0.15 -0.04 6.85 6.63 2k1wA9 GLU 10 H 0.06 0.39 0.16 -0.55 8.60 8.66 2k1wA9 GLU 10 HA 0.05 0.16 0.65 -0.75 4.29 4.39 2k1wA9 GLU 10 HB2 0.14 -0.01 0.09 -0.04 2.09 2.26 2k1wA9 GLU 10 HB3 0.04 0.03 0.09 -0.04 1.99 2.12 2k1wA9 GLU 10 HG2 0.22 -0.03 -0.02 -0.04 2.34 2.47 2k1wA9 GLU 10 HG3 0.14 -0.03 -0.16 -0.04 2.34 2.25 2k1wA9 HIS 11 H 0.12 0.13 -0.51 -0.55 8.41 7.60 2k1wA9 HIS 11 HA -0.02 0.23 0.30 -0.75 4.63 4.38 2k1wA9 HIS 11 HB2 0.01 -0.20 -0.34 -0.04 3.26 2.69 2k1wA9 HIS 11 HB3 -0.03 0.15 0.08 -0.04 3.20 3.36 2k1wA9 HIS 11 HD2 0.00 -0.10 0.11 -0.04 6.97 6.94 2k1wA9 HIS 11 HE1 -0.03 -0.09 0.07 -0.04 7.75 7.66 2k1wA9 VAL 12 H 0.08 0.14 0.01 -0.55 8.24 7.91 2k1wA9 VAL 12 HA -0.17 0.04 0.17 -0.75 4.13 3.42 2k1wA9 VAL 12 HB -0.27 0.05 0.01 -0.04 2.12 1.87 2k1wA9 VAL 12 HG13 -0.43 0.04 -0.33 -0.04 0.97 0.21 2k1wA9 VAL 12 HG23 -1.05 -0.07 -0.14 -0.04 0.95 -0.35 2k1wA9 ASN 13 H -0.25 0.14 0.01 -0.55 8.53 7.89 2k1wA9 ASN 13 HA -0.16 0.12 0.31 -0.75 4.76 4.27 2k1wA9 ASN 13 HB2 -0.22 0.04 0.06 -0.04 2.88 2.72 2k1wA9 ASN 13 HB3 -0.01 -0.07 0.09 -0.04 2.79 2.77 2k1wA9 ASN 13 HD21 -0.37 0.00 -0.04 -0.04 7.03 6.58 2k1wA9 ASN 13 HD22 -0.08 0.00 -0.07 -0.04 7.74 7.55 2k1wA9 PHE 14 H -0.36 0.07 -0.20 -0.55 8.34 7.31 2k1wA9 PHE 14 HA 0.00 0.17 0.57 -0.75 4.62 4.61 2k1wA9 PHE 14 HB2 -0.01 0.03 0.17 -0.04 3.15 3.30 2k1wA9 PHE 14 HB3 -0.02 -0.00 0.05 -0.04 3.06 3.04 2k1wA9 PHE 14 HD2 -0.03 0.00 0.03 -0.04 7.28 7.25 2k1wA9 PHE 14 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.30 2k1wA9 PHE 14 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 2k1wA9 GLY 15 H -0.08 0.46 -0.84 -0.55 8.43 7.43 2k1wA9 GLY 15 HA2 -0.04 0.02 0.24 -0.51 4.01 3.71 2k1wA9 GLY 15 HA3 -0.18 0.01 0.43 -0.51 4.01 3.76 2k1wA9 GLY 16 H 0.02 0.22 0.14 -0.55 8.43 8.26 2k1wA9 GLY 16 HA2 0.05 0.07 0.58 -0.51 4.01 4.20 2k1wA9 GLY 16 HA3 0.12 0.04 0.10 -0.51 4.01 3.75 2k1wA9 LYS 17 H 0.10 0.10 0.09 -0.55 8.42 8.16 2k1wA9 LYS 17 HA 0.00 0.17 0.73 -0.75 4.32 4.47 2k1wA9 LYS 17 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 2k1wA9 LYS 17 HB3 0.06 0.01 0.08 -0.04 1.79 1.90 2k1wA9 LYS 17 HG2 0.10 0.07 0.04 -0.04 1.46 1.63 2k1wA9 LYS 17 HG3 0.11 -0.18 -0.01 -0.04 1.46 1.34 2k1wA9 LYS 17 HD2 0.45 -0.03 -0.12 -0.04 1.69 1.96 2k1wA9 LYS 17 HD3 0.27 0.03 -0.23 -0.04 1.68 1.70 2k1wA9 LYS 17 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2k1wA9 LYS 17 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2k1wA9 SER 18 H -0.09 0.23 0.23 -0.55 8.46 8.27 2k1wA9 SER 18 HA -0.59 0.33 0.89 -0.75 4.49 4.36 2k1wA9 SER 18 HB2 -0.73 -0.05 -0.11 -0.04 3.95 3.03 2k1wA9 SER 18 HB3 -2.67 0.07 -0.06 -0.04 3.93 1.23 2k1wA9 PHE 19 H -0.83 0.41 0.28 -0.55 8.34 7.65 2k1wA9 PHE 19 HA -0.09 0.13 0.93 -0.75 4.62 4.84 2k1wA9 PHE 19 HB2 -0.06 0.02 -0.00 -0.04 3.15 3.07 2k1wA9 PHE 19 HB3 -0.07 0.04 -0.02 -0.04 3.06 2.97 2k1wA9 PHE 19 HD2 -0.07 -0.02 -0.11 -0.04 7.28 7.04 2k1wA9 PHE 19 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.25 2k1wA9 PHE 19 HZ 0.07 0.18 -0.04 -0.04 7.32 7.49 2k1wA9 ASP 20 H 0.03 0.19 0.16 -0.55 8.40 8.23 2k1wA9 ASP 20 HA -0.05 0.41 0.92 -0.75 4.63 5.16 2k1wA9 ASP 20 HB2 -0.02 -0.04 -0.09 -0.04 2.71 2.52 2k1wA9 ASP 20 HB3 -0.04 -0.01 -0.05 -0.04 2.70 2.56 2k1wA9 ALA 21 H 0.01 0.54 0.30 -0.55 8.40 8.70 2k1wA9 ALA 21 HA 0.01 0.06 0.54 -0.75 4.34 4.20 2k1wA9 ALA 21 HB3 0.04 0.02 -0.06 -0.04 1.41 1.36 2k1wA9 THR 22 H 0.00 0.09 0.13 -0.55 8.28 7.95 2k1wA9 THR 22 HA -0.00 0.36 0.75 -0.75 4.39 4.75 2k1wA9 THR 22 HB 0.01 -0.06 0.23 -0.04 4.32 4.45 2k1wA9 THR 22 HG23 0.01 -0.06 -0.06 -0.04 1.22 1.07 2k1wA9 SER 23 H 0.00 0.15 0.14 -0.55 8.46 8.20 2k1wA9 SER 23 HA -0.02 0.08 0.48 -0.75 4.49 4.28 2k1wA9 SER 23 HB2 0.00 0.05 0.12 -0.04 3.95 4.09 2k1wA9 SER 23 HB3 0.00 -0.04 0.23 -0.04 3.93 4.08 2k1wA9 ASP 24 H -0.03 0.19 0.34 -0.55 8.40 8.35 2k1wA9 ASP 24 HA -0.02 0.07 0.42 -0.75 4.63 4.34 2k1wA9 ASP 24 HB2 -0.01 -0.08 -0.55 -0.04 2.71 2.02 2k1wA9 ASP 24 HB3 -0.02 -0.03 -0.13 -0.04 2.70 2.48 2k1wA9 GLN 25 H -0.03 0.17 0.20 -0.55 8.47 8.26 2k1wA9 GLN 25 HA -0.06 0.16 0.58 -0.75 4.36 4.29 2k1wA9 GLN 25 HB2 -0.08 0.03 0.15 -0.04 2.15 2.20 2k1wA9 GLN 25 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 2k1wA9 GLN 25 HG2 -0.03 0.01 -0.04 -0.04 2.40 2.29 2k1wA9 GLN 25 HG3 0.00 -0.14 -0.05 -0.04 2.39 2.17 2k1wA9 GLN 25 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 2k1wA9 GLN 25 HE22 0.03 0.12 -0.02 -0.04 7.69 7.78 2k1wA9 PRO 26 HA -0.09 0.09 0.31 -0.51 4.44 4.23 2k1wA9 PRO 26 HB2 -0.15 -0.04 -0.00 -0.04 2.28 2.04 2k1wA9 PRO 26 HB3 -0.10 0.05 0.06 -0.04 2.02 1.98 2k1wA9 PRO 26 HG2 -0.16 0.03 0.09 -0.04 2.03 1.95 2k1wA9 PRO 26 HG3 -0.10 0.06 0.09 -0.04 2.03 2.05 2k1wA9 PRO 26 HD2 -0.16 0.07 0.21 -0.04 3.68 3.76 2k1wA9 PRO 26 HD3 -0.09 0.16 0.24 -0.04 3.65 3.92 2k1wA9 GLY 27 H -0.11 -0.03 -0.54 -0.55 8.43 7.21 2k1wA9 GLY 27 HA2 -0.17 -0.01 0.24 -0.51 4.01 3.55 2k1wA9 GLY 27 HA3 -0.32 0.09 0.36 -0.51 4.01 3.63 2k1wA9 ALA 28 H -0.14 0.09 -0.13 -0.55 8.40 7.67 2k1wA9 ALA 28 HA -0.67 0.09 0.67 -0.75 4.34 3.66 2k1wA9 ALA 28 HB3 -0.12 0.09 -0.06 -0.04 1.41 1.28 2k1wA9 GLY 29 H 0.28 0.20 -0.17 -0.55 8.43 8.19 2k1wA9 GLY 29 HA2 0.32 0.10 0.70 -0.51 4.01 4.61 2k1wA9 GLY 29 HA3 0.27 0.03 0.19 -0.51 4.01 3.99 2k1wA9 ASP 30 H 0.11 0.20 0.06 -0.55 8.40 8.23 2k1wA9 ASP 30 HA 0.03 0.16 0.87 -0.75 4.63 4.94 2k1wA9 ASP 30 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.76 2k1wA9 ASP 30 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.73 2k1wA9 ASN 31 H 0.02 0.39 0.16 -0.55 8.53 8.56 2k1wA9 ASN 31 HA 0.00 0.04 0.58 -0.75 4.76 4.63 2k1wA9 ASN 31 HB2 -0.02 -0.12 -0.32 -0.04 2.88 2.38 2k1wA9 ASN 31 HB3 -0.13 0.13 -0.05 -0.04 2.79 2.70 2k1wA9 ASN 31 HD21 0.05 0.16 0.07 -0.04 7.03 7.27 2k1wA9 ASN 31 HD22 0.09 -0.13 0.11 -0.04 7.74 7.77 2k1wA9 LEU 32 H -0.02 0.14 0.20 -0.55 8.37 8.15 2k1wA9 LEU 32 HA -0.02 0.14 0.81 -0.75 4.35 4.53 2k1wA9 LEU 32 HB2 0.00 -0.01 0.08 -0.04 1.64 1.68 2k1wA9 LEU 32 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 2k1wA9 LEU 32 HG -0.01 -0.10 0.08 -0.04 1.64 1.57 2k1wA9 LEU 32 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2k1wA9 LEU 32 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 2k1wA9 ASN 33 H -0.03 0.09 0.09 -0.55 8.53 8.13 2k1wA9 ASN 33 HA -0.02 -0.04 0.42 -0.75 4.76 4.35 2k1wA9 ASN 33 HB2 0.00 0.01 -0.46 -0.04 2.88 2.39 2k1wA9 ASN 33 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 2k1wA9 ASN 33 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.89 2k1wA9 ASN 33 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2k1wA9 ASP 34 H -0.03 0.09 -0.10 -0.55 8.40 7.82 2k1wA9 ASP 34 HA -0.05 0.19 0.37 -0.75 4.63 4.39 2k1wA9 ASP 34 HB2 -0.02 -0.18 -0.10 -0.04 2.71 2.36 2k1wA9 ASP 34 HB3 -0.02 0.22 0.08 -0.04 2.70 2.94 2k1wA9 LYS 35 H -0.11 0.62 0.01 -0.55 8.42 8.39 2k1wA9 LYS 35 HA -0.00 0.07 0.49 -0.75 4.32 4.12 2k1wA9 LYS 35 HB2 -0.03 0.17 0.06 -0.04 1.87 2.04 2k1wA9 LYS 35 HB3 0.15 0.03 0.01 -0.04 1.79 1.93 2k1wA9 LYS 35 HG2 0.17 0.02 0.02 -0.04 1.46 1.62 2k1wA9 LYS 35 HG3 0.06 -0.07 0.05 -0.04 1.46 1.46 2k1wA9 LYS 35 HD2 0.01 -0.08 -0.36 -0.04 1.69 1.22 2k1wA9 LYS 35 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.60 2k1wA9 LYS 35 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2k1wA9 LYS 35 HE3 0.00 0.01 -0.24 -0.04 2.99 2.72 2k1wA9 ILE 36 H 0.02 0.05 0.07 -0.55 8.25 7.84 2k1wA9 ILE 36 HA -0.03 0.03 0.29 -0.75 4.18 3.72 2k1wA9 ILE 36 HB -0.02 -0.02 0.16 -0.04 1.89 1.96 2k1wA9 ILE 36 HG12 -0.10 -0.19 -0.34 -0.04 1.49 0.81 2k1wA9 ILE 36 HG13 -0.08 0.25 -0.03 -0.04 1.21 1.32 2k1wA9 ILE 36 HG23 -0.04 -0.03 0.03 -0.04 0.93 0.85 2k1wA9 ILE 36 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.66 2k1wA9 SER 37 H -0.08 0.15 0.13 -0.55 8.46 8.10 2k1wA9 SER 37 HA -0.04 0.27 0.61 -0.75 4.49 4.58 2k1wA9 SER 37 HB2 -0.06 0.04 -0.12 -0.04 3.95 3.77 2k1wA9 SER 37 HB3 -0.10 -0.02 -0.11 -0.04 3.93 3.67 2k1wA9 SER 38 H -0.05 0.28 0.18 -0.55 8.46 8.32 2k1wA9 SER 38 HA -0.36 0.24 1.12 -0.75 4.49 4.74 2k1wA9 SER 38 HB2 -0.36 -0.03 0.01 -0.04 3.95 3.53 2k1wA9 SER 38 HB3 -0.41 0.04 0.08 -0.04 3.93 3.60 2k1wA9 ILE 39 H -0.45 0.56 0.30 -0.55 8.25 8.11 2k1wA9 ILE 39 HA -0.13 0.10 1.07 -0.75 4.18 4.46 2k1wA9 ILE 39 HB -0.24 -0.01 0.14 -0.04 1.89 1.74 2k1wA9 ILE 39 HG12 -0.68 0.02 -0.09 -0.04 1.49 0.69 2k1wA9 ILE 39 HG13 -0.27 0.01 -0.03 -0.04 1.21 0.88 2k1wA9 ILE 39 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 2k1wA9 ILE 39 HD13 -0.24 0.03 -0.39 -0.04 0.88 0.24 2k1wA9 LYS 40 H -0.05 0.36 0.16 -0.55 8.42 8.33 2k1wA9 LYS 40 HA 0.08 0.21 0.94 -0.75 4.32 4.79 2k1wA9 LYS 40 HB2 -0.03 -0.05 -0.11 -0.04 1.87 1.64 2k1wA9 LYS 40 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 2k1wA9 LYS 40 HG2 0.05 0.04 -0.22 -0.04 1.46 1.29 2k1wA9 LYS 40 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.35 2k1wA9 LYS 40 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.59 2k1wA9 LYS 40 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 2k1wA9 LYS 40 HE2 0.04 -0.02 -0.23 -0.04 2.99 2.75 2k1wA9 LYS 40 HE3 0.04 0.00 -0.12 -0.04 2.99 2.87 2k1wA9 VAL 41 H 0.20 0.41 0.10 -0.55 8.24 8.40 2k1wA9 VAL 41 HA 0.01 0.08 0.71 -0.75 4.13 4.17 2k1wA9 VAL 41 HB -0.96 0.04 -0.07 -0.04 2.12 1.09 2k1wA9 VAL 41 HG13 -0.16 0.02 -0.03 -0.04 0.97 0.76 2k1wA9 VAL 41 HG23 -0.31 -0.03 -0.23 -0.04 0.95 0.34 2k1wA9 LYS 42 H 0.12 0.25 0.06 -0.55 8.42 8.30 2k1wA9 LYS 42 HA 0.30 0.13 0.92 -0.75 4.32 4.92 2k1wA9 LYS 42 HB2 0.12 -0.04 -0.11 -0.04 1.87 1.79 2k1wA9 LYS 42 HB3 0.10 0.00 0.22 -0.04 1.79 2.08 2k1wA9 LYS 42 HG2 0.11 0.07 -0.02 -0.04 1.46 1.58 2k1wA9 LYS 42 HG3 0.07 -0.02 -0.00 -0.04 1.46 1.47 2k1wA9 LYS 42 HD2 0.12 0.02 -0.14 -0.04 1.69 1.65 2k1wA9 LYS 42 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 2k1wA9 LYS 42 HE2 0.07 -0.01 0.04 -0.04 2.99 3.05 2k1wA9 LYS 42 HE3 0.09 -0.02 -0.22 -0.04 2.99 2.79 2k1wA9 SER 43 H 0.52 0.27 -0.16 -0.55 8.46 8.55 2k1wA9 SER 43 HA 0.16 0.02 0.53 -0.75 4.49 4.45 2k1wA9 SER 43 HB2 0.21 -0.01 -0.04 -0.04 3.95 4.07 2k1wA9 SER 43 HB3 0.13 0.05 0.10 -0.04 3.93 4.17 2k1wA9 GLY 44 H 0.09 0.06 0.10 -0.55 8.43 8.13 2k1wA9 GLY 44 HA2 -0.01 -0.04 0.36 -0.51 4.01 3.80 2k1wA9 GLY 44 HA3 0.06 0.35 0.41 -0.51 4.01 4.32 2k1wA9 THR 45 H -0.05 0.22 0.26 -0.55 8.28 8.16 2k1wA9 THR 45 HA -0.83 0.31 1.03 -0.75 4.39 4.15 2k1wA9 THR 45 HB -0.24 0.02 -0.03 -0.04 4.32 4.03 2k1wA9 THR 45 HG23 -0.18 0.00 -0.17 -0.04 1.22 0.83 2k1wA9 TRP 46 H -0.63 0.53 0.34 -0.55 7.97 7.66 2k1wA9 TRP 46 HA 0.01 0.19 1.06 -0.75 4.62 5.12 2k1wA9 TRP 46 HB2 -0.01 -0.04 -0.14 -0.04 3.23 3.00 2k1wA9 TRP 46 HB3 0.01 0.10 -0.09 -0.04 3.23 3.21 2k1wA9 TRP 46 HD1 0.03 -0.08 -0.34 -0.04 7.22 6.79 2k1wA9 TRP 46 HE1 0.04 0.22 -0.22 -0.04 10.20 10.19 2k1wA9 TRP 46 HE3 0.23 -0.06 -0.06 -0.04 7.59 7.66 2k1wA9 TRP 46 HZ2 0.04 -0.12 -0.35 -0.04 7.44 6.97 2k1wA9 TRP 46 HZ3 0.01 -0.03 -0.03 -0.04 7.13 7.03 2k1wA9 TRP 46 HH2 0.04 -0.03 0.21 -0.04 7.19 7.37 2k1wA9 ARG 47 H 0.18 0.45 0.24 -0.55 8.46 8.78 2k1wA9 ARG 47 HA 0.20 0.05 0.79 -0.75 4.34 4.63 2k1wA9 ARG 47 HB2 0.34 -0.04 0.21 -0.04 1.90 2.37 2k1wA9 ARG 47 HB3 0.54 0.02 -0.03 -0.04 1.80 2.29 2k1wA9 ARG 47 HG2 0.23 0.01 -0.03 -0.04 1.67 1.83 2k1wA9 ARG 47 HG3 0.26 -0.03 -0.16 -0.04 1.67 1.70 2k1wA9 ARG 47 HD2 0.13 0.02 -0.05 -0.04 3.22 3.27 2k1wA9 ARG 47 HD3 0.15 -0.00 0.03 -0.04 3.22 3.36 2k1wA9 PHE 48 H 0.04 0.58 0.27 -0.55 8.34 8.67 2k1wA9 PHE 48 HA -0.16 0.12 0.86 -0.75 4.62 4.69 2k1wA9 PHE 48 HB2 -0.86 0.23 0.25 -0.04 3.15 2.72 2k1wA9 PHE 48 HB3 0.21 -0.05 -0.02 -0.04 3.06 3.16 2k1wA9 PHE 48 HD2 -0.16 0.02 -0.09 -0.04 7.28 7.01 2k1wA9 PHE 48 HE2 -0.55 -0.02 -0.15 -0.04 7.38 6.62 2k1wA9 PHE 48 HZ -1.29 -0.04 -0.15 -0.04 7.32 5.80 2k1wA9 TYR 49 H -0.14 0.42 0.30 -0.55 8.29 8.32 2k1wA9 TYR 49 HA 0.36 0.29 0.68 -0.75 4.56 5.14 2k1wA9 TYR 49 HB2 0.22 -0.11 -0.26 -0.04 3.06 2.87 2k1wA9 TYR 49 HB3 0.30 0.04 -0.24 -0.04 2.98 3.05 2k1wA9 TYR 49 HD2 0.21 -0.04 -0.25 -0.04 7.15 7.03 2k1wA9 TYR 49 HE2 0.07 -0.10 -0.08 -0.04 6.85 6.70 2k1wA9 GLU 50 H 0.33 0.18 0.12 -0.55 8.60 8.68 2k1wA9 GLU 50 HA 0.18 0.08 0.79 -0.75 4.29 4.59 2k1wA9 GLU 50 HB2 0.13 -0.04 0.22 -0.04 2.09 2.37 2k1wA9 GLU 50 HB3 0.01 0.07 0.24 -0.04 1.99 2.27 2k1wA9 GLU 50 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 2k1wA9 GLU 50 HG3 0.19 -0.01 -0.10 -0.04 2.34 2.38 2k1wA9 TYR 51 H 0.34 0.47 -0.09 -0.55 8.29 8.46 2k1wA9 TYR 51 HA 0.06 0.13 0.36 -0.75 4.56 4.36 2k1wA9 TYR 51 HB2 0.10 -0.27 -0.41 -0.04 3.06 2.44 2k1wA9 TYR 51 HB3 0.02 0.15 -0.01 -0.04 2.98 3.10 2k1wA9 TYR 51 HD2 0.02 -0.15 0.14 -0.04 7.15 7.12 2k1wA9 TYR 51 HE2 0.01 -0.07 0.04 -0.04 6.85 6.79 2k1wA9 ILE 52 H 0.26 0.16 0.06 -0.55 8.25 8.18 2k1wA9 ILE 52 HA -0.04 0.08 0.37 -0.75 4.18 3.84 2k1wA9 ILE 52 HB -0.18 0.05 0.07 -0.04 1.89 1.79 2k1wA9 ILE 52 HG12 -1.15 0.08 -0.04 -0.04 1.49 0.34 2k1wA9 ILE 52 HG13 -0.92 -0.24 -0.02 -0.04 1.21 -0.01 2k1wA9 ILE 52 HG23 -0.47 -0.01 -0.39 -0.04 0.93 0.01 2k1wA9 ILE 52 HD13 -0.11 0.01 0.03 -0.04 0.88 0.77 2k1wA9 ASN 53 H -0.13 0.14 0.10 -0.55 8.53 8.09 2k1wA9 ASN 53 HA -0.39 0.14 0.30 -0.75 4.76 4.06 2k1wA9 ASN 53 HB2 0.14 -0.03 0.01 -0.04 2.88 2.96 2k1wA9 ASN 53 HB3 -0.03 0.02 0.05 -0.04 2.79 2.79 2k1wA9 ASN 53 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2k1wA9 ASN 53 HD22 0.17 0.03 -0.05 -0.04 7.74 7.85 2k1wA9 TYR 54 H -0.54 -0.00 -0.63 -0.55 8.29 6.56 2k1wA9 TYR 54 HA -0.10 0.22 0.81 -0.75 4.56 4.73 2k1wA9 TYR 54 HB2 -0.05 0.02 0.13 -0.04 3.06 3.12 2k1wA9 TYR 54 HB3 -0.06 0.04 -0.08 -0.04 2.98 2.83 2k1wA9 TYR 54 HD2 -0.04 0.00 -0.02 -0.04 7.15 7.05 2k1wA9 TYR 54 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 2k1wA9 GLY 55 H -0.12 0.30 -0.33 -0.55 8.43 7.74 2k1wA9 GLY 55 HA2 -0.09 0.03 0.26 -0.51 4.01 3.70 2k1wA9 GLY 55 HA3 -0.20 0.09 0.61 -0.51 4.01 4.00 2k1wA9 GLY 56 H -0.02 0.20 0.09 -0.55 8.43 8.16 2k1wA9 GLY 56 HA2 0.08 0.14 0.47 -0.51 4.01 4.19 2k1wA9 GLY 56 HA3 0.21 0.09 0.09 -0.51 4.01 3.90 2k1wA9 ARG 57 H 0.29 0.16 0.00 -0.55 8.46 8.37 2k1wA9 ARG 57 HA 0.19 0.08 0.59 -0.75 4.34 4.44 2k1wA9 ARG 57 HB2 0.16 0.01 0.08 -0.04 1.90 2.10 2k1wA9 ARG 57 HB3 0.23 -0.09 0.20 -0.04 1.80 2.09 2k1wA9 ARG 57 HG2 0.18 0.14 -0.29 -0.04 1.67 1.67 2k1wA9 ARG 57 HG3 0.08 -0.02 -0.04 -0.04 1.67 1.65 2k1wA9 ARG 57 HD2 0.32 -0.01 -0.09 -0.04 3.22 3.40 2k1wA9 ARG 57 HD3 0.07 0.03 -0.14 -0.04 3.22 3.14 2k1wA9 TYR 58 H 0.30 0.17 0.24 -0.55 8.29 8.44 2k1wA9 TYR 58 HA 0.33 0.15 0.54 -0.75 4.56 4.82 2k1wA9 TYR 58 HB2 0.11 0.03 0.04 -0.04 3.06 3.20 2k1wA9 TYR 58 HB3 0.12 -0.03 0.18 -0.04 2.98 3.21 2k1wA9 TYR 58 HD2 0.18 0.02 -0.03 -0.04 7.15 7.28 2k1wA9 TYR 58 HE2 0.09 -0.02 -0.05 -0.04 6.85 6.82 2k1wA9 TRP 59 H 0.46 0.50 0.22 -0.55 7.97 8.60 2k1wA9 TRP 59 HA -0.34 0.04 0.71 -0.75 4.62 4.27 2k1wA9 TRP 59 HB2 -0.04 0.03 -0.05 -0.04 3.23 3.13 2k1wA9 TRP 59 HB3 0.09 0.10 -0.00 -0.04 3.23 3.38 2k1wA9 TRP 59 HD1 -0.12 0.02 -0.03 -0.04 7.22 7.05 2k1wA9 TRP 59 HE1 -0.15 -0.03 -0.10 -0.04 10.20 9.88 2k1wA9 TRP 59 HE3 0.11 0.03 -0.08 -0.04 7.59 7.62 2k1wA9 TRP 59 HZ2 -0.39 -0.02 -0.08 -0.04 7.44 6.91 2k1wA9 TRP 59 HZ3 -0.31 -0.01 -0.07 -0.04 7.13 6.70 2k1wA9 TRP 59 HH2 -0.09 -0.02 -0.07 -0.04 7.19 6.97 2k1wA9 ASP 60 H -0.40 0.13 0.15 -0.55 8.40 7.73 2k1wA9 ASP 60 HA -0.24 0.28 1.18 -0.75 4.63 5.10 2k1wA9 ASP 60 HB2 -0.04 0.04 -0.05 -0.04 2.71 2.62 2k1wA9 ASP 60 HB3 0.26 -0.08 0.01 -0.04 2.70 2.85 2k1wA9 LEU 61 H -0.36 0.53 0.42 -0.55 8.37 8.41 2k1wA9 LEU 61 HA -0.25 0.07 0.71 -0.75 4.35 4.14 2k1wA9 LEU 61 HB2 -0.17 -0.06 0.10 -0.04 1.64 1.47 2k1wA9 LEU 61 HB3 -0.42 0.02 -0.26 -0.04 1.64 0.94 2k1wA9 LEU 61 HG -0.56 0.00 -0.04 -0.04 1.64 1.01 2k1wA9 LEU 61 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.78 2k1wA9 LEU 61 HD23 -0.58 -0.02 -0.07 -0.04 0.89 0.19 2k1wA9 GLY 62 H -0.28 0.07 0.11 -0.55 8.43 7.78 2k1wA9 GLY 62 HA2 -0.56 0.15 0.61 -0.51 4.01 3.70 2k1wA9 GLY 62 HA3 -0.28 0.01 0.36 -0.51 4.01 3.58 2k1wA9 PRO 63 HA 0.19 0.19 0.61 -0.51 4.44 4.92 2k1wA9 PRO 63 HB2 0.10 0.01 0.17 -0.04 2.28 2.52 2k1wA9 PRO 63 HB3 0.15 -0.18 0.17 -0.04 2.02 2.11 2k1wA9 PRO 63 HG2 -0.02 0.01 0.19 -0.04 2.03 2.17 2k1wA9 PRO 63 HG3 -0.01 -0.02 0.12 -0.04 2.03 2.07 2k1wA9 PRO 63 HD2 -0.14 0.02 0.20 -0.04 3.68 3.72 2k1wA9 PRO 63 HD3 -0.20 0.27 0.19 -0.04 3.65 3.87 2k1wA9 GLY 64 H 0.35 0.38 0.38 -0.55 8.43 9.00 2k1wA9 GLY 64 HA2 0.11 0.03 0.53 -0.51 4.01 4.17 2k1wA9 GLY 64 HA3 0.09 0.03 0.26 -0.51 4.01 3.88 2k1wA9 GLU 65 H 0.11 0.14 0.19 -0.55 8.60 8.49 2k1wA9 GLU 65 HA 0.13 0.48 1.24 -0.75 4.29 5.38 2k1wA9 GLU 65 HB2 0.06 -0.04 0.04 -0.04 2.09 2.10 2k1wA9 GLU 65 HB3 0.05 -0.03 0.12 -0.04 1.99 2.09 2k1wA9 GLU 65 HG2 -0.03 0.06 -0.04 -0.04 2.34 2.29 2k1wA9 GLU 65 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.19 2k1wA9 TYR 66 H 0.02 0.55 0.34 -0.55 8.29 8.66 2k1wA9 TYR 66 HA -0.00 0.08 0.57 -0.75 4.56 4.46 2k1wA9 TYR 66 HB2 0.02 -0.04 0.09 -0.04 3.06 3.09 2k1wA9 TYR 66 HB3 0.05 0.06 -0.38 -0.04 2.98 2.67 2k1wA9 TYR 66 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 2k1wA9 TYR 66 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.77 2k1wA9 SER 67 H 0.09 0.16 0.03 -0.55 8.46 8.20 2k1wA9 SER 67 HA -0.46 0.29 0.84 -0.75 4.49 4.40 2k1wA9 SER 67 HB2 -0.22 0.03 0.03 -0.04 3.95 3.75 2k1wA9 SER 67 HB3 -0.09 -0.06 0.01 -0.04 3.93 3.75 2k1wA9 SER 68 H -0.04 0.19 0.08 -0.55 8.46 8.14 2k1wA9 SER 68 HA 0.06 0.15 0.62 -0.75 4.49 4.56 2k1wA9 SER 68 HB2 0.17 0.13 -0.02 -0.04 3.95 4.19 2k1wA9 SER 68 HB3 0.03 -0.40 0.10 -0.04 3.93 3.62 2k1wA9 VAL 69 H 0.00 -0.09 0.17 -0.55 8.24 7.77 2k1wA9 VAL 69 HA -0.01 0.16 0.48 -0.75 4.13 4.01 2k1wA9 VAL 69 HB -0.00 0.13 -0.26 -0.04 2.12 1.95 2k1wA9 VAL 69 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2k1wA9 VAL 69 HG23 0.00 -0.00 0.12 -0.04 0.95 1.03 2k1wA9 GLU 70 H -0.02 -0.17 0.15 -0.55 8.60 8.01 2k1wA9 GLU 70 HA -0.02 0.15 0.32 -0.75 4.29 3.98 2k1wA9 GLU 70 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 2k1wA9 GLU 70 HB3 -0.01 0.27 0.26 -0.04 1.99 2.47 2k1wA9 GLU 70 HG2 -0.01 0.12 -0.35 -0.04 2.34 2.06 2k1wA9 GLU 70 HG3 -0.01 -0.28 -0.12 -0.04 2.34 1.89 2k1wA9 SER 71 H -0.03 -0.09 0.17 -0.55 8.46 7.96 2k1wA9 SER 71 HA -0.07 0.24 0.68 -0.75 4.49 4.58 2k1wA9 SER 71 HB2 -0.05 0.03 0.10 -0.04 3.95 3.98 2k1wA9 SER 71 HB3 -0.06 -0.04 0.12 -0.04 3.93 3.91 2k1wA9 ALA 72 H -0.08 -0.02 -0.69 -0.55 8.40 7.07 2k1wA9 ALA 72 HA -0.29 0.24 0.74 -0.75 4.34 4.27 2k1wA9 ALA 72 HB3 -0.14 -0.01 -0.02 -0.04 1.41 1.20 2k1wA9 GLY 73 H -0.09 0.09 -0.19 -0.55 8.43 7.70 2k1wA9 GLY 73 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 2k1wA9 GLY 73 HA3 -0.05 0.11 0.34 -0.51 4.01 3.89 2k1wA9 ILE 74 H -0.02 0.09 -0.01 -0.55 8.25 7.77 2k1wA9 ILE 74 HA -0.02 0.34 0.74 -0.75 4.18 4.49 2k1wA9 ILE 74 HB -0.01 -0.05 0.12 -0.04 1.89 1.91 2k1wA9 ILE 74 HG12 -0.02 0.24 -0.34 -0.04 1.49 1.33 2k1wA9 ILE 74 HG13 -0.03 -0.23 -0.63 -0.04 1.21 0.28 2k1wA9 ILE 74 HG23 -0.01 -0.03 -0.08 -0.04 0.93 0.78 2k1wA9 ILE 74 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 2k1wA9 PRO 75 HA -0.00 0.15 0.67 -0.51 4.44 4.75 2k1wA9 PRO 75 HB2 -0.01 0.06 0.16 -0.04 2.28 2.44 2k1wA9 PRO 75 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2k1wA9 PRO 75 HG2 0.01 0.11 0.06 -0.04 2.03 2.17 2k1wA9 PRO 75 HG3 0.00 -0.01 -0.00 -0.04 2.03 1.98 2k1wA9 PRO 75 HD2 -0.01 0.28 -0.10 -0.04 3.68 3.80 2k1wA9 PRO 75 HD3 -0.01 0.03 -0.10 -0.04 3.65 3.53 2k1wA9 ASP 76 H -0.04 0.27 0.09 -0.55 8.40 8.17 2k1wA9 ASP 76 HA -0.03 -0.21 0.49 -0.75 4.63 4.12 2k1wA9 ASP 76 HB2 -0.05 -0.04 0.02 -0.04 2.71 2.60 2k1wA9 ASP 76 HB3 -0.03 0.27 0.14 -0.04 2.70 3.04 2k1wA9 ASN 77 H -0.04 -0.10 -0.10 -0.55 8.53 7.75 2k1wA9 ASN 77 HA -0.03 0.16 0.42 -0.75 4.76 4.57 2k1wA9 ASN 77 HB2 -0.05 0.02 -0.81 -0.04 2.88 1.99 2k1wA9 ASN 77 HB3 -0.04 0.23 -0.18 -0.04 2.79 2.76 2k1wA9 ASN 77 HD21 0.04 -0.02 -0.12 -0.04 7.03 6.89 2k1wA9 ASN 77 HD22 -0.02 -0.03 -0.13 -0.04 7.74 7.53 2k1wA9 SER 78 H -0.13 0.67 -0.19 -0.55 8.46 8.26 2k1wA9 SER 78 HA -0.05 0.12 0.82 -0.75 4.49 4.63 2k1wA9 SER 78 HB2 -0.10 -0.08 -0.07 -0.04 3.95 3.66 2k1wA9 SER 78 HB3 -0.26 0.08 0.03 -0.04 3.93 3.74 2k1wA9 ILE 79 H -0.01 0.14 0.12 -0.55 8.25 7.95 2k1wA9 ILE 79 HA 0.04 0.03 0.25 -0.75 4.18 3.75 2k1wA9 ILE 79 HB 0.09 0.06 -0.07 -0.04 1.89 1.93 2k1wA9 ILE 79 HG12 0.01 -0.09 -0.35 -0.04 1.49 1.01 2k1wA9 ILE 79 HG13 0.09 -0.01 -0.10 -0.04 1.21 1.16 2k1wA9 ILE 79 HG23 0.07 0.02 -0.17 -0.04 0.93 0.81 2k1wA9 ILE 79 HD13 0.03 0.01 0.01 -0.04 0.88 0.88 2k1wA9 SER 80 H 0.04 0.08 -0.26 -0.55 8.46 7.77 2k1wA9 SER 80 HA 0.15 0.11 0.73 -0.75 4.49 4.73 2k1wA9 SER 80 HB2 0.09 0.26 0.12 -0.04 3.95 4.38 2k1wA9 SER 80 HB3 0.17 -0.07 -0.01 -0.04 3.93 3.98 2k1wA9 SER 81 H 0.15 0.66 0.45 -0.55 8.46 9.17 2k1wA9 SER 81 HA -0.02 -0.10 0.65 -0.75 4.49 4.27 2k1wA9 SER 81 HB2 0.21 0.07 -0.29 -0.04 3.95 3.90 2k1wA9 SER 81 HB3 0.20 -0.01 -0.08 -0.04 3.93 4.00 2k1wA9 PHE 82 H -0.56 0.38 0.24 -0.55 8.34 7.84 2k1wA9 PHE 82 HA -0.91 0.29 0.78 -0.75 4.62 4.03 2k1wA9 PHE 82 HB2 -1.32 0.01 -0.24 -0.04 3.15 1.56 2k1wA9 PHE 82 HB3 -1.26 -0.06 -0.05 -0.04 3.06 1.64 2k1wA9 PHE 82 HD2 -0.49 -0.06 -0.32 -0.04 7.28 6.37 2k1wA9 PHE 82 HE2 -0.12 -0.06 -0.33 -0.04 7.38 6.83 2k1wA9 PHE 82 HZ -0.03 -0.03 -0.32 -0.04 7.32 6.91 2k1wA9 ARG 83 H -0.04 0.24 0.23 -0.55 8.46 8.34 2k1wA9 ARG 83 HA -0.13 0.20 0.78 -0.75 4.34 4.43 2k1wA9 ARG 83 HB2 0.11 -0.07 0.13 -0.04 1.90 2.03 2k1wA9 ARG 83 HB3 0.04 0.04 0.01 -0.04 1.80 1.84 2k1wA9 ARG 83 HG2 0.09 -0.03 -0.05 -0.04 1.67 1.64 2k1wA9 ARG 83 HG3 0.11 -0.02 0.01 -0.04 1.67 1.74 2k1wA9 ARG 83 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2k1wA9 ARG 83 HD3 -0.03 0.08 -0.04 -0.04 3.22 3.20 2k1wA9 GLN 84 H -0.03 0.20 0.18 -0.55 8.47 8.27 2k1wA9 GLN 84 HA 0.39 0.15 0.92 -0.75 4.36 5.07 2k1wA9 GLN 84 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.14 2k1wA9 GLN 84 HB3 0.08 0.08 -0.08 -0.04 2.02 2.05 2k1wA9 GLN 84 HG2 -0.56 -0.01 -0.14 -0.04 2.40 1.65 2k1wA9 GLN 84 HG3 -0.10 0.02 -0.37 -0.04 2.39 1.89 2k1wA9 GLN 84 HE21 -0.40 0.19 -0.09 -0.04 6.97 6.62 2k1wA9 GLN 84 HE22 -0.50 -0.10 0.10 -0.04 7.69 7.15 2k1wA9 ILE 85 H 0.33 0.77 0.26 -0.55 8.25 9.07 2k1wA9 ILE 85 HA 0.09 0.17 0.62 -0.75 4.18 4.31 2k1wA9 ILE 85 HB 0.07 -0.07 0.21 -0.04 1.89 2.06 2k1wA9 ILE 85 HG12 0.12 0.17 0.03 -0.04 1.49 1.76 2k1wA9 ILE 85 HG13 0.06 -0.06 -0.03 -0.04 1.21 1.13 2k1wA9 ILE 85 HG23 0.04 -0.01 0.05 -0.04 0.93 0.97 2k1wA9 ILE 85 HD13 0.07 -0.00 -0.22 -0.04 0.88 0.68