============================================================================= 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 7.220 -22.701 -10.734 -99.200 -91.000 HIS 11 0.900 6.622 -30.893 -4.813 -99.200 -91.000 PHE 14 1.000 9.987 -33.558 -12.471 -99.200 -91.000 PHE 19 1.000 3.556 -20.801 -3.507 -99.200 -91.000 TRP 46 1.040 13.439 -11.131 -3.771 -99.200 -91.000 TRP6 46 1.020 12.969 -13.113 -4.962 -99.200 -91.000 PHE 48 1.000 15.953 -17.330 -0.314 -99.200 -91.000 TYR 49 0.840 17.239 -13.739 6.197 -99.200 -91.000 TYR 51 0.840 22.408 -21.089 12.329 -99.200 -91.000 TYR 54 0.840 16.686 -12.397 17.261 -99.200 -91.000 TYR 58 0.840 23.410 -10.417 3.318 -99.200 -91.000 TRP 59 1.040 22.644 -16.649 -1.707 -99.200 -91.000 TRP6 59 1.020 20.827 -18.150 -1.792 -99.200 -91.000 TYR 66 0.840 18.729 -19.410 -8.251 -99.200 -91.000 PHE 82 1.000 11.784 -16.372 0.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1xA12 MET 1 HA -0.06 -0.10 0.23 -0.75 4.52 3.84 2k1xA12 MET 1 HB2 -0.03 -0.01 0.13 -0.04 2.15 2.20 2k1xA12 MET 1 HB3 -0.03 0.01 0.07 -0.04 2.03 2.04 2k1xA12 MET 1 HG2 -0.03 0.01 0.05 -0.04 2.63 2.61 2k1xA12 MET 1 HG3 -0.04 -0.02 0.08 -0.04 2.56 2.53 2k1xA12 MET 1 HE3 -0.03 -0.00 0.02 -0.04 2.10 2.05 2k1xA12 ASN 2 H -0.08 0.08 0.10 -0.55 8.53 8.08 2k1xA12 ASN 2 HA -0.04 0.12 0.81 -0.75 4.76 4.90 2k1xA12 ASN 2 HB2 -0.11 0.02 0.13 -0.04 2.88 2.88 2k1xA12 ASN 2 HB3 -0.05 -0.01 -0.04 -0.04 2.79 2.64 2k1xA12 ASN 2 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.97 2k1xA12 ASN 2 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.59 2k1xA12 ALA 3 H -0.01 0.15 0.11 -0.55 8.40 8.10 2k1xA12 ALA 3 HA -0.01 0.14 0.58 -0.75 4.34 4.31 2k1xA12 ALA 3 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2k1xA12 ALA 4 H 0.00 0.43 0.11 -0.55 8.40 8.39 2k1xA12 ALA 4 HA 0.08 0.03 0.40 -0.75 4.34 4.10 2k1xA12 ALA 4 HB3 0.11 0.08 -0.28 -0.04 1.41 1.28 2k1xA12 GLU 5 H 0.13 0.15 -0.00 -0.55 8.60 8.33 2k1xA12 GLU 5 HA 0.07 0.17 0.63 -0.75 4.29 4.41 2k1xA12 GLU 5 HB2 0.08 -0.02 0.06 -0.04 2.09 2.16 2k1xA12 GLU 5 HB3 0.12 0.02 0.07 -0.04 1.99 2.16 2k1xA12 GLU 5 HG2 0.09 -0.03 -0.15 -0.04 2.34 2.21 2k1xA12 GLU 5 HG3 0.06 0.05 -0.10 -0.04 2.34 2.31 2k1xA12 VAL 6 H 0.03 0.40 0.14 -0.55 8.24 8.26 2k1xA12 VAL 6 HA 0.37 0.11 0.92 -0.75 4.13 4.78 2k1xA12 VAL 6 HB -0.26 0.07 0.13 -0.04 2.12 2.01 2k1xA12 VAL 6 HG13 -0.81 -0.01 -0.12 -0.04 0.97 -0.01 2k1xA12 VAL 6 HG23 -0.59 0.02 -0.32 -0.04 0.95 0.02 2k1xA12 ILE 7 H 0.31 0.33 0.16 -0.55 8.25 8.51 2k1xA12 ILE 7 HA 0.13 0.47 1.13 -0.75 4.18 5.16 2k1xA12 ILE 7 HB 0.12 0.01 -0.10 -0.04 1.89 1.88 2k1xA12 ILE 7 HG12 0.24 -0.07 -0.35 -0.04 1.49 1.27 2k1xA12 ILE 7 HG13 0.07 0.01 -0.21 -0.04 1.21 1.05 2k1xA12 ILE 7 HG23 0.17 0.06 -0.02 -0.04 0.93 1.10 2k1xA12 ILE 7 HD13 0.15 -0.01 -0.14 -0.04 0.88 0.83 2k1xA12 VAL 8 H 0.18 0.30 0.25 -0.55 8.24 8.42 2k1xA12 VAL 8 HA 0.23 0.06 1.09 -0.75 4.13 4.76 2k1xA12 VAL 8 HB 0.18 0.12 0.14 -0.04 2.12 2.52 2k1xA12 VAL 8 HG13 0.21 0.03 -0.27 -0.04 0.97 0.90 2k1xA12 VAL 8 HG23 0.34 0.00 -0.09 -0.04 0.95 1.15 2k1xA12 TYR 9 H 0.29 0.39 0.29 -0.55 8.29 8.71 2k1xA12 TYR 9 HA -0.24 0.15 0.99 -0.75 4.56 4.71 2k1xA12 TYR 9 HB2 -0.00 -0.06 0.19 -0.04 3.06 3.15 2k1xA12 TYR 9 HB3 -0.02 0.04 -0.01 -0.04 2.98 2.95 2k1xA12 TYR 9 HD2 -0.02 -0.05 -0.25 -0.04 7.15 6.79 2k1xA12 TYR 9 HE2 -0.01 0.02 -0.15 -0.04 6.85 6.66 2k1xA12 GLU 10 H -0.26 0.67 0.22 -0.55 8.60 8.69 2k1xA12 GLU 10 HA 0.14 0.17 0.73 -0.75 4.29 4.57 2k1xA12 GLU 10 HB2 0.10 0.02 0.03 -0.04 2.09 2.21 2k1xA12 GLU 10 HB3 -0.04 -0.08 0.19 -0.04 1.99 2.02 2k1xA12 GLU 10 HG2 0.09 -0.03 0.16 -0.04 2.34 2.53 2k1xA12 GLU 10 HG3 0.17 0.02 0.08 -0.04 2.34 2.58 2k1xA12 HIS 11 H 0.19 0.27 -0.43 -0.55 8.41 7.90 2k1xA12 HIS 11 HA 0.07 0.22 0.42 -0.75 4.63 4.58 2k1xA12 HIS 11 HB2 0.04 -0.16 -0.36 -0.04 3.26 2.74 2k1xA12 HIS 11 HB3 0.07 0.01 0.04 -0.04 3.20 3.28 2k1xA12 HIS 11 HD2 0.01 0.25 0.15 -0.04 6.97 7.33 2k1xA12 HIS 11 HE1 0.03 -0.03 0.08 -0.04 7.75 7.80 2k1xA12 VAL 12 H -0.02 0.17 0.06 -0.55 8.24 7.90 2k1xA12 VAL 12 HA 0.07 0.10 0.29 -0.75 4.13 3.84 2k1xA12 VAL 12 HB 0.56 -0.03 -0.16 -0.04 2.12 2.45 2k1xA12 VAL 12 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.82 2k1xA12 VAL 12 HG23 0.03 0.04 -0.03 -0.04 0.95 0.95 2k1xA12 ASN 13 H 0.06 0.19 -0.00 -0.55 8.53 8.23 2k1xA12 ASN 13 HA -0.01 0.14 0.55 -0.75 4.76 4.69 2k1xA12 ASN 13 HB2 -0.08 0.04 0.14 -0.04 2.88 2.95 2k1xA12 ASN 13 HB3 -0.10 -0.00 0.03 -0.04 2.79 2.67 2k1xA12 ASN 13 HD21 -0.04 0.02 0.09 -0.04 7.03 7.06 2k1xA12 ASN 13 HD22 -0.07 0.02 0.01 -0.04 7.74 7.65 2k1xA12 PHE 14 H 0.31 0.25 -0.58 -0.55 8.34 7.76 2k1xA12 PHE 14 HA 0.01 0.09 0.29 -0.75 4.62 4.26 2k1xA12 PHE 14 HB2 0.00 0.02 0.16 -0.04 3.15 3.28 2k1xA12 PHE 14 HB3 -0.01 0.15 -0.36 -0.04 3.06 2.80 2k1xA12 PHE 14 HD2 0.00 -0.09 -0.23 -0.04 7.28 6.92 2k1xA12 PHE 14 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 2k1xA12 PHE 14 HZ -0.01 0.01 -0.06 -0.04 7.32 7.23 2k1xA12 GLY 15 H 0.08 0.03 0.08 -0.55 8.43 8.08 2k1xA12 GLY 15 HA2 -0.10 0.06 0.27 -0.51 4.01 3.73 2k1xA12 GLY 15 HA3 -0.35 0.15 0.64 -0.51 4.01 3.94 2k1xA12 GLY 16 H 0.11 0.10 0.19 -0.55 8.43 8.28 2k1xA12 GLY 16 HA2 0.04 0.21 0.78 -0.51 4.01 4.54 2k1xA12 GLY 16 HA3 0.20 0.04 0.21 -0.51 4.01 3.94 2k1xA12 LYS 17 H -0.11 0.17 0.08 -0.55 8.42 8.01 2k1xA12 LYS 17 HA -0.22 0.18 0.74 -0.75 4.32 4.27 2k1xA12 LYS 17 HB2 -0.22 0.05 0.14 -0.04 1.87 1.81 2k1xA12 LYS 17 HB3 -0.13 0.03 0.08 -0.04 1.79 1.72 2k1xA12 LYS 17 HG2 -0.14 0.06 0.10 -0.04 1.46 1.43 2k1xA12 LYS 17 HG3 -0.34 -0.15 -0.08 -0.04 1.46 0.85 2k1xA12 LYS 17 HD2 0.16 0.02 0.01 -0.04 1.69 1.83 2k1xA12 LYS 17 HD3 0.03 0.04 -0.05 -0.04 1.68 1.67 2k1xA12 LYS 17 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 2k1xA12 LYS 17 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.93 2k1xA12 SER 18 H -0.46 0.24 0.22 -0.55 8.46 7.91 2k1xA12 SER 18 HA -0.96 0.22 0.91 -0.75 4.49 3.91 2k1xA12 SER 18 HB2 -1.04 0.02 -0.14 -0.04 3.95 2.75 2k1xA12 SER 18 HB3 -2.03 0.01 -0.26 -0.04 3.93 1.61 2k1xA12 PHE 19 H -0.36 0.41 0.18 -0.55 8.34 8.01 2k1xA12 PHE 19 HA -0.07 0.14 1.03 -0.75 4.62 4.97 2k1xA12 PHE 19 HB2 -0.02 0.02 0.29 -0.04 3.15 3.39 2k1xA12 PHE 19 HB3 -0.04 -0.01 0.13 -0.04 3.06 3.10 2k1xA12 PHE 19 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 2k1xA12 PHE 19 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 2k1xA12 PHE 19 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.24 2k1xA12 ASP 20 H 0.06 0.20 0.03 -0.55 8.40 8.14 2k1xA12 ASP 20 HA 0.06 0.28 0.87 -0.75 4.63 5.09 2k1xA12 ASP 20 HB2 0.03 0.02 0.16 -0.04 2.71 2.88 2k1xA12 ASP 20 HB3 0.03 0.00 -0.04 -0.04 2.70 2.64 2k1xA12 ALA 21 H 0.06 0.19 -0.25 -0.55 8.40 7.86 2k1xA12 ALA 21 HA 0.01 0.15 0.81 -0.75 4.34 4.56 2k1xA12 ALA 21 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2k1xA12 THR 22 H -0.00 0.14 0.09 -0.55 8.28 7.96 2k1xA12 THR 22 HA -0.00 0.22 0.70 -0.75 4.39 4.55 2k1xA12 THR 22 HB -0.01 -0.01 0.18 -0.04 4.32 4.44 2k1xA12 THR 22 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 2k1xA12 SER 23 H -0.04 0.27 -0.61 -0.55 8.46 7.54 2k1xA12 SER 23 HA -0.06 0.22 0.68 -0.75 4.49 4.58 2k1xA12 SER 23 HB2 -0.04 -0.11 -0.22 -0.04 3.95 3.53 2k1xA12 SER 23 HB3 -0.07 0.06 -0.01 -0.04 3.93 3.88 2k1xA12 ASP 24 H -0.09 0.14 0.15 -0.55 8.40 8.05 2k1xA12 ASP 24 HA -0.18 0.06 0.62 -0.75 4.63 4.38 2k1xA12 ASP 24 HB2 -0.11 0.02 0.23 -0.04 2.71 2.81 2k1xA12 ASP 24 HB3 -0.12 -0.00 0.16 -0.04 2.70 2.69 2k1xA12 GLN 25 H -0.20 0.15 0.27 -0.55 8.47 8.14 2k1xA12 GLN 25 HA -0.18 0.10 0.53 -0.75 4.36 4.05 2k1xA12 GLN 25 HB2 -0.12 0.02 0.15 -0.04 2.15 2.16 2k1xA12 GLN 25 HB3 -0.15 0.05 -0.05 -0.04 2.02 1.83 2k1xA12 GLN 25 HG2 -0.04 -0.02 0.08 -0.04 2.40 2.38 2k1xA12 GLN 25 HG3 -0.39 0.00 0.09 -0.04 2.39 2.05 2k1xA12 GLN 25 HE21 -0.15 0.06 -0.08 -0.04 6.97 6.76 2k1xA12 GLN 25 HE22 -0.07 -0.11 -0.19 -0.04 7.69 7.29 2k1xA12 PRO 26 HA -0.11 -0.00 0.42 -0.51 4.44 4.23 2k1xA12 PRO 26 HB2 -0.15 0.02 0.19 -0.04 2.28 2.29 2k1xA12 PRO 26 HB3 -0.11 0.01 0.14 -0.04 2.02 2.02 2k1xA12 PRO 26 HG2 -0.39 0.01 0.11 -0.04 2.03 1.72 2k1xA12 PRO 26 HG3 -0.20 0.05 0.12 -0.04 2.03 1.96 2k1xA12 PRO 26 HD2 -0.54 0.08 0.18 -0.04 3.68 3.36 2k1xA12 PRO 26 HD3 -0.28 0.14 0.23 -0.04 3.65 3.70 2k1xA12 GLY 27 H -0.08 0.09 0.27 -0.55 8.43 8.16 2k1xA12 GLY 27 HA2 0.04 0.08 0.37 -0.51 4.01 3.98 2k1xA12 GLY 27 HA3 -0.03 0.02 0.38 -0.51 4.01 3.86 2k1xA12 ALA 28 H 0.31 0.07 0.12 -0.55 8.40 8.36 2k1xA12 ALA 28 HA 0.13 0.10 0.48 -0.75 4.34 4.29 2k1xA12 ALA 28 HB3 0.16 0.01 0.03 -0.04 1.41 1.56 2k1xA12 GLY 29 H 0.06 0.50 0.02 -0.55 8.43 8.46 2k1xA12 GLY 29 HA2 0.06 0.21 0.77 -0.51 4.01 4.54 2k1xA12 GLY 29 HA3 0.04 -0.05 0.26 -0.51 4.01 3.75 2k1xA12 ASP 30 H 0.04 0.01 0.11 -0.55 8.40 8.01 2k1xA12 ASP 30 HA 0.03 0.13 0.43 -0.75 4.63 4.46 2k1xA12 ASP 30 HB2 0.05 0.01 0.04 -0.04 2.71 2.77 2k1xA12 ASP 30 HB3 0.03 -0.09 0.19 -0.04 2.70 2.79 2k1xA12 ASN 31 H 0.04 0.06 0.12 -0.55 8.53 8.21 2k1xA12 ASN 31 HA 0.04 0.04 0.28 -0.75 4.76 4.37 2k1xA12 ASN 31 HB2 0.06 0.03 -0.46 -0.04 2.88 2.46 2k1xA12 ASN 31 HB3 0.05 0.10 0.21 -0.04 2.79 3.10 2k1xA12 ASN 31 HD21 0.07 0.03 -0.10 -0.04 7.03 6.98 2k1xA12 ASN 31 HD22 0.06 0.22 -0.36 -0.04 7.74 7.62 2k1xA12 LEU 32 H 0.03 0.04 -0.05 -0.55 8.37 7.85 2k1xA12 LEU 32 HA 0.02 0.08 0.63 -0.75 4.35 4.33 2k1xA12 LEU 32 HB2 0.02 0.03 -0.26 -0.04 1.64 1.39 2k1xA12 LEU 32 HB3 0.02 0.03 0.14 -0.04 1.64 1.78 2k1xA12 LEU 32 HG 0.02 -0.03 0.08 -0.04 1.64 1.67 2k1xA12 LEU 32 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 2k1xA12 LEU 32 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 2k1xA12 ASN 33 H 0.02 0.19 -0.13 -0.55 8.53 8.06 2k1xA12 ASN 33 HA 0.01 0.04 0.14 -0.75 4.76 4.19 2k1xA12 ASN 33 HB2 0.00 -0.11 -0.88 -0.04 2.88 1.84 2k1xA12 ASN 33 HB3 0.01 0.28 -0.00 -0.04 2.79 3.04 2k1xA12 ASN 33 HD21 -0.00 0.08 -0.01 -0.04 7.03 7.06 2k1xA12 ASN 33 HD22 -0.01 0.06 -0.17 -0.04 7.74 7.58 2k1xA12 ASP 34 H 0.02 -0.15 -0.43 -0.55 8.40 7.29 2k1xA12 ASP 34 HA 0.01 0.26 0.66 -0.75 4.63 4.81 2k1xA12 ASP 34 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 2k1xA12 ASP 34 HB3 0.01 0.15 -0.14 -0.04 2.70 2.69 2k1xA12 LYS 35 H 0.02 0.12 -0.14 -0.55 8.42 7.86 2k1xA12 LYS 35 HA 0.05 0.13 0.66 -0.75 4.32 4.40 2k1xA12 LYS 35 HB2 0.05 0.05 -0.12 -0.04 1.87 1.81 2k1xA12 LYS 35 HB3 0.05 -0.00 -0.04 -0.04 1.79 1.75 2k1xA12 LYS 35 HG2 0.03 -0.03 -0.07 -0.04 1.46 1.35 2k1xA12 LYS 35 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.31 2k1xA12 LYS 35 HD2 0.06 0.09 -0.11 -0.04 1.69 1.69 2k1xA12 LYS 35 HD3 0.05 -0.06 -0.18 -0.04 1.68 1.45 2k1xA12 LYS 35 HE2 0.05 -0.05 -0.18 -0.04 2.99 2.76 2k1xA12 LYS 35 HE3 0.03 -0.02 -0.24 -0.04 2.99 2.73 2k1xA12 ILE 36 H 0.05 0.22 0.05 -0.55 8.25 8.01 2k1xA12 ILE 36 HA 0.01 0.12 0.68 -0.75 4.18 4.24 2k1xA12 ILE 36 HB -0.02 -0.01 -0.08 -0.04 1.89 1.74 2k1xA12 ILE 36 HG12 -0.01 0.08 -0.17 -0.04 1.49 1.36 2k1xA12 ILE 36 HG13 -0.01 -0.04 0.13 -0.04 1.21 1.26 2k1xA12 ILE 36 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 2k1xA12 ILE 36 HD13 -0.08 -0.02 -0.05 -0.04 0.88 0.69 2k1xA12 SER 37 H 0.03 0.40 0.12 -0.55 8.46 8.47 2k1xA12 SER 37 HA 0.07 0.11 0.14 -0.75 4.49 4.04 2k1xA12 SER 37 HB2 0.13 -0.04 0.25 -0.04 3.95 4.25 2k1xA12 SER 37 HB3 0.12 0.01 -0.29 -0.04 3.93 3.73 2k1xA12 SER 38 H 0.10 0.28 0.25 -0.55 8.46 8.55 2k1xA12 SER 38 HA 0.04 0.18 1.21 -0.75 4.49 5.16 2k1xA12 SER 38 HB2 -0.14 -0.05 -0.02 -0.04 3.95 3.70 2k1xA12 SER 38 HB3 -0.08 0.04 -0.04 -0.04 3.93 3.81 2k1xA12 ILE 39 H -0.05 0.72 0.42 -0.55 8.25 8.79 2k1xA12 ILE 39 HA 0.10 0.12 1.10 -0.75 4.18 4.74 2k1xA12 ILE 39 HB 0.05 -0.04 0.16 -0.04 1.89 2.01 2k1xA12 ILE 39 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 2k1xA12 ILE 39 HG13 0.17 0.04 -0.02 -0.04 1.21 1.35 2k1xA12 ILE 39 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 2k1xA12 ILE 39 HD13 0.06 0.03 -0.38 -0.04 0.88 0.55 2k1xA12 LYS 40 H 0.14 0.32 0.34 -0.55 8.42 8.67 2k1xA12 LYS 40 HA -0.12 0.15 1.10 -0.75 4.32 4.71 2k1xA12 LYS 40 HB2 0.02 -0.12 0.01 -0.04 1.87 1.74 2k1xA12 LYS 40 HB3 0.13 0.15 0.15 -0.04 1.79 2.18 2k1xA12 LYS 40 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 2k1xA12 LYS 40 HG3 -0.05 -0.07 -0.02 -0.04 1.46 1.29 2k1xA12 LYS 40 HD2 0.11 -0.02 -0.09 -0.04 1.69 1.65 2k1xA12 LYS 40 HD3 0.06 0.02 -0.14 -0.04 1.68 1.58 2k1xA12 LYS 40 HE2 0.04 0.01 -0.07 -0.04 2.99 2.92 2k1xA12 LYS 40 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2k1xA12 VAL 41 H -0.09 0.34 0.20 -0.55 8.24 8.14 2k1xA12 VAL 41 HA 0.22 0.15 1.00 -0.75 4.13 4.74 2k1xA12 VAL 41 HB -0.32 -0.06 0.11 -0.04 2.12 1.80 2k1xA12 VAL 41 HG13 -1.06 -0.04 -0.13 -0.04 0.97 -0.30 2k1xA12 VAL 41 HG23 -0.60 0.03 -0.27 -0.04 0.95 0.07 2k1xA12 LYS 42 H 0.15 0.32 0.14 -0.55 8.42 8.47 2k1xA12 LYS 42 HA -0.00 0.10 0.62 -0.75 4.32 4.28 2k1xA12 LYS 42 HB2 0.09 0.02 -0.05 -0.04 1.87 1.89 2k1xA12 LYS 42 HB3 0.05 -0.01 0.22 -0.04 1.79 2.00 2k1xA12 LYS 42 HG2 0.01 0.20 0.13 -0.04 1.46 1.76 2k1xA12 LYS 42 HG3 0.04 -0.05 -0.25 -0.04 1.46 1.17 2k1xA12 LYS 42 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2k1xA12 LYS 42 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 2k1xA12 LYS 42 HE2 0.02 -0.02 0.03 -0.04 2.99 2.99 2k1xA12 LYS 42 HE3 0.01 0.02 0.08 -0.04 2.99 3.06 2k1xA12 SER 43 H -0.02 0.19 -0.04 -0.55 8.46 8.05 2k1xA12 SER 43 HA 0.04 -0.01 0.46 -0.75 4.49 4.23 2k1xA12 SER 43 HB2 0.09 0.21 0.27 -0.04 3.95 4.48 2k1xA12 SER 43 HB3 0.20 0.10 -0.07 -0.04 3.93 4.12 2k1xA12 GLY 44 H 0.01 0.07 0.12 -0.55 8.43 8.08 2k1xA12 GLY 44 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 2k1xA12 GLY 44 HA3 0.05 0.13 0.40 -0.51 4.01 4.07 2k1xA12 THR 45 H -0.00 0.23 0.24 -0.55 8.28 8.20 2k1xA12 THR 45 HA -0.58 0.14 0.84 -0.75 4.39 4.04 2k1xA12 THR 45 HB -0.13 0.23 0.15 -0.04 4.32 4.53 2k1xA12 THR 45 HG23 -0.13 0.02 -0.10 -0.04 1.22 0.96 2k1xA12 TRP 46 H -0.33 0.30 0.22 -0.55 7.97 7.62 2k1xA12 TRP 46 HA -0.01 0.23 1.00 -0.75 4.62 5.08 2k1xA12 TRP 46 HB2 0.01 -0.04 -0.07 -0.04 3.23 3.09 2k1xA12 TRP 46 HB3 -0.07 0.27 0.19 -0.04 3.23 3.58 2k1xA12 TRP 46 HD1 -0.01 0.33 -0.38 -0.04 7.22 7.12 2k1xA12 TRP 46 HE1 0.02 0.12 -0.24 -0.04 10.20 10.05 2k1xA12 TRP 46 HE3 0.30 -0.02 -0.14 -0.04 7.59 7.69 2k1xA12 TRP 46 HZ2 0.05 0.08 0.02 -0.04 7.44 7.55 2k1xA12 TRP 46 HZ3 0.17 -0.02 -0.18 -0.04 7.13 7.05 2k1xA12 TRP 46 HH2 0.08 0.30 0.07 -0.04 7.19 7.59 2k1xA12 ARG 47 H 0.16 0.30 0.24 -0.55 8.46 8.60 2k1xA12 ARG 47 HA 0.16 0.14 0.96 -0.75 4.34 4.84 2k1xA12 ARG 47 HB2 0.34 -0.05 0.14 -0.04 1.90 2.28 2k1xA12 ARG 47 HB3 0.54 0.04 -0.08 -0.04 1.80 2.26 2k1xA12 ARG 47 HG2 0.28 0.02 -0.09 -0.04 1.67 1.84 2k1xA12 ARG 47 HG3 0.31 0.06 -0.27 -0.04 1.67 1.73 2k1xA12 ARG 47 HD2 0.13 0.05 -0.10 -0.04 3.22 3.26 2k1xA12 ARG 47 HD3 0.16 -0.05 -0.02 -0.04 3.22 3.27 2k1xA12 PHE 48 H 0.06 0.55 0.15 -0.55 8.34 8.54 2k1xA12 PHE 48 HA -0.25 0.13 1.08 -0.75 4.62 4.82 2k1xA12 PHE 48 HB2 -0.85 0.21 0.22 -0.04 3.15 2.69 2k1xA12 PHE 48 HB3 0.24 0.05 0.03 -0.04 3.06 3.33 2k1xA12 PHE 48 HD2 -0.21 0.03 -0.11 -0.04 7.28 6.95 2k1xA12 PHE 48 HE2 -0.15 -0.02 -0.13 -0.04 7.38 7.04 2k1xA12 PHE 48 HZ -0.84 -0.01 -0.12 -0.04 7.32 6.31 2k1xA12 TYR 49 H -0.39 0.54 0.38 -0.55 8.29 8.28 2k1xA12 TYR 49 HA 0.34 0.43 0.93 -0.75 4.56 5.50 2k1xA12 TYR 49 HB2 0.20 0.06 -0.12 -0.04 3.06 3.16 2k1xA12 TYR 49 HB3 0.25 -0.00 -0.28 -0.04 2.98 2.91 2k1xA12 TYR 49 HD2 0.18 -0.03 -0.25 -0.04 7.15 7.01 2k1xA12 TYR 49 HE2 0.02 -0.08 -0.18 -0.04 6.85 6.57 2k1xA12 GLU 50 H 0.34 0.13 0.21 -0.55 8.60 8.75 2k1xA12 GLU 50 HA 0.19 0.09 1.24 -0.75 4.29 5.07 2k1xA12 GLU 50 HB2 0.03 -0.03 0.19 -0.04 2.09 2.24 2k1xA12 GLU 50 HB3 0.14 0.10 0.28 -0.04 1.99 2.47 2k1xA12 GLU 50 HG2 0.20 0.19 0.18 -0.04 2.34 2.87 2k1xA12 GLU 50 HG3 0.19 -0.17 0.32 -0.04 2.34 2.65 2k1xA12 TYR 51 H 0.25 0.28 0.19 -0.55 8.29 8.46 2k1xA12 TYR 51 HA 0.11 0.06 0.37 -0.75 4.56 4.34 2k1xA12 TYR 51 HB2 0.14 -0.14 -0.45 -0.04 3.06 2.56 2k1xA12 TYR 51 HB3 0.11 -0.03 -0.15 -0.04 2.98 2.86 2k1xA12 TYR 51 HD2 0.09 -0.14 0.15 -0.04 7.15 7.20 2k1xA12 TYR 51 HE2 0.06 -0.01 0.04 -0.04 6.85 6.90 2k1xA12 ILE 52 H 0.48 0.05 0.04 -0.55 8.25 8.28 2k1xA12 ILE 52 HA 0.18 0.12 0.29 -0.75 4.18 4.02 2k1xA12 ILE 52 HB 0.28 -0.04 0.06 -0.04 1.89 2.16 2k1xA12 ILE 52 HG12 0.12 -0.01 -0.07 -0.04 1.49 1.49 2k1xA12 ILE 52 HG13 0.18 -0.27 -0.34 -0.04 1.21 0.73 2k1xA12 ILE 52 HG23 0.20 0.03 0.02 -0.04 0.93 1.14 2k1xA12 ILE 52 HD13 0.09 0.04 -0.12 -0.04 0.88 0.86 2k1xA12 ASN 53 H 0.09 0.14 0.06 -0.55 8.53 8.27 2k1xA12 ASN 53 HA -0.14 0.23 0.58 -0.75 4.76 4.67 2k1xA12 ASN 53 HB2 -0.40 -0.02 0.12 -0.04 2.88 2.55 2k1xA12 ASN 53 HB3 -0.39 0.02 0.19 -0.04 2.79 2.57 2k1xA12 ASN 53 HD21 -0.05 -0.01 0.02 -0.04 7.03 6.94 2k1xA12 ASN 53 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 2k1xA12 TYR 54 H 0.05 0.16 -0.90 -0.55 8.29 7.05 2k1xA12 TYR 54 HA -0.06 0.17 0.53 -0.75 4.56 4.46 2k1xA12 TYR 54 HB2 -0.02 -0.05 -0.11 -0.04 3.06 2.84 2k1xA12 TYR 54 HB3 -0.03 0.02 0.12 -0.04 2.98 3.05 2k1xA12 TYR 54 HD2 -0.01 -0.07 -0.12 -0.04 7.15 6.91 2k1xA12 TYR 54 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.74 2k1xA12 GLY 55 H -0.01 0.31 -0.04 -0.55 8.43 8.15 2k1xA12 GLY 55 HA2 -0.01 0.09 0.25 -0.51 4.01 3.83 2k1xA12 GLY 55 HA3 -0.01 0.03 0.44 -0.51 4.01 3.95 2k1xA12 GLY 56 H -0.02 0.11 0.10 -0.55 8.43 8.08 2k1xA12 GLY 56 HA2 0.24 0.05 0.29 -0.51 4.01 4.08 2k1xA12 GLY 56 HA3 0.32 0.22 0.65 -0.51 4.01 4.69 2k1xA12 ARG 57 H 0.34 0.17 0.13 -0.55 8.46 8.55 2k1xA12 ARG 57 HA 0.21 0.06 0.57 -0.75 4.34 4.43 2k1xA12 ARG 57 HB2 0.18 -0.00 0.14 -0.04 1.90 2.17 2k1xA12 ARG 57 HB3 0.23 -0.03 0.27 -0.04 1.80 2.23 2k1xA12 ARG 57 HG2 0.18 0.08 -0.23 -0.04 1.67 1.66 2k1xA12 ARG 57 HG3 0.09 -0.02 -0.01 -0.04 1.67 1.69 2k1xA12 ARG 57 HD2 0.16 0.02 0.05 -0.04 3.22 3.41 2k1xA12 ARG 57 HD3 0.35 0.03 -0.18 -0.04 3.22 3.39 2k1xA12 TYR 58 H 0.31 0.18 0.22 -0.55 8.29 8.45 2k1xA12 TYR 58 HA 0.33 0.11 0.48 -0.75 4.56 4.72 2k1xA12 TYR 58 HB2 0.13 0.03 0.00 -0.04 3.06 3.17 2k1xA12 TYR 58 HB3 0.13 -0.02 0.19 -0.04 2.98 3.24 2k1xA12 TYR 58 HD2 0.17 0.01 -0.07 -0.04 7.15 7.23 2k1xA12 TYR 58 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.81 2k1xA12 TRP 59 H 0.46 0.66 0.32 -0.55 7.97 8.86 2k1xA12 TRP 59 HA -0.24 0.10 0.88 -0.75 4.62 4.60 2k1xA12 TRP 59 HB2 -0.02 0.00 -0.06 -0.04 3.23 3.11 2k1xA12 TRP 59 HB3 0.09 0.16 0.09 -0.04 3.23 3.53 2k1xA12 TRP 59 HD1 -0.07 0.03 -0.09 -0.04 7.22 7.06 2k1xA12 TRP 59 HE1 -0.07 -0.01 -0.16 -0.04 10.20 9.92 2k1xA12 TRP 59 HE3 0.09 0.14 -0.01 -0.04 7.59 7.77 2k1xA12 TRP 59 HZ2 -0.19 -0.01 -0.10 -0.04 7.44 7.10 2k1xA12 TRP 59 HZ3 -0.48 -0.04 -0.07 -0.04 7.13 6.50 2k1xA12 TRP 59 HH2 -0.35 -0.06 -0.10 -0.04 7.19 6.63 2k1xA12 ASP 60 H -0.30 0.17 0.12 -0.55 8.40 7.83 2k1xA12 ASP 60 HA -0.19 0.08 1.04 -0.75 4.63 4.80 2k1xA12 ASP 60 HB2 -0.02 0.13 0.03 -0.04 2.71 2.81 2k1xA12 ASP 60 HB3 0.17 -0.09 0.05 -0.04 2.70 2.79 2k1xA12 LEU 61 H -0.28 0.26 0.26 -0.55 8.37 8.06 2k1xA12 LEU 61 HA -0.13 0.15 0.77 -0.75 4.35 4.39 2k1xA12 LEU 61 HB2 0.05 0.00 0.07 -0.04 1.64 1.72 2k1xA12 LEU 61 HB3 -0.51 -0.01 0.02 -0.04 1.64 1.10 2k1xA12 LEU 61 HG -0.37 0.21 -0.29 -0.04 1.64 1.14 2k1xA12 LEU 61 HD13 0.12 0.01 -0.11 -0.04 0.93 0.91 2k1xA12 LEU 61 HD23 -0.30 -0.01 0.01 -0.04 0.89 0.55 2k1xA12 GLY 62 H -0.03 0.12 0.09 -0.55 8.43 8.07 2k1xA12 GLY 62 HA2 -0.24 0.22 0.90 -0.51 4.01 4.38 2k1xA12 GLY 62 HA3 -0.09 0.04 0.29 -0.51 4.01 3.74 2k1xA12 PRO 63 HA -0.15 0.01 0.33 -0.51 4.44 4.13 2k1xA12 PRO 63 HB2 -0.04 0.00 0.13 -0.04 2.28 2.33 2k1xA12 PRO 63 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 2k1xA12 PRO 63 HG2 -0.05 0.02 0.07 -0.04 2.03 2.03 2k1xA12 PRO 63 HG3 -0.09 0.05 0.03 -0.04 2.03 1.98 2k1xA12 PRO 63 HD2 -0.06 0.08 0.16 -0.04 3.68 3.83 2k1xA12 PRO 63 HD3 -0.12 0.17 0.17 -0.04 3.65 3.82 2k1xA12 GLY 64 H -0.12 0.23 0.36 -0.55 8.43 8.36 2k1xA12 GLY 64 HA2 -0.03 -0.02 0.42 -0.51 4.01 3.87 2k1xA12 GLY 64 HA3 0.02 0.14 0.59 -0.51 4.01 4.24 2k1xA12 GLU 65 H -0.05 0.17 0.24 -0.55 8.60 8.41 2k1xA12 GLU 65 HA -0.38 0.47 1.26 -0.75 4.29 4.88 2k1xA12 GLU 65 HB2 -0.10 -0.02 0.06 -0.04 2.09 1.99 2k1xA12 GLU 65 HB3 -0.07 -0.02 0.14 -0.04 1.99 2.00 2k1xA12 GLU 65 HG2 -0.17 0.01 -0.04 -0.04 2.34 2.10 2k1xA12 GLU 65 HG3 -0.13 -0.02 -0.07 -0.04 2.34 2.09 2k1xA12 TYR 66 H -0.46 0.50 0.35 -0.55 8.29 8.12 2k1xA12 TYR 66 HA -0.03 0.11 0.59 -0.75 4.56 4.48 2k1xA12 TYR 66 HB2 -0.01 -0.05 -0.02 -0.04 3.06 2.93 2k1xA12 TYR 66 HB3 -0.01 0.15 -0.01 -0.04 2.98 3.06 2k1xA12 TYR 66 HD2 0.02 -0.06 -0.25 -0.04 7.15 6.81 2k1xA12 TYR 66 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.77 2k1xA12 SER 67 H 0.10 0.21 0.08 -0.55 8.46 8.31 2k1xA12 SER 67 HA 0.06 0.20 1.12 -0.75 4.49 5.12 2k1xA12 SER 67 HB2 -0.01 0.01 0.20 -0.04 3.95 4.11 2k1xA12 SER 67 HB3 -0.01 0.05 0.02 -0.04 3.93 3.96 2k1xA12 SER 68 H 0.16 0.17 0.03 -0.55 8.46 8.27 2k1xA12 SER 68 HA -0.04 0.12 0.62 -0.75 4.49 4.44 2k1xA12 SER 68 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.88 2k1xA12 SER 68 HB3 -0.12 -0.06 0.01 -0.04 3.93 3.72 2k1xA12 VAL 69 H -0.06 0.10 0.14 -0.55 8.24 7.87 2k1xA12 VAL 69 HA -0.02 0.16 0.62 -0.75 4.13 4.13 2k1xA12 VAL 69 HB -0.03 0.05 0.19 -0.04 2.12 2.30 2k1xA12 VAL 69 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 2k1xA12 VAL 69 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 2k1xA12 GLU 70 H -0.09 -0.04 0.02 -0.55 8.60 7.95 2k1xA12 GLU 70 HA -0.06 0.16 0.46 -0.75 4.29 4.09 2k1xA12 GLU 70 HB2 -0.07 0.05 0.18 -0.04 2.09 2.21 2k1xA12 GLU 70 HB3 -0.05 0.21 0.01 -0.04 1.99 2.11 2k1xA12 GLU 70 HG2 -0.07 0.00 -0.17 -0.04 2.34 2.06 2k1xA12 GLU 70 HG3 -0.10 -0.08 0.02 -0.04 2.34 2.14 2k1xA12 SER 71 H -0.10 -0.03 0.01 -0.55 8.46 7.79 2k1xA12 SER 71 HA -0.17 0.14 0.33 -0.75 4.49 4.04 2k1xA12 SER 71 HB2 -0.30 -0.18 -0.37 -0.04 3.95 3.06 2k1xA12 SER 71 HB3 -0.58 0.06 -0.12 -0.04 3.93 3.25 2k1xA12 ALA 72 H -0.12 -0.07 0.01 -0.55 8.40 7.68 2k1xA12 ALA 72 HA 0.12 0.13 0.29 -0.75 4.34 4.12 2k1xA12 ALA 72 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.32 2k1xA12 GLY 73 H 0.01 -0.01 -0.28 -0.55 8.43 7.61 2k1xA12 GLY 73 HA2 0.05 0.12 0.28 -0.51 4.01 3.94 2k1xA12 GLY 73 HA3 0.09 0.09 0.35 -0.51 4.01 4.03 2k1xA12 ILE 74 H -0.01 0.18 -0.15 -0.55 8.25 7.72 2k1xA12 ILE 74 HA -0.01 0.13 0.70 -0.75 4.18 4.25 2k1xA12 ILE 74 HB -0.01 0.17 0.04 -0.04 1.89 2.05 2k1xA12 ILE 74 HG12 -0.03 0.06 -0.01 -0.04 1.49 1.47 2k1xA12 ILE 74 HG13 -0.03 0.16 -0.02 -0.04 1.21 1.28 2k1xA12 ILE 74 HG23 0.00 -0.03 -0.37 -0.04 0.93 0.50 2k1xA12 ILE 74 HD13 -0.03 -0.08 -0.26 -0.04 0.88 0.47 2k1xA12 PRO 75 HA -0.03 0.14 0.53 -0.51 4.44 4.57 2k1xA12 PRO 75 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.19 2k1xA12 PRO 75 HB3 -0.08 0.04 0.09 -0.04 2.02 2.02 2k1xA12 PRO 75 HG2 -0.11 -0.05 0.10 -0.04 2.03 1.92 2k1xA12 PRO 75 HG3 -0.20 0.15 0.03 -0.04 2.03 1.98 2k1xA12 PRO 75 HD2 -0.04 0.20 0.04 -0.04 3.68 3.85 2k1xA12 PRO 75 HD3 -0.04 0.03 -0.25 -0.04 3.65 3.35 2k1xA12 ASP 76 H -0.03 0.05 0.01 -0.55 8.40 7.88 2k1xA12 ASP 76 HA -0.01 0.13 0.34 -0.75 4.63 4.33 2k1xA12 ASP 76 HB2 -0.01 0.23 0.16 -0.04 2.71 3.05 2k1xA12 ASP 76 HB3 -0.02 -0.09 -0.20 -0.04 2.70 2.35 2k1xA12 ASN 77 H -0.03 0.10 0.15 -0.55 8.53 8.21 2k1xA12 ASN 77 HA 0.00 0.21 0.64 -0.75 4.76 4.86 2k1xA12 ASN 77 HB2 0.01 0.06 -0.07 -0.04 2.88 2.84 2k1xA12 ASN 77 HB3 0.01 0.11 -0.09 -0.04 2.79 2.77 2k1xA12 ASN 77 HD21 0.01 0.05 -0.12 -0.04 7.03 6.93 2k1xA12 ASN 77 HD22 0.01 0.00 -0.10 -0.04 7.74 7.61 2k1xA12 SER 78 H 0.02 0.20 0.04 -0.55 8.46 8.17 2k1xA12 SER 78 HA 0.03 -0.00 0.41 -0.75 4.49 4.17 2k1xA12 SER 78 HB2 0.03 -0.26 -0.49 -0.04 3.95 3.19 2k1xA12 SER 78 HB3 0.03 0.00 0.15 -0.04 3.93 4.08 2k1xA12 ILE 79 H 0.01 0.30 0.22 -0.55 8.25 8.24 2k1xA12 ILE 79 HA 0.05 0.22 0.77 -0.75 4.18 4.47 2k1xA12 ILE 79 HB -0.07 -0.03 0.07 -0.04 1.89 1.82 2k1xA12 ILE 79 HG12 0.00 -0.16 -0.93 -0.04 1.49 0.36 2k1xA12 ILE 79 HG13 0.00 -0.05 -0.19 -0.04 1.21 0.93 2k1xA12 ILE 79 HG23 0.08 -0.03 -0.12 -0.04 0.93 0.81 2k1xA12 ILE 79 HD13 0.04 0.02 -0.08 -0.04 0.88 0.82 2k1xA12 SER 80 H 0.08 0.37 0.09 -0.55 8.46 8.46 2k1xA12 SER 80 HA 0.17 -0.00 0.99 -0.75 4.49 4.89 2k1xA12 SER 80 HB2 0.18 0.13 0.21 -0.04 3.95 4.42 2k1xA12 SER 80 HB3 0.10 -0.08 -0.11 -0.04 3.93 3.80 2k1xA12 SER 81 H 0.17 0.81 0.49 -0.55 8.46 9.38 2k1xA12 SER 81 HA 0.16 -0.02 0.57 -0.75 4.49 4.45 2k1xA12 SER 81 HB2 0.18 0.04 -0.37 -0.04 3.95 3.76 2k1xA12 SER 81 HB3 0.24 -0.02 -0.10 -0.04 3.93 4.01 2k1xA12 PHE 82 H 0.03 0.15 0.21 -0.55 8.34 8.18 2k1xA12 PHE 82 HA -1.00 0.25 0.88 -0.75 4.62 4.00 2k1xA12 PHE 82 HB2 -1.47 0.14 0.03 -0.04 3.15 1.80 2k1xA12 PHE 82 HB3 -1.22 -0.02 -0.16 -0.04 3.06 1.62 2k1xA12 PHE 82 HD2 -0.50 -0.06 -0.08 -0.04 7.28 6.59 2k1xA12 PHE 82 HE2 -0.25 -0.01 -0.08 -0.04 7.38 6.99 2k1xA12 PHE 82 HZ -0.11 0.05 -0.12 -0.04 7.32 7.09 2k1xA12 ARG 83 H -0.23 0.34 0.23 -0.55 8.46 8.24 2k1xA12 ARG 83 HA -0.39 0.11 0.77 -0.75 4.34 4.08 2k1xA12 ARG 83 HB2 0.02 -0.03 0.18 -0.04 1.90 2.04 2k1xA12 ARG 83 HB3 -0.09 0.05 -0.07 -0.04 1.80 1.65 2k1xA12 ARG 83 HG2 -0.02 -0.02 -0.12 -0.04 1.67 1.47 2k1xA12 ARG 83 HG3 0.10 0.02 -0.02 -0.04 1.67 1.72 2k1xA12 ARG 83 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 2k1xA12 ARG 83 HD3 -0.09 0.02 -0.04 -0.04 3.22 3.07 2k1xA12 GLN 84 H -0.56 0.20 0.13 -0.55 8.47 7.70 2k1xA12 GLN 84 HA -0.90 0.05 0.49 -0.75 4.36 3.25 2k1xA12 GLN 84 HB2 -0.48 -0.02 0.21 -0.04 2.15 1.82 2k1xA12 GLN 84 HB3 -0.55 0.06 -0.00 -0.04 2.02 1.49 2k1xA12 GLN 84 HG2 -0.70 0.02 -0.04 -0.04 2.40 1.64 2k1xA12 GLN 84 HG3 -1.06 -0.01 -0.13 -0.04 2.39 1.14 2k1xA12 GLN 84 HE21 -0.06 0.00 -0.06 -0.04 6.97 6.81 2k1xA12 GLN 84 HE22 -0.13 0.01 -0.10 -0.04 7.69 7.43 2k1xA12 ILE 85 H -0.06 0.26 0.08 -0.55 8.25 7.98 2k1xA12 ILE 85 HA 0.00 0.21 0.60 -0.75 4.18 4.24 2k1xA12 ILE 85 HB 0.11 0.01 0.05 -0.04 1.89 2.01 2k1xA12 ILE 85 HG12 0.11 -0.01 0.02 -0.04 1.49 1.57 2k1xA12 ILE 85 HG13 0.41 0.13 0.28 -0.04 1.21 1.99 2k1xA12 ILE 85 HG23 -0.00 0.01 -0.18 -0.04 0.93 0.71 2k1xA12 ILE 85 HD13 0.13 -0.05 0.05 -0.04 0.88 0.97