============================================================================= 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 -20.718 0.690 -11.466 -99.200 -91.000 HIS 11 0.900 -26.594 -2.905 -18.776 -99.200 -91.000 PHE 14 1.000 -28.701 6.882 -13.901 -99.200 -91.000 PHE 19 1.000 -15.608 -7.283 -13.024 -99.200 -91.000 TRP 46 1.040 -7.159 3.380 -18.045 -99.200 -91.000 TRP6 46 1.020 -9.119 4.675 -17.821 -99.200 -91.000 PHE 48 1.000 -12.575 0.741 -21.133 -99.200 -91.000 TYR 49 0.840 -9.194 -4.055 -26.396 -99.200 -91.000 TYR 51 0.840 -16.441 -7.148 -32.844 -99.200 -91.000 TYR 54 0.840 -7.838 -12.909 -32.766 -99.200 -91.000 TYR 58 0.840 -6.665 1.917 -29.875 -99.200 -91.000 TRP 59 1.040 -12.769 5.051 -26.335 -99.200 -91.000 TRP6 59 1.020 -14.233 4.107 -24.744 -99.200 -91.000 TYR 66 0.840 -18.004 5.692 -22.180 -99.200 -91.000 PHE 82 1.000 -11.766 -2.672 -18.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1wA5 MET 1 HA 0.02 -0.08 0.25 -0.75 4.52 3.95 2k1wA5 MET 1 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 2k1wA5 MET 1 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 2k1wA5 MET 1 HG2 0.02 0.02 -0.05 -0.04 2.63 2.58 2k1wA5 MET 1 HG3 0.02 -0.01 0.05 -0.04 2.56 2.59 2k1wA5 MET 1 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 2k1wA5 ASN 2 H 0.03 0.12 0.14 -0.55 8.53 8.27 2k1wA5 ASN 2 HA 0.02 0.22 0.92 -0.75 4.76 5.16 2k1wA5 ASN 2 HB2 0.02 0.00 0.05 -0.04 2.88 2.91 2k1wA5 ASN 2 HB3 0.02 -0.10 0.06 -0.04 2.79 2.73 2k1wA5 ASN 2 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 2k1wA5 ASN 2 HD22 0.01 0.02 -0.05 -0.04 7.74 7.69 2k1wA5 ALA 3 H 0.02 0.16 0.02 -0.55 8.40 8.06 2k1wA5 ALA 3 HA 0.05 0.17 0.63 -0.75 4.34 4.44 2k1wA5 ALA 3 HB3 0.05 0.04 0.05 -0.04 1.41 1.50 2k1wA5 ALA 4 H 0.02 0.16 -0.01 -0.55 8.40 8.02 2k1wA5 ALA 4 HA 0.00 0.13 0.54 -0.75 4.34 4.25 2k1wA5 ALA 4 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2k1wA5 GLU 5 H 0.01 0.17 -0.06 -0.55 8.60 8.18 2k1wA5 GLU 5 HA -0.01 0.16 0.70 -0.75 4.29 4.38 2k1wA5 GLU 5 HB2 0.02 0.00 0.12 -0.04 2.09 2.19 2k1wA5 GLU 5 HB3 0.01 0.05 0.00 -0.04 1.99 2.01 2k1wA5 GLU 5 HG2 -0.00 0.18 -0.22 -0.04 2.34 2.27 2k1wA5 GLU 5 HG3 0.01 -0.27 -0.45 -0.04 2.34 1.59 2k1wA5 VAL 6 H -0.04 0.30 -0.00 -0.55 8.24 7.95 2k1wA5 VAL 6 HA -0.07 0.13 0.94 -0.75 4.13 4.38 2k1wA5 VAL 6 HB -0.07 0.32 0.26 -0.04 2.12 2.59 2k1wA5 VAL 6 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 2k1wA5 VAL 6 HG23 -0.17 -0.04 -0.20 -0.04 0.95 0.50 2k1wA5 ILE 7 H -0.00 0.28 0.08 -0.55 8.25 8.06 2k1wA5 ILE 7 HA 0.04 0.39 0.96 -0.75 4.18 4.82 2k1wA5 ILE 7 HB 0.04 -0.06 -0.07 -0.04 1.89 1.76 2k1wA5 ILE 7 HG12 0.23 -0.01 -0.18 -0.04 1.49 1.48 2k1wA5 ILE 7 HG13 0.10 0.01 -0.23 -0.04 1.21 1.05 2k1wA5 ILE 7 HG23 0.06 0.05 0.16 -0.04 0.93 1.16 2k1wA5 ILE 7 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.87 2k1wA5 VAL 8 H 0.11 0.59 0.26 -0.55 8.24 8.65 2k1wA5 VAL 8 HA 0.16 0.15 1.07 -0.75 4.13 4.75 2k1wA5 VAL 8 HB -0.03 0.04 0.08 -0.04 2.12 2.17 2k1wA5 VAL 8 HG13 -0.03 0.02 -0.34 -0.04 0.97 0.58 2k1wA5 VAL 8 HG23 0.09 0.02 -0.17 -0.04 0.95 0.85 2k1wA5 TYR 9 H 0.22 0.70 0.38 -0.55 8.29 9.03 2k1wA5 TYR 9 HA 0.03 0.33 1.11 -0.75 4.56 5.27 2k1wA5 TYR 9 HB2 -0.02 0.01 0.20 -0.04 3.06 3.21 2k1wA5 TYR 9 HB3 0.01 -0.03 -0.05 -0.04 2.98 2.87 2k1wA5 TYR 9 HD2 0.01 -0.08 -0.40 -0.04 7.15 6.65 2k1wA5 TYR 9 HE2 0.01 0.04 -0.19 -0.04 6.85 6.67 2k1wA5 GLU 10 H 0.01 0.28 0.14 -0.55 8.60 8.48 2k1wA5 GLU 10 HA 0.02 0.17 0.67 -0.75 4.29 4.40 2k1wA5 GLU 10 HB2 -0.08 -0.03 0.09 -0.04 2.09 2.03 2k1wA5 GLU 10 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 2k1wA5 GLU 10 HG2 -0.21 -0.01 -0.11 -0.04 2.34 1.96 2k1wA5 GLU 10 HG3 -0.07 0.05 -0.08 -0.04 2.34 2.19 2k1wA5 HIS 11 H 0.17 0.15 -0.57 -0.55 8.41 7.61 2k1wA5 HIS 11 HA 0.02 0.11 0.24 -0.75 4.63 4.25 2k1wA5 HIS 11 HB2 0.03 -0.08 -0.42 -0.04 3.26 2.76 2k1wA5 HIS 11 HB3 0.05 0.19 -0.01 -0.04 3.20 3.39 2k1wA5 HIS 11 HD2 0.03 0.17 0.09 -0.04 6.97 7.21 2k1wA5 HIS 11 HE1 0.00 -0.08 0.07 -0.04 7.75 7.71 2k1wA5 VAL 12 H -0.19 0.03 0.05 -0.55 8.24 7.58 2k1wA5 VAL 12 HA -0.14 0.15 0.31 -0.75 4.13 3.70 2k1wA5 VAL 12 HB -0.09 -0.02 0.09 -0.04 2.12 2.06 2k1wA5 VAL 12 HG13 0.15 0.06 -0.13 -0.04 0.97 1.01 2k1wA5 VAL 12 HG23 0.01 -0.08 -0.05 -0.04 0.95 0.79 2k1wA5 ASN 13 H -0.38 0.13 0.00 -0.55 8.53 7.74 2k1wA5 ASN 13 HA -0.45 0.08 0.25 -0.75 4.76 3.88 2k1wA5 ASN 13 HB2 -0.56 0.04 0.07 -0.04 2.88 2.39 2k1wA5 ASN 13 HB3 -1.30 -0.05 0.02 -0.04 2.79 1.43 2k1wA5 ASN 13 HD21 -0.40 -0.00 -0.05 -0.04 7.03 6.54 2k1wA5 ASN 13 HD22 -0.24 0.00 -0.06 -0.04 7.74 7.40 2k1wA5 PHE 14 H -0.95 0.05 -0.24 -0.55 8.34 6.65 2k1wA5 PHE 14 HA -0.01 0.06 0.50 -0.75 4.62 4.42 2k1wA5 PHE 14 HB2 -0.00 0.02 0.15 -0.04 3.15 3.28 2k1wA5 PHE 14 HB3 -0.01 0.02 0.04 -0.04 3.06 3.07 2k1wA5 PHE 14 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.22 2k1wA5 PHE 14 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 2k1wA5 PHE 14 HZ -0.05 0.02 -0.01 -0.04 7.32 7.24 2k1wA5 GLY 15 H 0.09 0.26 0.17 -0.55 8.43 8.41 2k1wA5 GLY 15 HA2 0.10 -0.04 0.32 -0.51 4.01 3.88 2k1wA5 GLY 15 HA3 0.12 0.14 0.80 -0.51 4.01 4.56 2k1wA5 GLY 16 H 0.16 0.17 0.16 -0.55 8.43 8.37 2k1wA5 GLY 16 HA2 0.10 0.07 0.48 -0.51 4.01 4.16 2k1wA5 GLY 16 HA3 0.27 0.15 0.12 -0.51 4.01 4.03 2k1wA5 LYS 17 H 0.03 0.11 0.08 -0.55 8.42 8.09 2k1wA5 LYS 17 HA -0.05 0.12 0.73 -0.75 4.32 4.37 2k1wA5 LYS 17 HB2 0.00 0.06 0.00 -0.04 1.87 1.90 2k1wA5 LYS 17 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 2k1wA5 LYS 17 HG2 -0.06 0.05 0.00 -0.04 1.46 1.41 2k1wA5 LYS 17 HG3 -0.08 -0.18 0.15 -0.04 1.46 1.31 2k1wA5 LYS 17 HD2 -0.27 -0.01 -0.10 -0.04 1.69 1.27 2k1wA5 LYS 17 HD3 0.10 0.04 -0.47 -0.04 1.68 1.31 2k1wA5 LYS 17 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2k1wA5 LYS 17 HE3 0.04 0.02 -0.08 -0.04 2.99 2.93 2k1wA5 SER 18 H -0.20 0.15 0.16 -0.55 8.46 8.03 2k1wA5 SER 18 HA -1.22 0.20 0.73 -0.75 4.49 3.45 2k1wA5 SER 18 HB2 -0.21 0.02 -0.05 -0.04 3.95 3.68 2k1wA5 SER 18 HB3 -0.27 0.02 0.03 -0.04 3.93 3.67 2k1wA5 PHE 19 H -0.09 0.80 0.31 -0.55 8.34 8.81 2k1wA5 PHE 19 HA -0.09 0.10 0.84 -0.75 4.62 4.72 2k1wA5 PHE 19 HB2 -0.05 0.08 0.12 -0.04 3.15 3.26 2k1wA5 PHE 19 HB3 0.02 -0.03 0.16 -0.04 3.06 3.17 2k1wA5 PHE 19 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.12 2k1wA5 PHE 19 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.30 2k1wA5 PHE 19 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 2k1wA5 ASP 20 H -0.17 0.25 0.12 -0.55 8.40 8.06 2k1wA5 ASP 20 HA -0.03 0.40 1.01 -0.75 4.63 5.25 2k1wA5 ASP 20 HB2 -0.05 -0.02 -0.04 -0.04 2.71 2.57 2k1wA5 ASP 20 HB3 -0.02 -0.02 -0.07 -0.04 2.70 2.55 2k1wA5 ALA 21 H -0.06 0.56 0.28 -0.55 8.40 8.63 2k1wA5 ALA 21 HA -0.10 0.06 0.53 -0.75 4.34 4.08 2k1wA5 ALA 21 HB3 -0.18 0.02 -0.04 -0.04 1.41 1.17 2k1wA5 THR 22 H -0.07 0.11 0.13 -0.55 8.28 7.90 2k1wA5 THR 22 HA -0.06 0.12 0.61 -0.75 4.39 4.32 2k1wA5 THR 22 HB -0.04 0.07 -0.01 -0.04 4.32 4.30 2k1wA5 THR 22 HG23 -0.03 0.06 0.10 -0.04 1.22 1.31 2k1wA5 SER 23 H -0.05 0.15 0.12 -0.55 8.46 8.13 2k1wA5 SER 23 HA -0.10 0.07 0.52 -0.75 4.49 4.23 2k1wA5 SER 23 HB2 -0.04 0.02 0.19 -0.04 3.95 4.08 2k1wA5 SER 23 HB3 -0.03 -0.01 0.27 -0.04 3.93 4.12 2k1wA5 ASP 24 H -0.09 0.24 0.38 -0.55 8.40 8.38 2k1wA5 ASP 24 HA -0.05 0.11 0.58 -0.75 4.63 4.51 2k1wA5 ASP 24 HB2 -0.04 0.09 -0.16 -0.04 2.71 2.55 2k1wA5 ASP 24 HB3 -0.06 -0.05 -0.10 -0.04 2.70 2.45 2k1wA5 GLN 25 H -0.08 0.12 0.23 -0.55 8.47 8.19 2k1wA5 GLN 25 HA -0.04 0.16 0.58 -0.75 4.36 4.30 2k1wA5 GLN 25 HB2 -0.08 -0.02 0.13 -0.04 2.15 2.15 2k1wA5 GLN 25 HB3 0.01 0.09 -0.08 -0.04 2.02 2.00 2k1wA5 GLN 25 HG2 -0.03 0.02 0.00 -0.04 2.40 2.35 2k1wA5 GLN 25 HG3 -0.00 0.04 0.07 -0.04 2.39 2.45 2k1wA5 GLN 25 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 2k1wA5 GLN 25 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 2k1wA5 PRO 26 HA -0.08 0.12 0.42 -0.51 4.44 4.39 2k1wA5 PRO 26 HB2 -0.01 0.01 0.17 -0.04 2.28 2.42 2k1wA5 PRO 26 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2k1wA5 PRO 26 HG2 0.03 -0.00 0.02 -0.04 2.03 2.04 2k1wA5 PRO 26 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2k1wA5 PRO 26 HD2 0.04 0.11 0.08 -0.04 3.68 3.87 2k1wA5 PRO 26 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2k1wA5 GLY 27 H -0.27 0.51 -0.20 -0.55 8.43 7.92 2k1wA5 GLY 27 HA2 -1.01 0.08 0.32 -0.51 4.01 2.89 2k1wA5 GLY 27 HA3 -0.60 -0.19 0.41 -0.51 4.01 3.12 2k1wA5 ALA 28 H 0.11 0.15 0.12 -0.55 8.40 8.23 2k1wA5 ALA 28 HA -0.14 0.09 0.65 -0.75 4.34 4.19 2k1wA5 ALA 28 HB3 0.01 -0.00 -0.10 -0.04 1.41 1.28 2k1wA5 GLY 29 H -0.04 0.15 0.02 -0.55 8.43 8.02 2k1wA5 GLY 29 HA2 0.00 0.18 0.88 -0.51 4.01 4.57 2k1wA5 GLY 29 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 2k1wA5 ASP 30 H -0.02 0.28 0.19 -0.55 8.40 8.30 2k1wA5 ASP 30 HA -0.02 0.04 0.56 -0.75 4.63 4.46 2k1wA5 ASP 30 HB2 -0.04 0.00 -0.05 -0.04 2.71 2.58 2k1wA5 ASP 30 HB3 -0.08 0.11 -0.18 -0.04 2.70 2.51 2k1wA5 ASN 31 H -0.01 0.15 0.12 -0.55 8.53 8.24 2k1wA5 ASN 31 HA -0.01 0.13 0.80 -0.75 4.76 4.92 2k1wA5 ASN 31 HB2 -0.00 -0.04 0.10 -0.04 2.88 2.90 2k1wA5 ASN 31 HB3 -0.01 0.00 0.23 -0.04 2.79 2.97 2k1wA5 ASN 31 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 2k1wA5 ASN 31 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 2k1wA5 LEU 32 H -0.01 0.58 0.14 -0.55 8.37 8.54 2k1wA5 LEU 32 HA 0.01 0.11 0.58 -0.75 4.35 4.29 2k1wA5 LEU 32 HB2 0.03 0.12 -0.07 -0.04 1.64 1.68 2k1wA5 LEU 32 HB3 0.05 -0.13 0.19 -0.04 1.64 1.71 2k1wA5 LEU 32 HG -0.02 -0.10 -0.79 -0.04 1.64 0.69 2k1wA5 LEU 32 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.78 2k1wA5 LEU 32 HD23 -0.03 -0.01 0.10 -0.04 0.89 0.92 2k1wA5 ASN 33 H 0.06 0.17 0.15 -0.55 8.53 8.37 2k1wA5 ASN 33 HA 0.01 0.06 0.71 -0.75 4.76 4.78 2k1wA5 ASN 33 HB2 0.02 0.07 -0.10 -0.04 2.88 2.83 2k1wA5 ASN 33 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 2k1wA5 ASN 33 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 2k1wA5 ASN 33 HD22 0.10 0.02 0.03 -0.04 7.74 7.86 2k1wA5 ASP 34 H -0.01 0.14 -0.04 -0.55 8.40 7.95 2k1wA5 ASP 34 HA 0.00 0.17 0.42 -0.75 4.63 4.47 2k1wA5 ASP 34 HB2 -0.02 -0.16 -0.05 -0.04 2.71 2.44 2k1wA5 ASP 34 HB3 -0.01 0.22 0.13 -0.04 2.70 3.00 2k1wA5 LYS 35 H -0.04 0.54 0.07 -0.55 8.42 8.45 2k1wA5 LYS 35 HA -0.07 0.12 0.55 -0.75 4.32 4.17 2k1wA5 LYS 35 HB2 -0.27 0.09 0.03 -0.04 1.87 1.68 2k1wA5 LYS 35 HB3 -0.33 0.00 0.02 -0.04 1.79 1.44 2k1wA5 LYS 35 HG2 -0.08 0.01 -0.01 -0.04 1.46 1.34 2k1wA5 LYS 35 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.35 2k1wA5 LYS 35 HD2 -0.02 -0.12 -0.52 -0.04 1.69 0.99 2k1wA5 LYS 35 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 2k1wA5 LYS 35 HE2 -0.04 0.08 -0.18 -0.04 2.99 2.81 2k1wA5 LYS 35 HE3 -0.01 -0.01 -0.28 -0.04 2.99 2.65 2k1wA5 ILE 36 H -0.13 0.07 0.07 -0.55 8.25 7.71 2k1wA5 ILE 36 HA -0.09 0.10 0.35 -0.75 4.18 3.78 2k1wA5 ILE 36 HB -0.09 -0.04 0.18 -0.04 1.89 1.89 2k1wA5 ILE 36 HG12 -0.16 -0.22 -0.23 -0.04 1.49 0.85 2k1wA5 ILE 36 HG13 -0.19 0.22 -0.15 -0.04 1.21 1.06 2k1wA5 ILE 36 HG23 -0.11 -0.05 0.08 -0.04 0.93 0.81 2k1wA5 ILE 36 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.51 2k1wA5 SER 37 H -0.00 0.08 0.13 -0.55 8.46 8.12 2k1wA5 SER 37 HA -0.01 0.31 0.62 -0.75 4.49 4.66 2k1wA5 SER 37 HB2 0.09 0.08 -0.05 -0.04 3.95 4.02 2k1wA5 SER 37 HB3 0.21 -0.09 -0.13 -0.04 3.93 3.88 2k1wA5 SER 38 H 0.05 0.30 0.13 -0.55 8.46 8.40 2k1wA5 SER 38 HA -0.07 0.40 1.09 -0.75 4.49 5.16 2k1wA5 SER 38 HB2 -0.23 -0.03 -0.01 -0.04 3.95 3.63 2k1wA5 SER 38 HB3 -0.18 0.03 0.09 -0.04 3.93 3.83 2k1wA5 ILE 39 H 0.16 0.61 0.21 -0.55 8.25 8.68 2k1wA5 ILE 39 HA 0.03 0.11 1.06 -0.75 4.18 4.63 2k1wA5 ILE 39 HB 0.10 -0.04 0.17 -0.04 1.89 2.08 2k1wA5 ILE 39 HG12 -0.97 0.01 -0.09 -0.04 1.49 0.39 2k1wA5 ILE 39 HG13 -0.18 0.01 -0.06 -0.04 1.21 0.94 2k1wA5 ILE 39 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 2k1wA5 ILE 39 HD13 -0.02 0.04 -0.32 -0.04 0.88 0.53 2k1wA5 LYS 40 H 0.06 0.38 0.17 -0.55 8.42 8.48 2k1wA5 LYS 40 HA 0.13 0.18 1.01 -0.75 4.32 4.88 2k1wA5 LYS 40 HB2 0.03 -0.05 -0.06 -0.04 1.87 1.75 2k1wA5 LYS 40 HB3 0.05 0.08 0.20 -0.04 1.79 2.08 2k1wA5 LYS 40 HG2 0.08 0.02 -0.13 -0.04 1.46 1.39 2k1wA5 LYS 40 HG3 0.04 -0.03 -0.04 -0.04 1.46 1.38 2k1wA5 LYS 40 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 2k1wA5 LYS 40 HD3 0.05 0.00 -0.07 -0.04 1.68 1.63 2k1wA5 LYS 40 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.92 2k1wA5 LYS 40 HE3 0.05 -0.00 -0.10 -0.04 2.99 2.90 2k1wA5 VAL 41 H 0.27 0.43 0.09 -0.55 8.24 8.48 2k1wA5 VAL 41 HA 0.08 0.13 0.71 -0.75 4.13 4.30 2k1wA5 VAL 41 HB -0.76 0.02 -0.10 -0.04 2.12 1.24 2k1wA5 VAL 41 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 2k1wA5 VAL 41 HG23 -0.18 -0.06 -0.32 -0.04 0.95 0.35 2k1wA5 LYS 42 H 0.17 0.24 0.05 -0.55 8.42 8.33 2k1wA5 LYS 42 HA 0.31 0.11 0.94 -0.75 4.32 4.92 2k1wA5 LYS 42 HB2 0.11 0.01 0.20 -0.04 1.87 2.16 2k1wA5 LYS 42 HB3 0.11 0.03 0.08 -0.04 1.79 1.98 2k1wA5 LYS 42 HG2 0.10 0.05 -0.14 -0.04 1.46 1.43 2k1wA5 LYS 42 HG3 0.17 -0.01 -0.74 -0.04 1.46 0.84 2k1wA5 LYS 42 HD2 0.07 0.02 -0.03 -0.04 1.69 1.71 2k1wA5 LYS 42 HD3 0.08 0.01 -0.14 -0.04 1.68 1.59 2k1wA5 LYS 42 HE2 0.10 -0.02 -0.20 -0.04 2.99 2.83 2k1wA5 LYS 42 HE3 0.10 -0.00 0.06 -0.04 2.99 3.11 2k1wA5 SER 43 H 0.50 0.27 -0.18 -0.55 8.46 8.50 2k1wA5 SER 43 HA 0.15 0.07 0.55 -0.75 4.49 4.50 2k1wA5 SER 43 HB2 0.17 0.02 -0.04 -0.04 3.95 4.07 2k1wA5 SER 43 HB3 0.14 0.10 -0.01 -0.04 3.93 4.12 2k1wA5 GLY 44 H 0.08 0.07 0.09 -0.55 8.43 8.13 2k1wA5 GLY 44 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 2k1wA5 GLY 44 HA3 0.06 0.34 0.43 -0.51 4.01 4.32 2k1wA5 THR 45 H -0.04 0.24 0.27 -0.55 8.28 8.20 2k1wA5 THR 45 HA -0.77 0.29 1.04 -0.75 4.39 4.19 2k1wA5 THR 45 HB -0.21 0.02 0.01 -0.04 4.32 4.10 2k1wA5 THR 45 HG23 -0.16 -0.02 -0.17 -0.04 1.22 0.83 2k1wA5 TRP 46 H -0.58 0.54 0.37 -0.55 7.97 7.75 2k1wA5 TRP 46 HA -0.03 0.27 1.07 -0.75 4.62 5.18 2k1wA5 TRP 46 HB2 -0.07 -0.02 -0.15 -0.04 3.23 2.95 2k1wA5 TRP 46 HB3 -0.07 0.04 -0.17 -0.04 3.23 2.99 2k1wA5 TRP 46 HD1 0.00 -0.14 -0.31 -0.04 7.22 6.73 2k1wA5 TRP 46 HE1 0.03 0.30 -0.21 -0.04 10.20 10.28 2k1wA5 TRP 46 HE3 0.22 -0.07 -0.10 -0.04 7.59 7.60 2k1wA5 TRP 46 HZ2 0.05 -0.19 -0.50 -0.04 7.44 6.76 2k1wA5 TRP 46 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.05 2k1wA5 TRP 46 HH2 0.06 0.09 0.18 -0.04 7.19 7.47 2k1wA5 ARG 47 H 0.13 0.40 0.20 -0.55 8.46 8.63 2k1wA5 ARG 47 HA 0.18 0.12 0.96 -0.75 4.34 4.84 2k1wA5 ARG 47 HB2 0.28 -0.04 0.20 -0.04 1.90 2.30 2k1wA5 ARG 47 HB3 0.53 0.04 -0.03 -0.04 1.80 2.29 2k1wA5 ARG 47 HG2 0.23 0.01 -0.06 -0.04 1.67 1.81 2k1wA5 ARG 47 HG3 0.27 0.03 -0.24 -0.04 1.67 1.69 2k1wA5 ARG 47 HD2 0.12 0.01 -0.11 -0.04 3.22 3.20 2k1wA5 ARG 47 HD3 0.12 -0.00 -0.01 -0.04 3.22 3.29 2k1wA5 PHE 48 H -0.06 0.57 0.21 -0.55 8.34 8.51 2k1wA5 PHE 48 HA -0.25 0.09 0.83 -0.75 4.62 4.54 2k1wA5 PHE 48 HB2 -1.22 0.23 0.21 -0.04 3.15 2.33 2k1wA5 PHE 48 HB3 -0.15 -0.02 -0.04 -0.04 3.06 2.81 2k1wA5 PHE 48 HD2 -0.32 0.02 -0.11 -0.04 7.28 6.83 2k1wA5 PHE 48 HE2 -0.57 0.01 -0.15 -0.04 7.38 6.64 2k1wA5 PHE 48 HZ -1.00 -0.01 -0.15 -0.04 7.32 6.11 2k1wA5 TYR 49 H -0.24 0.34 0.22 -0.55 8.29 8.05 2k1wA5 TYR 49 HA 0.31 0.27 0.69 -0.75 4.56 5.08 2k1wA5 TYR 49 HB2 0.20 -0.10 -0.26 -0.04 3.06 2.86 2k1wA5 TYR 49 HB3 0.28 0.02 -0.17 -0.04 2.98 3.06 2k1wA5 TYR 49 HD2 0.19 -0.05 -0.28 -0.04 7.15 6.97 2k1wA5 TYR 49 HE2 0.05 -0.10 -0.07 -0.04 6.85 6.68 2k1wA5 GLU 50 H 0.29 0.21 0.11 -0.55 8.60 8.65 2k1wA5 GLU 50 HA 0.13 0.07 0.80 -0.75 4.29 4.54 2k1wA5 GLU 50 HB2 0.11 -0.02 0.20 -0.04 2.09 2.34 2k1wA5 GLU 50 HB3 -0.03 0.10 0.27 -0.04 1.99 2.28 2k1wA5 GLU 50 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2k1wA5 GLU 50 HG3 0.08 -0.01 -0.02 -0.04 2.34 2.35 2k1wA5 TYR 51 H 0.27 0.49 0.04 -0.55 8.29 8.55 2k1wA5 TYR 51 HA 0.05 0.07 0.36 -0.75 4.56 4.28 2k1wA5 TYR 51 HB2 0.10 -0.30 -0.42 -0.04 3.06 2.40 2k1wA5 TYR 51 HB3 0.02 0.18 0.04 -0.04 2.98 3.17 2k1wA5 TYR 51 HD2 0.02 -0.19 0.13 -0.04 7.15 7.08 2k1wA5 TYR 51 HE2 0.02 -0.06 0.05 -0.04 6.85 6.81 2k1wA5 ILE 52 H 0.28 0.14 0.07 -0.55 8.25 8.19 2k1wA5 ILE 52 HA -0.05 0.07 0.38 -0.75 4.18 3.82 2k1wA5 ILE 52 HB -0.17 0.03 0.08 -0.04 1.89 1.79 2k1wA5 ILE 52 HG12 -1.28 0.08 0.00 -0.04 1.49 0.25 2k1wA5 ILE 52 HG13 -1.11 -0.24 0.01 -0.04 1.21 -0.17 2k1wA5 ILE 52 HG23 -0.45 0.01 -0.35 -0.04 0.93 0.11 2k1wA5 ILE 52 HD13 -0.11 0.01 0.05 -0.04 0.88 0.78 2k1wA5 ASN 53 H -0.13 0.13 0.10 -0.55 8.53 8.08 2k1wA5 ASN 53 HA -0.15 0.13 0.29 -0.75 4.76 4.29 2k1wA5 ASN 53 HB2 0.11 -0.04 0.09 -0.04 2.88 2.99 2k1wA5 ASN 53 HB3 0.07 0.01 -0.03 -0.04 2.79 2.80 2k1wA5 ASN 53 HD21 0.07 -0.04 0.02 -0.04 7.03 7.04 2k1wA5 ASN 53 HD22 0.10 0.02 -0.04 -0.04 7.74 7.77 2k1wA5 TYR 54 H -0.59 0.01 -0.64 -0.55 8.29 6.51 2k1wA5 TYR 54 HA -0.07 0.19 0.85 -0.75 4.56 4.77 2k1wA5 TYR 54 HB2 -0.04 0.02 0.07 -0.04 3.06 3.07 2k1wA5 TYR 54 HB3 -0.04 0.03 -0.07 -0.04 2.98 2.86 2k1wA5 TYR 54 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.08 2k1wA5 TYR 54 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2k1wA5 GLY 55 H -0.07 0.20 -0.21 -0.55 8.43 7.80 2k1wA5 GLY 55 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 2k1wA5 GLY 55 HA3 -0.11 0.19 0.93 -0.51 4.01 4.51 2k1wA5 GLY 56 H -0.04 0.18 0.11 -0.55 8.43 8.13 2k1wA5 GLY 56 HA2 -0.10 0.13 0.47 -0.51 4.01 4.00 2k1wA5 GLY 56 HA3 0.16 0.12 0.09 -0.51 4.01 3.86 2k1wA5 ARG 57 H 0.33 0.20 -0.03 -0.55 8.46 8.41 2k1wA5 ARG 57 HA 0.17 0.07 0.59 -0.75 4.34 4.43 2k1wA5 ARG 57 HB2 0.17 0.08 -0.00 -0.04 1.90 2.10 2k1wA5 ARG 57 HB3 0.18 0.00 0.07 -0.04 1.80 2.02 2k1wA5 ARG 57 HG2 0.20 0.10 0.10 -0.04 1.67 2.04 2k1wA5 ARG 57 HG3 0.30 -0.14 0.18 -0.04 1.67 1.97 2k1wA5 ARG 57 HD2 0.33 -0.14 0.12 -0.04 3.22 3.49 2k1wA5 ARG 57 HD3 0.19 0.10 -0.05 -0.04 3.22 3.41 2k1wA5 TYR 58 H 0.27 0.17 0.23 -0.55 8.29 8.42 2k1wA5 TYR 58 HA 0.30 0.13 0.55 -0.75 4.56 4.78 2k1wA5 TYR 58 HB2 0.07 0.02 0.03 -0.04 3.06 3.13 2k1wA5 TYR 58 HB3 0.10 -0.02 0.17 -0.04 2.98 3.19 2k1wA5 TYR 58 HD2 0.16 0.02 -0.04 -0.04 7.15 7.25 2k1wA5 TYR 58 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.82 2k1wA5 TRP 59 H 0.39 0.43 0.18 -0.55 7.97 8.42 2k1wA5 TRP 59 HA -0.38 0.03 0.71 -0.75 4.62 4.23 2k1wA5 TRP 59 HB2 -0.07 0.03 -0.02 -0.04 3.23 3.13 2k1wA5 TRP 59 HB3 0.03 0.11 -0.00 -0.04 3.23 3.33 2k1wA5 TRP 59 HD1 -0.11 0.04 -0.02 -0.04 7.22 7.08 2k1wA5 TRP 59 HE1 -0.09 -0.02 -0.10 -0.04 10.20 9.95 2k1wA5 TRP 59 HE3 -0.04 0.05 -0.10 -0.04 7.59 7.46 2k1wA5 TRP 59 HZ2 -0.45 -0.03 -0.07 -0.04 7.44 6.85 2k1wA5 TRP 59 HZ3 -0.64 -0.00 -0.08 -0.04 7.13 6.36 2k1wA5 TRP 59 HH2 -1.78 -0.04 -0.07 -0.04 7.19 5.26 2k1wA5 ASP 60 H -0.40 0.13 0.17 -0.55 8.40 7.75 2k1wA5 ASP 60 HA -0.24 0.15 1.15 -0.75 4.63 4.93 2k1wA5 ASP 60 HB2 -0.02 0.11 0.15 -0.04 2.71 2.91 2k1wA5 ASP 60 HB3 0.26 -0.10 0.10 -0.04 2.70 2.91 2k1wA5 LEU 61 H -0.29 0.48 0.41 -0.55 8.37 8.43 2k1wA5 LEU 61 HA -0.18 0.05 0.59 -0.75 4.35 4.06 2k1wA5 LEU 61 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.59 2k1wA5 LEU 61 HB3 -0.20 0.06 -0.32 -0.04 1.64 1.15 2k1wA5 LEU 61 HG -0.48 -0.03 -0.10 -0.04 1.64 0.99 2k1wA5 LEU 61 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 2k1wA5 LEU 61 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.30 2k1wA5 GLY 62 H -0.25 0.08 0.10 -0.55 8.43 7.81 2k1wA5 GLY 62 HA2 -0.65 0.24 0.81 -0.51 4.01 3.90 2k1wA5 GLY 62 HA3 -0.29 0.01 0.37 -0.51 4.01 3.60 2k1wA5 PRO 63 HA 0.15 0.23 0.62 -0.51 4.44 4.93 2k1wA5 PRO 63 HB2 0.06 0.03 0.16 -0.04 2.28 2.48 2k1wA5 PRO 63 HB3 0.09 -0.15 0.18 -0.04 2.02 2.10 2k1wA5 PRO 63 HG2 -0.03 0.02 0.18 -0.04 2.03 2.15 2k1wA5 PRO 63 HG3 -0.01 0.01 0.11 -0.04 2.03 2.09 2k1wA5 PRO 63 HD2 -0.15 0.02 0.21 -0.04 3.68 3.72 2k1wA5 PRO 63 HD3 -0.18 0.39 0.22 -0.04 3.65 4.04 2k1wA5 GLY 64 H 0.27 0.44 0.45 -0.55 8.43 9.04 2k1wA5 GLY 64 HA2 0.10 0.03 0.52 -0.51 4.01 4.15 2k1wA5 GLY 64 HA3 0.08 0.02 0.25 -0.51 4.01 3.85 2k1wA5 GLU 65 H 0.09 0.13 0.14 -0.55 8.60 8.41 2k1wA5 GLU 65 HA 0.14 0.35 1.03 -0.75 4.29 5.06 2k1wA5 GLU 65 HB2 0.06 -0.03 0.06 -0.04 2.09 2.13 2k1wA5 GLU 65 HB3 0.04 -0.03 0.17 -0.04 1.99 2.12 2k1wA5 GLU 65 HG2 0.01 0.12 -0.25 -0.04 2.34 2.19 2k1wA5 GLU 65 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 2k1wA5 TYR 66 H 0.23 0.82 0.38 -0.55 8.29 9.17 2k1wA5 TYR 66 HA 0.05 0.09 0.78 -0.75 4.56 4.73 2k1wA5 TYR 66 HB2 0.22 0.04 0.02 -0.04 3.06 3.30 2k1wA5 TYR 66 HB3 0.09 0.05 0.20 -0.04 2.98 3.28 2k1wA5 TYR 66 HD2 0.03 -0.03 -0.11 -0.04 7.15 6.99 2k1wA5 TYR 66 HE2 -0.19 0.01 -0.09 -0.04 6.85 6.54 2k1wA5 SER 67 H -0.53 0.11 0.07 -0.55 8.46 7.56 2k1wA5 SER 67 HA -0.55 0.49 0.68 -0.75 4.49 4.35 2k1wA5 SER 67 HB2 -0.23 -0.02 0.12 -0.04 3.95 3.77 2k1wA5 SER 67 HB3 -0.20 0.06 -0.25 -0.04 3.93 3.50 2k1wA5 SER 68 H -1.61 0.13 0.08 -0.55 8.46 6.51 2k1wA5 SER 68 HA -0.24 0.17 0.63 -0.75 4.49 4.29 2k1wA5 SER 68 HB2 -0.08 0.11 -0.02 -0.04 3.95 3.92 2k1wA5 SER 68 HB3 -0.11 -0.37 0.10 -0.04 3.93 3.51 2k1wA5 VAL 69 H -0.11 -0.09 0.17 -0.55 8.24 7.67 2k1wA5 VAL 69 HA -0.08 0.16 0.45 -0.75 4.13 3.91 2k1wA5 VAL 69 HB -0.09 0.14 -0.25 -0.04 2.12 1.88 2k1wA5 VAL 69 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.81 2k1wA5 VAL 69 HG23 -0.05 -0.00 0.13 -0.04 0.95 0.99 2k1wA5 GLU 70 H -0.07 -0.17 0.14 -0.55 8.60 7.96 2k1wA5 GLU 70 HA -0.05 0.14 0.33 -0.75 4.29 3.96 2k1wA5 GLU 70 HB2 -0.04 0.02 0.05 -0.04 2.09 2.07 2k1wA5 GLU 70 HB3 -0.04 0.27 0.26 -0.04 1.99 2.45 2k1wA5 GLU 70 HG2 -0.05 0.10 -0.40 -0.04 2.34 1.95 2k1wA5 GLU 70 HG3 -0.06 -0.23 -0.09 -0.04 2.34 1.92 2k1wA5 SER 71 H -0.07 -0.09 0.17 -0.55 8.46 7.93 2k1wA5 SER 71 HA -0.07 0.24 0.69 -0.75 4.49 4.59 2k1wA5 SER 71 HB2 -0.06 -0.02 0.12 -0.04 3.95 3.95 2k1wA5 SER 71 HB3 -0.08 0.02 0.12 -0.04 3.93 3.95 2k1wA5 ALA 72 H -0.09 -0.03 -0.67 -0.55 8.40 7.06 2k1wA5 ALA 72 HA -0.31 0.23 0.72 -0.75 4.34 4.23 2k1wA5 ALA 72 HB3 -0.22 0.01 -0.06 -0.04 1.41 1.10 2k1wA5 GLY 73 H -0.08 0.09 -0.17 -0.55 8.43 7.72 2k1wA5 GLY 73 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.81 2k1wA5 GLY 73 HA3 -0.04 0.11 0.34 -0.51 4.01 3.90 2k1wA5 ILE 74 H -0.02 0.10 0.01 -0.55 8.25 7.78 2k1wA5 ILE 74 HA -0.02 0.34 0.82 -0.75 4.18 4.56 2k1wA5 ILE 74 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 2k1wA5 ILE 74 HG12 -0.04 -0.21 -0.46 -0.04 1.49 0.74 2k1wA5 ILE 74 HG13 -0.03 0.02 -0.16 -0.04 1.21 0.99 2k1wA5 ILE 74 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.77 2k1wA5 ILE 74 HD13 -0.04 0.02 -0.27 -0.04 0.88 0.54 2k1wA5 PRO 75 HA 0.00 0.14 0.66 -0.51 4.44 4.72 2k1wA5 PRO 75 HB2 -0.03 0.08 0.16 -0.04 2.28 2.45 2k1wA5 PRO 75 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 2k1wA5 PRO 75 HG2 0.03 0.11 0.06 -0.04 2.03 2.19 2k1wA5 PRO 75 HG3 0.02 -0.02 -0.01 -0.04 2.03 1.98 2k1wA5 PRO 75 HD2 -0.02 0.28 -0.09 -0.04 3.68 3.81 2k1wA5 PRO 75 HD3 -0.00 0.02 -0.16 -0.04 3.65 3.47 2k1wA5 ASP 76 H -0.05 0.25 0.10 -0.55 8.40 8.16 2k1wA5 ASP 76 HA -0.02 -0.18 0.52 -0.75 4.63 4.19 2k1wA5 ASP 76 HB2 -0.05 0.01 -0.42 -0.04 2.71 2.21 2k1wA5 ASP 76 HB3 -0.08 -0.03 -0.01 -0.04 2.70 2.53 2k1wA5 ASN 77 H -0.01 0.05 0.11 -0.55 8.53 8.14 2k1wA5 ASN 77 HA -0.02 0.11 0.49 -0.75 4.76 4.59 2k1wA5 ASN 77 HB2 0.02 -0.04 -0.73 -0.04 2.88 2.08 2k1wA5 ASN 77 HB3 0.02 -0.05 -0.09 -0.04 2.79 2.62 2k1wA5 ASN 77 HD21 0.04 -0.00 -0.08 -0.04 7.03 6.95 2k1wA5 ASN 77 HD22 0.02 -0.06 -0.07 -0.04 7.74 7.60 2k1wA5 SER 78 H -0.11 0.63 -0.22 -0.55 8.46 8.21 2k1wA5 SER 78 HA -0.03 0.17 0.96 -0.75 4.49 4.84 2k1wA5 SER 78 HB2 -0.05 -0.01 -0.08 -0.04 3.95 3.77 2k1wA5 SER 78 HB3 -0.13 0.06 -0.02 -0.04 3.93 3.80 2k1wA5 ILE 79 H -0.01 0.12 0.08 -0.55 8.25 7.89 2k1wA5 ILE 79 HA 0.03 0.02 0.26 -0.75 4.18 3.73 2k1wA5 ILE 79 HB 0.04 0.08 -0.12 -0.04 1.89 1.85 2k1wA5 ILE 79 HG12 0.02 0.01 -0.04 -0.04 1.49 1.44 2k1wA5 ILE 79 HG13 -0.01 -0.09 -0.37 -0.04 1.21 0.71 2k1wA5 ILE 79 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 2k1wA5 ILE 79 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.83 2k1wA5 SER 80 H 0.02 0.01 -0.29 -0.55 8.46 7.65 2k1wA5 SER 80 HA 0.10 0.11 0.75 -0.75 4.49 4.71 2k1wA5 SER 80 HB2 0.05 0.17 0.05 -0.04 3.95 4.18 2k1wA5 SER 80 HB3 0.09 -0.04 -0.01 -0.04 3.93 3.92 2k1wA5 SER 81 H 0.03 0.56 0.34 -0.55 8.46 8.84 2k1wA5 SER 81 HA 0.03 -0.04 0.54 -0.75 4.49 4.26 2k1wA5 SER 81 HB2 0.18 0.09 -0.34 -0.04 3.95 3.83 2k1wA5 SER 81 HB3 0.18 -0.04 -0.14 -0.04 3.93 3.90 2k1wA5 PHE 82 H -0.32 0.14 0.07 -0.55 8.34 7.68 2k1wA5 PHE 82 HA -0.79 0.44 0.86 -0.75 4.62 4.38 2k1wA5 PHE 82 HB2 -1.55 -0.00 -0.20 -0.04 3.15 1.35 2k1wA5 PHE 82 HB3 -1.20 -0.01 -0.18 -0.04 3.06 1.63 2k1wA5 PHE 82 HD2 -0.57 -0.03 -0.21 -0.04 7.28 6.42 2k1wA5 PHE 82 HE2 -0.18 0.03 -0.31 -0.04 7.38 6.88 2k1wA5 PHE 82 HZ -0.01 0.10 -0.17 -0.04 7.32 7.19 2k1wA5 ARG 83 H -0.15 0.32 0.17 -0.55 8.46 8.25 2k1wA5 ARG 83 HA -0.27 0.16 0.89 -0.75 4.34 4.36 2k1wA5 ARG 83 HB2 0.03 -0.03 0.14 -0.04 1.90 2.00 2k1wA5 ARG 83 HB3 -0.03 0.06 -0.04 -0.04 1.80 1.75 2k1wA5 ARG 83 HG2 0.00 -0.05 -0.18 -0.04 1.67 1.40 2k1wA5 ARG 83 HG3 0.04 0.02 -0.05 -0.04 1.67 1.65 2k1wA5 ARG 83 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 2k1wA5 ARG 83 HD3 -0.11 0.03 -0.01 -0.04 3.22 3.08 2k1wA5 GLN 84 H -0.20 0.19 0.12 -0.55 8.47 8.02 2k1wA5 GLN 84 HA 0.28 0.10 0.67 -0.75 4.36 4.66 2k1wA5 GLN 84 HB2 -0.14 -0.04 0.08 -0.04 2.15 2.01 2k1wA5 GLN 84 HB3 -0.20 0.09 -0.09 -0.04 2.02 1.78 2k1wA5 GLN 84 HG2 -0.63 0.01 -0.13 -0.04 2.40 1.62 2k1wA5 GLN 84 HG3 -0.33 -0.04 -0.27 -0.04 2.39 1.70 2k1wA5 GLN 84 HE21 -0.87 0.04 -0.13 -0.04 6.97 5.96 2k1wA5 GLN 84 HE22 -0.82 0.00 0.06 -0.04 7.69 6.90 2k1wA5 ILE 85 H 0.41 0.55 0.21 -0.55 8.25 8.87 2k1wA5 ILE 85 HA 0.08 0.15 0.58 -0.75 4.18 4.24 2k1wA5 ILE 85 HB 0.08 -0.02 0.26 -0.04 1.89 2.17 2k1wA5 ILE 85 HG12 0.13 0.17 0.15 -0.04 1.49 1.90 2k1wA5 ILE 85 HG13 0.06 -0.08 -0.00 -0.04 1.21 1.15 2k1wA5 ILE 85 HG23 0.04 -0.02 0.06 -0.04 0.93 0.97 2k1wA5 ILE 85 HD13 0.05 -0.02 -0.27 -0.04 0.88 0.59