============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 -0.194 -2.749 6.468 -99.200 -91.000 HIS 16 0.900 6.204 -8.650 -1.114 -99.200 -91.000 TYR 21 0.840 -3.049 11.394 4.086 -99.200 -91.000 TYR 29 0.840 -5.047 2.081 -0.069 -99.200 -91.000 TYR 36 0.840 2.520 -10.683 -2.018 -99.200 -91.000 HIS 43 0.900 0.080 -14.082 2.973 -99.200 -91.000 PHE 44 1.000 3.412 -15.191 -5.671 -99.200 -91.000 PHE 45 1.000 -2.915 -18.895 -3.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k36A16 VAL 1 HA -0.02 -0.01 0.19 -0.75 4.13 3.54 1k36A16 VAL 1 HB -0.01 -0.08 0.08 -0.04 2.12 2.07 1k36A16 VAL 1 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.83 1k36A16 VAL 1 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1k36A16 SER 2 H -0.01 0.13 0.08 -0.55 8.46 8.11 1k36A16 SER 2 HA 0.01 0.14 0.76 -0.75 4.49 4.64 1k36A16 SER 2 HB2 0.01 -0.04 0.20 -0.04 3.95 4.08 1k36A16 SER 2 HB3 0.04 -0.03 0.11 -0.04 3.93 4.01 1k36A16 ILE 3 H 0.01 0.28 0.23 -0.55 8.25 8.22 1k36A16 ILE 3 HA 0.07 0.32 1.01 -0.75 4.18 4.83 1k36A16 ILE 3 HB -0.06 -0.01 -0.24 -0.04 1.89 1.54 1k36A16 ILE 3 HG12 0.01 0.11 0.01 -0.04 1.49 1.58 1k36A16 ILE 3 HG13 0.03 -0.00 0.13 -0.04 1.21 1.33 1k36A16 ILE 3 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 1k36A16 ILE 3 HD13 -0.18 -0.02 -0.14 -0.04 0.88 0.50 1k36A16 THR 4 H 0.17 0.18 0.35 -0.55 8.28 8.43 1k36A16 THR 4 HA 0.03 0.21 0.93 -0.75 4.39 4.81 1k36A16 THR 4 HB 0.03 0.07 0.01 -0.04 4.32 4.39 1k36A16 THR 4 HG23 -0.05 0.02 0.08 -0.04 1.22 1.23 1k36A16 LYS 5 H 0.02 0.13 0.18 -0.55 8.42 8.19 1k36A16 LYS 5 HA 0.05 0.29 0.90 -0.75 4.32 4.81 1k36A16 LYS 5 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 1k36A16 LYS 5 HB3 0.02 0.12 0.03 -0.04 1.79 1.92 1k36A16 LYS 5 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 1k36A16 LYS 5 HG3 0.04 0.18 0.16 -0.04 1.46 1.80 1k36A16 LYS 5 HD2 0.03 0.04 -0.09 -0.04 1.69 1.62 1k36A16 LYS 5 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1k36A16 LYS 5 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1k36A16 LYS 5 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1k36A16 CYS 6 H 0.04 0.16 0.02 -0.55 8.50 8.17 1k36A16 CYS 6 HA 0.03 0.19 0.70 -0.75 4.58 4.76 1k36A16 CYS 6 HB2 0.04 0.03 -0.01 -0.04 2.97 3.00 1k36A16 CYS 6 HB3 0.04 -0.13 0.06 -0.04 2.97 2.91 1k36A16 SER 7 H 0.02 0.07 0.08 -0.55 8.46 8.08 1k36A16 SER 7 HA 0.01 0.30 0.84 -0.75 4.49 4.89 1k36A16 SER 7 HB2 0.01 0.06 -0.08 -0.04 3.95 3.90 1k36A16 SER 7 HB3 0.01 -0.16 0.05 -0.04 3.93 3.78 1k36A16 SER 8 H 0.00 0.22 0.12 -0.55 8.46 8.27 1k36A16 SER 8 HA 0.01 0.17 0.56 -0.75 4.49 4.47 1k36A16 SER 8 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 1k36A16 SER 8 HB3 0.00 0.00 0.10 -0.04 3.93 4.00 1k36A16 ASP 9 H 0.01 -0.03 -0.62 -0.55 8.40 7.21 1k36A16 ASP 9 HA 0.01 0.26 0.77 -0.75 4.63 4.91 1k36A16 ASP 9 HB2 0.01 -0.07 -0.03 -0.04 2.71 2.57 1k36A16 ASP 9 HB3 0.01 0.05 0.15 -0.04 2.70 2.86 1k36A16 MET 10 H 0.02 0.21 -0.13 -0.55 8.47 8.02 1k36A16 MET 10 HA 0.02 0.24 0.71 -0.75 4.52 4.74 1k36A16 MET 10 HB2 0.02 -0.10 -0.24 -0.04 2.15 1.80 1k36A16 MET 10 HB3 0.03 -0.05 0.06 -0.04 2.03 2.03 1k36A16 MET 10 HG2 0.03 0.03 0.17 -0.04 2.63 2.81 1k36A16 MET 10 HG3 0.02 0.06 0.02 -0.04 2.56 2.63 1k36A16 MET 10 HE3 0.02 -0.03 -0.01 -0.04 2.10 2.04 1k36A16 ASN 11 H 0.02 0.09 -0.10 -0.55 8.53 8.00 1k36A16 ASN 11 HA 0.05 0.19 0.83 -0.75 4.76 5.07 1k36A16 ASN 11 HB2 0.02 0.07 0.18 -0.04 2.88 3.11 1k36A16 ASN 11 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1k36A16 ASN 11 HD21 0.00 0.02 0.06 -0.04 7.03 7.07 1k36A16 ASN 11 HD22 -0.00 0.03 0.04 -0.04 7.74 7.77 1k36A16 GLY 12 H 0.06 0.24 -0.44 -0.55 8.43 7.74 1k36A16 GLY 12 HA2 0.03 0.23 0.78 -0.51 4.01 4.55 1k36A16 GLY 12 HA3 0.05 0.02 0.27 -0.51 4.01 3.83 1k36A16 TYR 13 H 0.08 0.18 -0.40 -0.55 8.29 7.61 1k36A16 TYR 13 HA -0.01 0.13 0.54 -0.75 4.56 4.47 1k36A16 TYR 13 HB2 -0.01 0.12 -0.28 -0.04 3.06 2.84 1k36A16 TYR 13 HB3 -0.02 -0.09 -0.11 -0.04 2.98 2.71 1k36A16 TYR 13 HD2 -0.04 -0.00 -0.05 -0.04 7.15 7.02 1k36A16 TYR 13 HE2 -0.06 -0.01 0.00 -0.04 6.85 6.74 1k36A16 CYS 14 H 0.07 0.05 -0.05 -0.55 8.50 8.02 1k36A16 CYS 14 HA -0.27 0.32 0.68 -0.75 4.58 4.55 1k36A16 CYS 14 HB2 -0.08 -0.03 -0.39 -0.04 2.97 2.43 1k36A16 CYS 14 HB3 -0.03 0.03 -0.22 -0.04 2.97 2.70 1k36A16 LEU 15 H -0.15 0.57 0.21 -0.55 8.37 8.45 1k36A16 LEU 15 HA -0.19 0.13 0.65 -0.75 4.35 4.19 1k36A16 LEU 15 HB2 -0.34 0.01 0.17 -0.04 1.64 1.45 1k36A16 LEU 15 HB3 -0.43 -0.03 0.06 -0.04 1.64 1.20 1k36A16 LEU 15 HG -0.07 0.23 0.15 -0.04 1.64 1.91 1k36A16 LEU 15 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1k36A16 LEU 15 HD23 -0.08 -0.05 -0.41 -0.04 0.89 0.31 1k36A16 HIS 16 H -0.10 0.21 0.02 -0.55 8.41 8.00 1k36A16 HIS 16 HA -0.04 0.24 0.75 -0.75 4.63 4.82 1k36A16 HIS 16 HB2 -0.49 -0.18 0.20 -0.04 3.26 2.75 1k36A16 HIS 16 HB3 0.07 0.04 0.10 -0.04 3.20 3.37 1k36A16 HIS 16 HD2 0.09 0.04 -0.07 -0.04 6.97 6.98 1k36A16 HIS 16 HE1 0.05 0.10 -0.02 -0.04 7.75 7.84 1k36A16 GLY 17 H -0.05 0.48 -0.28 -0.55 8.43 8.03 1k36A16 GLY 17 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 1k36A16 GLY 17 HA3 -0.01 0.08 0.20 -0.51 4.01 3.77 1k36A16 GLN 18 H 0.05 0.45 0.19 -0.55 8.47 8.61 1k36A16 GLN 18 HA 0.03 0.17 0.93 -0.75 4.36 4.73 1k36A16 GLN 18 HB2 0.07 -0.05 0.12 -0.04 2.15 2.25 1k36A16 GLN 18 HB3 0.05 0.08 0.02 -0.04 2.02 2.12 1k36A16 GLN 18 HG2 0.03 -0.04 -0.47 -0.04 2.40 1.89 1k36A16 GLN 18 HG3 0.04 -0.00 -0.06 -0.04 2.39 2.32 1k36A16 GLN 18 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.88 1k36A16 GLN 18 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1k36A16 CYS 19 H 0.04 0.13 0.17 -0.55 8.50 8.30 1k36A16 CYS 19 HA 0.10 0.14 0.69 -0.75 4.58 4.75 1k36A16 CYS 19 HB2 0.05 0.02 0.13 -0.04 2.97 3.13 1k36A16 CYS 19 HB3 0.06 -0.11 0.05 -0.04 2.97 2.92 1k36A16 ILE 20 H 0.14 0.53 0.37 -0.55 8.25 8.74 1k36A16 ILE 20 HA 0.10 0.21 0.74 -0.75 4.18 4.47 1k36A16 ILE 20 HB 0.06 -0.12 0.14 -0.04 1.89 1.93 1k36A16 ILE 20 HG12 0.28 0.13 -0.13 -0.04 1.49 1.72 1k36A16 ILE 20 HG13 0.23 -0.13 -0.23 -0.04 1.21 1.05 1k36A16 ILE 20 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 1k36A16 ILE 20 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.59 1k36A16 TYR 21 H 0.16 0.24 0.24 -0.55 8.29 8.37 1k36A16 TYR 21 HA 0.05 0.18 0.96 -0.75 4.56 4.99 1k36A16 TYR 21 HB2 0.02 0.08 -0.21 -0.04 3.06 2.91 1k36A16 TYR 21 HB3 0.01 -0.12 0.04 -0.04 2.98 2.86 1k36A16 TYR 21 HD2 0.00 -0.06 -0.21 -0.04 7.15 6.84 1k36A16 TYR 21 HE2 0.00 -0.02 -0.18 -0.04 6.85 6.61 1k36A16 LEU 22 H -0.32 0.45 0.24 -0.55 8.37 8.19 1k36A16 LEU 22 HA -0.16 0.12 0.62 -0.75 4.35 4.19 1k36A16 LEU 22 HB2 -0.19 0.21 0.16 -0.04 1.64 1.78 1k36A16 LEU 22 HB3 -0.14 -0.18 -0.03 -0.04 1.64 1.25 1k36A16 LEU 22 HG -0.03 -0.02 -0.00 -0.04 1.64 1.54 1k36A16 LEU 22 HD13 0.08 0.01 -0.03 -0.04 0.93 0.95 1k36A16 LEU 22 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.47 1k36A16 VAL 23 H -0.05 0.40 0.32 -0.55 8.24 8.36 1k36A16 VAL 23 HA 0.12 0.12 0.57 -0.75 4.13 4.19 1k36A16 VAL 23 HB 0.13 0.11 0.08 -0.04 2.12 2.41 1k36A16 VAL 23 HG13 0.01 0.04 0.10 -0.04 0.97 1.08 1k36A16 VAL 23 HG23 0.09 -0.01 0.03 -0.04 0.95 1.01 1k36A16 ASP 24 H -0.05 0.07 0.03 -0.55 8.40 7.90 1k36A16 ASP 24 HA -0.01 0.13 0.52 -0.75 4.63 4.51 1k36A16 ASP 24 HB2 -0.04 -0.01 0.02 -0.04 2.71 2.65 1k36A16 ASP 24 HB3 -0.02 0.04 0.09 -0.04 2.70 2.76 1k36A16 MET 25 H -0.10 -0.04 -0.65 -0.55 8.47 7.13 1k36A16 MET 25 HA -0.04 0.21 0.64 -0.75 4.52 4.57 1k36A16 MET 25 HB2 -0.04 -0.11 -0.12 -0.04 2.15 1.84 1k36A16 MET 25 HB3 -0.04 0.01 0.10 -0.04 2.03 2.06 1k36A16 MET 25 HG2 -0.02 0.08 0.04 -0.04 2.63 2.69 1k36A16 MET 25 HG3 -0.01 -0.01 -0.15 -0.04 2.56 2.34 1k36A16 MET 25 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1k36A16 SER 26 H -0.08 0.19 -0.26 -0.55 8.46 7.77 1k36A16 SER 26 HA -0.54 0.20 0.38 -0.75 4.49 3.78 1k36A16 SER 26 HB2 0.09 -0.03 0.09 -0.04 3.95 4.06 1k36A16 SER 26 HB3 0.07 0.04 0.12 -0.04 3.93 4.12 1k36A16 GLN 27 H -0.48 0.13 0.34 -0.55 8.47 7.91 1k36A16 GLN 27 HA -0.06 0.04 0.63 -0.75 4.36 4.21 1k36A16 GLN 27 HB2 -0.06 0.08 -0.11 -0.04 2.15 2.01 1k36A16 GLN 27 HB3 -0.08 0.15 0.00 -0.04 2.02 2.05 1k36A16 GLN 27 HG2 -0.05 -0.04 -0.22 -0.04 2.40 2.05 1k36A16 GLN 27 HG3 -0.07 -0.06 -0.04 -0.04 2.39 2.18 1k36A16 GLN 27 HE21 -0.05 -0.02 0.09 -0.04 6.97 6.95 1k36A16 GLN 27 HE22 -0.05 -0.03 0.02 -0.04 7.69 7.59 1k36A16 ASN 28 H -0.03 0.14 0.14 -0.55 8.53 8.24 1k36A16 ASN 28 HA 0.07 0.13 0.59 -0.75 4.76 4.79 1k36A16 ASN 28 HB2 0.01 0.04 0.10 -0.04 2.88 2.99 1k36A16 ASN 28 HB3 0.02 -0.01 0.17 -0.04 2.79 2.93 1k36A16 ASN 28 HD21 -0.04 -0.01 0.15 -0.04 7.03 7.09 1k36A16 ASN 28 HD22 -0.11 0.03 0.09 -0.04 7.74 7.70 1k36A16 TYR 29 H 0.14 0.29 0.36 -0.55 8.29 8.52 1k36A16 TYR 29 HA -0.02 0.13 0.72 -0.75 4.56 4.64 1k36A16 TYR 29 HB2 -0.06 0.05 0.00 -0.04 3.06 3.00 1k36A16 TYR 29 HB3 -0.02 -0.08 -0.05 -0.04 2.98 2.79 1k36A16 TYR 29 HD2 -0.00 -0.00 -0.40 -0.04 7.15 6.70 1k36A16 TYR 29 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 1k36A16 CYS 30 H -0.54 0.20 0.07 -0.55 8.50 7.69 1k36A16 CYS 30 HA 0.15 0.33 0.93 -0.75 4.58 5.24 1k36A16 CYS 30 HB2 0.15 0.01 -0.02 -0.04 2.97 3.07 1k36A16 CYS 30 HB3 0.05 -0.03 -0.23 -0.04 2.97 2.73 1k36A16 ARG 31 H 0.21 0.44 0.13 -0.55 8.46 8.69 1k36A16 ARG 31 HA 0.13 0.04 0.58 -0.75 4.34 4.34 1k36A16 ARG 31 HB2 0.31 0.01 0.06 -0.04 1.90 2.24 1k36A16 ARG 31 HB3 0.15 -0.02 0.22 -0.04 1.80 2.11 1k36A16 ARG 31 HG2 0.10 -0.02 0.00 -0.04 1.67 1.71 1k36A16 ARG 31 HG3 0.08 0.04 -0.19 -0.04 1.67 1.56 1k36A16 ARG 31 HD2 0.09 0.03 0.00 -0.04 3.22 3.30 1k36A16 ARG 31 HD3 0.11 -0.09 0.11 -0.04 3.22 3.30 1k36A16 CYS 32 H 0.01 0.12 0.16 -0.55 8.50 8.24 1k36A16 CYS 32 HA -0.04 0.15 0.41 -0.75 4.58 4.34 1k36A16 CYS 32 HB2 -0.01 0.02 0.05 -0.04 2.97 2.99 1k36A16 CYS 32 HB3 -0.10 -0.08 0.15 -0.04 2.97 2.90 1k36A16 GLU 33 H 0.01 0.24 0.27 -0.55 8.60 8.58 1k36A16 GLU 33 HA 0.09 0.08 0.54 -0.75 4.29 4.25 1k36A16 GLU 33 HB2 0.14 0.07 0.05 -0.04 2.09 2.30 1k36A16 GLU 33 HB3 0.31 -0.10 0.21 -0.04 1.99 2.37 1k36A16 GLU 33 HG2 0.22 -0.09 -0.32 -0.04 2.34 2.11 1k36A16 GLU 33 HG3 0.12 0.06 -0.17 -0.04 2.34 2.31 1k36A16 VAL 34 H 0.09 0.19 0.17 -0.55 8.24 8.13 1k36A16 VAL 34 HA 0.09 -0.03 0.36 -0.75 4.13 3.80 1k36A16 VAL 34 HB 0.06 0.01 0.21 -0.04 2.12 2.36 1k36A16 VAL 34 HG13 0.05 0.01 -0.04 -0.04 0.97 0.96 1k36A16 VAL 34 HG23 0.06 0.02 0.10 -0.04 0.95 1.08 1k36A16 GLY 35 H 0.12 0.05 0.36 -0.55 8.43 8.42 1k36A16 GLY 35 HA2 0.08 0.00 0.34 -0.51 4.01 3.92 1k36A16 GLY 35 HA3 0.12 0.16 0.72 -0.51 4.01 4.50 1k36A16 TYR 36 H 0.25 0.25 0.31 -0.55 8.29 8.54 1k36A16 TYR 36 HA 0.02 0.02 0.65 -0.75 4.56 4.49 1k36A16 TYR 36 HB2 -0.00 0.17 0.27 -0.04 3.06 3.46 1k36A16 TYR 36 HB3 -0.10 -0.11 0.19 -0.04 2.98 2.92 1k36A16 TYR 36 HD2 -0.13 0.10 0.04 -0.04 7.15 7.12 1k36A16 TYR 36 HE2 -0.20 0.04 -0.45 -0.04 6.85 6.20 1k36A16 THR 37 H -0.23 0.34 0.31 -0.55 8.28 8.15 1k36A16 THR 37 HA -0.04 0.24 0.84 -0.75 4.39 4.68 1k36A16 THR 37 HB -0.05 0.02 0.11 -0.04 4.32 4.36 1k36A16 THR 37 HG23 -0.37 -0.08 0.12 -0.04 1.22 0.86 1k36A16 GLY 38 H 0.01 0.15 -0.24 -0.55 8.43 7.80 1k36A16 GLY 38 HA2 0.14 0.20 0.57 -0.51 4.01 4.41 1k36A16 GLY 38 HA3 0.39 0.02 0.26 -0.51 4.01 4.18 1k36A16 VAL 39 H 0.06 0.25 0.06 -0.55 8.24 8.05 1k36A16 VAL 39 HA 0.00 0.11 0.56 -0.75 4.13 4.05 1k36A16 VAL 39 HB 0.02 0.01 0.10 -0.04 2.12 2.22 1k36A16 VAL 39 HG13 0.05 0.02 0.01 -0.04 0.97 1.00 1k36A16 VAL 39 HG23 0.00 0.02 0.12 -0.04 0.95 1.05 1k36A16 ARG 40 H -0.06 0.15 -0.76 -0.55 8.46 7.24 1k36A16 ARG 40 HA -0.39 0.18 0.43 -0.75 4.34 3.81 1k36A16 ARG 40 HB2 -0.22 0.13 -0.31 -0.04 1.90 1.46 1k36A16 ARG 40 HB3 -0.12 -0.12 -0.22 -0.04 1.80 1.30 1k36A16 ARG 40 HG2 -0.72 0.18 0.20 -0.04 1.67 1.29 1k36A16 ARG 40 HG3 -1.21 -0.01 0.02 -0.04 1.67 0.42 1k36A16 ARG 40 HD2 -0.20 0.11 0.03 -0.04 3.22 3.12 1k36A16 ARG 40 HD3 -0.13 -0.03 -0.03 -0.04 3.22 2.99 1k36A16 CYS 41 H -0.18 0.15 0.07 -0.55 8.50 7.98 1k36A16 CYS 41 HA -1.04 -0.04 0.42 -0.75 4.58 3.17 1k36A16 CYS 41 HB2 -0.33 -0.12 0.13 -0.04 2.97 2.60 1k36A16 CYS 41 HB3 -0.32 -0.02 0.12 -0.04 2.97 2.71 1k36A16 GLU 42 H -0.20 -0.11 0.03 -0.55 8.60 7.78 1k36A16 GLU 42 HA 0.22 0.15 0.70 -0.75 4.29 4.61 1k36A16 GLU 42 HB2 0.00 0.30 -0.29 -0.04 2.09 2.07 1k36A16 GLU 42 HB3 0.23 -0.11 -0.09 -0.04 1.99 1.98 1k36A16 GLU 42 HG2 0.15 -0.02 0.07 -0.04 2.34 2.49 1k36A16 GLU 42 HG3 0.05 0.06 -0.00 -0.04 2.34 2.41 1k36A16 HIS 43 H 0.37 -0.05 0.10 -0.55 8.41 8.28 1k36A16 HIS 43 HA 0.17 0.26 0.97 -0.75 4.63 5.28 1k36A16 HIS 43 HB2 0.08 0.10 -0.04 -0.04 3.26 3.37 1k36A16 HIS 43 HB3 0.09 0.08 -0.10 -0.04 3.20 3.23 1k36A16 HIS 43 HD2 0.09 -0.07 -0.01 -0.04 6.97 6.93 1k36A16 HIS 43 HE1 0.02 0.34 -0.02 -0.04 7.75 8.05 1k36A16 PHE 44 H 0.10 0.26 0.08 -0.55 8.34 8.23 1k36A16 PHE 44 HA -0.87 -0.03 0.60 -0.75 4.62 3.57 1k36A16 PHE 44 HB2 -0.56 0.02 0.06 -0.04 3.15 2.63 1k36A16 PHE 44 HB3 -0.24 0.06 0.16 -0.04 3.06 3.00 1k36A16 PHE 44 HD2 -0.58 -0.01 -0.06 -0.04 7.28 6.59 1k36A16 PHE 44 HE2 -0.21 0.16 -0.05 -0.04 7.38 7.23 1k36A16 PHE 44 HZ -0.18 0.08 -0.00 -0.04 7.32 7.18 1k36A16 PHE 45 H -0.40 0.13 0.27 -0.55 8.34 7.79 1k36A16 PHE 45 HA -0.21 0.14 0.53 -0.75 4.62 4.32 1k36A16 PHE 45 HB2 -0.13 0.03 0.09 -0.04 3.15 3.10 1k36A16 PHE 45 HB3 -0.30 -0.04 0.15 -0.04 3.06 2.83 1k36A16 PHE 45 HD2 -0.17 0.03 -0.01 -0.04 7.28 7.09 1k36A16 PHE 45 HE2 -0.10 0.00 -0.03 -0.04 7.38 7.21 1k36A16 PHE 45 HZ -0.08 -0.00 -0.04 -0.04 7.32 7.15 1k36A16 LEU 46 H -1.59 0.05 -0.10 -0.55 8.37 6.18 1k36A16 LEU 46 HA -1.09 0.18 0.44 -0.75 4.35 3.12 1k36A16 LEU 46 HB2 -1.35 -0.00 0.09 -0.04 1.64 0.33 1k36A16 LEU 46 HB3 -0.47 0.02 0.06 -0.04 1.64 1.22 1k36A16 LEU 46 HG -1.33 -0.09 -0.13 -0.04 1.64 0.05 1k36A16 LEU 46 HD13 -0.16 0.03 0.11 -0.04 0.93 0.86 1k36A16 LEU 46 HD23 -0.34 0.00 -0.00 -0.04 0.89 0.51