============================================================================= 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 0.013 -2.604 6.257 -99.200 -91.000 HIS 16 0.900 6.157 -8.656 -0.638 -99.200 -91.000 TYR 21 0.840 -2.445 11.059 4.061 -99.200 -91.000 TYR 29 0.840 -5.438 2.627 -0.572 -99.200 -91.000 TYR 36 0.840 2.582 -10.742 -1.979 -99.200 -91.000 HIS 43 0.900 -0.131 -14.146 2.826 -99.200 -91.000 PHE 44 1.000 3.755 -15.154 -5.625 -99.200 -91.000 PHE 45 1.000 -2.568 -18.682 -4.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k36A1 VAL 1 HA -0.03 -0.08 0.16 -0.75 4.13 3.43 1k36A1 VAL 1 HB -0.01 -0.00 0.07 -0.04 2.12 2.13 1k36A1 VAL 1 HG13 -0.01 0.00 0.10 -0.04 0.97 1.03 1k36A1 VAL 1 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 1k36A1 SER 2 H -0.04 0.11 0.00 -0.55 8.46 7.99 1k36A1 SER 2 HA -0.00 0.21 0.88 -0.75 4.49 4.82 1k36A1 SER 2 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 1k36A1 SER 2 HB3 -0.00 0.11 -0.16 -0.04 3.93 3.84 1k36A1 ILE 3 H -0.01 0.27 0.11 -0.55 8.25 8.06 1k36A1 ILE 3 HA 0.03 0.31 0.98 -0.75 4.18 4.75 1k36A1 ILE 3 HB -0.12 -0.09 -0.25 -0.04 1.89 1.39 1k36A1 ILE 3 HG12 -0.04 -0.19 0.16 -0.04 1.49 1.38 1k36A1 ILE 3 HG13 -0.11 0.15 -0.21 -0.04 1.21 1.00 1k36A1 ILE 3 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 1k36A1 ILE 3 HD13 -0.50 -0.00 -0.08 -0.04 0.88 0.25 1k36A1 THR 4 H 0.14 0.25 0.41 -0.55 8.28 8.53 1k36A1 THR 4 HA 0.03 0.15 0.85 -0.75 4.39 4.67 1k36A1 THR 4 HB 0.04 0.07 0.00 -0.04 4.32 4.39 1k36A1 THR 4 HG23 -0.04 0.01 0.06 -0.04 1.22 1.21 1k36A1 LYS 5 H 0.01 0.08 0.14 -0.55 8.42 8.09 1k36A1 LYS 5 HA 0.05 0.28 0.62 -0.75 4.32 4.52 1k36A1 LYS 5 HB2 0.01 -0.06 0.16 -0.04 1.87 1.95 1k36A1 LYS 5 HB3 0.01 0.09 0.07 -0.04 1.79 1.92 1k36A1 LYS 5 HG2 0.02 0.02 0.13 -0.04 1.46 1.58 1k36A1 LYS 5 HG3 0.03 0.12 0.25 -0.04 1.46 1.82 1k36A1 LYS 5 HD2 0.02 0.05 0.05 -0.04 1.69 1.78 1k36A1 LYS 5 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 1k36A1 LYS 5 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1k36A1 LYS 5 HE3 0.02 -0.01 0.07 -0.04 2.99 3.03 1k36A1 CYS 6 H 0.03 0.13 0.13 -0.55 8.50 8.24 1k36A1 CYS 6 HA 0.03 0.20 0.76 -0.75 4.58 4.82 1k36A1 CYS 6 HB2 0.04 -0.03 0.01 -0.04 2.97 2.95 1k36A1 CYS 6 HB3 0.04 -0.01 0.02 -0.04 2.97 2.99 1k36A1 SER 7 H 0.01 0.12 0.04 -0.55 8.46 8.08 1k36A1 SER 7 HA -0.00 0.20 0.79 -0.75 4.49 4.73 1k36A1 SER 7 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.89 1k36A1 SER 7 HB3 -0.00 0.13 0.10 -0.04 3.93 4.11 1k36A1 SER 8 H -0.00 0.11 0.12 -0.55 8.46 8.14 1k36A1 SER 8 HA 0.00 0.13 0.58 -0.75 4.49 4.45 1k36A1 SER 8 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1k36A1 SER 8 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 1k36A1 ASP 9 H 0.01 0.17 0.15 -0.55 8.40 8.17 1k36A1 ASP 9 HA 0.01 0.04 0.31 -0.75 4.63 4.24 1k36A1 ASP 9 HB2 0.00 -0.09 -0.37 -0.04 2.71 2.21 1k36A1 ASP 9 HB3 0.01 0.10 0.07 -0.04 2.70 2.84 1k36A1 MET 10 H 0.02 -0.00 -0.79 -0.55 8.47 7.14 1k36A1 MET 10 HA 0.03 0.21 0.79 -0.75 4.52 4.80 1k36A1 MET 10 HB2 0.02 0.19 -0.31 -0.04 2.15 2.00 1k36A1 MET 10 HB3 0.03 0.01 -0.11 -0.04 2.03 1.92 1k36A1 MET 10 HG2 0.05 -0.04 0.05 -0.04 2.63 2.65 1k36A1 MET 10 HG3 0.03 0.04 0.10 -0.04 2.56 2.70 1k36A1 MET 10 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1k36A1 ASN 11 H 0.02 0.00 -0.15 -0.55 8.53 7.86 1k36A1 ASN 11 HA 0.04 0.14 0.77 -0.75 4.76 4.96 1k36A1 ASN 11 HB2 0.01 -0.09 0.15 -0.04 2.88 2.91 1k36A1 ASN 11 HB3 -0.00 0.07 0.19 -0.04 2.79 3.01 1k36A1 ASN 11 HD21 0.01 0.00 -0.01 -0.04 7.03 7.00 1k36A1 ASN 11 HD22 0.01 -0.03 0.01 -0.04 7.74 7.68 1k36A1 GLY 12 H 0.07 0.28 -0.22 -0.55 8.43 8.02 1k36A1 GLY 12 HA2 0.03 0.22 0.70 -0.51 4.01 4.45 1k36A1 GLY 12 HA3 0.05 0.02 0.21 -0.51 4.01 3.77 1k36A1 TYR 13 H 0.10 0.03 -0.12 -0.55 8.29 7.76 1k36A1 TYR 13 HA -0.00 0.22 0.84 -0.75 4.56 4.86 1k36A1 TYR 13 HB2 -0.00 0.06 -0.11 -0.04 3.06 2.97 1k36A1 TYR 13 HB3 -0.01 -0.10 0.09 -0.04 2.98 2.93 1k36A1 TYR 13 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 1k36A1 TYR 13 HE2 -0.04 -0.01 -0.00 -0.04 6.85 6.76 1k36A1 CYS 14 H 0.09 0.03 0.05 -0.55 8.50 8.12 1k36A1 CYS 14 HA -0.39 0.27 0.57 -0.75 4.58 4.28 1k36A1 CYS 14 HB2 -0.08 0.01 -0.36 -0.04 2.97 2.50 1k36A1 CYS 14 HB3 -0.01 0.01 -0.12 -0.04 2.97 2.80 1k36A1 LEU 15 H -0.19 0.55 0.23 -0.55 8.37 8.41 1k36A1 LEU 15 HA -0.23 0.11 0.58 -0.75 4.35 4.06 1k36A1 LEU 15 HB2 -0.33 0.05 0.16 -0.04 1.64 1.49 1k36A1 LEU 15 HB3 -0.50 -0.04 0.04 -0.04 1.64 1.09 1k36A1 LEU 15 HG -0.09 0.21 0.12 -0.04 1.64 1.83 1k36A1 LEU 15 HD13 0.03 -0.02 0.03 -0.04 0.93 0.92 1k36A1 LEU 15 HD23 -0.10 -0.03 -0.39 -0.04 0.89 0.32 1k36A1 HIS 16 H -0.14 0.21 -0.01 -0.55 8.41 7.92 1k36A1 HIS 16 HA -0.06 0.24 0.83 -0.75 4.63 4.89 1k36A1 HIS 16 HB2 -0.59 -0.18 0.19 -0.04 3.26 2.63 1k36A1 HIS 16 HB3 0.03 0.04 0.05 -0.04 3.20 3.28 1k36A1 HIS 16 HD2 0.08 0.03 -0.10 -0.04 6.97 6.94 1k36A1 HIS 16 HE1 0.04 0.10 -0.00 -0.04 7.75 7.84 1k36A1 GLY 17 H -0.04 0.41 -0.09 -0.55 8.43 8.16 1k36A1 GLY 17 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 1k36A1 GLY 17 HA3 -0.01 0.19 0.34 -0.51 4.01 4.02 1k36A1 GLN 18 H 0.05 0.37 0.19 -0.55 8.47 8.53 1k36A1 GLN 18 HA 0.03 0.13 0.79 -0.75 4.36 4.55 1k36A1 GLN 18 HB2 0.06 -0.04 0.13 -0.04 2.15 2.26 1k36A1 GLN 18 HB3 0.04 0.06 0.02 -0.04 2.02 2.11 1k36A1 GLN 18 HG2 0.03 0.03 -0.03 -0.04 2.40 2.39 1k36A1 GLN 18 HG3 0.03 -0.08 -0.23 -0.04 2.39 2.07 1k36A1 GLN 18 HE21 0.04 0.02 -0.02 -0.04 6.97 6.97 1k36A1 GLN 18 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 1k36A1 CYS 19 H 0.04 0.13 0.17 -0.55 8.50 8.30 1k36A1 CYS 19 HA 0.10 0.04 0.61 -0.75 4.58 4.59 1k36A1 CYS 19 HB2 0.04 0.00 0.15 -0.04 2.97 3.12 1k36A1 CYS 19 HB3 0.06 -0.06 0.04 -0.04 2.97 2.97 1k36A1 ILE 20 H 0.16 0.29 0.24 -0.55 8.25 8.38 1k36A1 ILE 20 HA 0.09 0.27 0.96 -0.75 4.18 4.75 1k36A1 ILE 20 HB 0.09 -0.07 0.08 -0.04 1.89 1.95 1k36A1 ILE 20 HG12 0.22 0.17 0.04 -0.04 1.49 1.87 1k36A1 ILE 20 HG13 0.15 -0.11 -0.11 -0.04 1.21 1.10 1k36A1 ILE 20 HG23 -0.02 0.00 0.01 -0.04 0.93 0.89 1k36A1 ILE 20 HD13 0.07 -0.02 -0.58 -0.04 0.88 0.31 1k36A1 TYR 21 H 0.12 0.10 0.36 -0.55 8.29 8.31 1k36A1 TYR 21 HA 0.06 0.14 0.96 -0.75 4.56 4.96 1k36A1 TYR 21 HB2 0.02 0.10 -0.18 -0.04 3.06 2.97 1k36A1 TYR 21 HB3 0.01 -0.08 0.04 -0.04 2.98 2.90 1k36A1 TYR 21 HD2 0.00 -0.08 -0.19 -0.04 7.15 6.84 1k36A1 TYR 21 HE2 0.00 -0.05 -0.16 -0.04 6.85 6.60 1k36A1 LEU 22 H -0.35 0.43 0.24 -0.55 8.37 8.13 1k36A1 LEU 22 HA -0.15 0.10 0.66 -0.75 4.35 4.22 1k36A1 LEU 22 HB2 -0.20 0.19 0.11 -0.04 1.64 1.70 1k36A1 LEU 22 HB3 -0.11 -0.20 -0.06 -0.04 1.64 1.23 1k36A1 LEU 22 HG 0.12 -0.03 -0.04 -0.04 1.64 1.65 1k36A1 LEU 22 HD13 0.16 0.02 -0.04 -0.04 0.93 1.03 1k36A1 LEU 22 HD23 -0.17 -0.00 -0.01 -0.04 0.89 0.67 1k36A1 VAL 23 H -0.05 0.40 0.33 -0.55 8.24 8.38 1k36A1 VAL 23 HA 0.14 0.15 0.61 -0.75 4.13 4.28 1k36A1 VAL 23 HB 0.13 0.05 -0.00 -0.04 2.12 2.26 1k36A1 VAL 23 HG13 0.01 0.09 0.07 -0.04 0.97 1.10 1k36A1 VAL 23 HG23 0.09 0.00 -0.01 -0.04 0.95 0.99 1k36A1 ASP 24 H -0.04 0.09 0.09 -0.55 8.40 8.00 1k36A1 ASP 24 HA -0.01 0.14 0.51 -0.75 4.63 4.53 1k36A1 ASP 24 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 1k36A1 ASP 24 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 1k36A1 MET 25 H -0.08 -0.05 -0.61 -0.55 8.47 7.17 1k36A1 MET 25 HA -0.04 0.23 0.69 -0.75 4.52 4.64 1k36A1 MET 25 HB2 -0.03 -0.08 -0.17 -0.04 2.15 1.84 1k36A1 MET 25 HB3 -0.05 -0.03 0.10 -0.04 2.03 2.01 1k36A1 MET 25 HG2 -0.02 -0.03 -0.03 -0.04 2.63 2.51 1k36A1 MET 25 HG3 -0.03 0.06 -0.01 -0.04 2.56 2.53 1k36A1 MET 25 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.03 1k36A1 SER 26 H -0.07 0.21 -0.35 -0.55 8.46 7.71 1k36A1 SER 26 HA -0.43 0.24 0.41 -0.75 4.49 3.96 1k36A1 SER 26 HB2 0.07 -0.03 0.10 -0.04 3.95 4.05 1k36A1 SER 26 HB3 0.07 0.04 0.12 -0.04 3.93 4.13 1k36A1 GLN 27 H -0.52 0.16 0.38 -0.55 8.47 7.94 1k36A1 GLN 27 HA -0.07 0.07 0.62 -0.75 4.36 4.22 1k36A1 GLN 27 HB2 -0.08 -0.08 0.13 -0.04 2.15 2.08 1k36A1 GLN 27 HB3 -0.09 0.14 -0.39 -0.04 2.02 1.64 1k36A1 GLN 27 HG2 -0.10 -0.19 -0.08 -0.04 2.40 1.98 1k36A1 GLN 27 HG3 -0.06 0.03 -0.27 -0.04 2.39 2.04 1k36A1 GLN 27 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 1k36A1 GLN 27 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 1k36A1 ASN 28 H -0.06 0.15 0.17 -0.55 8.53 8.24 1k36A1 ASN 28 HA 0.06 0.17 0.69 -0.75 4.76 4.92 1k36A1 ASN 28 HB2 -0.03 -0.00 0.17 -0.04 2.88 2.98 1k36A1 ASN 28 HB3 -0.13 -0.02 0.19 -0.04 2.79 2.79 1k36A1 ASN 28 HD21 0.06 0.11 0.07 -0.04 7.03 7.22 1k36A1 ASN 28 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 1k36A1 TYR 29 H 0.15 0.46 0.12 -0.55 8.29 8.47 1k36A1 TYR 29 HA -0.01 0.17 0.80 -0.75 4.56 4.77 1k36A1 TYR 29 HB2 -0.06 0.00 -0.10 -0.04 3.06 2.85 1k36A1 TYR 29 HB3 -0.01 -0.08 -0.07 -0.04 2.98 2.79 1k36A1 TYR 29 HD2 -0.01 -0.02 -0.31 -0.04 7.15 6.78 1k36A1 TYR 29 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.69 1k36A1 CYS 30 H -0.04 0.25 0.02 -0.55 8.50 8.18 1k36A1 CYS 30 HA 0.16 0.27 0.96 -0.75 4.58 5.21 1k36A1 CYS 30 HB2 0.27 0.01 0.06 -0.04 2.97 3.26 1k36A1 CYS 30 HB3 0.10 0.02 -0.20 -0.04 2.97 2.85 1k36A1 ARG 31 H 0.18 0.47 0.16 -0.55 8.46 8.71 1k36A1 ARG 31 HA 0.07 0.03 0.54 -0.75 4.34 4.22 1k36A1 ARG 31 HB2 0.28 0.01 0.05 -0.04 1.90 2.19 1k36A1 ARG 31 HB3 0.13 -0.03 0.21 -0.04 1.80 2.08 1k36A1 ARG 31 HG2 0.10 -0.03 -0.00 -0.04 1.67 1.70 1k36A1 ARG 31 HG3 0.08 0.06 -0.22 -0.04 1.67 1.54 1k36A1 ARG 31 HD2 0.08 0.02 0.00 -0.04 3.22 3.28 1k36A1 ARG 31 HD3 0.08 -0.12 0.12 -0.04 3.22 3.26 1k36A1 CYS 32 H 0.01 0.10 0.16 -0.55 8.50 8.23 1k36A1 CYS 32 HA -0.04 0.23 0.52 -0.75 4.58 4.53 1k36A1 CYS 32 HB2 -0.00 0.00 0.08 -0.04 2.97 3.01 1k36A1 CYS 32 HB3 -0.10 -0.07 0.19 -0.04 2.97 2.95 1k36A1 GLU 33 H -0.01 0.29 0.27 -0.55 8.60 8.61 1k36A1 GLU 33 HA 0.09 0.07 0.51 -0.75 4.29 4.21 1k36A1 GLU 33 HB2 0.13 0.03 -0.04 -0.04 2.09 2.17 1k36A1 GLU 33 HB3 0.31 -0.08 0.15 -0.04 1.99 2.32 1k36A1 GLU 33 HG2 0.22 -0.05 -0.46 -0.04 2.34 2.00 1k36A1 GLU 33 HG3 0.11 0.04 -0.13 -0.04 2.34 2.32 1k36A1 VAL 34 H 0.08 0.18 0.16 -0.55 8.24 8.11 1k36A1 VAL 34 HA 0.09 -0.02 0.37 -0.75 4.13 3.81 1k36A1 VAL 34 HB 0.07 0.01 0.21 -0.04 2.12 2.36 1k36A1 VAL 34 HG13 0.06 0.01 -0.04 -0.04 0.97 0.96 1k36A1 VAL 34 HG23 0.06 0.02 0.09 -0.04 0.95 1.08 1k36A1 GLY 35 H 0.13 0.06 0.36 -0.55 8.43 8.44 1k36A1 GLY 35 HA2 0.08 0.01 0.34 -0.51 4.01 3.94 1k36A1 GLY 35 HA3 0.13 0.15 0.70 -0.51 4.01 4.48 1k36A1 TYR 36 H 0.26 0.26 0.30 -0.55 8.29 8.57 1k36A1 TYR 36 HA 0.02 0.01 0.66 -0.75 4.56 4.50 1k36A1 TYR 36 HB2 0.00 0.17 0.27 -0.04 3.06 3.47 1k36A1 TYR 36 HB3 -0.10 -0.12 0.21 -0.04 2.98 2.93 1k36A1 TYR 36 HD2 -0.13 0.10 0.04 -0.04 7.15 7.11 1k36A1 TYR 36 HE2 -0.19 0.02 -0.50 -0.04 6.85 6.14 1k36A1 THR 37 H -0.21 0.35 0.31 -0.55 8.28 8.17 1k36A1 THR 37 HA -0.01 0.25 0.89 -0.75 4.39 4.76 1k36A1 THR 37 HB -0.00 0.02 0.08 -0.04 4.32 4.39 1k36A1 THR 37 HG23 -0.30 -0.06 0.09 -0.04 1.22 0.91 1k36A1 GLY 38 H 0.01 0.15 -0.14 -0.55 8.43 7.91 1k36A1 GLY 38 HA2 0.15 0.20 0.58 -0.51 4.01 4.44 1k36A1 GLY 38 HA3 0.42 0.03 0.28 -0.51 4.01 4.23 1k36A1 VAL 39 H 0.08 0.25 0.07 -0.55 8.24 8.08 1k36A1 VAL 39 HA 0.02 0.11 0.58 -0.75 4.13 4.09 1k36A1 VAL 39 HB 0.03 0.01 0.11 -0.04 2.12 2.23 1k36A1 VAL 39 HG13 0.05 0.01 0.02 -0.04 0.97 1.01 1k36A1 VAL 39 HG23 0.01 0.02 0.12 -0.04 0.95 1.05 1k36A1 ARG 40 H -0.01 0.13 -0.76 -0.55 8.46 7.27 1k36A1 ARG 40 HA -0.23 0.19 0.48 -0.75 4.34 4.03 1k36A1 ARG 40 HB2 0.01 0.12 -0.30 -0.04 1.90 1.69 1k36A1 ARG 40 HB3 -0.01 -0.11 -0.20 -0.04 1.80 1.44 1k36A1 ARG 40 HG2 -0.59 0.09 0.14 -0.04 1.67 1.27 1k36A1 ARG 40 HG3 -0.30 0.02 0.01 -0.04 1.67 1.36 1k36A1 ARG 40 HD2 -0.13 0.11 -0.00 -0.04 3.22 3.16 1k36A1 ARG 40 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1k36A1 CYS 41 H -0.14 0.14 0.07 -0.55 8.50 8.02 1k36A1 CYS 41 HA -0.83 -0.04 0.43 -0.75 4.58 3.39 1k36A1 CYS 41 HB2 -0.31 -0.10 0.18 -0.04 2.97 2.70 1k36A1 CYS 41 HB3 -0.28 -0.02 0.17 -0.04 2.97 2.80 1k36A1 GLU 42 H -0.16 -0.12 0.04 -0.55 8.60 7.82 1k36A1 GLU 42 HA 0.25 0.14 0.68 -0.75 4.29 4.60 1k36A1 GLU 42 HB2 0.02 0.29 -0.35 -0.04 2.09 2.00 1k36A1 GLU 42 HB3 0.23 -0.09 -0.09 -0.04 1.99 2.01 1k36A1 GLU 42 HG2 0.12 0.01 0.12 -0.04 2.34 2.55 1k36A1 GLU 42 HG3 0.05 0.05 -0.01 -0.04 2.34 2.38 1k36A1 HIS 43 H 0.36 -0.06 0.11 -0.55 8.41 8.28 1k36A1 HIS 43 HA 0.16 0.26 0.97 -0.75 4.63 5.28 1k36A1 HIS 43 HB2 0.08 0.10 -0.04 -0.04 3.26 3.36 1k36A1 HIS 43 HB3 0.09 0.08 -0.09 -0.04 3.20 3.24 1k36A1 HIS 43 HD2 0.10 -0.07 -0.01 -0.04 6.97 6.95 1k36A1 HIS 43 HE1 0.04 0.36 -0.05 -0.04 7.75 8.05 1k36A1 PHE 44 H 0.09 0.26 0.08 -0.55 8.34 8.21 1k36A1 PHE 44 HA -0.95 -0.02 0.61 -0.75 4.62 3.50 1k36A1 PHE 44 HB2 -0.61 0.02 0.04 -0.04 3.15 2.57 1k36A1 PHE 44 HB3 -0.25 0.06 0.15 -0.04 3.06 2.98 1k36A1 PHE 44 HD2 -0.58 -0.01 -0.08 -0.04 7.28 6.57 1k36A1 PHE 44 HE2 -0.22 0.16 -0.07 -0.04 7.38 7.21 1k36A1 PHE 44 HZ -0.20 0.08 -0.01 -0.04 7.32 7.14 1k36A1 PHE 45 H -0.40 0.13 0.25 -0.55 8.34 7.76 1k36A1 PHE 45 HA -0.21 0.12 0.49 -0.75 4.62 4.26 1k36A1 PHE 45 HB2 -0.13 0.03 0.09 -0.04 3.15 3.09 1k36A1 PHE 45 HB3 -0.29 -0.04 0.13 -0.04 3.06 2.81 1k36A1 PHE 45 HD2 -0.18 0.04 -0.04 -0.04 7.28 7.07 1k36A1 PHE 45 HE2 -0.11 0.00 -0.05 -0.04 7.38 7.19 1k36A1 PHE 45 HZ -0.09 -0.00 -0.05 -0.04 7.32 7.14 1k36A1 LEU 46 H -1.62 0.09 -0.08 -0.55 8.37 6.22 1k36A1 LEU 46 HA -1.17 0.15 0.34 -0.75 4.35 2.91 1k36A1 LEU 46 HB2 -1.39 -0.00 0.08 -0.04 1.64 0.29 1k36A1 LEU 46 HB3 -0.51 0.02 0.06 -0.04 1.64 1.17 1k36A1 LEU 46 HG -2.07 -0.07 -0.09 -0.04 1.64 -0.63 1k36A1 LEU 46 HD13 -0.22 0.04 0.11 -0.04 0.93 0.82 1k36A1 LEU 46 HD23 -0.35 0.00 0.01 -0.04 0.89 0.51