============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 6 1.040 8.689 3.850 4.211 -99.200 -91.000 TRP6 6 1.020 10.820 3.938 3.117 -99.200 -91.000 PHE 21 1.000 22.532 -9.957 -1.239 -99.200 -91.000 PHE 36 1.000 17.765 -5.905 -0.030 -99.200 -91.000 TYR 44 0.840 23.785 1.299 2.533 -99.200 -91.000 PHE 46 1.000 25.577 4.750 13.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6lA13 MET 1 HA -0.00 -0.03 0.13 -0.75 4.52 3.86 2k6lA13 MET 1 HB2 -0.01 -0.09 0.14 -0.04 2.15 2.15 2k6lA13 MET 1 HB3 -0.01 0.00 0.05 -0.04 2.03 2.04 2k6lA13 MET 1 HG2 -0.01 -0.01 -0.18 -0.04 2.63 2.39 2k6lA13 MET 1 HG3 -0.02 0.00 -0.11 -0.04 2.56 2.39 2k6lA13 MET 1 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 2k6lA13 ASN 2 H -0.01 0.18 0.11 -0.55 8.53 8.27 2k6lA13 ASN 2 HA -0.00 0.13 0.67 -0.75 4.76 4.80 2k6lA13 ASN 2 HB2 0.00 0.11 -0.17 -0.04 2.88 2.78 2k6lA13 ASN 2 HB3 0.00 -0.06 -0.09 -0.04 2.79 2.61 2k6lA13 ASN 2 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 2k6lA13 ASN 2 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 2k6lA13 THR 3 H -0.01 0.13 0.13 -0.55 8.28 7.98 2k6lA13 THR 3 HA -0.03 0.08 0.63 -0.75 4.39 4.32 2k6lA13 THR 3 HB -0.02 0.03 0.03 -0.04 4.32 4.32 2k6lA13 THR 3 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 2k6lA13 VAL 4 H -0.04 0.12 0.17 -0.55 8.24 7.95 2k6lA13 VAL 4 HA 0.06 0.16 0.74 -0.75 4.13 4.33 2k6lA13 VAL 4 HB 0.05 -0.04 0.01 -0.04 2.12 2.10 2k6lA13 VAL 4 HG13 0.20 0.01 -0.06 -0.04 0.97 1.08 2k6lA13 VAL 4 HG23 0.03 0.03 -0.09 -0.04 0.95 0.88 2k6lA13 ARG 5 H 0.11 0.17 0.10 -0.55 8.46 8.29 2k6lA13 ARG 5 HA 0.11 0.09 0.65 -0.75 4.34 4.43 2k6lA13 ARG 5 HB2 0.06 0.02 0.06 -0.04 1.90 2.01 2k6lA13 ARG 5 HB3 0.08 -0.01 0.18 -0.04 1.80 2.01 2k6lA13 ARG 5 HG2 0.06 -0.02 -0.13 -0.04 1.67 1.54 2k6lA13 ARG 5 HG3 0.09 0.04 -0.05 -0.04 1.67 1.71 2k6lA13 ARG 5 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 2k6lA13 ARG 5 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 2k6lA13 TRP 6 H 0.28 0.18 0.16 -0.55 7.97 8.04 2k6lA13 TRP 6 HA 0.00 0.14 0.70 -0.75 4.62 4.70 2k6lA13 TRP 6 HB2 0.01 0.01 0.11 -0.04 3.23 3.32 2k6lA13 TRP 6 HB3 0.01 -0.02 -0.10 -0.04 3.23 3.07 2k6lA13 TRP 6 HD1 0.00 -0.00 -0.46 -0.04 7.22 6.72 2k6lA13 TRP 6 HE1 -0.00 0.02 -0.07 -0.04 10.20 10.11 2k6lA13 TRP 6 HE3 0.01 -0.04 -0.09 -0.04 7.59 7.43 2k6lA13 TRP 6 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 2k6lA13 TRP 6 HZ3 0.00 -0.02 -0.06 -0.04 7.13 7.02 2k6lA13 TRP 6 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 2k6lA13 ASN 7 H -0.14 0.21 0.10 -0.55 8.53 8.15 2k6lA13 ASN 7 HA 0.04 0.15 0.89 -0.75 4.76 5.09 2k6lA13 ASN 7 HB2 -0.03 -0.00 0.01 -0.04 2.88 2.81 2k6lA13 ASN 7 HB3 0.01 0.04 -0.05 -0.04 2.79 2.74 2k6lA13 ASN 7 HD21 0.02 0.00 -0.21 -0.04 7.03 6.80 2k6lA13 ASN 7 HD22 -0.01 0.06 0.01 -0.04 7.74 7.76 2k6lA13 ILE 8 H 0.03 0.23 0.10 -0.55 8.25 8.07 2k6lA13 ILE 8 HA -0.07 0.18 0.84 -0.75 4.18 4.37 2k6lA13 ILE 8 HB -0.04 0.05 0.01 -0.04 1.89 1.86 2k6lA13 ILE 8 HG12 0.10 -0.03 -0.03 -0.04 1.49 1.48 2k6lA13 ILE 8 HG13 0.05 -0.00 -0.36 -0.04 1.21 0.86 2k6lA13 ILE 8 HG23 -0.13 0.01 -0.41 -0.04 0.93 0.36 2k6lA13 ILE 8 HD13 0.15 0.00 -0.12 -0.04 0.88 0.87 2k6lA13 ALA 9 H -0.02 0.19 0.15 -0.55 8.40 8.16 2k6lA13 ALA 9 HA 0.01 0.15 0.87 -0.75 4.34 4.62 2k6lA13 ALA 9 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2k6lA13 VAL 10 H 0.01 0.24 0.18 -0.55 8.24 8.12 2k6lA13 VAL 10 HA 0.01 0.17 0.81 -0.75 4.13 4.37 2k6lA13 VAL 10 HB 0.03 -0.04 0.06 -0.04 2.12 2.14 2k6lA13 VAL 10 HG13 0.04 0.06 -0.41 -0.04 0.97 0.61 2k6lA13 VAL 10 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 2k6lA13 SER 11 H 0.01 0.13 0.18 -0.55 8.46 8.24 2k6lA13 SER 11 HA 0.01 0.21 0.56 -0.75 4.49 4.52 2k6lA13 SER 11 HB2 0.01 0.12 0.14 -0.04 3.95 4.18 2k6lA13 SER 11 HB3 0.01 -0.01 0.22 -0.04 3.93 4.11 2k6lA13 PRO 12 HA 0.00 0.07 0.37 -0.51 4.44 4.37 2k6lA13 PRO 12 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 2k6lA13 PRO 12 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 2k6lA13 PRO 12 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2k6lA13 PRO 12 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2k6lA13 PRO 12 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 2k6lA13 PRO 12 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 2k6lA13 ASP 13 H 0.01 -0.00 -0.99 -0.55 8.40 6.87 2k6lA13 ASP 13 HA 0.00 0.11 0.45 -0.75 4.63 4.45 2k6lA13 ASP 13 HB2 0.01 -0.04 0.05 -0.04 2.71 2.69 2k6lA13 ASP 13 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 2k6lA13 VAL 14 H 0.01 0.39 -0.04 -0.55 8.24 8.05 2k6lA13 VAL 14 HA 0.00 0.11 0.44 -0.75 4.13 3.93 2k6lA13 VAL 14 HB 0.02 0.02 -0.04 -0.04 2.12 2.08 2k6lA13 VAL 14 HG13 0.03 0.01 0.03 -0.04 0.97 1.00 2k6lA13 VAL 14 HG23 0.02 -0.09 0.09 -0.04 0.95 0.93 2k6lA13 ASP 15 H -0.00 0.17 -0.26 -0.55 8.40 7.77 2k6lA13 ASP 15 HA -0.05 0.05 0.40 -0.75 4.63 4.28 2k6lA13 ASP 15 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 2k6lA13 ASP 15 HB3 -0.01 0.08 0.04 -0.04 2.70 2.77 2k6lA13 GLN 16 H -0.01 0.42 -0.14 -0.55 8.47 8.19 2k6lA13 GLN 16 HA -0.01 0.03 0.38 -0.75 4.36 4.00 2k6lA13 GLN 16 HB2 -0.00 0.16 0.20 -0.04 2.15 2.46 2k6lA13 GLN 16 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2k6lA13 GLN 16 HG2 0.00 -0.00 -0.05 -0.04 2.40 2.31 2k6lA13 GLN 16 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.38 2k6lA13 GLN 16 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2k6lA13 GLN 16 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 2k6lA13 SER 17 H -0.01 0.41 -0.23 -0.55 8.46 8.08 2k6lA13 SER 17 HA 0.02 0.03 0.40 -0.75 4.49 4.19 2k6lA13 SER 17 HB2 -0.00 0.12 0.18 -0.04 3.95 4.21 2k6lA13 SER 17 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 2k6lA13 VAL 18 H -0.07 0.43 -0.33 -0.55 8.24 7.71 2k6lA13 VAL 18 HA -0.28 0.00 0.40 -0.75 4.13 3.50 2k6lA13 VAL 18 HB -0.14 0.18 0.28 -0.04 2.12 2.39 2k6lA13 VAL 18 HG13 -0.35 -0.03 -0.11 -0.04 0.97 0.44 2k6lA13 VAL 18 HG23 -0.36 -0.04 0.02 -0.04 0.95 0.53 2k6lA13 ARG 19 H -0.05 0.55 -0.13 -0.55 8.46 8.28 2k6lA13 ARG 19 HA -0.02 -0.03 0.38 -0.75 4.34 3.91 2k6lA13 ARG 19 HB2 -0.02 0.19 0.17 -0.04 1.90 2.20 2k6lA13 ARG 19 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 2k6lA13 ARG 19 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.53 2k6lA13 ARG 19 HG3 -0.02 0.06 0.02 -0.04 1.67 1.69 2k6lA13 ARG 19 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 2k6lA13 ARG 19 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 2k6lA13 MET 20 H 0.01 0.35 -0.38 -0.55 8.47 7.90 2k6lA13 MET 20 HA 0.01 0.02 0.44 -0.75 4.52 4.23 2k6lA13 MET 20 HB2 0.04 0.18 0.22 -0.04 2.15 2.55 2k6lA13 MET 20 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 2k6lA13 MET 20 HG2 0.01 0.22 0.08 -0.04 2.63 2.90 2k6lA13 MET 20 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.47 2k6lA13 MET 20 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 2k6lA13 PHE 21 H 0.14 0.56 -0.05 -0.55 8.34 8.45 2k6lA13 PHE 21 HA -0.00 0.02 0.38 -0.75 4.62 4.26 2k6lA13 PHE 21 HB2 -0.03 0.05 0.14 -0.04 3.15 3.26 2k6lA13 PHE 21 HB3 -0.09 0.06 0.18 -0.04 3.06 3.17 2k6lA13 PHE 21 HD2 0.05 0.00 -0.15 -0.04 7.28 7.14 2k6lA13 PHE 21 HE2 0.10 0.01 -0.04 -0.04 7.38 7.41 2k6lA13 PHE 21 HZ 0.09 0.01 -0.03 -0.04 7.32 7.35 2k6lA13 ILE 22 H 0.16 0.46 -0.13 -0.55 8.25 8.19 2k6lA13 ILE 22 HA 0.14 0.06 0.31 -0.75 4.18 3.94 2k6lA13 ILE 22 HB 0.04 -0.02 -0.13 -0.04 1.89 1.74 2k6lA13 ILE 22 HG12 0.00 0.06 0.09 -0.04 1.49 1.60 2k6lA13 ILE 22 HG13 0.04 0.06 -0.04 -0.04 1.21 1.23 2k6lA13 ILE 22 HG23 0.08 -0.00 -0.02 -0.04 0.93 0.94 2k6lA13 ILE 22 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2k6lA13 ALA 23 H 0.01 0.37 -0.44 -0.55 8.40 7.79 2k6lA13 ALA 23 HA -0.01 -0.08 0.32 -0.75 4.34 3.82 2k6lA13 ALA 23 HB3 -0.02 0.06 0.13 -0.04 1.41 1.55 2k6lA13 ALA 24 H -0.10 0.43 -0.33 -0.55 8.40 7.85 2k6lA13 ALA 24 HA -0.08 0.01 0.49 -0.75 4.34 4.01 2k6lA13 ALA 24 HB3 -0.22 0.01 0.10 -0.04 1.41 1.27 2k6lA13 GLN 25 H -0.10 0.30 -0.25 -0.55 8.47 7.87 2k6lA13 GLN 25 HA -0.05 0.06 0.71 -0.75 4.36 4.33 2k6lA13 GLN 25 HB2 0.03 0.03 0.12 -0.04 2.15 2.28 2k6lA13 GLN 25 HB3 0.03 -0.06 0.15 -0.04 2.02 2.11 2k6lA13 GLN 25 HG2 -0.28 -0.06 -0.20 -0.04 2.40 1.83 2k6lA13 GLN 25 HG3 -0.10 -0.06 -0.06 -0.04 2.39 2.13 2k6lA13 GLN 25 HE21 0.09 -0.03 -0.00 -0.04 6.97 6.99 2k6lA13 GLN 25 HE22 0.27 -0.04 -0.02 -0.04 7.69 7.86 2k6lA13 GLY 26 H -0.03 0.19 -0.41 -0.55 8.43 7.64 2k6lA13 GLY 26 HA2 -0.01 -0.08 0.35 -0.51 4.01 3.76 2k6lA13 GLY 26 HA3 -0.00 0.07 0.46 -0.51 4.01 4.02 2k6lA13 GLY 27 H 0.00 0.05 -0.01 -0.55 8.43 7.93 2k6lA13 GLY 27 HA2 0.02 0.25 0.83 -0.51 4.01 4.60 2k6lA13 GLY 27 HA3 0.01 -0.08 0.32 -0.51 4.01 3.75 2k6lA13 GLY 28 H 0.01 0.16 0.09 -0.55 8.43 8.14 2k6lA13 GLY 28 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 2k6lA13 GLY 28 HA3 0.00 0.23 0.81 -0.51 4.01 4.54 2k6lA13 ARG 29 H 0.01 0.10 -0.48 -0.55 8.46 7.53 2k6lA13 ARG 29 HA 0.01 0.16 0.70 -0.75 4.34 4.45 2k6lA13 ARG 29 HB2 0.01 0.05 0.05 -0.04 1.90 1.96 2k6lA13 ARG 29 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 2k6lA13 ARG 29 HG2 0.01 -0.14 -0.09 -0.04 1.67 1.41 2k6lA13 ARG 29 HG3 0.02 0.04 -0.10 -0.04 1.67 1.58 2k6lA13 ARG 29 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 2k6lA13 ARG 29 HD3 0.01 0.06 -0.17 -0.04 3.22 3.09 2k6lA13 LYS 30 H 0.01 0.15 0.11 -0.55 8.42 8.13 2k6lA13 LYS 30 HA 0.01 0.16 0.80 -0.75 4.32 4.54 2k6lA13 LYS 30 HB2 0.00 0.05 0.03 -0.04 1.87 1.91 2k6lA13 LYS 30 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 2k6lA13 LYS 30 HG2 0.00 0.02 -0.07 -0.04 1.46 1.38 2k6lA13 LYS 30 HG3 0.00 -0.04 -0.44 -0.04 1.46 0.94 2k6lA13 LYS 30 HD2 0.00 0.06 -0.02 -0.04 1.69 1.69 2k6lA13 LYS 30 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 2k6lA13 LYS 30 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2k6lA13 LYS 30 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 2k6lA13 GLY 31 H 0.01 0.14 0.13 -0.55 8.43 8.17 2k6lA13 GLY 31 HA2 0.01 -0.06 0.40 -0.51 4.01 3.84 2k6lA13 GLY 31 HA3 0.01 0.12 0.39 -0.51 4.01 4.01 2k6lA13 ASP 32 H 0.01 0.02 -0.10 -0.55 8.40 7.79 2k6lA13 ASP 32 HA 0.03 0.27 0.83 -0.75 4.63 5.00 2k6lA13 ASP 32 HB2 0.04 0.03 -0.03 -0.04 2.71 2.71 2k6lA13 ASP 32 HB3 0.03 0.13 -0.16 -0.04 2.70 2.65 2k6lA13 LEU 33 H 0.02 -0.02 0.06 -0.55 8.37 7.88 2k6lA13 LEU 33 HA 0.01 0.17 0.46 -0.75 4.35 4.24 2k6lA13 LEU 33 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 2k6lA13 LEU 33 HB3 0.01 -0.07 0.16 -0.04 1.64 1.70 2k6lA13 LEU 33 HG 0.03 0.00 -0.15 -0.04 1.64 1.49 2k6lA13 LEU 33 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.85 2k6lA13 LEU 33 HD23 0.06 -0.01 -0.22 -0.04 0.89 0.69 2k6lA13 SER 34 H 0.04 0.08 -0.09 -0.55 8.46 7.95 2k6lA13 SER 34 HA 0.07 0.07 0.33 -0.75 4.49 4.21 2k6lA13 SER 34 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 2k6lA13 SER 34 HB3 0.03 -0.05 0.08 -0.04 3.93 3.95 2k6lA13 ARG 35 H 0.04 0.07 -0.58 -0.55 8.46 7.43 2k6lA13 ARG 35 HA -0.05 0.05 0.41 -0.75 4.34 4.00 2k6lA13 ARG 35 HB2 0.04 0.15 0.04 -0.04 1.90 2.09 2k6lA13 ARG 35 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 2k6lA13 ARG 35 HG2 -0.02 -0.10 -0.06 -0.04 1.67 1.45 2k6lA13 ARG 35 HG3 0.01 0.12 0.05 -0.04 1.67 1.81 2k6lA13 ARG 35 HD2 -0.00 0.08 0.05 -0.04 3.22 3.30 2k6lA13 ARG 35 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2k6lA13 PHE 36 H 0.19 0.32 -0.26 -0.55 8.34 8.04 2k6lA13 PHE 36 HA -0.05 0.05 0.37 -0.75 4.62 4.24 2k6lA13 PHE 36 HB2 -0.03 0.02 0.13 -0.04 3.15 3.22 2k6lA13 PHE 36 HB3 -0.03 0.13 0.32 -0.04 3.06 3.43 2k6lA13 PHE 36 HD2 -0.15 0.03 0.01 -0.04 7.28 7.13 2k6lA13 PHE 36 HE2 -0.30 -0.01 -0.05 -0.04 7.38 6.98 2k6lA13 PHE 36 HZ -0.13 -0.01 -0.05 -0.04 7.32 7.09 2k6lA13 ILE 37 H 0.18 0.38 -0.20 -0.55 8.25 8.06 2k6lA13 ILE 37 HA -0.73 0.06 0.49 -0.75 4.18 3.25 2k6lA13 ILE 37 HB 0.23 -0.01 0.06 -0.04 1.89 2.13 2k6lA13 ILE 37 HG12 -0.09 -0.06 -0.02 -0.04 1.49 1.28 2k6lA13 ILE 37 HG13 0.07 -0.01 -0.00 -0.04 1.21 1.23 2k6lA13 ILE 37 HG23 0.03 0.03 0.06 -0.04 0.93 1.01 2k6lA13 ILE 37 HD13 0.11 0.00 -0.08 -0.04 0.88 0.87 2k6lA13 GLU 38 H -0.13 0.45 -0.13 -0.55 8.60 8.24 2k6lA13 GLU 38 HA -0.24 -0.00 0.40 -0.75 4.29 3.69 2k6lA13 GLU 38 HB2 -0.14 0.23 0.28 -0.04 2.09 2.42 2k6lA13 GLU 38 HB3 -0.15 0.03 0.04 -0.04 1.99 1.88 2k6lA13 GLU 38 HG2 -0.19 -0.01 0.00 -0.04 2.34 2.10 2k6lA13 GLU 38 HG3 -0.22 -0.01 0.03 -0.04 2.34 2.10 2k6lA13 ASP 39 H -0.19 0.63 -0.14 -0.55 8.40 8.15 2k6lA13 ASP 39 HA -0.18 0.01 0.42 -0.75 4.63 4.13 2k6lA13 ASP 39 HB2 -0.12 0.01 0.10 -0.04 2.71 2.66 2k6lA13 ASP 39 HB3 -0.18 0.13 0.09 -0.04 2.70 2.69 2k6lA13 ALA 40 H -0.38 0.26 -0.49 -0.55 8.40 7.24 2k6lA13 ALA 40 HA -0.61 0.04 0.46 -0.75 4.34 3.48 2k6lA13 ALA 40 HB3 -0.40 0.02 0.15 -0.04 1.41 1.14 2k6lA13 VAL 41 H -0.32 0.62 0.02 -0.55 8.24 8.01 2k6lA13 VAL 41 HA -0.15 0.02 0.47 -0.75 4.13 3.72 2k6lA13 VAL 41 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 2k6lA13 VAL 41 HG13 -0.04 0.09 0.04 -0.04 0.97 1.02 2k6lA13 VAL 41 HG23 -0.18 0.05 0.07 -0.04 0.95 0.86 2k6lA13 ARG 42 H -0.25 0.49 -0.19 -0.55 8.46 7.95 2k6lA13 ARG 42 HA -0.05 0.02 0.41 -0.75 4.34 3.96 2k6lA13 ARG 42 HB2 -0.16 0.29 0.21 -0.04 1.90 2.20 2k6lA13 ARG 42 HB3 -0.12 0.02 -0.02 -0.04 1.80 1.64 2k6lA13 ARG 42 HG2 -0.07 -0.03 0.03 -0.04 1.67 1.56 2k6lA13 ARG 42 HG3 -0.08 -0.01 0.00 -0.04 1.67 1.54 2k6lA13 ARG 42 HD2 -0.01 0.01 -0.04 -0.04 3.22 3.14 2k6lA13 ARG 42 HD3 0.05 -0.04 0.08 -0.04 3.22 3.27 2k6lA13 ALA 43 H -0.34 0.43 -0.25 -0.55 8.40 7.69 2k6lA13 ALA 43 HA -0.06 0.03 0.43 -0.75 4.34 3.98 2k6lA13 ALA 43 HB3 -0.25 0.05 0.14 -0.04 1.41 1.32 2k6lA13 TYR 44 H -0.55 0.42 -0.16 -0.55 8.29 7.45 2k6lA13 TYR 44 HA 0.03 0.03 0.47 -0.75 4.56 4.33 2k6lA13 TYR 44 HB2 0.00 0.05 0.14 -0.04 3.06 3.22 2k6lA13 TYR 44 HB3 0.01 -0.04 0.06 -0.04 2.98 2.97 2k6lA13 TYR 44 HD2 -0.01 -0.08 -0.12 -0.04 7.15 6.89 2k6lA13 TYR 44 HE2 -0.05 -0.07 -0.04 -0.04 6.85 6.65 2k6lA13 LEU 45 H 0.08 0.57 -0.10 -0.55 8.37 8.37 2k6lA13 LEU 45 HA 0.07 -0.00 0.38 -0.75 4.35 4.05 2k6lA13 LEU 45 HB2 0.05 0.10 0.16 -0.04 1.64 1.91 2k6lA13 LEU 45 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 2k6lA13 LEU 45 HG 0.06 0.07 0.17 -0.04 1.64 1.90 2k6lA13 LEU 45 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.75 2k6lA13 LEU 45 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2k6lA13 PHE 46 H 0.20 0.43 -0.37 -0.55 8.34 8.05 2k6lA13 PHE 46 HA 0.00 0.02 0.43 -0.75 4.62 4.31 2k6lA13 PHE 46 HB2 -0.02 0.22 0.18 -0.04 3.15 3.49 2k6lA13 PHE 46 HB3 0.00 0.08 0.08 -0.04 3.06 3.19 2k6lA13 PHE 46 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 2k6lA13 PHE 46 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 2k6lA13 PHE 46 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 2k6lA13 GLU 47 H 0.20 0.38 -0.27 -0.55 8.60 8.36 2k6lA13 GLU 47 HA 0.14 0.01 0.43 -0.75 4.29 4.11 2k6lA13 GLU 47 HB2 0.13 0.01 0.16 -0.04 2.09 2.35 2k6lA13 GLU 47 HB3 0.12 0.22 0.22 -0.04 1.99 2.51 2k6lA13 GLU 47 HG2 0.05 -0.01 -0.13 -0.04 2.34 2.21 2k6lA13 GLU 47 HG3 0.06 -0.05 0.02 -0.04 2.34 2.33 2k6lA13 ARG 48 H 0.05 0.39 -0.24 -0.55 8.46 8.12 2k6lA13 ARG 48 HA 0.01 -0.02 0.49 -0.75 4.34 4.07 2k6lA13 ARG 48 HB2 0.03 0.09 0.13 -0.04 1.90 2.11 2k6lA13 ARG 48 HB3 0.00 0.03 -0.02 -0.04 1.80 1.77 2k6lA13 ARG 48 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2k6lA13 ARG 48 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 2k6lA13 ARG 48 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2k6lA13 ARG 48 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2k6lA13 ALA 49 H -0.07 0.24 -0.51 -0.55 8.40 7.52 2k6lA13 ALA 49 HA -0.10 0.02 0.39 -0.75 4.34 3.90 2k6lA13 ALA 49 HB3 -0.33 0.01 0.13 -0.04 1.41 1.18 2k6lA13 VAL 50 H -0.12 0.28 -0.12 -0.55 8.24 7.74 2k6lA13 VAL 50 HA -0.07 0.01 0.39 -0.75 4.13 3.71 2k6lA13 VAL 50 HB -0.02 0.09 0.15 -0.04 2.12 2.30 2k6lA13 VAL 50 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.75 2k6lA13 VAL 50 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.91 2k6lA13 GLU 51 H -0.02 0.15 -0.37 -0.55 8.60 7.81 2k6lA13 GLU 51 HA -0.01 0.18 0.67 -0.75 4.29 4.38 2k6lA13 GLU 51 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 2k6lA13 GLU 51 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.96 2k6lA13 GLU 51 HG2 -0.00 0.09 -0.11 -0.04 2.34 2.28 2k6lA13 GLU 51 HG3 0.00 -0.03 -0.12 -0.04 2.34 2.15