============================================================================= 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 8.782 3.590 3.966 -99.200 -91.000 TRP6 6 1.020 10.609 4.063 2.487 -99.200 -91.000 PHE 21 1.000 22.269 -9.921 -1.127 -99.200 -91.000 PHE 36 1.000 18.165 -5.462 -0.266 -99.200 -91.000 TYR 44 0.840 25.485 3.617 1.732 -99.200 -91.000 PHE 46 1.000 27.120 2.892 13.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6lA12 MET 1 HA 0.01 -0.04 0.11 -0.75 4.52 3.84 2k6lA12 MET 1 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 2k6lA12 MET 1 HB3 0.01 -0.01 0.16 -0.04 2.03 2.14 2k6lA12 MET 1 HG2 0.01 -0.00 0.03 -0.04 2.63 2.62 2k6lA12 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 2k6lA12 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 2k6lA12 ASN 2 H 0.02 0.26 0.04 -0.55 8.53 8.30 2k6lA12 ASN 2 HA 0.02 0.03 0.63 -0.75 4.76 4.68 2k6lA12 ASN 2 HB2 0.02 0.05 -0.07 -0.04 2.88 2.84 2k6lA12 ASN 2 HB3 0.01 0.06 -0.02 -0.04 2.79 2.80 2k6lA12 ASN 2 HD21 0.01 -0.00 -0.14 -0.04 7.03 6.86 2k6lA12 ASN 2 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.61 2k6lA12 THR 3 H 0.02 0.10 0.09 -0.55 8.28 7.94 2k6lA12 THR 3 HA 0.03 -0.01 0.39 -0.75 4.39 4.04 2k6lA12 THR 3 HB 0.03 0.05 -0.00 -0.04 4.32 4.35 2k6lA12 THR 3 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 2k6lA12 VAL 4 H 0.07 0.07 0.20 -0.55 8.24 8.03 2k6lA12 VAL 4 HA 0.08 0.16 0.75 -0.75 4.13 4.37 2k6lA12 VAL 4 HB 0.20 -0.06 0.10 -0.04 2.12 2.32 2k6lA12 VAL 4 HG13 0.18 -0.00 -0.08 -0.04 0.97 1.02 2k6lA12 VAL 4 HG23 0.08 0.04 -0.02 -0.04 0.95 1.01 2k6lA12 ARG 5 H 0.09 0.17 0.12 -0.55 8.46 8.30 2k6lA12 ARG 5 HA 0.14 0.09 0.73 -0.75 4.34 4.55 2k6lA12 ARG 5 HB2 0.06 0.02 0.06 -0.04 1.90 2.00 2k6lA12 ARG 5 HB3 0.06 -0.00 0.09 -0.04 1.80 1.90 2k6lA12 ARG 5 HG2 0.06 0.03 -0.10 -0.04 1.67 1.62 2k6lA12 ARG 5 HG3 0.08 -0.01 0.04 -0.04 1.67 1.73 2k6lA12 ARG 5 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.18 2k6lA12 ARG 5 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 2k6lA12 TRP 6 H 0.32 0.14 0.14 -0.55 7.97 8.03 2k6lA12 TRP 6 HA -0.01 0.14 0.68 -0.75 4.62 4.68 2k6lA12 TRP 6 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.28 2k6lA12 TRP 6 HB3 -0.01 -0.02 -0.12 -0.04 3.23 3.04 2k6lA12 TRP 6 HD1 -0.01 -0.02 -0.43 -0.04 7.22 6.73 2k6lA12 TRP 6 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.09 2k6lA12 TRP 6 HE3 -0.02 -0.04 -0.11 -0.04 7.59 7.37 2k6lA12 TRP 6 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.37 2k6lA12 TRP 6 HZ3 -0.03 -0.02 -0.06 -0.04 7.13 6.99 2k6lA12 TRP 6 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 2k6lA12 ASN 7 H -0.13 0.22 0.09 -0.55 8.53 8.16 2k6lA12 ASN 7 HA 0.06 0.14 0.87 -0.75 4.76 5.08 2k6lA12 ASN 7 HB2 -0.07 0.01 0.15 -0.04 2.88 2.93 2k6lA12 ASN 7 HB3 -0.01 0.01 0.01 -0.04 2.79 2.75 2k6lA12 ASN 7 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.98 2k6lA12 ASN 7 HD22 0.03 -0.02 -0.17 -0.04 7.74 7.54 2k6lA12 ILE 8 H 0.07 0.22 0.09 -0.55 8.25 8.09 2k6lA12 ILE 8 HA -0.00 0.19 0.87 -0.75 4.18 4.48 2k6lA12 ILE 8 HB 0.09 0.04 -0.11 -0.04 1.89 1.87 2k6lA12 ILE 8 HG12 0.32 -0.03 -0.32 -0.04 1.49 1.42 2k6lA12 ILE 8 HG13 0.14 -0.01 0.03 -0.04 1.21 1.33 2k6lA12 ILE 8 HG23 0.03 0.02 -0.10 -0.04 0.93 0.83 2k6lA12 ILE 8 HD13 0.20 0.00 -0.13 -0.04 0.88 0.92 2k6lA12 ALA 9 H 0.01 0.19 0.14 -0.55 8.40 8.19 2k6lA12 ALA 9 HA 0.03 0.14 0.86 -0.75 4.34 4.61 2k6lA12 ALA 9 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2k6lA12 VAL 10 H 0.03 0.24 0.18 -0.55 8.24 8.14 2k6lA12 VAL 10 HA 0.03 0.18 0.79 -0.75 4.13 4.38 2k6lA12 VAL 10 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 2k6lA12 VAL 10 HG13 0.05 0.10 -0.48 -0.04 0.97 0.61 2k6lA12 VAL 10 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 2k6lA12 SER 11 H 0.02 0.14 0.17 -0.55 8.46 8.25 2k6lA12 SER 11 HA 0.02 0.22 0.60 -0.75 4.49 4.58 2k6lA12 SER 11 HB2 0.02 0.10 0.16 -0.04 3.95 4.18 2k6lA12 SER 11 HB3 0.02 -0.11 0.19 -0.04 3.93 3.99 2k6lA12 PRO 12 HA 0.02 0.06 0.35 -0.51 4.44 4.36 2k6lA12 PRO 12 HB2 0.02 0.05 0.07 -0.04 2.28 2.37 2k6lA12 PRO 12 HB3 0.02 0.08 0.17 -0.04 2.02 2.24 2k6lA12 PRO 12 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2k6lA12 PRO 12 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2k6lA12 PRO 12 HD2 0.01 0.08 0.21 -0.04 3.68 3.95 2k6lA12 PRO 12 HD3 0.02 0.22 0.28 -0.04 3.65 4.13 2k6lA12 ASP 13 H 0.02 -0.03 -1.11 -0.55 8.40 6.74 2k6lA12 ASP 13 HA 0.02 0.11 0.45 -0.75 4.63 4.46 2k6lA12 ASP 13 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 2k6lA12 ASP 13 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 2k6lA12 VAL 14 H 0.03 0.53 0.01 -0.55 8.24 8.26 2k6lA12 VAL 14 HA 0.03 0.11 0.48 -0.75 4.13 4.01 2k6lA12 VAL 14 HB 0.06 0.01 -0.03 -0.04 2.12 2.13 2k6lA12 VAL 14 HG13 0.04 0.01 0.03 -0.04 0.97 1.02 2k6lA12 VAL 14 HG23 0.04 -0.08 0.09 -0.04 0.95 0.96 2k6lA12 ASP 15 H 0.03 0.19 -0.23 -0.55 8.40 7.85 2k6lA12 ASP 15 HA 0.05 0.03 0.39 -0.75 4.63 4.35 2k6lA12 ASP 15 HB2 0.03 -0.00 0.09 -0.04 2.71 2.79 2k6lA12 ASP 15 HB3 0.03 0.09 0.02 -0.04 2.70 2.79 2k6lA12 GLN 16 H 0.02 0.39 -0.16 -0.55 8.47 8.17 2k6lA12 GLN 16 HA 0.02 0.03 0.37 -0.75 4.36 4.03 2k6lA12 GLN 16 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 2k6lA12 GLN 16 HB3 0.01 0.09 0.15 -0.04 2.02 2.23 2k6lA12 GLN 16 HG2 0.01 -0.02 -0.24 -0.04 2.40 2.11 2k6lA12 GLN 16 HG3 0.01 -0.00 0.02 -0.04 2.39 2.38 2k6lA12 GLN 16 HE21 0.01 0.08 0.03 -0.04 6.97 7.05 2k6lA12 GLN 16 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 2k6lA12 SER 17 H 0.01 0.34 -0.34 -0.55 8.46 7.93 2k6lA12 SER 17 HA 0.01 0.04 0.41 -0.75 4.49 4.19 2k6lA12 SER 17 HB2 0.01 0.14 0.22 -0.04 3.95 4.28 2k6lA12 SER 17 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.84 2k6lA12 VAL 18 H 0.01 0.49 -0.22 -0.55 8.24 7.97 2k6lA12 VAL 18 HA -0.21 0.02 0.39 -0.75 4.13 3.57 2k6lA12 VAL 18 HB 0.04 0.19 0.26 -0.04 2.12 2.58 2k6lA12 VAL 18 HG13 0.09 -0.05 -0.09 -0.04 0.97 0.87 2k6lA12 VAL 18 HG23 0.16 -0.00 0.03 -0.04 0.95 1.09 2k6lA12 ARG 19 H 0.01 0.50 -0.19 -0.55 8.46 8.23 2k6lA12 ARG 19 HA 0.02 -0.03 0.42 -0.75 4.34 3.99 2k6lA12 ARG 19 HB2 0.02 0.09 0.16 -0.04 1.90 2.13 2k6lA12 ARG 19 HB3 0.01 0.07 0.01 -0.04 1.80 1.86 2k6lA12 ARG 19 HG2 0.01 0.00 0.07 -0.04 1.67 1.71 2k6lA12 ARG 19 HG3 0.02 -0.08 0.03 -0.04 1.67 1.60 2k6lA12 ARG 19 HD2 0.01 -0.03 0.00 -0.04 3.22 3.17 2k6lA12 ARG 19 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 2k6lA12 MET 20 H 0.01 0.44 -0.21 -0.55 8.47 8.16 2k6lA12 MET 20 HA -0.00 0.02 0.39 -0.75 4.52 4.18 2k6lA12 MET 20 HB2 0.03 0.15 0.24 -0.04 2.15 2.52 2k6lA12 MET 20 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 2k6lA12 MET 20 HG2 0.01 0.03 -0.04 -0.04 2.63 2.59 2k6lA12 MET 20 HG3 0.01 -0.04 0.02 -0.04 2.56 2.50 2k6lA12 MET 20 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2k6lA12 PHE 21 H 0.10 0.54 -0.17 -0.55 8.34 8.26 2k6lA12 PHE 21 HA -0.10 0.02 0.36 -0.75 4.62 4.15 2k6lA12 PHE 21 HB2 -0.23 0.09 0.14 -0.04 3.15 3.11 2k6lA12 PHE 21 HB3 -0.27 0.04 0.13 -0.04 3.06 2.92 2k6lA12 PHE 21 HD2 -0.19 -0.01 -0.05 -0.04 7.28 6.99 2k6lA12 PHE 21 HE2 -0.07 -0.00 -0.03 -0.04 7.38 7.24 2k6lA12 PHE 21 HZ -0.04 0.01 -0.02 -0.04 7.32 7.22 2k6lA12 ILE 22 H 0.05 0.39 -0.17 -0.55 8.25 7.97 2k6lA12 ILE 22 HA -0.07 0.01 0.31 -0.75 4.18 3.68 2k6lA12 ILE 22 HB 0.00 -0.10 -0.05 -0.04 1.89 1.70 2k6lA12 ILE 22 HG12 0.02 0.11 0.24 -0.04 1.49 1.81 2k6lA12 ILE 22 HG13 -0.01 0.13 0.08 -0.04 1.21 1.38 2k6lA12 ILE 22 HG23 0.06 -0.03 0.00 -0.04 0.93 0.92 2k6lA12 ILE 22 HD13 0.02 -0.06 0.03 -0.04 0.88 0.82 2k6lA12 ALA 23 H -0.03 0.51 -0.23 -0.55 8.40 8.10 2k6lA12 ALA 23 HA -0.04 0.16 0.39 -0.75 4.34 4.10 2k6lA12 ALA 23 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2k6lA12 ALA 24 H -0.12 0.41 -0.42 -0.55 8.40 7.72 2k6lA12 ALA 24 HA -0.09 0.03 0.50 -0.75 4.34 4.02 2k6lA12 ALA 24 HB3 -0.19 0.01 0.09 -0.04 1.41 1.28 2k6lA12 GLN 25 H -0.19 0.29 -0.25 -0.55 8.47 7.77 2k6lA12 GLN 25 HA -0.13 0.10 0.72 -0.75 4.36 4.29 2k6lA12 GLN 25 HB2 -0.16 -0.03 0.06 -0.04 2.15 1.98 2k6lA12 GLN 25 HB3 -0.13 -0.08 0.11 -0.04 2.02 1.89 2k6lA12 GLN 25 HG2 -0.50 0.14 -0.03 -0.04 2.40 1.96 2k6lA12 GLN 25 HG3 -0.50 -0.09 -0.04 -0.04 2.39 1.71 2k6lA12 GLN 25 HE21 -0.13 -0.01 -0.01 -0.04 6.97 6.77 2k6lA12 GLN 25 HE22 -0.17 -0.04 -0.01 -0.04 7.69 7.42 2k6lA12 GLY 26 H -0.08 0.36 -0.35 -0.55 8.43 7.81 2k6lA12 GLY 26 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 2k6lA12 GLY 26 HA3 -0.04 0.09 0.93 -0.51 4.01 4.48 2k6lA12 GLY 27 H -0.02 0.13 -0.10 -0.55 8.43 7.90 2k6lA12 GLY 27 HA2 -0.00 -0.14 0.28 -0.51 4.01 3.64 2k6lA12 GLY 27 HA3 -0.01 0.22 0.74 -0.51 4.01 4.45 2k6lA12 GLY 28 H 0.01 0.05 0.08 -0.55 8.43 8.03 2k6lA12 GLY 28 HA2 0.00 0.26 0.83 -0.51 4.01 4.59 2k6lA12 GLY 28 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 2k6lA12 ARG 29 H 0.01 0.09 0.13 -0.55 8.46 8.14 2k6lA12 ARG 29 HA 0.01 0.22 0.83 -0.75 4.34 4.65 2k6lA12 ARG 29 HB2 0.00 0.06 -0.09 -0.04 1.90 1.83 2k6lA12 ARG 29 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 2k6lA12 ARG 29 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 2k6lA12 ARG 29 HG3 0.01 -0.03 0.16 -0.04 1.67 1.76 2k6lA12 ARG 29 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2k6lA12 ARG 29 HD3 0.00 0.04 -0.05 -0.04 3.22 3.18 2k6lA12 LYS 30 H 0.01 0.00 0.01 -0.55 8.42 7.89 2k6lA12 LYS 30 HA 0.01 0.19 0.87 -0.75 4.32 4.63 2k6lA12 LYS 30 HB2 0.01 0.01 0.23 -0.04 1.87 2.07 2k6lA12 LYS 30 HB3 0.00 0.04 0.11 -0.04 1.79 1.91 2k6lA12 LYS 30 HG2 0.01 -0.15 -0.16 -0.04 1.46 1.12 2k6lA12 LYS 30 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 2k6lA12 LYS 30 HD2 0.01 0.15 -0.11 -0.04 1.69 1.69 2k6lA12 LYS 30 HD3 0.00 0.02 -0.09 -0.04 1.68 1.57 2k6lA12 LYS 30 HE2 0.00 -0.00 0.00 -0.04 2.99 2.96 2k6lA12 LYS 30 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2k6lA12 GLY 31 H 0.01 0.23 -0.16 -0.55 8.43 7.96 2k6lA12 GLY 31 HA2 0.02 -0.07 0.35 -0.51 4.01 3.80 2k6lA12 GLY 31 HA3 0.01 0.18 0.56 -0.51 4.01 4.24 2k6lA12 ASP 32 H 0.03 0.08 0.07 -0.55 8.40 8.03 2k6lA12 ASP 32 HA 0.05 0.24 0.69 -0.75 4.63 4.85 2k6lA12 ASP 32 HB2 0.05 -0.16 0.18 -0.04 2.71 2.73 2k6lA12 ASP 32 HB3 0.04 0.11 0.03 -0.04 2.70 2.84 2k6lA12 LEU 33 H 0.06 0.13 0.13 -0.55 8.37 8.15 2k6lA12 LEU 33 HA 0.24 0.16 0.44 -0.75 4.35 4.44 2k6lA12 LEU 33 HB2 0.11 0.07 -0.03 -0.04 1.64 1.75 2k6lA12 LEU 33 HB3 0.11 0.08 0.09 -0.04 1.64 1.88 2k6lA12 LEU 33 HG 0.05 -0.35 0.21 -0.04 1.64 1.50 2k6lA12 LEU 33 HD13 0.05 0.04 -0.01 -0.04 0.93 0.97 2k6lA12 LEU 33 HD23 0.05 0.03 0.08 -0.04 0.89 1.00 2k6lA12 SER 34 H 0.03 0.02 -0.11 -0.55 8.46 7.86 2k6lA12 SER 34 HA -0.09 0.09 0.32 -0.75 4.49 4.06 2k6lA12 SER 34 HB2 -0.03 0.07 0.07 -0.04 3.95 4.02 2k6lA12 SER 34 HB3 -0.01 -0.15 0.05 -0.04 3.93 3.79 2k6lA12 ARG 35 H 0.02 0.08 -0.58 -0.55 8.46 7.42 2k6lA12 ARG 35 HA -0.03 0.06 0.42 -0.75 4.34 4.03 2k6lA12 ARG 35 HB2 0.05 0.15 -0.00 -0.04 1.90 2.06 2k6lA12 ARG 35 HB3 0.04 0.01 -0.03 -0.04 1.80 1.78 2k6lA12 ARG 35 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 2k6lA12 ARG 35 HG3 0.00 -0.08 0.04 -0.04 1.67 1.59 2k6lA12 ARG 35 HD2 0.01 0.29 0.16 -0.04 3.22 3.65 2k6lA12 ARG 35 HD3 0.02 -0.05 0.05 -0.04 3.22 3.20 2k6lA12 PHE 36 H 0.17 0.31 -0.26 -0.55 8.34 8.01 2k6lA12 PHE 36 HA 0.00 0.04 0.36 -0.75 4.62 4.28 2k6lA12 PHE 36 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 2k6lA12 PHE 36 HB3 -0.01 0.09 0.27 -0.04 3.06 3.36 2k6lA12 PHE 36 HD2 -0.06 -0.04 0.04 -0.04 7.28 7.19 2k6lA12 PHE 36 HE2 -0.16 -0.01 -0.04 -0.04 7.38 7.13 2k6lA12 PHE 36 HZ -0.17 0.00 -0.05 -0.04 7.32 7.06 2k6lA12 ILE 37 H -0.32 0.45 -0.21 -0.55 8.25 7.63 2k6lA12 ILE 37 HA -0.80 0.05 0.49 -0.75 4.18 3.17 2k6lA12 ILE 37 HB -0.54 -0.02 0.05 -0.04 1.89 1.35 2k6lA12 ILE 37 HG12 -0.27 -0.01 -0.03 -0.04 1.49 1.14 2k6lA12 ILE 37 HG13 -0.35 0.02 -0.18 -0.04 1.21 0.66 2k6lA12 ILE 37 HG23 -0.27 0.05 0.06 -0.04 0.93 0.72 2k6lA12 ILE 37 HD13 -0.30 -0.03 0.08 -0.04 0.88 0.59 2k6lA12 GLU 38 H -0.20 0.39 -0.20 -0.55 8.60 8.05 2k6lA12 GLU 38 HA -0.18 0.01 0.39 -0.75 4.29 3.75 2k6lA12 GLU 38 HB2 -0.13 0.22 0.25 -0.04 2.09 2.39 2k6lA12 GLU 38 HB3 -0.07 0.04 0.12 -0.04 1.99 2.04 2k6lA12 GLU 38 HG2 -0.10 -0.02 0.04 -0.04 2.34 2.21 2k6lA12 GLU 38 HG3 -0.16 -0.02 0.04 -0.04 2.34 2.16 2k6lA12 ASP 39 H -0.06 0.56 -0.13 -0.55 8.40 8.23 2k6lA12 ASP 39 HA -0.02 0.03 0.45 -0.75 4.63 4.33 2k6lA12 ASP 39 HB2 0.03 0.14 0.12 -0.04 2.71 2.96 2k6lA12 ASP 39 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2k6lA12 ALA 40 H -0.11 0.29 -0.37 -0.55 8.40 7.66 2k6lA12 ALA 40 HA -0.04 0.03 0.44 -0.75 4.34 4.02 2k6lA12 ALA 40 HB3 -0.15 0.08 0.16 -0.04 1.41 1.46 2k6lA12 VAL 41 H -0.09 0.64 -0.03 -0.55 8.24 8.21 2k6lA12 VAL 41 HA 0.11 0.03 0.46 -0.75 4.13 3.98 2k6lA12 VAL 41 HB -0.00 -0.03 0.04 -0.04 2.12 2.08 2k6lA12 VAL 41 HG13 -0.08 -0.02 0.02 -0.04 0.97 0.84 2k6lA12 VAL 41 HG23 -0.10 -0.00 0.08 -0.04 0.95 0.89 2k6lA12 ARG 42 H -0.01 0.42 -0.24 -0.55 8.46 8.06 2k6lA12 ARG 42 HA 0.06 0.02 0.41 -0.75 4.34 4.07 2k6lA12 ARG 42 HB2 0.00 0.11 0.15 -0.04 1.90 2.12 2k6lA12 ARG 42 HB3 0.01 0.07 0.16 -0.04 1.80 2.00 2k6lA12 ARG 42 HG2 0.10 -0.01 -0.17 -0.04 1.67 1.55 2k6lA12 ARG 42 HG3 0.08 -0.03 0.04 -0.04 1.67 1.72 2k6lA12 ARG 42 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2k6lA12 ARG 42 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2k6lA12 ALA 43 H -0.00 0.49 -0.20 -0.55 8.40 8.14 2k6lA12 ALA 43 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2k6lA12 ALA 43 HB3 -0.13 0.06 0.13 -0.04 1.41 1.43 2k6lA12 TYR 44 H 0.08 0.35 -0.30 -0.55 8.29 7.86 2k6lA12 TYR 44 HA 0.04 0.02 0.45 -0.75 4.56 4.32 2k6lA12 TYR 44 HB2 0.01 0.14 0.20 -0.04 3.06 3.36 2k6lA12 TYR 44 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 2k6lA12 TYR 44 HD2 0.01 0.02 0.05 -0.04 7.15 7.19 2k6lA12 TYR 44 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.80 2k6lA12 LEU 45 H 0.16 0.48 -0.14 -0.55 8.37 8.32 2k6lA12 LEU 45 HA 0.08 0.02 0.39 -0.75 4.35 4.08 2k6lA12 LEU 45 HB2 0.09 0.12 0.17 -0.04 1.64 1.98 2k6lA12 LEU 45 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 2k6lA12 LEU 45 HG 0.09 0.28 0.13 -0.04 1.64 2.10 2k6lA12 LEU 45 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 2k6lA12 LEU 45 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2k6lA12 PHE 46 H 0.22 0.42 -0.40 -0.55 8.34 8.03 2k6lA12 PHE 46 HA 0.01 0.03 0.48 -0.75 4.62 4.39 2k6lA12 PHE 46 HB2 0.00 0.13 0.13 -0.04 3.15 3.37 2k6lA12 PHE 46 HB3 -0.00 0.07 0.13 -0.04 3.06 3.22 2k6lA12 PHE 46 HD2 -0.00 0.01 -0.13 -0.04 7.28 7.12 2k6lA12 PHE 46 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 2k6lA12 PHE 46 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 2k6lA12 GLU 47 H 0.21 0.45 -0.03 -0.55 8.60 8.69 2k6lA12 GLU 47 HA 0.17 0.01 0.46 -0.75 4.29 4.18 2k6lA12 GLU 47 HB2 0.13 0.12 0.24 -0.04 2.09 2.54 2k6lA12 GLU 47 HB3 0.11 0.00 0.00 -0.04 1.99 2.07 2k6lA12 GLU 47 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2k6lA12 GLU 47 HG3 0.07 -0.03 0.06 -0.04 2.34 2.40 2k6lA12 ARG 48 H 0.12 0.46 -0.16 -0.55 8.46 8.33 2k6lA12 ARG 48 HA 0.05 0.28 0.46 -0.75 4.34 4.38 2k6lA12 ARG 48 HB2 0.07 0.09 0.10 -0.04 1.90 2.11 2k6lA12 ARG 48 HB3 0.03 -0.06 0.04 -0.04 1.80 1.77 2k6lA12 ARG 48 HG2 0.04 -0.08 0.01 -0.04 1.67 1.60 2k6lA12 ARG 48 HG3 0.06 0.02 -0.00 -0.04 1.67 1.71 2k6lA12 ARG 48 HD2 0.18 -0.09 0.12 -0.04 3.22 3.38 2k6lA12 ARG 48 HD3 0.16 -0.01 0.00 -0.04 3.22 3.34 2k6lA12 ALA 49 H 0.01 0.16 -0.68 -0.55 8.40 7.35 2k6lA12 ALA 49 HA -0.04 -0.00 0.43 -0.75 4.34 3.97 2k6lA12 ALA 49 HB3 -0.17 0.09 0.17 -0.04 1.41 1.46 2k6lA12 VAL 50 H -0.03 0.32 -0.08 -0.55 8.24 7.91 2k6lA12 VAL 50 HA -0.03 -0.01 0.38 -0.75 4.13 3.72 2k6lA12 VAL 50 HB 0.04 0.12 0.13 -0.04 2.12 2.38 2k6lA12 VAL 50 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 2k6lA12 VAL 50 HG23 0.01 -0.02 0.06 -0.04 0.95 0.95 2k6lA12 GLU 51 H 0.02 0.30 -0.50 -0.55 8.60 7.87 2k6lA12 GLU 51 HA 0.01 0.16 0.46 -0.75 4.29 4.16 2k6lA12 GLU 51 HB2 0.02 -0.04 0.03 -0.04 2.09 2.05 2k6lA12 GLU 51 HB3 0.02 0.04 -0.31 -0.04 1.99 1.70 2k6lA12 GLU 51 HG2 0.04 0.06 -0.02 -0.04 2.34 2.37 2k6lA12 GLU 51 HG3 0.03 0.00 0.03 -0.04 2.34 2.36