============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 15 0.840 1.484 -1.880 11.413 -99.200 -91.000 TYR 18 0.840 2.687 -2.612 1.366 -99.200 -91.000 PHE 58 1.000 -3.947 -1.606 -7.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6aA4 SER 1 HA 0.01 0.03 0.18 -0.75 4.49 3.96 2k6aA4 SER 1 HB2 0.01 -0.09 0.11 -0.04 3.95 3.94 2k6aA4 SER 1 HB3 0.01 0.01 0.06 -0.04 3.93 3.96 2k6aA4 ALA 2 H 0.01 0.10 0.05 -0.55 8.40 8.01 2k6aA4 ALA 2 HA 0.01 0.32 0.63 -0.75 4.34 4.55 2k6aA4 ALA 2 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 2k6aA4 THR 3 H 0.01 0.66 0.30 -0.55 8.28 8.70 2k6aA4 THR 3 HA 0.00 0.16 0.59 -0.75 4.39 4.38 2k6aA4 THR 3 HB 0.00 -0.14 -0.07 -0.04 4.32 4.07 2k6aA4 THR 3 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 2k6aA4 THR 4 H 0.01 0.04 0.08 -0.55 8.28 7.86 2k6aA4 THR 4 HA 0.00 0.01 0.31 -0.75 4.39 3.96 2k6aA4 THR 4 HB 0.00 0.13 0.14 -0.04 4.32 4.55 2k6aA4 THR 4 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2k6aA4 ILE 5 H -0.00 0.27 0.19 -0.55 8.25 8.16 2k6aA4 ILE 5 HA -0.01 0.12 0.23 -0.75 4.18 3.76 2k6aA4 ILE 5 HB -0.02 -0.03 0.01 -0.04 1.89 1.81 2k6aA4 ILE 5 HG12 -0.02 0.02 0.04 -0.04 1.49 1.49 2k6aA4 ILE 5 HG13 -0.02 -0.02 -0.31 -0.04 1.21 0.82 2k6aA4 ILE 5 HG23 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2k6aA4 ILE 5 HD13 -0.04 0.00 -0.34 -0.04 0.88 0.46 2k6aA4 GLY 6 H -0.01 0.10 0.04 -0.55 8.43 8.00 2k6aA4 GLY 6 HA2 -0.01 0.17 0.75 -0.51 4.01 4.41 2k6aA4 GLY 6 HA3 -0.01 0.11 0.38 -0.51 4.01 3.98 2k6aA4 PRO 7 HA -0.02 0.07 0.47 -0.51 4.44 4.45 2k6aA4 PRO 7 HB2 -0.01 0.06 0.25 -0.04 2.28 2.54 2k6aA4 PRO 7 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2k6aA4 PRO 7 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 2k6aA4 PRO 7 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2k6aA4 PRO 7 HD2 -0.01 0.15 0.08 -0.04 3.68 3.86 2k6aA4 PRO 7 HD3 -0.01 0.09 0.20 -0.04 3.65 3.90 2k6aA4 ASN 8 H -0.03 0.62 0.22 -0.55 8.53 8.80 2k6aA4 ASN 8 HA -0.04 0.00 0.46 -0.75 4.76 4.42 2k6aA4 ASN 8 HB2 -0.03 -0.02 -0.12 -0.04 2.88 2.67 2k6aA4 ASN 8 HB3 -0.02 0.28 0.07 -0.04 2.79 3.09 2k6aA4 ASN 8 HD21 -0.01 0.02 -0.13 -0.04 7.03 6.87 2k6aA4 ASN 8 HD22 0.00 0.32 -0.27 -0.04 7.74 7.75 2k6aA4 THR 9 H -0.04 0.13 0.09 -0.55 8.28 7.92 2k6aA4 THR 9 HA -0.01 0.16 0.41 -0.75 4.39 4.20 2k6aA4 THR 9 HB -0.02 0.01 -0.05 -0.04 4.32 4.22 2k6aA4 THR 9 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 2k6aA4 CYS 10 H -0.02 0.04 -0.32 -0.55 8.50 7.65 2k6aA4 CYS 10 HA -0.01 0.23 0.86 -0.75 4.58 4.91 2k6aA4 CYS 10 HB2 0.01 0.13 0.13 -0.04 2.97 3.19 2k6aA4 CYS 10 HB3 0.01 -0.04 0.08 -0.04 2.97 2.97 2k6aA4 SER 11 H -0.00 0.27 -0.20 -0.55 8.46 7.99 2k6aA4 SER 11 HA 0.01 0.12 0.42 -0.75 4.49 4.28 2k6aA4 SER 11 HB2 0.00 -0.02 0.22 -0.04 3.95 4.11 2k6aA4 SER 11 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 2k6aA4 ILE 12 H 0.04 0.58 -0.20 -0.55 8.25 8.12 2k6aA4 ILE 12 HA 0.03 0.21 0.89 -0.75 4.18 4.56 2k6aA4 ILE 12 HB 0.14 -0.36 0.17 -0.04 1.89 1.80 2k6aA4 ILE 12 HG12 0.02 -0.05 -0.39 -0.04 1.49 1.03 2k6aA4 ILE 12 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.07 2k6aA4 ILE 12 HG23 0.05 0.01 -0.03 -0.04 0.93 0.91 2k6aA4 ILE 12 HD13 -0.01 0.03 -0.15 -0.04 0.88 0.71 2k6aA4 ASP 13 H 0.16 0.06 0.03 -0.55 8.40 8.09 2k6aA4 ASP 13 HA 0.03 0.28 0.81 -0.75 4.63 5.00 2k6aA4 ASP 13 HB2 0.07 0.05 -0.08 -0.04 2.71 2.71 2k6aA4 ASP 13 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 2k6aA4 ASP 14 H -0.05 0.17 0.06 -0.55 8.40 8.02 2k6aA4 ASP 14 HA -0.03 0.17 0.50 -0.75 4.63 4.51 2k6aA4 ASP 14 HB2 -0.05 0.02 0.10 -0.04 2.71 2.74 2k6aA4 ASP 14 HB3 -0.13 0.00 0.18 -0.04 2.70 2.71 2k6aA4 TYR 15 H 0.09 0.64 -0.59 -0.55 8.29 7.88 2k6aA4 TYR 15 HA 0.03 0.19 0.72 -0.75 4.56 4.74 2k6aA4 TYR 15 HB2 0.00 -0.10 -0.01 -0.04 3.06 2.91 2k6aA4 TYR 15 HB3 0.01 -0.04 -0.04 -0.04 2.98 2.87 2k6aA4 TYR 15 HD2 0.02 -0.11 -0.35 -0.04 7.15 6.67 2k6aA4 TYR 15 HE2 0.01 0.13 0.04 -0.04 6.85 7.00 2k6aA4 LYS 16 H 0.09 0.30 -0.02 -0.55 8.42 8.23 2k6aA4 LYS 16 HA -0.09 0.11 0.36 -0.75 4.32 3.94 2k6aA4 LYS 16 HB2 0.05 0.09 0.16 -0.04 1.87 2.13 2k6aA4 LYS 16 HB3 -0.59 -0.01 -0.00 -0.04 1.79 1.14 2k6aA4 LYS 16 HG2 -0.05 0.00 0.02 -0.04 1.46 1.39 2k6aA4 LYS 16 HG3 -0.09 0.02 0.02 -0.04 1.46 1.37 2k6aA4 LYS 16 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 2k6aA4 LYS 16 HD3 0.01 -0.04 -0.15 -0.04 1.68 1.46 2k6aA4 LYS 16 HE2 0.05 -0.00 -0.11 -0.04 2.99 2.89 2k6aA4 LYS 16 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 2k6aA4 PRO 17 HA -0.07 0.29 0.61 -0.51 4.44 4.76 2k6aA4 PRO 17 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 2k6aA4 PRO 17 HB3 -0.06 -0.03 0.11 -0.04 2.02 2.00 2k6aA4 PRO 17 HG2 -0.15 -0.14 0.35 -0.04 2.03 2.04 2k6aA4 PRO 17 HG3 -0.08 -0.05 0.26 -0.04 2.03 2.12 2k6aA4 PRO 17 HD2 -0.22 0.06 0.31 -0.04 3.68 3.79 2k6aA4 PRO 17 HD3 -0.09 0.26 0.28 -0.04 3.65 4.06 2k6aA4 TYR 18 H 0.05 0.93 0.51 -0.55 8.29 9.23 2k6aA4 TYR 18 HA -0.02 0.05 1.06 -0.75 4.56 4.89 2k6aA4 TYR 18 HB2 -0.02 -0.01 0.03 -0.04 3.06 3.03 2k6aA4 TYR 18 HB3 -0.05 0.02 -0.15 -0.04 2.98 2.76 2k6aA4 TYR 18 HD2 -0.02 0.01 -0.17 -0.04 7.15 6.93 2k6aA4 TYR 18 HE2 -0.01 0.06 0.02 -0.04 6.85 6.89 2k6aA4 CYS 19 H 0.10 0.75 0.18 -0.55 8.50 8.97 2k6aA4 CYS 19 HA 0.04 0.17 0.68 -0.75 4.58 4.71 2k6aA4 CYS 19 HB2 0.03 0.08 0.03 -0.04 2.97 3.07 2k6aA4 CYS 19 HB3 0.02 -0.06 0.23 -0.04 2.97 3.13 2k6aA4 CYS 20 H 0.04 0.55 0.35 -0.55 8.50 8.90 2k6aA4 CYS 20 HA 0.01 0.32 0.76 -0.75 4.58 4.91 2k6aA4 CYS 20 HB2 0.03 0.06 0.08 -0.04 2.97 3.10 2k6aA4 CYS 20 HB3 0.02 0.00 -0.10 -0.04 2.97 2.86 2k6aA4 GLN 21 H 0.06 0.52 0.17 -0.55 8.47 8.67 2k6aA4 GLN 21 HA 0.04 0.08 0.85 -0.75 4.36 4.58 2k6aA4 GLN 21 HB2 0.06 -0.01 -0.07 -0.04 2.15 2.10 2k6aA4 GLN 21 HB3 0.08 -0.00 -0.05 -0.04 2.02 2.00 2k6aA4 GLN 21 HG2 0.15 0.19 0.19 -0.04 2.40 2.90 2k6aA4 GLN 21 HG3 0.15 -0.05 0.01 -0.04 2.39 2.46 2k6aA4 GLN 21 HE21 0.10 0.47 0.13 -0.04 6.97 7.63 2k6aA4 GLN 21 HE22 0.19 -0.12 -0.03 -0.04 7.69 7.69 2k6aA4 SER 22 H 0.03 0.17 0.04 -0.55 8.46 8.15 2k6aA4 SER 22 HA 0.03 0.14 0.62 -0.75 4.49 4.52 2k6aA4 SER 22 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2k6aA4 SER 22 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 2k6aA4 MET 23 H 0.04 0.40 0.07 -0.55 8.47 8.43 2k6aA4 MET 23 HA 0.02 0.06 0.41 -0.75 4.52 4.26 2k6aA4 MET 23 HB2 0.05 0.09 0.20 -0.04 2.15 2.44 2k6aA4 MET 23 HB3 0.02 -0.02 -0.06 -0.04 2.03 1.92 2k6aA4 MET 23 HG2 0.03 -0.02 -0.06 -0.04 2.63 2.53 2k6aA4 MET 23 HG3 0.08 0.13 0.06 -0.04 2.56 2.79 2k6aA4 MET 23 HE3 -0.12 0.00 -0.00 -0.04 2.10 1.94 2k6aA4 SER 24 H 0.01 0.20 0.22 -0.55 8.46 8.34 2k6aA4 SER 24 HA 0.01 0.01 0.54 -0.75 4.49 4.30 2k6aA4 SER 24 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2k6aA4 SER 24 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 2k6aA4 GLY 25 H 0.00 0.13 0.08 -0.55 8.43 8.10 2k6aA4 GLY 25 HA2 -0.00 0.08 0.36 -0.51 4.01 3.94 2k6aA4 GLY 25 HA3 -0.00 0.14 0.58 -0.51 4.01 4.22 2k6aA4 SER 26 H 0.01 0.17 0.06 -0.55 8.46 8.15 2k6aA4 SER 26 HA 0.00 0.28 0.90 -0.75 4.49 4.92 2k6aA4 SER 26 HB2 0.01 0.00 -0.00 -0.04 3.95 3.92 2k6aA4 SER 26 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 2k6aA4 ALA 27 H 0.01 0.01 0.09 -0.55 8.40 7.97 2k6aA4 ALA 27 HA 0.01 0.10 0.25 -0.75 4.34 3.95 2k6aA4 ALA 27 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2k6aA4 SER 28 H 0.02 -0.03 -0.18 -0.55 8.46 7.71 2k6aA4 SER 28 HA 0.01 0.19 0.56 -0.75 4.49 4.49 2k6aA4 SER 28 HB2 0.03 -0.10 0.08 -0.04 3.95 3.92 2k6aA4 SER 28 HB3 0.02 0.07 -0.01 -0.04 3.93 3.97 2k6aA4 LEU 29 H 0.04 0.08 -0.00 -0.55 8.37 7.94 2k6aA4 LEU 29 HA 0.03 0.15 0.42 -0.75 4.35 4.21 2k6aA4 LEU 29 HB2 0.01 0.02 -0.27 -0.04 1.64 1.35 2k6aA4 LEU 29 HB3 0.00 -0.32 0.19 -0.04 1.64 1.48 2k6aA4 LEU 29 HG 0.01 0.28 0.19 -0.04 1.64 2.08 2k6aA4 LEU 29 HD13 0.00 0.02 -0.21 -0.04 0.93 0.70 2k6aA4 LEU 29 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 2k6aA4 GLY 30 H 0.01 0.15 0.13 -0.55 8.43 8.17 2k6aA4 GLY 30 HA2 0.01 -0.00 0.62 -0.51 4.01 4.13 2k6aA4 GLY 30 HA3 0.26 0.22 1.02 -0.51 4.01 5.00 2k6aA4 CYS 31 H -0.30 0.54 0.32 -0.55 8.50 8.51 2k6aA4 CYS 31 HA -0.12 0.63 0.83 -0.75 4.58 5.16 2k6aA4 CYS 31 HB2 -0.20 -0.06 -0.06 -0.04 2.97 2.61 2k6aA4 CYS 31 HB3 0.02 -0.02 -0.39 -0.04 2.97 2.53 2k6aA4 VAL 32 H -0.14 0.38 0.21 -0.55 8.24 8.13 2k6aA4 VAL 32 HA -0.17 0.15 0.88 -0.75 4.13 4.24 2k6aA4 VAL 32 HB -0.01 0.09 -0.03 -0.04 2.12 2.12 2k6aA4 VAL 32 HG13 -0.07 -0.01 0.11 -0.04 0.97 0.96 2k6aA4 VAL 32 HG23 -0.12 0.02 0.10 -0.04 0.95 0.91 2k6aA4 VAL 33 H 0.04 0.20 0.12 -0.55 8.24 8.05 2k6aA4 VAL 33 HA 0.31 0.00 0.37 -0.75 4.13 4.06 2k6aA4 VAL 33 HB 0.03 0.06 -0.05 -0.04 2.12 2.12 2k6aA4 VAL 33 HG13 0.15 0.00 0.00 -0.04 0.97 1.08 2k6aA4 VAL 33 HG23 0.04 0.01 0.11 -0.04 0.95 1.07 2k6aA4 GLY 34 H -0.12 0.28 0.41 -0.55 8.43 8.45 2k6aA4 GLY 34 HA2 -0.02 0.10 0.74 -0.51 4.01 4.32 2k6aA4 GLY 34 HA3 -0.06 -0.00 0.26 -0.51 4.01 3.69 2k6aA4 VAL 35 H -0.20 0.44 0.25 -0.55 8.24 8.19 2k6aA4 VAL 35 HA -0.12 -0.01 0.43 -0.75 4.13 3.67 2k6aA4 VAL 35 HB -0.05 0.02 0.09 -0.04 2.12 2.14 2k6aA4 VAL 35 HG13 -0.05 0.00 -0.01 -0.04 0.97 0.88 2k6aA4 VAL 35 HG23 -0.09 0.01 -0.20 -0.04 0.95 0.62 2k6aA4 ILE 36 H -0.03 0.28 0.22 -0.55 8.25 8.16 2k6aA4 ILE 36 HA -0.03 0.47 0.91 -0.75 4.18 4.78 2k6aA4 ILE 36 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 2k6aA4 ILE 36 HG12 -0.02 -0.13 0.04 -0.04 1.49 1.34 2k6aA4 ILE 36 HG13 -0.03 -0.14 -0.62 -0.04 1.21 0.38 2k6aA4 ILE 36 HG23 -0.01 -0.01 -0.28 -0.04 0.93 0.59 2k6aA4 ILE 36 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 2k6aA4 GLY 37 H -0.02 0.38 0.04 -0.55 8.43 8.28 2k6aA4 GLY 37 HA2 -0.01 0.14 0.33 -0.51 4.01 3.96 2k6aA4 GLY 37 HA3 -0.01 0.05 0.50 -0.51 4.01 4.04 2k6aA4 SER 38 H -0.01 0.17 0.06 -0.55 8.46 8.13 2k6aA4 SER 38 HA 0.00 0.21 0.95 -0.75 4.49 4.90 2k6aA4 SER 38 HB2 -0.01 -0.15 0.09 -0.04 3.95 3.84 2k6aA4 SER 38 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.83 2k6aA4 GLN 39 H 0.01 0.25 0.06 -0.55 8.47 8.25 2k6aA4 GLN 39 HA 0.01 -0.00 0.62 -0.75 4.36 4.23 2k6aA4 GLN 39 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 2k6aA4 GLN 39 HB3 0.01 0.03 0.18 -0.04 2.02 2.20 2k6aA4 GLN 39 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 2k6aA4 GLN 39 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 2k6aA4 GLN 39 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 2k6aA4 GLN 39 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2k6aA4 CYS 40 H 0.01 0.29 0.26 -0.55 8.50 8.51 2k6aA4 CYS 40 HA 0.02 0.04 0.40 -0.75 4.58 4.29 2k6aA4 CYS 40 HB2 0.01 -0.02 0.15 -0.04 2.97 3.07 2k6aA4 CYS 40 HB3 0.01 0.11 -0.08 -0.04 2.97 2.98 2k6aA4 GLY 41 H 0.03 0.06 0.17 -0.55 8.43 8.15 2k6aA4 GLY 41 HA2 0.02 0.50 0.81 -0.51 4.01 4.83 2k6aA4 GLY 41 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 2k6aA4 ALA 42 H 0.03 -0.13 -0.08 -0.55 8.40 7.67 2k6aA4 ALA 42 HA 0.03 0.25 0.88 -0.75 4.34 4.74 2k6aA4 ALA 42 HB3 0.05 0.01 0.00 -0.04 1.41 1.42 2k6aA4 SER 43 H 0.03 0.58 0.25 -0.55 8.46 8.76 2k6aA4 SER 43 HA 0.01 0.18 0.96 -0.75 4.49 4.89 2k6aA4 SER 43 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 2k6aA4 SER 43 HB3 0.01 0.02 0.02 -0.04 3.93 3.95 2k6aA4 VAL 44 H 0.01 0.21 0.12 -0.55 8.24 8.03 2k6aA4 VAL 44 HA 0.02 0.20 0.79 -0.75 4.13 4.39 2k6aA4 VAL 44 HB -0.00 0.03 0.13 -0.04 2.12 2.23 2k6aA4 VAL 44 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 2k6aA4 VAL 44 HG23 0.00 0.00 -0.01 -0.04 0.95 0.90 2k6aA4 LYS 45 H 0.04 0.67 0.48 -0.55 8.42 9.06 2k6aA4 LYS 45 HA 0.00 0.19 0.93 -0.75 4.32 4.68 2k6aA4 LYS 45 HB2 0.05 -0.06 0.05 -0.04 1.87 1.87 2k6aA4 LYS 45 HB3 0.03 0.18 -0.00 -0.04 1.79 1.95 2k6aA4 LYS 45 HG2 0.02 -0.05 -0.48 -0.04 1.46 0.91 2k6aA4 LYS 45 HG3 0.02 -0.01 -0.11 -0.04 1.46 1.31 2k6aA4 LYS 45 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2k6aA4 LYS 45 HD3 -0.01 0.05 0.09 -0.04 1.68 1.76 2k6aA4 LYS 45 HE2 -0.01 0.19 0.01 -0.04 2.99 3.13 2k6aA4 LYS 45 HE3 0.00 -0.04 -0.19 -0.04 2.99 2.71 2k6aA4 CYS 46 H -0.02 0.19 0.07 -0.55 8.50 8.19 2k6aA4 CYS 46 HA 0.07 0.32 0.67 -0.75 4.58 4.89 2k6aA4 CYS 46 HB2 -0.18 -0.06 0.05 -0.04 2.97 2.73 2k6aA4 CYS 46 HB3 0.06 0.25 -0.07 -0.04 2.97 3.17 2k6aA4 CYS 47 H 0.29 0.80 0.24 -0.55 8.50 9.28 2k6aA4 CYS 47 HA 0.24 0.12 1.07 -0.75 4.58 5.25 2k6aA4 CYS 47 HB2 0.23 -0.00 0.05 -0.04 2.97 3.20 2k6aA4 CYS 47 HB3 0.07 -0.05 -0.05 -0.04 2.97 2.90 2k6aA4 LYS 48 H 0.27 0.74 -0.06 -0.55 8.42 8.82 2k6aA4 LYS 48 HA -0.05 0.20 0.74 -0.75 4.32 4.46 2k6aA4 LYS 48 HB2 -0.19 0.09 0.19 -0.04 1.87 1.92 2k6aA4 LYS 48 HB3 -0.00 -0.08 0.26 -0.04 1.79 1.93 2k6aA4 LYS 48 HG2 -0.15 -0.02 0.12 -0.04 1.46 1.36 2k6aA4 LYS 48 HG3 -0.13 -0.05 0.13 -0.04 1.46 1.38 2k6aA4 LYS 48 HD2 -0.51 0.35 0.12 -0.04 1.69 1.61 2k6aA4 LYS 48 HD3 -0.85 -0.05 0.00 -0.04 1.68 0.74 2k6aA4 LYS 48 HE2 -0.26 -0.09 0.04 -0.04 2.99 2.64 2k6aA4 LYS 48 HE3 -0.20 -0.03 0.03 -0.04 2.99 2.75 2k6aA4 ASP 49 H 0.15 0.50 -0.88 -0.55 8.40 7.62 2k6aA4 ASP 49 HA -0.02 0.17 0.85 -0.75 4.63 4.88 2k6aA4 ASP 49 HB2 -0.09 -0.09 -0.11 -0.04 2.71 2.38 2k6aA4 ASP 49 HB3 -0.27 0.03 0.09 -0.04 2.70 2.51 2k6aA4 ASP 50 H -0.00 0.24 -0.04 -0.55 8.40 8.04 2k6aA4 ASP 50 HA 0.06 0.12 0.44 -0.75 4.63 4.49 2k6aA4 ASP 50 HB2 -0.01 -0.00 0.13 -0.04 2.71 2.79 2k6aA4 ASP 50 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 2k6aA4 VAL 51 H 0.08 0.42 0.22 -0.55 8.24 8.40 2k6aA4 VAL 51 HA -0.01 -0.05 0.41 -0.75 4.13 3.73 2k6aA4 VAL 51 HB 0.02 0.17 0.05 -0.04 2.12 2.31 2k6aA4 VAL 51 HG13 -0.08 0.00 -0.01 -0.04 0.97 0.84 2k6aA4 VAL 51 HG23 0.15 -0.00 0.11 -0.04 0.95 1.16 2k6aA4 THR 52 H -0.00 0.11 0.20 -0.55 8.28 8.04 2k6aA4 THR 52 HA 0.01 0.20 0.67 -0.75 4.39 4.52 2k6aA4 THR 52 HB -0.00 -0.03 0.14 -0.04 4.32 4.39 2k6aA4 THR 52 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 2k6aA4 ASN 53 H 0.01 0.15 -0.29 -0.55 8.53 7.85 2k6aA4 ASN 53 HA 0.01 0.16 0.43 -0.75 4.76 4.61 2k6aA4 ASN 53 HB2 0.00 0.09 -0.26 -0.04 2.88 2.67 2k6aA4 ASN 53 HB3 0.00 -0.06 -0.07 -0.04 2.79 2.63 2k6aA4 ASN 53 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 2k6aA4 ASN 53 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 2k6aA4 THR 54 H 0.01 0.16 0.14 -0.55 8.28 8.04 2k6aA4 THR 54 HA 0.02 0.12 0.55 -0.75 4.39 4.32 2k6aA4 THR 54 HB 0.01 0.16 -0.03 -0.04 4.32 4.42 2k6aA4 THR 54 HG23 0.01 0.00 0.03 -0.04 1.22 1.23 2k6aA4 GLY 55 H 0.01 -0.08 -0.07 -0.55 8.43 7.74 2k6aA4 GLY 55 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 2k6aA4 GLY 55 HA3 0.00 0.09 0.33 -0.51 4.01 3.92 2k6aA4 ASN 56 H 0.02 0.10 0.09 -0.55 8.53 8.19 2k6aA4 ASN 56 HA 0.03 0.19 0.67 -0.75 4.76 4.88 2k6aA4 ASN 56 HB2 0.04 0.02 0.17 -0.04 2.88 3.07 2k6aA4 ASN 56 HB3 0.06 -0.18 0.29 -0.04 2.79 2.91 2k6aA4 ASN 56 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 2k6aA4 ASN 56 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 2k6aA4 SER 57 H 0.06 0.10 0.17 -0.55 8.46 8.24 2k6aA4 SER 57 HA 0.07 0.19 0.64 -0.75 4.49 4.63 2k6aA4 SER 57 HB2 0.10 0.01 -0.02 -0.04 3.95 4.00 2k6aA4 SER 57 HB3 0.06 0.05 0.11 -0.04 3.93 4.11 2k6aA4 PHE 58 H 0.15 0.02 -0.04 -0.55 8.34 7.93 2k6aA4 PHE 58 HA 0.01 0.21 0.87 -0.75 4.62 4.96 2k6aA4 PHE 58 HB2 0.00 -0.02 -0.15 -0.04 3.15 2.94 2k6aA4 PHE 58 HB3 -0.00 -0.02 -0.11 -0.04 3.06 2.88 2k6aA4 PHE 58 HD2 0.00 0.03 -0.12 -0.04 7.28 7.15 2k6aA4 PHE 58 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 2k6aA4 PHE 58 HZ 0.01 0.08 -0.04 -0.04 7.32 7.32 2k6aA4 LEU 59 H -0.71 0.23 0.06 -0.55 8.37 7.40 2k6aA4 LEU 59 HA -0.07 0.13 0.85 -0.75 4.35 4.51 2k6aA4 LEU 59 HB2 -0.22 0.05 0.12 -0.04 1.64 1.56 2k6aA4 LEU 59 HB3 -0.20 -0.01 -0.04 -0.04 1.64 1.34 2k6aA4 LEU 59 HG -0.09 0.02 -0.06 -0.04 1.64 1.46 2k6aA4 LEU 59 HD13 -0.05 0.00 0.05 -0.04 0.93 0.90 2k6aA4 LEU 59 HD23 -0.04 -0.06 -0.33 -0.04 0.89 0.43 2k6aA4 ILE 60 H -0.06 0.24 0.07 -0.55 8.25 7.95 2k6aA4 ILE 60 HA -0.08 -0.01 1.11 -0.75 4.18 4.45 2k6aA4 ILE 60 HB 0.01 0.03 0.12 -0.04 1.89 2.01 2k6aA4 ILE 60 HG12 0.13 0.03 -0.08 -0.04 1.49 1.53 2k6aA4 ILE 60 HG13 0.18 0.05 -0.34 -0.04 1.21 1.06 2k6aA4 ILE 60 HG23 0.02 0.02 -0.20 -0.04 0.93 0.73 2k6aA4 ILE 60 HD13 0.14 0.01 -0.15 -0.04 0.88 0.84 2k6aA4 ILE 61 H -0.12 0.06 0.12 -0.55 8.25 7.77 2k6aA4 ILE 61 HA -0.10 0.17 0.80 -0.75 4.18 4.29 2k6aA4 ILE 61 HB -0.16 -0.01 0.02 -0.04 1.89 1.69 2k6aA4 ILE 61 HG12 -0.34 0.01 -0.05 -0.04 1.49 1.07 2k6aA4 ILE 61 HG13 -0.26 -0.03 -0.25 -0.04 1.21 0.63 2k6aA4 ILE 61 HG23 -0.09 -0.03 -0.06 -0.04 0.93 0.71 2k6aA4 ILE 61 HD13 -0.72 0.02 -0.10 -0.04 0.88 0.04 2k6aA4 ASN 62 H -0.04 0.11 0.14 -0.55 8.53 8.19 2k6aA4 ASN 62 HA -0.01 0.15 0.46 -0.75 4.76 4.60 2k6aA4 ASN 62 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 2k6aA4 ASN 62 HB3 -0.01 -0.12 -0.01 -0.04 2.79 2.62 2k6aA4 ASN 62 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2k6aA4 ASN 62 HD22 -0.00 0.06 -0.03 -0.04 7.74 7.72 2k6aA4 ALA 63 H 0.00 0.22 0.08 -0.55 8.40 8.16 2k6aA4 ALA 63 HA 0.01 0.14 0.56 -0.75 4.34 4.29 2k6aA4 ALA 63 HB3 0.01 0.03 0.19 -0.04 1.41 1.60 2k6aA4 ALA 64 H 0.02 0.35 -0.23 -0.55 8.40 7.98 2k6aA4 ALA 64 HA 0.02 0.21 0.67 -0.75 4.34 4.49 2k6aA4 ALA 64 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.27 2k6aA4 ASN 65 H 0.02 0.06 0.12 -0.55 8.53 8.18 2k6aA4 ASN 65 HA 0.08 0.20 0.67 -0.75 4.76 4.95 2k6aA4 ASN 65 HB2 0.04 0.08 -0.02 -0.04 2.88 2.94 2k6aA4 ASN 65 HB3 0.02 0.04 0.09 -0.04 2.79 2.89 2k6aA4 ASN 65 HD21 -0.01 0.23 -0.02 -0.04 7.03 7.19 2k6aA4 ASN 65 HD22 -0.03 -0.10 -0.03 -0.04 7.74 7.54 2k6aA4 CYS 66 H 0.04 0.11 0.06 -0.55 8.50 8.17 2k6aA4 CYS 66 HA 0.14 0.02 0.96 -0.75 4.58 4.94 2k6aA4 CYS 66 HB2 0.03 -0.11 0.01 -0.04 2.97 2.85 2k6aA4 CYS 66 HB3 0.02 0.04 -0.03 -0.04 2.97 2.96 2k6aA4 VAL 67 H -0.00 0.58 0.26 -0.55 8.24 8.53 2k6aA4 VAL 67 HA -0.02 0.22 0.71 -0.75 4.13 4.29 2k6aA4 VAL 67 HB -0.13 -0.09 0.12 -0.04 2.12 1.98 2k6aA4 VAL 67 HG13 -0.11 0.04 -0.09 -0.04 0.97 0.77 2k6aA4 VAL 67 HG23 -0.40 0.05 0.03 -0.04 0.95 0.60 2k6aA4 ALA 68 H -0.05 0.21 0.02 -0.55 8.40 8.04 2k6aA4 ALA 68 HA -0.02 0.24 0.72 -0.75 4.34 4.52 2k6aA4 ALA 68 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.36