============================================================================= 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 1.192 -2.454 11.737 -99.200 -91.000 TYR 18 0.840 2.554 -2.776 1.249 -99.200 -91.000 PHE 58 1.000 -3.329 -2.464 -8.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6aA20 SER 1 HA 0.00 -0.12 0.21 -0.75 4.49 3.83 2k6aA20 SER 1 HB2 0.00 -0.00 -0.17 -0.04 3.95 3.74 2k6aA20 SER 1 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 2k6aA20 ALA 2 H 0.00 0.02 0.07 -0.55 8.40 7.95 2k6aA20 ALA 2 HA 0.01 0.46 0.63 -0.75 4.34 4.68 2k6aA20 ALA 2 HB3 0.01 -0.03 0.02 -0.04 1.41 1.36 2k6aA20 THR 3 H 0.01 0.65 0.24 -0.55 8.28 8.63 2k6aA20 THR 3 HA 0.00 0.14 0.93 -0.75 4.39 4.70 2k6aA20 THR 3 HB 0.00 -0.08 -0.07 -0.04 4.32 4.13 2k6aA20 THR 3 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2k6aA20 THR 4 H 0.00 0.20 0.06 -0.55 8.28 7.99 2k6aA20 THR 4 HA 0.00 0.08 0.50 -0.75 4.39 4.21 2k6aA20 THR 4 HB -0.00 0.01 0.10 -0.04 4.32 4.39 2k6aA20 THR 4 HG23 -0.00 -0.01 -0.23 -0.04 1.22 0.94 2k6aA20 ILE 5 H -0.00 0.70 0.37 -0.55 8.25 8.76 2k6aA20 ILE 5 HA -0.01 0.08 0.47 -0.75 4.18 3.97 2k6aA20 ILE 5 HB -0.01 -0.10 0.05 -0.04 1.89 1.80 2k6aA20 ILE 5 HG12 -0.02 -0.01 0.09 -0.04 1.49 1.51 2k6aA20 ILE 5 HG13 -0.02 0.01 -0.16 -0.04 1.21 1.00 2k6aA20 ILE 5 HG23 -0.00 0.05 0.09 -0.04 0.93 1.02 2k6aA20 ILE 5 HD13 -0.04 -0.02 -0.23 -0.04 0.88 0.54 2k6aA20 GLY 6 H -0.01 0.10 -0.04 -0.55 8.43 7.93 2k6aA20 GLY 6 HA2 -0.01 -0.01 0.96 -0.51 4.01 4.43 2k6aA20 GLY 6 HA3 -0.01 0.12 0.32 -0.51 4.01 3.93 2k6aA20 PRO 7 HA -0.02 0.07 0.39 -0.51 4.44 4.37 2k6aA20 PRO 7 HB2 -0.01 0.08 0.22 -0.04 2.28 2.53 2k6aA20 PRO 7 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2k6aA20 PRO 7 HG2 -0.00 0.07 0.08 -0.04 2.03 2.13 2k6aA20 PRO 7 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2k6aA20 PRO 7 HD2 -0.01 0.15 0.04 -0.04 3.68 3.83 2k6aA20 PRO 7 HD3 -0.01 0.09 0.17 -0.04 3.65 3.86 2k6aA20 ASN 8 H -0.02 0.40 0.17 -0.55 8.53 8.52 2k6aA20 ASN 8 HA -0.02 0.01 0.41 -0.75 4.76 4.41 2k6aA20 ASN 8 HB2 -0.01 -0.07 -0.35 -0.04 2.88 2.41 2k6aA20 ASN 8 HB3 -0.00 0.09 0.20 -0.04 2.79 3.04 2k6aA20 ASN 8 HD21 0.01 0.06 0.01 -0.04 7.03 7.07 2k6aA20 ASN 8 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 2k6aA20 THR 9 H -0.01 0.13 0.02 -0.55 8.28 7.88 2k6aA20 THR 9 HA 0.00 0.15 0.25 -0.75 4.39 4.04 2k6aA20 THR 9 HB 0.00 0.04 -0.08 -0.04 4.32 4.25 2k6aA20 THR 9 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 2k6aA20 CYS 10 H 0.02 0.05 -0.47 -0.55 8.50 7.55 2k6aA20 CYS 10 HA 0.03 0.15 0.88 -0.75 4.58 4.88 2k6aA20 CYS 10 HB2 0.06 -0.00 -0.18 -0.04 2.97 2.81 2k6aA20 CYS 10 HB3 0.08 -0.00 -0.19 -0.04 2.97 2.82 2k6aA20 SER 11 H 0.03 0.18 -0.04 -0.55 8.46 8.09 2k6aA20 SER 11 HA 0.03 0.26 0.82 -0.75 4.49 4.85 2k6aA20 SER 11 HB2 0.02 -0.02 0.18 -0.04 3.95 4.08 2k6aA20 SER 11 HB3 0.02 0.01 0.10 -0.04 3.93 4.01 2k6aA20 ILE 12 H 0.10 0.36 -0.43 -0.55 8.25 7.72 2k6aA20 ILE 12 HA 0.09 0.24 0.95 -0.75 4.18 4.70 2k6aA20 ILE 12 HB 0.34 -0.06 0.18 -0.04 1.89 2.32 2k6aA20 ILE 12 HG12 0.04 0.10 -0.18 -0.04 1.49 1.41 2k6aA20 ILE 12 HG13 0.07 -0.13 -0.24 -0.04 1.21 0.87 2k6aA20 ILE 12 HG23 0.15 0.01 0.01 -0.04 0.93 1.06 2k6aA20 ILE 12 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.77 2k6aA20 ASP 13 H 0.05 0.26 -0.17 -0.55 8.40 7.98 2k6aA20 ASP 13 HA 0.00 0.06 0.34 -0.75 4.63 4.28 2k6aA20 ASP 13 HB2 0.04 -0.01 -0.18 -0.04 2.71 2.51 2k6aA20 ASP 13 HB3 -0.08 -0.09 0.14 -0.04 2.70 2.63 2k6aA20 ASP 14 H -0.21 0.26 0.45 -0.55 8.40 8.35 2k6aA20 ASP 14 HA -0.06 0.22 0.82 -0.75 4.63 4.85 2k6aA20 ASP 14 HB2 -0.13 -0.02 -0.09 -0.04 2.71 2.42 2k6aA20 ASP 14 HB3 -0.31 -0.02 0.04 -0.04 2.70 2.37 2k6aA20 TYR 15 H -0.02 0.48 0.06 -0.55 8.29 8.26 2k6aA20 TYR 15 HA 0.04 0.10 0.33 -0.75 4.56 4.27 2k6aA20 TYR 15 HB2 0.02 -0.04 0.08 -0.04 3.06 3.08 2k6aA20 TYR 15 HB3 0.03 -0.06 -0.35 -0.04 2.98 2.56 2k6aA20 TYR 15 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 2k6aA20 TYR 15 HE2 -0.01 -0.01 0.04 -0.04 6.85 6.84 2k6aA20 LYS 16 H 0.22 0.62 0.27 -0.55 8.42 8.97 2k6aA20 LYS 16 HA 0.08 0.16 0.57 -0.75 4.32 4.39 2k6aA20 LYS 16 HB2 0.43 0.02 0.08 -0.04 1.87 2.36 2k6aA20 LYS 16 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 2k6aA20 LYS 16 HG2 0.04 -0.03 -0.00 -0.04 1.46 1.43 2k6aA20 LYS 16 HG3 0.09 0.12 -0.02 -0.04 1.46 1.62 2k6aA20 LYS 16 HD2 0.15 0.13 0.08 -0.04 1.69 2.01 2k6aA20 LYS 16 HD3 0.19 -0.08 -0.00 -0.04 1.68 1.75 2k6aA20 LYS 16 HE2 0.04 -0.05 0.00 -0.04 2.99 2.95 2k6aA20 LYS 16 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 2k6aA20 PRO 17 HA 0.06 0.23 0.67 -0.51 4.44 4.90 2k6aA20 PRO 17 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 2k6aA20 PRO 17 HB3 0.00 -0.08 0.07 -0.04 2.02 1.98 2k6aA20 PRO 17 HG2 -0.09 0.27 0.26 -0.04 2.03 2.44 2k6aA20 PRO 17 HG3 -0.02 -0.29 0.24 -0.04 2.03 1.91 2k6aA20 PRO 17 HD2 -0.05 0.16 0.27 -0.04 3.68 4.01 2k6aA20 PRO 17 HD3 0.01 0.22 0.25 -0.04 3.65 4.10 2k6aA20 TYR 18 H 0.14 0.89 0.46 -0.55 8.29 9.23 2k6aA20 TYR 18 HA -0.01 -0.01 1.11 -0.75 4.56 4.90 2k6aA20 TYR 18 HB2 -0.01 -0.01 -0.01 -0.04 3.06 2.99 2k6aA20 TYR 18 HB3 -0.04 -0.05 -0.16 -0.04 2.98 2.70 2k6aA20 TYR 18 HD2 -0.02 0.07 -0.40 -0.04 7.15 6.75 2k6aA20 TYR 18 HE2 -0.01 0.06 -0.19 -0.04 6.85 6.68 2k6aA20 CYS 19 H 0.04 0.78 0.27 -0.55 8.50 9.04 2k6aA20 CYS 19 HA 0.03 0.19 0.86 -0.75 4.58 4.90 2k6aA20 CYS 19 HB2 -0.00 0.01 0.05 -0.04 2.97 2.98 2k6aA20 CYS 19 HB3 0.02 -0.06 0.26 -0.04 2.97 3.15 2k6aA20 CYS 20 H 0.03 0.45 0.14 -0.55 8.50 8.58 2k6aA20 CYS 20 HA -0.05 0.14 0.89 -0.75 4.58 4.80 2k6aA20 CYS 20 HB2 -0.02 0.02 -0.10 -0.04 2.97 2.84 2k6aA20 CYS 20 HB3 -0.06 0.01 -0.22 -0.04 2.97 2.66 2k6aA20 GLN 21 H -0.03 0.77 0.34 -0.55 8.47 9.00 2k6aA20 GLN 21 HA 0.01 0.10 0.99 -0.75 4.36 4.71 2k6aA20 GLN 21 HB2 0.05 -0.04 0.01 -0.04 2.15 2.14 2k6aA20 GLN 21 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2k6aA20 GLN 21 HG2 0.04 0.34 0.28 -0.04 2.40 3.02 2k6aA20 GLN 21 HG3 0.14 -0.03 0.06 -0.04 2.39 2.52 2k6aA20 GLN 21 HE21 0.04 0.10 0.06 -0.04 6.97 7.14 2k6aA20 GLN 21 HE22 0.06 -0.05 -0.08 -0.04 7.69 7.58 2k6aA20 SER 22 H 0.01 0.19 0.10 -0.55 8.46 8.20 2k6aA20 SER 22 HA -0.01 0.04 0.40 -0.75 4.49 4.17 2k6aA20 SER 22 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2k6aA20 SER 22 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2k6aA20 MET 23 H 0.00 0.18 0.10 -0.55 8.47 8.20 2k6aA20 MET 23 HA 0.02 0.09 0.56 -0.75 4.52 4.43 2k6aA20 MET 23 HB2 0.01 0.07 -0.08 -0.04 2.15 2.11 2k6aA20 MET 23 HB3 0.02 -0.02 -0.08 -0.04 2.03 1.91 2k6aA20 MET 23 HG2 0.04 -0.02 -0.01 -0.04 2.63 2.59 2k6aA20 MET 23 HG3 0.03 0.14 0.17 -0.04 2.56 2.86 2k6aA20 MET 23 HE3 0.05 0.04 -0.01 -0.04 2.10 2.13 2k6aA20 SER 24 H 0.01 0.22 0.18 -0.55 8.46 8.33 2k6aA20 SER 24 HA 0.00 0.01 0.26 -0.75 4.49 4.01 2k6aA20 SER 24 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2k6aA20 SER 24 HB3 0.00 0.04 0.10 -0.04 3.93 4.04 2k6aA20 GLY 25 H 0.00 0.16 0.22 -0.55 8.43 8.26 2k6aA20 GLY 25 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 2k6aA20 GLY 25 HA3 0.00 0.11 0.32 -0.51 4.01 3.93 2k6aA20 SER 26 H 0.00 0.39 -0.79 -0.55 8.46 7.52 2k6aA20 SER 26 HA 0.00 0.17 0.59 -0.75 4.49 4.51 2k6aA20 SER 26 HB2 0.01 0.04 -0.14 -0.04 3.95 3.82 2k6aA20 SER 26 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2k6aA20 ALA 27 H -0.00 0.15 -0.14 -0.55 8.40 7.86 2k6aA20 ALA 27 HA -0.01 -0.01 0.30 -0.75 4.34 3.87 2k6aA20 ALA 27 HB3 -0.01 0.02 -0.17 -0.04 1.41 1.21 2k6aA20 SER 28 H -0.00 0.71 0.19 -0.55 8.46 8.81 2k6aA20 SER 28 HA -0.02 0.06 0.61 -0.75 4.49 4.38 2k6aA20 SER 28 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 2k6aA20 SER 28 HB3 -0.01 -0.04 -0.06 -0.04 3.93 3.78 2k6aA20 LEU 29 H -0.04 0.55 0.50 -0.55 8.37 8.84 2k6aA20 LEU 29 HA -0.01 0.08 0.75 -0.75 4.35 4.41 2k6aA20 LEU 29 HB2 -0.06 -0.10 -0.05 -0.04 1.64 1.38 2k6aA20 LEU 29 HB3 -0.03 0.16 -0.01 -0.04 1.64 1.73 2k6aA20 LEU 29 HG -0.03 0.26 0.30 -0.04 1.64 2.13 2k6aA20 LEU 29 HD13 -0.05 -0.05 0.02 -0.04 0.93 0.81 2k6aA20 LEU 29 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2k6aA20 GLY 30 H -0.00 0.27 0.26 -0.55 8.43 8.41 2k6aA20 GLY 30 HA2 -0.24 0.13 0.86 -0.51 4.01 4.26 2k6aA20 GLY 30 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 2k6aA20 CYS 31 H -0.57 0.75 0.39 -0.55 8.50 8.52 2k6aA20 CYS 31 HA -0.19 0.18 1.03 -0.75 4.58 4.84 2k6aA20 CYS 31 HB2 -0.14 -0.06 -0.27 -0.04 2.97 2.47 2k6aA20 CYS 31 HB3 -0.12 -0.01 -0.14 -0.04 2.97 2.65 2k6aA20 VAL 32 H -0.05 0.76 0.18 -0.55 8.24 8.58 2k6aA20 VAL 32 HA -0.00 0.21 0.84 -0.75 4.13 4.43 2k6aA20 VAL 32 HB 0.03 -0.07 0.14 -0.04 2.12 2.17 2k6aA20 VAL 32 HG13 0.06 0.08 0.06 -0.04 0.97 1.12 2k6aA20 VAL 32 HG23 0.14 0.01 0.02 -0.04 0.95 1.08 2k6aA20 VAL 33 H 0.02 0.29 -0.01 -0.55 8.24 8.00 2k6aA20 VAL 33 HA -0.47 -0.04 0.44 -0.75 4.13 3.31 2k6aA20 VAL 33 HB -0.07 0.03 0.11 -0.04 2.12 2.15 2k6aA20 VAL 33 HG13 -0.31 0.02 -0.14 -0.04 0.97 0.50 2k6aA20 VAL 33 HG23 0.10 0.03 -0.06 -0.04 0.95 0.97 2k6aA20 GLY 34 H -0.44 0.17 0.43 -0.55 8.43 8.05 2k6aA20 GLY 34 HA2 -0.08 -0.02 0.47 -0.51 4.01 3.87 2k6aA20 GLY 34 HA3 -0.12 0.02 0.29 -0.51 4.01 3.68 2k6aA20 VAL 35 H -0.05 0.13 0.17 -0.55 8.24 7.94 2k6aA20 VAL 35 HA -0.06 0.20 0.87 -0.75 4.13 4.38 2k6aA20 VAL 35 HB -0.03 -0.09 0.08 -0.04 2.12 2.04 2k6aA20 VAL 35 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 2k6aA20 VAL 35 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2k6aA20 ILE 36 H -0.03 0.11 0.06 -0.55 8.25 7.84 2k6aA20 ILE 36 HA -0.02 -0.02 0.46 -0.75 4.18 3.85 2k6aA20 ILE 36 HB -0.01 0.02 0.14 -0.04 1.89 1.99 2k6aA20 ILE 36 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.36 2k6aA20 ILE 36 HG13 -0.02 0.00 -0.07 -0.04 1.21 1.08 2k6aA20 ILE 36 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2k6aA20 ILE 36 HD13 -0.01 0.01 0.04 -0.04 0.88 0.87 2k6aA20 GLY 37 H -0.01 0.53 0.46 -0.55 8.43 8.87 2k6aA20 GLY 37 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.76 2k6aA20 GLY 37 HA3 -0.01 0.14 0.82 -0.51 4.01 4.45 2k6aA20 SER 38 H -0.01 0.48 0.19 -0.55 8.46 8.57 2k6aA20 SER 38 HA -0.00 0.18 0.95 -0.75 4.49 4.87 2k6aA20 SER 38 HB2 -0.02 -0.07 0.21 -0.04 3.95 4.04 2k6aA20 SER 38 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 2k6aA20 GLN 39 H 0.00 0.24 -0.02 -0.55 8.47 8.15 2k6aA20 GLN 39 HA 0.00 0.11 0.46 -0.75 4.36 4.19 2k6aA20 GLN 39 HB2 0.00 0.01 -0.01 -0.04 2.15 2.12 2k6aA20 GLN 39 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2k6aA20 GLN 39 HG2 0.01 0.01 -0.40 -0.04 2.40 1.97 2k6aA20 GLN 39 HG3 0.00 -0.04 -0.38 -0.04 2.39 1.93 2k6aA20 GLN 39 HE21 0.00 -0.02 -0.10 -0.04 6.97 6.81 2k6aA20 GLN 39 HE22 0.00 0.00 -0.06 -0.04 7.69 7.60 2k6aA20 CYS 40 H 0.00 0.77 0.34 -0.55 8.50 9.07 2k6aA20 CYS 40 HA 0.02 -0.04 0.40 -0.75 4.58 4.20 2k6aA20 CYS 40 HB2 0.01 0.14 0.24 -0.04 2.97 3.31 2k6aA20 CYS 40 HB3 0.01 -0.02 -0.23 -0.04 2.97 2.69 2k6aA20 GLY 41 H 0.02 0.17 0.22 -0.55 8.43 8.29 2k6aA20 GLY 41 HA2 0.01 0.09 0.56 -0.51 4.01 4.16 2k6aA20 GLY 41 HA3 0.02 -0.02 0.30 -0.51 4.01 3.79 2k6aA20 ALA 42 H 0.02 -0.10 -0.24 -0.55 8.40 7.53 2k6aA20 ALA 42 HA 0.01 0.21 0.74 -0.75 4.34 4.55 2k6aA20 ALA 42 HB3 0.02 -0.09 0.14 -0.04 1.41 1.44 2k6aA20 SER 43 H 0.01 0.30 0.17 -0.55 8.46 8.39 2k6aA20 SER 43 HA 0.01 0.27 0.96 -0.75 4.49 4.98 2k6aA20 SER 43 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 2k6aA20 SER 43 HB3 0.00 0.05 -0.08 -0.04 3.93 3.87 2k6aA20 VAL 44 H 0.01 0.25 0.12 -0.55 8.24 8.07 2k6aA20 VAL 44 HA 0.02 0.16 0.93 -0.75 4.13 4.49 2k6aA20 VAL 44 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 2k6aA20 VAL 44 HG13 0.00 0.01 0.13 -0.04 0.97 1.07 2k6aA20 VAL 44 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 2k6aA20 LYS 45 H 0.05 0.79 0.47 -0.55 8.42 9.17 2k6aA20 LYS 45 HA 0.01 0.25 0.82 -0.75 4.32 4.65 2k6aA20 LYS 45 HB2 0.03 -0.05 0.01 -0.04 1.87 1.83 2k6aA20 LYS 45 HB3 -0.01 -0.13 -0.04 -0.04 1.79 1.58 2k6aA20 LYS 45 HG2 0.00 0.07 -0.43 -0.04 1.46 1.07 2k6aA20 LYS 45 HG3 0.01 0.09 -0.05 -0.04 1.46 1.47 2k6aA20 LYS 45 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 2k6aA20 LYS 45 HD3 -0.02 -0.09 -0.10 -0.04 1.68 1.44 2k6aA20 LYS 45 HE2 -0.03 0.02 -0.10 -0.04 2.99 2.85 2k6aA20 LYS 45 HE3 -0.03 -0.17 -0.15 -0.04 2.99 2.60 2k6aA20 CYS 46 H -0.01 -0.05 0.07 -0.55 8.50 7.96 2k6aA20 CYS 46 HA 0.11 0.54 0.95 -0.75 4.58 5.43 2k6aA20 CYS 46 HB2 -0.07 -0.15 0.18 -0.04 2.97 2.89 2k6aA20 CYS 46 HB3 0.07 0.09 -0.10 -0.04 2.97 2.99 2k6aA20 CYS 47 H 0.19 0.56 0.10 -0.55 8.50 8.80 2k6aA20 CYS 47 HA 0.07 0.23 1.12 -0.75 4.58 5.24 2k6aA20 CYS 47 HB2 -0.29 0.04 -0.22 -0.04 2.97 2.46 2k6aA20 CYS 47 HB3 -0.10 -0.08 -0.37 -0.04 2.97 2.38 2k6aA20 LYS 48 H 0.23 0.46 0.29 -0.55 8.42 8.84 2k6aA20 LYS 48 HA 0.05 0.21 0.84 -0.75 4.32 4.67 2k6aA20 LYS 48 HB2 0.13 -0.00 0.21 -0.04 1.87 2.17 2k6aA20 LYS 48 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 2k6aA20 LYS 48 HG2 -0.12 0.08 0.05 -0.04 1.46 1.43 2k6aA20 LYS 48 HG3 -0.41 -0.02 -0.10 -0.04 1.46 0.89 2k6aA20 LYS 48 HD2 -0.13 -0.02 0.02 -0.04 1.69 1.52 2k6aA20 LYS 48 HD3 -0.10 0.01 -0.00 -0.04 1.68 1.55 2k6aA20 LYS 48 HE2 -0.59 -0.06 -0.05 -0.04 2.99 2.25 2k6aA20 LYS 48 HE3 -0.26 -0.01 -0.01 -0.04 2.99 2.67 2k6aA20 ASP 49 H -0.03 -0.02 0.02 -0.55 8.40 7.82 2k6aA20 ASP 49 HA -0.14 -0.10 0.23 -0.75 4.63 3.87 2k6aA20 ASP 49 HB2 -0.58 -0.07 -0.24 -0.04 2.71 1.78 2k6aA20 ASP 49 HB3 -0.27 0.29 -0.70 -0.04 2.70 1.98 2k6aA20 ASP 50 H -0.08 0.10 -0.02 -0.55 8.40 7.85 2k6aA20 ASP 50 HA -0.02 0.34 0.86 -0.75 4.63 5.06 2k6aA20 ASP 50 HB2 -0.03 -0.06 -0.06 -0.04 2.71 2.53 2k6aA20 ASP 50 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.80 2k6aA20 VAL 51 H 0.00 0.21 -0.29 -0.55 8.24 7.61 2k6aA20 VAL 51 HA 0.02 -0.03 0.46 -0.75 4.13 3.82 2k6aA20 VAL 51 HB 0.08 -0.04 -0.01 -0.04 2.12 2.11 2k6aA20 VAL 51 HG13 0.06 0.03 0.02 -0.04 0.97 1.03 2k6aA20 VAL 51 HG23 0.04 0.03 -0.23 -0.04 0.95 0.75 2k6aA20 THR 52 H 0.01 0.12 0.25 -0.55 8.28 8.11 2k6aA20 THR 52 HA 0.01 0.14 0.43 -0.75 4.39 4.21 2k6aA20 THR 52 HB 0.01 -0.12 0.14 -0.04 4.32 4.30 2k6aA20 THR 52 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2k6aA20 ASN 53 H 0.02 -0.01 0.07 -0.55 8.53 8.06 2k6aA20 ASN 53 HA 0.02 0.18 0.47 -0.75 4.76 4.68 2k6aA20 ASN 53 HB2 0.01 0.11 -0.26 -0.04 2.88 2.70 2k6aA20 ASN 53 HB3 0.01 -0.08 -0.00 -0.04 2.79 2.68 2k6aA20 ASN 53 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.94 2k6aA20 ASN 53 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 2k6aA20 THR 54 H 0.02 0.06 0.17 -0.55 8.28 7.97 2k6aA20 THR 54 HA 0.02 0.13 0.76 -0.75 4.39 4.55 2k6aA20 THR 54 HB 0.03 0.03 0.12 -0.04 4.32 4.45 2k6aA20 THR 54 HG23 0.02 0.02 0.03 -0.04 1.22 1.24 2k6aA20 GLY 55 H 0.04 0.21 0.04 -0.55 8.43 8.17 2k6aA20 GLY 55 HA2 0.07 0.04 0.40 -0.51 4.01 4.01 2k6aA20 GLY 55 HA3 0.05 0.12 0.71 -0.51 4.01 4.38 2k6aA20 ASN 56 H 0.07 -0.01 0.13 -0.55 8.53 8.18 2k6aA20 ASN 56 HA 0.05 0.26 0.78 -0.75 4.76 5.09 2k6aA20 ASN 56 HB2 0.03 0.10 -0.06 -0.04 2.88 2.91 2k6aA20 ASN 56 HB3 0.04 -0.12 0.15 -0.04 2.79 2.81 2k6aA20 ASN 56 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 2k6aA20 ASN 56 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 2k6aA20 SER 57 H 0.08 0.07 0.20 -0.55 8.46 8.27 2k6aA20 SER 57 HA 0.08 0.18 0.64 -0.75 4.49 4.64 2k6aA20 SER 57 HB2 0.11 0.05 0.01 -0.04 3.95 4.08 2k6aA20 SER 57 HB3 0.06 0.06 0.12 -0.04 3.93 4.13 2k6aA20 PHE 58 H 0.18 -0.09 -0.01 -0.55 8.34 7.87 2k6aA20 PHE 58 HA 0.04 0.39 0.86 -0.75 4.62 5.17 2k6aA20 PHE 58 HB2 0.02 -0.06 -0.15 -0.04 3.15 2.91 2k6aA20 PHE 58 HB3 0.02 -0.03 -0.02 -0.04 3.06 2.99 2k6aA20 PHE 58 HD2 0.02 0.06 -0.10 -0.04 7.28 7.22 2k6aA20 PHE 58 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 2k6aA20 PHE 58 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2k6aA20 LEU 59 H -0.28 1.00 0.31 -0.55 8.37 8.86 2k6aA20 LEU 59 HA 0.01 0.16 0.81 -0.75 4.35 4.58 2k6aA20 LEU 59 HB2 0.05 0.02 -0.20 -0.04 1.64 1.46 2k6aA20 LEU 59 HB3 -0.06 -0.04 -0.22 -0.04 1.64 1.28 2k6aA20 LEU 59 HG 0.04 0.04 0.03 -0.04 1.64 1.70 2k6aA20 LEU 59 HD13 0.10 0.03 -0.20 -0.04 0.93 0.82 2k6aA20 LEU 59 HD23 -0.01 -0.05 -0.04 -0.04 0.89 0.75 2k6aA20 ILE 60 H -0.03 0.20 0.13 -0.55 8.25 8.00 2k6aA20 ILE 60 HA -0.10 0.34 1.04 -0.75 4.18 4.71 2k6aA20 ILE 60 HB -0.00 -0.02 0.11 -0.04 1.89 1.94 2k6aA20 ILE 60 HG12 0.06 -0.07 -0.14 -0.04 1.49 1.30 2k6aA20 ILE 60 HG13 0.06 0.03 -0.06 -0.04 1.21 1.19 2k6aA20 ILE 60 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 2k6aA20 ILE 60 HD13 0.10 0.04 -0.14 -0.04 0.88 0.84 2k6aA20 ILE 61 H -0.09 0.72 0.29 -0.55 8.25 8.62 2k6aA20 ILE 61 HA -0.09 0.14 0.92 -0.75 4.18 4.40 2k6aA20 ILE 61 HB -0.11 0.05 0.08 -0.04 1.89 1.86 2k6aA20 ILE 61 HG12 -0.26 -0.06 -0.18 -0.04 1.49 0.95 2k6aA20 ILE 61 HG13 -0.20 0.00 -0.50 -0.04 1.21 0.47 2k6aA20 ILE 61 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.58 2k6aA20 ILE 61 HD13 -0.35 0.02 -0.22 -0.04 0.88 0.29 2k6aA20 ASN 62 H -0.05 0.19 0.05 -0.55 8.53 8.18 2k6aA20 ASN 62 HA -0.02 0.16 0.41 -0.75 4.76 4.54 2k6aA20 ASN 62 HB2 -0.02 0.04 0.11 -0.04 2.88 2.97 2k6aA20 ASN 62 HB3 -0.02 -0.03 0.22 -0.04 2.79 2.92 2k6aA20 ASN 62 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.02 2k6aA20 ASN 62 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 2k6aA20 ALA 63 H -0.04 0.47 -0.41 -0.55 8.40 7.87 2k6aA20 ALA 63 HA -0.03 0.10 0.39 -0.75 4.34 4.04 2k6aA20 ALA 63 HB3 -0.02 0.05 -0.15 -0.04 1.41 1.26 2k6aA20 ALA 64 H -0.02 0.84 0.45 -0.55 8.40 9.12 2k6aA20 ALA 64 HA -0.02 0.16 0.08 -0.75 4.34 3.80 2k6aA20 ALA 64 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2k6aA20 ASN 65 H -0.03 0.02 -0.80 -0.55 8.53 7.17 2k6aA20 ASN 65 HA 0.02 0.20 0.57 -0.75 4.76 4.79 2k6aA20 ASN 65 HB2 -0.04 -0.05 -0.07 -0.04 2.88 2.68 2k6aA20 ASN 65 HB3 -0.06 -0.04 -0.12 -0.04 2.79 2.53 2k6aA20 ASN 65 HD21 -0.03 -0.03 -0.05 -0.04 7.03 6.87 2k6aA20 ASN 65 HD22 -0.02 0.13 -0.12 -0.04 7.74 7.69 2k6aA20 CYS 66 H -0.04 0.37 -0.29 -0.55 8.50 7.99 2k6aA20 CYS 66 HA -0.05 0.08 0.76 -0.75 4.58 4.62 2k6aA20 CYS 66 HB2 -0.05 0.20 0.12 -0.04 2.97 3.20 2k6aA20 CYS 66 HB3 -0.05 -0.07 -0.12 -0.04 2.97 2.70 2k6aA20 VAL 67 H -0.23 0.32 0.13 -0.55 8.24 7.91 2k6aA20 VAL 67 HA -0.12 0.15 0.42 -0.75 4.13 3.83 2k6aA20 VAL 67 HB -0.22 0.01 0.05 -0.04 2.12 1.91 2k6aA20 VAL 67 HG13 -0.15 0.01 -0.04 -0.04 0.97 0.75 2k6aA20 VAL 67 HG23 -0.99 -0.01 0.07 -0.04 0.95 -0.01 2k6aA20 ALA 68 H -0.18 0.16 -0.08 -0.55 8.40 7.75 2k6aA20 ALA 68 HA -0.08 0.30 0.73 -0.75 4.34 4.54 2k6aA20 ALA 68 HB3 -0.10 0.01 0.02 -0.04 1.41 1.30