============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 17 1.000 -5.980 16.547 30.847 -99.200 -91.000 TYR 38 0.840 7.472 20.162 12.505 -99.200 -91.000 PHE 50 1.000 -2.792 16.162 20.605 -99.200 -91.000 TYR 73 0.840 -5.438 19.187 17.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6dA1 SER 1 HA -0.00 -0.09 0.14 -0.75 4.49 3.78 3k6dA1 SER 1 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 3k6dA1 SER 1 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 3k6dA1 ILE 2 H -0.00 0.09 0.07 -0.55 8.25 7.86 3k6dA1 ILE 2 HA 0.00 0.30 1.13 -0.75 4.18 4.86 3k6dA1 ILE 2 HB 0.00 -0.05 -0.03 -0.04 1.89 1.77 3k6dA1 ILE 2 HG12 0.00 0.07 -0.29 -0.04 1.49 1.23 3k6dA1 ILE 2 HG13 -0.00 -0.09 -0.17 -0.04 1.21 0.91 3k6dA1 ILE 2 HG23 0.00 -0.00 -0.35 -0.04 0.93 0.54 3k6dA1 ILE 2 HD13 0.00 0.01 -0.33 -0.04 0.88 0.52 3k6dA1 VAL 3 H 0.00 0.84 0.30 -0.55 8.24 8.83 3k6dA1 VAL 3 HA -0.00 0.11 0.97 -0.75 4.13 4.46 3k6dA1 VAL 3 HB 0.00 0.06 0.23 -0.04 2.12 2.37 3k6dA1 VAL 3 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 3k6dA1 VAL 3 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 3k6dA1 ALA 4 H -0.00 0.16 0.01 -0.55 8.40 8.02 3k6dA1 ALA 4 HA -0.00 0.20 0.89 -0.75 4.34 4.67 3k6dA1 ALA 4 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.35 3k6dA1 PRO 5 HA -0.00 -0.03 0.37 -0.51 4.44 4.26 3k6dA1 PRO 5 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.30 3k6dA1 PRO 5 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 3k6dA1 PRO 5 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 3k6dA1 PRO 5 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.00 3k6dA1 PRO 5 HD2 -0.00 0.26 0.13 -0.04 3.68 4.03 3k6dA1 PRO 5 HD3 -0.00 0.04 -0.47 -0.04 3.65 3.18 3k6dA1 SER 6 H -0.00 0.02 0.20 -0.55 8.46 8.13 3k6dA1 SER 6 HA -0.02 0.19 0.58 -0.75 4.49 4.49 3k6dA1 SER 6 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 3k6dA1 SER 6 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.98 3k6dA1 ILE 7 H -0.02 0.55 0.40 -0.55 8.25 8.64 3k6dA1 ILE 7 HA 0.00 0.16 0.78 -0.75 4.18 4.36 3k6dA1 ILE 7 HB -0.05 -0.08 0.11 -0.04 1.89 1.83 3k6dA1 ILE 7 HG12 -0.01 0.09 -0.12 -0.04 1.49 1.41 3k6dA1 ILE 7 HG13 -0.03 0.12 -0.17 -0.04 1.21 1.08 3k6dA1 ILE 7 HG23 0.02 0.01 -0.19 -0.04 0.93 0.72 3k6dA1 ILE 7 HD13 -0.04 -0.04 -0.25 -0.04 0.88 0.51 3k6dA1 SER 8 H 0.02 0.26 0.22 -0.55 8.46 8.42 3k6dA1 SER 8 HA 0.04 0.29 1.08 -0.75 4.49 5.15 3k6dA1 SER 8 HB2 0.02 -0.02 0.13 -0.04 3.95 4.04 3k6dA1 SER 8 HB3 0.03 -0.02 0.02 -0.04 3.93 3.92 3k6dA1 ILE 9 H 0.07 0.67 0.30 -0.55 8.25 8.74 3k6dA1 ILE 9 HA 0.07 0.22 0.89 -0.75 4.18 4.61 3k6dA1 ILE 9 HB 0.14 -0.07 0.07 -0.04 1.89 1.99 3k6dA1 ILE 9 HG12 0.11 0.09 -0.10 -0.04 1.49 1.55 3k6dA1 ILE 9 HG13 0.09 -0.09 -0.47 -0.04 1.21 0.70 3k6dA1 ILE 9 HG23 0.12 0.05 -0.10 -0.04 0.93 0.95 3k6dA1 ILE 9 HD13 0.28 -0.01 -0.14 -0.04 0.88 0.97 3k6dA1 PRO 10 HA 0.05 0.07 0.55 -0.51 4.44 4.59 3k6dA1 PRO 10 HB2 0.04 0.16 -0.07 -0.04 2.28 2.37 3k6dA1 PRO 10 HB3 0.03 0.02 0.06 -0.04 2.02 2.10 3k6dA1 PRO 10 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 3k6dA1 PRO 10 HG3 0.03 0.03 0.06 -0.04 2.03 2.12 3k6dA1 PRO 10 HD2 0.06 0.09 0.21 -0.04 3.68 4.01 3k6dA1 PRO 10 HD3 0.04 0.18 0.15 -0.04 3.65 3.98 3k6dA1 GLU 11 H 0.05 0.46 0.29 -0.55 8.60 8.85 3k6dA1 GLU 11 HA 0.06 0.02 0.53 -0.75 4.29 4.15 3k6dA1 GLU 11 HB2 0.04 0.05 0.19 -0.04 2.09 2.33 3k6dA1 GLU 11 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 3k6dA1 GLU 11 HG2 0.03 0.08 0.21 -0.04 2.34 2.62 3k6dA1 GLU 11 HG3 0.03 0.07 -0.09 -0.04 2.34 2.31 3k6dA1 ASN 12 H 0.05 0.43 0.32 -0.55 8.53 8.78 3k6dA1 ASN 12 HA 0.05 0.00 0.35 -0.75 4.76 4.41 3k6dA1 ASN 12 HB2 0.04 0.20 0.04 -0.04 2.88 3.12 3k6dA1 ASN 12 HB3 0.04 -0.02 0.16 -0.04 2.79 2.92 3k6dA1 ASN 12 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.90 3k6dA1 ASN 12 HD22 0.02 0.06 -0.10 -0.04 7.74 7.69 3k6dA1 GLN 13 H 0.12 -0.01 -0.10 -0.55 8.47 7.92 3k6dA1 GLN 13 HA 0.07 0.06 0.43 -0.75 4.36 4.17 3k6dA1 GLN 13 HB2 0.33 -0.12 -0.02 -0.04 2.15 2.30 3k6dA1 GLN 13 HB3 0.08 0.17 -0.04 -0.04 2.02 2.18 3k6dA1 GLN 13 HG2 0.06 -0.02 0.03 -0.04 2.40 2.43 3k6dA1 GLN 13 HG3 0.10 0.20 0.02 -0.04 2.39 2.68 3k6dA1 GLN 13 HE21 0.06 0.01 0.02 -0.04 6.97 7.02 3k6dA1 GLN 13 HE22 0.04 -0.02 0.04 -0.04 7.69 7.72 3k6dA1 ARG 14 H -0.01 0.11 0.15 -0.55 8.46 8.17 3k6dA1 ARG 14 HA 0.07 0.08 0.74 -0.75 4.34 4.47 3k6dA1 ARG 14 HB2 -0.05 0.03 0.08 -0.04 1.90 1.92 3k6dA1 ARG 14 HB3 -0.03 -0.01 0.09 -0.04 1.80 1.81 3k6dA1 ARG 14 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 3k6dA1 ARG 14 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 3k6dA1 ARG 14 HD2 0.04 0.09 -0.08 -0.04 3.22 3.24 3k6dA1 ARG 14 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 3k6dA1 ILE 15 H -0.01 0.03 0.09 -0.55 8.25 7.81 3k6dA1 ILE 15 HA -0.65 0.02 0.17 -0.75 4.18 2.97 3k6dA1 ILE 15 HB -0.06 0.01 0.04 -0.04 1.89 1.84 3k6dA1 ILE 15 HG12 0.00 -0.04 0.11 -0.04 1.49 1.53 3k6dA1 ILE 15 HG13 -0.06 0.03 -0.04 -0.04 1.21 1.10 3k6dA1 ILE 15 HG23 0.14 -0.01 0.05 -0.04 0.93 1.07 3k6dA1 ILE 15 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.82 3k6dA1 PRO 16 HA -0.16 -0.07 0.37 -0.51 4.44 4.07 3k6dA1 PRO 16 HB2 -0.07 0.13 -0.03 -0.04 2.28 2.27 3k6dA1 PRO 16 HB3 -0.07 -0.03 0.05 -0.04 2.02 1.92 3k6dA1 PRO 16 HG2 -0.12 0.09 -0.01 -0.04 2.03 1.94 3k6dA1 PRO 16 HG3 -0.08 -0.02 0.05 -0.04 2.03 1.94 3k6dA1 PRO 16 HD2 -0.17 0.09 0.19 -0.04 3.68 3.74 3k6dA1 PRO 16 HD3 -0.11 0.05 0.31 -0.04 3.65 3.85 3k6dA1 PHE 17 H 0.05 0.14 0.14 -0.55 8.34 8.12 3k6dA1 PHE 17 HA -0.02 0.16 0.48 -0.75 4.62 4.49 3k6dA1 PHE 17 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.06 3k6dA1 PHE 17 HB3 -0.04 0.11 -0.12 -0.04 3.06 2.97 3k6dA1 PHE 17 HD2 -0.03 0.01 -0.20 -0.04 7.28 7.02 3k6dA1 PHE 17 HE2 -0.02 -0.02 -0.32 -0.04 7.38 6.97 3k6dA1 PHE 17 HZ -0.02 0.06 -0.52 -0.04 7.32 6.80 3k6dA1 PRO 18 HA 0.22 0.21 0.43 -0.51 4.44 4.79 3k6dA1 PRO 18 HB2 0.05 -0.04 -0.15 -0.04 2.28 2.10 3k6dA1 PRO 18 HB3 0.05 0.05 -0.10 -0.04 2.02 1.98 3k6dA1 PRO 18 HG2 0.03 -0.03 -0.00 -0.04 2.03 1.99 3k6dA1 PRO 18 HG3 0.03 0.03 -0.00 -0.04 2.03 2.04 3k6dA1 PRO 18 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 3k6dA1 PRO 18 HD3 0.05 0.13 0.28 -0.04 3.65 4.06 3k6dA1 LYS 19 H 0.14 0.53 0.27 -0.55 8.42 8.80 3k6dA1 LYS 19 HA -0.00 0.16 0.91 -0.75 4.32 4.63 3k6dA1 LYS 19 HB2 0.10 -0.09 0.11 -0.04 1.87 1.95 3k6dA1 LYS 19 HB3 0.02 0.12 -0.04 -0.04 1.79 1.85 3k6dA1 LYS 19 HG2 -0.12 0.01 0.05 -0.04 1.46 1.37 3k6dA1 LYS 19 HG3 -0.23 0.11 -0.08 -0.04 1.46 1.22 3k6dA1 LYS 19 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.54 3k6dA1 LYS 19 HD3 -0.06 -0.04 0.00 -0.04 1.68 1.54 3k6dA1 LYS 19 HE2 -0.68 -0.07 -0.17 -0.04 2.99 2.02 3k6dA1 LYS 19 HE3 -0.16 -0.16 -0.04 -0.04 2.99 2.58 3k6dA1 ILE 20 H 0.02 0.13 0.10 -0.55 8.25 7.94 3k6dA1 ILE 20 HA 0.04 0.15 0.68 -0.75 4.18 4.30 3k6dA1 ILE 20 HB 0.01 -0.00 0.12 -0.04 1.89 1.98 3k6dA1 ILE 20 HG12 0.02 0.00 -0.10 -0.04 1.49 1.38 3k6dA1 ILE 20 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.15 3k6dA1 ILE 20 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.89 3k6dA1 ILE 20 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 3k6dA1 VAL 21 H 0.05 0.71 0.46 -0.55 8.24 8.91 3k6dA1 VAL 21 HA 0.04 0.19 0.87 -0.75 4.13 4.48 3k6dA1 VAL 21 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 3k6dA1 VAL 21 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 3k6dA1 VAL 21 HG23 0.11 0.00 -0.24 -0.04 0.95 0.78 3k6dA1 GLY 22 H 0.03 0.26 0.34 -0.55 8.43 8.52 3k6dA1 GLY 22 HA2 0.01 0.04 0.17 -0.51 4.01 3.73 3k6dA1 GLY 22 HA3 0.01 0.17 0.59 -0.51 4.01 4.27 3k6dA1 ARG 23 H 0.01 0.28 0.17 -0.55 8.46 8.37 3k6dA1 ARG 23 HA 0.01 0.18 0.84 -0.75 4.34 4.62 3k6dA1 ARG 23 HB2 0.01 0.23 -0.19 -0.04 1.90 1.90 3k6dA1 ARG 23 HB3 0.01 -0.10 -0.06 -0.04 1.80 1.61 3k6dA1 ARG 23 HG2 0.01 -0.12 -0.16 -0.04 1.67 1.36 3k6dA1 ARG 23 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 3k6dA1 ARG 23 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 3k6dA1 ARG 23 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.07 3k6dA1 VAL 24 H 0.01 0.76 0.30 -0.55 8.24 8.75 3k6dA1 VAL 24 HA 0.00 0.28 0.96 -0.75 4.13 4.61 3k6dA1 VAL 24 HB 0.01 -0.04 0.12 -0.04 2.12 2.16 3k6dA1 VAL 24 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.65 3k6dA1 VAL 24 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.81 3k6dA1 VAL 25 H 0.00 0.58 0.32 -0.55 8.24 8.60 3k6dA1 VAL 25 HA 0.00 0.18 0.95 -0.75 4.13 4.51 3k6dA1 VAL 25 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 3k6dA1 VAL 25 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.81 3k6dA1 VAL 25 HG23 0.00 0.04 -0.22 -0.04 0.95 0.73 3k6dA1 VAL 26 H 0.00 0.04 0.11 -0.55 8.24 7.84 3k6dA1 VAL 26 HA 0.00 0.40 0.97 -0.75 4.13 4.75 3k6dA1 VAL 26 HB 0.00 -0.13 -0.01 -0.04 2.12 1.94 3k6dA1 VAL 26 HG13 0.00 0.07 -0.16 -0.04 0.97 0.84 3k6dA1 VAL 26 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 3k6dA1 SER 27 H 0.00 0.04 0.09 -0.55 8.46 8.05 3k6dA1 SER 27 HA 0.00 0.02 0.41 -0.75 4.49 4.17 3k6dA1 SER 27 HB2 0.00 -0.04 -0.07 -0.04 3.95 3.81 3k6dA1 SER 27 HB3 0.00 0.28 0.10 -0.04 3.93 4.27 3k6dA1 ASP 28 H 0.00 0.56 -0.08 -0.55 8.40 8.33 3k6dA1 ASP 28 HA 0.00 0.13 0.83 -0.75 4.63 4.84 3k6dA1 ASP 28 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 3k6dA1 ASP 28 HB3 0.00 -0.04 0.10 -0.04 2.70 2.72 3k6dA1 ARG 29 H 0.00 0.40 -0.53 -0.55 8.46 7.78 3k6dA1 ARG 29 HA 0.00 0.16 0.51 -0.75 4.34 4.25 3k6dA1 ARG 29 HB2 0.00 -0.14 -0.16 -0.04 1.90 1.56 3k6dA1 ARG 29 HB3 0.00 0.03 -0.07 -0.04 1.80 1.72 3k6dA1 ARG 29 HG2 0.00 0.14 -0.30 -0.04 1.67 1.47 3k6dA1 ARG 29 HG3 0.00 -0.15 -0.00 -0.04 1.67 1.48 3k6dA1 ARG 29 HD2 0.00 0.08 -0.18 -0.04 3.22 3.08 3k6dA1 ARG 29 HD3 0.00 -0.08 -0.11 -0.04 3.22 2.99 3k6dA1 ILE 30 H 0.00 0.10 0.09 -0.55 8.25 7.89 3k6dA1 ILE 30 HA 0.00 0.19 0.45 -0.75 4.18 4.06 3k6dA1 ILE 30 HB 0.00 -0.07 0.06 -0.04 1.89 1.84 3k6dA1 ILE 30 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.41 3k6dA1 ILE 30 HG13 0.00 0.05 -0.05 -0.04 1.21 1.17 3k6dA1 ILE 30 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.73 3k6dA1 ILE 30 HD13 -0.00 -0.04 -0.02 -0.04 0.88 0.78 3k6dA1 PRO 31 HA 0.00 0.08 0.73 -0.51 4.44 4.74 3k6dA1 PRO 31 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 3k6dA1 PRO 31 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 3k6dA1 PRO 31 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 3k6dA1 PRO 31 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 3k6dA1 PRO 31 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 3k6dA1 PRO 31 HD3 0.00 0.33 0.31 -0.04 3.65 4.24 3k6dA1 GLY 32 H 0.00 0.12 -0.06 -0.55 8.43 7.94 3k6dA1 GLY 32 HA2 0.00 0.13 0.55 -0.51 4.01 4.19 3k6dA1 GLY 32 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 3k6dA1 SER 33 H 0.00 0.82 0.08 -0.55 8.46 8.82 3k6dA1 SER 33 HA 0.00 -0.01 0.71 -0.75 4.49 4.44 3k6dA1 SER 33 HB2 0.00 0.14 0.06 -0.04 3.95 4.11 3k6dA1 SER 33 HB3 0.00 -0.15 0.00 -0.04 3.93 3.74 3k6dA1 LYS 34 H 0.00 0.42 0.25 -0.55 8.42 8.54 3k6dA1 LYS 34 HA 0.01 0.38 1.04 -0.75 4.32 4.99 3k6dA1 LYS 34 HB2 0.01 0.02 0.03 -0.04 1.87 1.90 3k6dA1 LYS 34 HB3 0.01 -0.00 -0.07 -0.04 1.79 1.69 3k6dA1 LYS 34 HG2 0.01 0.02 -0.06 -0.04 1.46 1.38 3k6dA1 LYS 34 HG3 0.01 -0.04 -0.13 -0.04 1.46 1.26 3k6dA1 LYS 34 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 3k6dA1 LYS 34 HD3 0.01 0.05 -0.12 -0.04 1.68 1.57 3k6dA1 LYS 34 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 3k6dA1 LYS 34 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3k6dA1 ILE 35 H 0.01 0.58 0.34 -0.55 8.25 8.63 3k6dA1 ILE 35 HA 0.01 0.25 0.98 -0.75 4.18 4.66 3k6dA1 ILE 35 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 3k6dA1 ILE 35 HG12 0.01 -0.02 -0.18 -0.04 1.49 1.25 3k6dA1 ILE 35 HG13 0.01 -0.04 -0.30 -0.04 1.21 0.83 3k6dA1 ILE 35 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 3k6dA1 ILE 35 HD13 0.01 0.00 -0.22 -0.04 0.88 0.63 3k6dA1 LYS 36 H 0.02 0.77 0.35 -0.55 8.42 9.00 3k6dA1 LYS 36 HA 0.03 0.11 0.78 -0.75 4.32 4.49 3k6dA1 LYS 36 HB2 0.02 0.03 -0.05 -0.04 1.87 1.82 3k6dA1 LYS 36 HB3 0.04 -0.00 -0.20 -0.04 1.79 1.59 3k6dA1 LYS 36 HG2 0.03 0.01 -0.05 -0.04 1.46 1.42 3k6dA1 LYS 36 HG3 0.02 -0.02 -0.25 -0.04 1.46 1.17 3k6dA1 LYS 36 HD2 0.02 0.00 -0.08 -0.04 1.69 1.60 3k6dA1 LYS 36 HD3 0.00 0.02 -0.15 -0.04 1.68 1.51 3k6dA1 LYS 36 HE2 -0.01 -0.03 -0.17 -0.04 2.99 2.74 3k6dA1 LYS 36 HE3 0.04 0.00 -0.18 -0.04 2.99 2.81 3k6dA1 LEU 37 H 0.06 0.20 0.15 -0.55 8.37 8.23 3k6dA1 LEU 37 HA 0.06 0.36 1.01 -0.75 4.35 5.03 3k6dA1 LEU 37 HB2 0.03 0.00 -0.21 -0.04 1.64 1.43 3k6dA1 LEU 37 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 3k6dA1 LEU 37 HG 0.03 -0.01 -0.27 -0.04 1.64 1.35 3k6dA1 LEU 37 HD13 -0.00 0.05 -0.16 -0.04 0.93 0.77 3k6dA1 LEU 37 HD23 0.03 -0.01 -0.36 -0.04 0.89 0.52 3k6dA1 TYR 38 H 0.13 0.53 0.33 -0.55 8.29 8.73 3k6dA1 TYR 38 HA 0.02 0.04 0.78 -0.75 4.56 4.65 3k6dA1 TYR 38 HB2 0.01 0.05 -0.27 -0.04 3.06 2.81 3k6dA1 TYR 38 HB3 0.01 0.01 -0.03 -0.04 2.98 2.92 3k6dA1 TYR 38 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 3k6dA1 TYR 38 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 3k6dA1 GLY 39 H -0.71 0.06 0.20 -0.55 8.43 7.43 3k6dA1 GLY 39 HA2 -0.12 0.06 0.28 -0.51 4.01 3.72 3k6dA1 GLY 39 HA3 0.01 0.31 0.96 -0.51 4.01 4.77 3k6dA1 LYS 40 H 0.01 0.22 0.15 -0.55 8.42 8.25 3k6dA1 LYS 40 HA 0.00 0.09 0.26 -0.75 4.32 3.91 3k6dA1 LYS 40 HB2 0.06 0.21 0.05 -0.04 1.87 2.14 3k6dA1 LYS 40 HB3 0.02 -0.05 0.13 -0.04 1.79 1.86 3k6dA1 LYS 40 HG2 0.08 -0.01 0.21 -0.04 1.46 1.70 3k6dA1 LYS 40 HG3 0.18 0.03 0.09 -0.04 1.46 1.71 3k6dA1 LYS 40 HD2 -0.02 0.04 0.11 -0.04 1.69 1.77 3k6dA1 LYS 40 HD3 0.00 0.04 0.08 -0.04 1.68 1.76 3k6dA1 LYS 40 HE2 0.02 -0.02 0.10 -0.04 2.99 3.04 3k6dA1 LYS 40 HE3 0.03 0.04 0.16 -0.04 2.99 3.18 3k6dA1 GLY 41 H 0.05 0.57 0.02 -0.55 8.43 8.53 3k6dA1 GLY 41 HA2 0.13 0.14 0.42 -0.51 4.01 4.18 3k6dA1 GLY 41 HA3 0.23 0.14 0.85 -0.51 4.01 4.72 3k6dA1 VAL 42 H -0.01 0.41 -0.06 -0.55 8.24 8.03 3k6dA1 VAL 42 HA 0.01 0.21 1.15 -0.75 4.13 4.75 3k6dA1 VAL 42 HB -0.07 -0.23 -0.01 -0.04 2.12 1.77 3k6dA1 VAL 42 HG13 0.01 0.09 -0.16 -0.04 0.97 0.87 3k6dA1 VAL 42 HG23 0.07 0.03 -0.47 -0.04 0.95 0.54 3k6dA1 ASP 43 H -0.20 0.08 0.23 -0.55 8.40 7.96 3k6dA1 ASP 43 HA -0.07 0.26 1.06 -0.75 4.63 5.12 3k6dA1 ASP 43 HB2 -0.07 0.02 0.21 -0.04 2.71 2.83 3k6dA1 ASP 43 HB3 -0.05 0.07 0.12 -0.04 2.70 2.80 3k6dA1 GLN 44 H -0.15 0.33 0.07 -0.55 8.47 8.17 3k6dA1 GLN 44 HA -0.07 0.19 0.71 -0.75 4.36 4.44 3k6dA1 GLN 44 HB2 -0.09 -0.06 -0.29 -0.04 2.15 1.66 3k6dA1 GLN 44 HB3 -0.05 0.05 0.02 -0.04 2.02 2.01 3k6dA1 GLN 44 HG2 -0.10 0.11 -0.07 -0.04 2.40 2.29 3k6dA1 GLN 44 HG3 -0.42 -0.15 -0.36 -0.04 2.39 1.42 3k6dA1 GLN 44 HE21 0.32 0.04 -0.04 -0.04 6.97 7.25 3k6dA1 GLN 44 HE22 0.09 0.03 -0.06 -0.04 7.69 7.71 3k6dA1 GLU 45 H -0.02 0.15 0.06 -0.55 8.60 8.24 3k6dA1 GLU 45 HA -0.00 -0.14 0.24 -0.75 4.29 3.63 3k6dA1 GLU 45 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 3k6dA1 GLU 45 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 3k6dA1 GLU 45 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.34 3k6dA1 GLU 45 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 3k6dA1 PRO 46 HA 0.01 -0.03 0.38 -0.51 4.44 4.29 3k6dA1 PRO 46 HB2 0.02 0.08 -0.06 -0.04 2.28 2.28 3k6dA1 PRO 46 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 3k6dA1 PRO 46 HG2 0.22 0.05 0.08 -0.04 2.03 2.33 3k6dA1 PRO 46 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 3k6dA1 PRO 46 HD2 0.19 0.02 0.05 -0.04 3.68 3.90 3k6dA1 PRO 46 HD3 0.09 0.18 0.44 -0.04 3.65 4.32 3k6dA1 LYS 47 H -0.01 0.07 0.01 -0.55 8.42 7.93 3k6dA1 LYS 47 HA -0.03 0.10 0.10 -0.75 4.32 3.74 3k6dA1 LYS 47 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.78 3k6dA1 LYS 47 HB3 -0.03 0.11 -0.09 -0.04 1.79 1.75 3k6dA1 LYS 47 HG2 -0.04 -0.01 -0.58 -0.04 1.46 0.79 3k6dA1 LYS 47 HG3 -0.02 -0.18 -0.41 -0.04 1.46 0.81 3k6dA1 LYS 47 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 3k6dA1 LYS 47 HD3 -0.02 0.07 -0.07 -0.04 1.68 1.62 3k6dA1 LYS 47 HE2 -0.03 -0.02 -0.14 -0.04 2.99 2.76 3k6dA1 LYS 47 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.82 3k6dA1 GLY 48 H -0.04 0.49 0.23 -0.55 8.43 8.56 3k6dA1 GLY 48 HA2 -0.05 0.06 0.36 -0.51 4.01 3.87 3k6dA1 GLY 48 HA3 -0.06 0.01 0.25 -0.51 4.01 3.71 3k6dA1 ILE 49 H -0.12 0.25 -0.23 -0.55 8.25 7.60 3k6dA1 ILE 49 HA -0.34 0.00 0.60 -0.75 4.18 3.69 3k6dA1 ILE 49 HB -0.38 0.09 0.14 -0.04 1.89 1.70 3k6dA1 ILE 49 HG12 -0.19 -0.03 -0.10 -0.04 1.49 1.13 3k6dA1 ILE 49 HG13 -0.11 0.09 -0.27 -0.04 1.21 0.88 3k6dA1 ILE 49 HG23 -0.96 -0.03 -0.06 -0.04 0.93 -0.16 3k6dA1 ILE 49 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3k6dA1 PHE 50 H -0.06 0.50 0.13 -0.55 8.34 8.36 3k6dA1 PHE 50 HA -0.08 0.34 1.02 -0.75 4.62 5.15 3k6dA1 PHE 50 HB2 -0.10 -0.07 -0.14 -0.04 3.15 2.79 3k6dA1 PHE 50 HB3 -0.07 0.01 -0.04 -0.04 3.06 2.91 3k6dA1 PHE 50 HD2 -0.21 0.04 -0.15 -0.04 7.28 6.92 3k6dA1 PHE 50 HE2 -0.99 -0.00 -0.12 -0.04 7.38 6.22 3k6dA1 PHE 50 HZ -0.39 -0.01 -0.15 -0.04 7.32 6.73 3k6dA1 LYS 51 H 0.11 0.58 0.32 -0.55 8.42 8.88 3k6dA1 LYS 51 HA 0.05 0.13 0.59 -0.75 4.32 4.33 3k6dA1 LYS 51 HB2 0.02 -0.04 0.08 -0.04 1.87 1.90 3k6dA1 LYS 51 HB3 0.01 0.09 -0.12 -0.04 1.79 1.74 3k6dA1 LYS 51 HG2 0.02 0.06 -0.16 -0.04 1.46 1.34 3k6dA1 LYS 51 HG3 0.03 -0.06 -0.32 -0.04 1.46 1.07 3k6dA1 LYS 51 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.52 3k6dA1 LYS 51 HD3 0.00 0.05 -0.13 -0.04 1.68 1.55 3k6dA1 LYS 51 HE2 0.01 0.02 -0.10 -0.04 2.99 2.87 3k6dA1 LYS 51 HE3 0.02 0.02 -0.19 -0.04 2.99 2.79 3k6dA1 ILE 52 H 0.03 0.24 0.15 -0.55 8.25 8.13 3k6dA1 ILE 52 HA 0.03 0.33 0.99 -0.75 4.18 4.78 3k6dA1 ILE 52 HB 0.03 -0.02 -0.32 -0.04 1.89 1.54 3k6dA1 ILE 52 HG12 0.02 0.12 -0.34 -0.04 1.49 1.25 3k6dA1 ILE 52 HG13 0.02 0.10 -0.44 -0.04 1.21 0.86 3k6dA1 ILE 52 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.73 3k6dA1 ILE 52 HD13 0.02 -0.01 -0.28 -0.04 0.88 0.57 3k6dA1 ASN 53 H 0.02 0.73 0.21 -0.55 8.53 8.95 3k6dA1 ASN 53 HA 0.02 0.11 0.80 -0.75 4.76 4.93 3k6dA1 ASN 53 HB2 0.02 0.13 0.15 -0.04 2.88 3.13 3k6dA1 ASN 53 HB3 0.01 -0.13 0.29 -0.04 2.79 2.92 3k6dA1 ASN 53 HD21 0.01 0.04 0.06 -0.04 7.03 7.10 3k6dA1 ASN 53 HD22 0.01 0.11 0.06 -0.04 7.74 7.87 3k6dA1 GLU 54 H 0.01 0.20 0.19 -0.55 8.60 8.45 3k6dA1 GLU 54 HA 0.02 0.33 0.34 -0.75 4.29 4.23 3k6dA1 GLU 54 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 3k6dA1 GLU 54 HB3 0.02 0.07 0.14 -0.04 1.99 2.17 3k6dA1 GLU 54 HG2 0.01 -0.01 0.12 -0.04 2.34 2.42 3k6dA1 GLU 54 HG3 0.01 -0.02 -0.08 -0.04 2.34 2.21 3k6dA1 ASN 55 H 0.01 -0.10 -0.36 -0.55 8.53 7.54 3k6dA1 ASN 55 HA 0.01 0.30 0.89 -0.75 4.76 5.20 3k6dA1 ASN 55 HB2 0.01 -0.10 0.11 -0.04 2.88 2.85 3k6dA1 ASN 55 HB3 0.01 0.07 0.01 -0.04 2.79 2.83 3k6dA1 ASN 55 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 3k6dA1 ASN 55 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 3k6dA1 SER 56 H 0.01 -0.02 0.06 -0.55 8.46 7.96 3k6dA1 SER 56 HA 0.01 0.18 0.56 -0.75 4.49 4.48 3k6dA1 SER 56 HB2 0.01 0.07 0.12 -0.04 3.95 4.10 3k6dA1 SER 56 HB3 0.01 -0.00 0.12 -0.04 3.93 4.01 3k6dA1 GLY 57 H 0.01 0.27 -0.22 -0.55 8.43 7.95 3k6dA1 GLY 57 HA2 0.01 0.08 0.25 -0.51 4.01 3.84 3k6dA1 GLY 57 HA3 0.01 0.25 0.52 -0.51 4.01 4.27 3k6dA1 GLU 58 H 0.01 -0.08 -0.21 -0.55 8.60 7.77 3k6dA1 GLU 58 HA 0.01 0.23 0.93 -0.75 4.29 4.71 3k6dA1 GLU 58 HB2 0.02 -0.15 0.11 -0.04 2.09 2.03 3k6dA1 GLU 58 HB3 0.02 0.07 0.01 -0.04 1.99 2.05 3k6dA1 GLU 58 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 3k6dA1 GLU 58 HG3 0.01 0.03 -0.08 -0.04 2.34 2.27 3k6dA1 VAL 59 H 0.02 0.91 0.42 -0.55 8.24 9.03 3k6dA1 VAL 59 HA 0.04 0.26 0.94 -0.75 4.13 4.62 3k6dA1 VAL 59 HB 0.02 -0.06 -0.05 -0.04 2.12 1.99 3k6dA1 VAL 59 HG13 0.05 0.02 -0.17 -0.04 0.97 0.82 3k6dA1 VAL 59 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 3k6dA1 SER 60 H 0.09 0.61 0.35 -0.55 8.46 8.96 3k6dA1 SER 60 HA 0.08 0.27 1.07 -0.75 4.49 5.16 3k6dA1 SER 60 HB2 0.04 -0.07 -0.09 -0.04 3.95 3.79 3k6dA1 SER 60 HB3 0.05 0.06 -0.20 -0.04 3.93 3.80 3k6dA1 VAL 61 H 0.10 0.48 0.29 -0.55 8.24 8.56 3k6dA1 VAL 61 HA -0.23 0.34 1.04 -0.75 4.13 4.52 3k6dA1 VAL 61 HB 0.17 -0.03 0.05 -0.04 2.12 2.26 3k6dA1 VAL 61 HG13 0.18 0.01 -0.01 -0.04 0.97 1.11 3k6dA1 VAL 61 HG23 -0.47 -0.03 0.05 -0.04 0.95 0.47 3k6dA1 THR 62 H -0.35 0.52 0.30 -0.55 8.28 8.20 3k6dA1 THR 62 HA -0.00 0.07 0.68 -0.75 4.39 4.38 3k6dA1 THR 62 HB -0.09 -0.08 0.08 -0.04 4.32 4.18 3k6dA1 THR 62 HG23 -0.08 0.01 -0.24 -0.04 1.22 0.87 3k6dA1 LYS 63 H -0.46 0.26 0.06 -0.55 8.42 7.72 3k6dA1 LYS 63 HA -1.53 0.08 0.51 -0.75 4.32 2.63 3k6dA1 LYS 63 HB2 -0.39 -0.04 0.10 -0.04 1.87 1.49 3k6dA1 LYS 63 HB3 -0.35 0.10 -0.11 -0.04 1.79 1.39 3k6dA1 LYS 63 HG2 -0.34 -0.09 -0.12 -0.04 1.46 0.86 3k6dA1 LYS 63 HG3 -0.31 0.09 -0.30 -0.04 1.46 0.90 3k6dA1 LYS 63 HD2 -0.18 0.01 -0.10 -0.04 1.69 1.38 3k6dA1 LYS 63 HD3 -0.18 -0.02 -0.10 -0.04 1.68 1.34 3k6dA1 LYS 63 HE2 -0.15 0.13 -0.05 -0.04 2.99 2.89 3k6dA1 LYS 63 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.76 3k6dA1 ALA 64 H -0.62 0.10 0.09 -0.55 8.40 7.42 3k6dA1 ALA 64 HA -0.01 0.04 0.45 -0.75 4.34 4.06 3k6dA1 ALA 64 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 3k6dA1 LEU 65 H 0.02 0.07 0.25 -0.55 8.37 8.16 3k6dA1 LEU 65 HA -0.02 0.21 0.78 -0.75 4.35 4.57 3k6dA1 LEU 65 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.61 3k6dA1 LEU 65 HB3 0.12 0.05 -0.04 -0.04 1.64 1.73 3k6dA1 LEU 65 HG -0.01 0.04 -0.03 -0.04 1.64 1.59 3k6dA1 LEU 65 HD13 0.18 0.02 -0.12 -0.04 0.93 0.97 3k6dA1 LEU 65 HD23 -0.13 0.03 -0.18 -0.04 0.89 0.56 3k6dA1 ASP 66 H 0.04 0.29 0.12 -0.55 8.40 8.31 3k6dA1 ASP 66 HA 0.02 0.11 0.85 -0.75 4.63 4.86 3k6dA1 ASP 66 HB2 0.01 0.10 -0.04 -0.04 2.71 2.74 3k6dA1 ASP 66 HB3 0.01 -0.00 0.19 -0.04 2.70 2.86 3k6dA1 ARG 67 H 0.03 0.16 0.07 -0.55 8.46 8.17 3k6dA1 ARG 67 HA 0.03 0.23 0.22 -0.75 4.34 4.08 3k6dA1 ARG 67 HB2 0.03 0.03 -0.07 -0.04 1.90 1.85 3k6dA1 ARG 67 HB3 0.02 -0.07 0.03 -0.04 1.80 1.73 3k6dA1 ARG 67 HG2 0.01 -0.03 -0.11 -0.04 1.67 1.50 3k6dA1 ARG 67 HG3 0.02 0.19 0.09 -0.04 1.67 1.93 3k6dA1 ARG 67 HD2 0.02 -0.07 -0.48 -0.04 3.22 2.66 3k6dA1 ARG 67 HD3 0.01 -0.09 -0.08 -0.04 3.22 3.02 3k6dA1 GLU 68 H 0.01 -0.02 -0.27 -0.55 8.60 7.77 3k6dA1 GLU 68 HA -0.00 0.10 0.16 -0.75 4.29 3.80 3k6dA1 GLU 68 HB2 0.00 -0.07 -0.04 -0.04 2.09 1.95 3k6dA1 GLU 68 HB3 -0.00 0.06 -0.08 -0.04 1.99 1.93 3k6dA1 GLU 68 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 3k6dA1 GLU 68 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 3k6dA1 ALA 69 H 0.00 0.01 -0.35 -0.55 8.40 7.51 3k6dA1 ALA 69 HA -0.01 0.07 0.68 -0.75 4.34 4.33 3k6dA1 ALA 69 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 3k6dA1 ILE 70 H -0.00 0.37 0.03 -0.55 8.25 8.10 3k6dA1 ILE 70 HA -0.10 0.21 0.90 -0.75 4.18 4.44 3k6dA1 ILE 70 HB -0.06 -0.08 0.12 -0.04 1.89 1.84 3k6dA1 ILE 70 HG12 -0.12 0.06 -0.00 -0.04 1.49 1.38 3k6dA1 ILE 70 HG13 -0.04 -0.08 -0.38 -0.04 1.21 0.67 3k6dA1 ILE 70 HG23 -0.74 -0.04 -0.07 -0.04 0.93 0.03 3k6dA1 ILE 70 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 3k6dA1 PRO 71 HA -0.00 0.11 0.73 -0.51 4.44 4.77 3k6dA1 PRO 71 HB2 -0.02 -0.05 0.09 -0.04 2.28 2.27 3k6dA1 PRO 71 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 3k6dA1 PRO 71 HG2 -0.05 -0.02 0.06 -0.04 2.03 1.98 3k6dA1 PRO 71 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 3k6dA1 PRO 71 HD2 -0.11 0.06 0.24 -0.04 3.68 3.83 3k6dA1 PRO 71 HD3 -0.06 0.23 0.12 -0.04 3.65 3.90 3k6dA1 SER 72 H -0.23 0.27 -0.04 -0.55 8.46 7.91 3k6dA1 SER 72 HA 0.03 0.15 0.65 -0.75 4.49 4.56 3k6dA1 SER 72 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 3k6dA1 SER 72 HB3 -0.02 0.08 -0.08 -0.04 3.93 3.88 3k6dA1 TYR 73 H 0.11 0.79 0.42 -0.55 8.29 9.07 3k6dA1 TYR 73 HA -0.00 0.12 0.79 -0.75 4.56 4.71 3k6dA1 TYR 73 HB2 -0.18 -0.04 0.06 -0.04 3.06 2.85 3k6dA1 TYR 73 HB3 -0.07 0.07 0.00 -0.04 2.98 2.95 3k6dA1 TYR 73 HD2 0.10 0.11 -0.13 -0.04 7.15 7.19 3k6dA1 TYR 73 HE2 0.13 -0.01 -0.11 -0.04 6.85 6.82 3k6dA1 GLN 74 H 0.07 0.24 0.13 -0.55 8.47 8.37 3k6dA1 GLN 74 HA 0.01 0.24 1.03 -0.75 4.36 4.88 3k6dA1 GLN 74 HB2 0.01 -0.01 -0.06 -0.04 2.15 2.04 3k6dA1 GLN 74 HB3 0.02 -0.04 0.16 -0.04 2.02 2.11 3k6dA1 GLN 74 HG2 0.01 0.06 -0.17 -0.04 2.40 2.26 3k6dA1 GLN 74 HG3 0.00 0.01 -0.01 -0.04 2.39 2.36 3k6dA1 GLN 74 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 3k6dA1 GLN 74 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 3k6dA1 LEU 75 H -0.02 0.62 0.26 -0.55 8.37 8.69 3k6dA1 LEU 75 HA 0.04 0.14 0.89 -0.75 4.35 4.66 3k6dA1 LEU 75 HB2 -0.04 -0.01 -0.04 -0.04 1.64 1.51 3k6dA1 LEU 75 HB3 0.00 0.11 0.10 -0.04 1.64 1.81 3k6dA1 LEU 75 HG -0.11 0.00 -0.17 -0.04 1.64 1.33 3k6dA1 LEU 75 HD13 -0.28 -0.00 -0.22 -0.04 0.93 0.39 3k6dA1 LEU 75 HD23 0.02 -0.02 -0.35 -0.04 0.89 0.50 3k6dA1 GLN 76 H 0.09 0.51 0.31 -0.55 8.47 8.84 3k6dA1 GLN 76 HA 0.03 0.24 0.83 -0.75 4.36 4.71 3k6dA1 GLN 76 HB2 0.04 0.01 -0.03 -0.04 2.15 2.13 3k6dA1 GLN 76 HB3 0.08 0.00 -0.08 -0.04 2.02 1.98 3k6dA1 GLN 76 HG2 0.32 -0.04 -0.11 -0.04 2.40 2.53 3k6dA1 GLN 76 HG3 0.15 -0.04 -0.09 -0.04 2.39 2.38 3k6dA1 GLN 76 HE21 -0.48 0.03 -0.09 -0.04 6.97 6.40 3k6dA1 GLN 76 HE22 0.23 -0.08 -0.11 -0.04 7.69 7.68 3k6dA1 VAL 77 H 0.02 0.54 0.31 -0.55 8.24 8.56 3k6dA1 VAL 77 HA 0.03 0.38 1.10 -0.75 4.13 4.88 3k6dA1 VAL 77 HB 0.01 -0.03 -0.09 -0.04 2.12 1.97 3k6dA1 VAL 77 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 3k6dA1 VAL 77 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 3k6dA1 GLU 78 H 0.02 0.55 0.34 -0.55 8.60 8.96 3k6dA1 GLU 78 HA 0.00 0.09 0.46 -0.75 4.29 4.08 3k6dA1 GLU 78 HB2 -0.01 0.36 0.36 -0.04 2.09 2.76 3k6dA1 GLU 78 HB3 -0.01 -0.12 0.10 -0.04 1.99 1.92 3k6dA1 GLU 78 HG2 -0.00 -0.06 -0.16 -0.04 2.34 2.08 3k6dA1 GLU 78 HG3 -0.01 0.02 -0.25 -0.04 2.34 2.06 3k6dA1 THR 79 H -0.00 0.64 0.36 -0.55 8.28 8.73 3k6dA1 THR 79 HA 0.00 0.37 1.11 -0.75 4.39 5.12 3k6dA1 THR 79 HB 0.00 0.06 0.02 -0.04 4.32 4.36 3k6dA1 THR 79 HG23 0.00 0.00 -0.17 -0.04 1.22 1.02 3k6dA1 THR 80 H 0.00 0.72 0.33 -0.55 8.28 8.78 3k6dA1 THR 80 HA -0.00 0.18 0.86 -0.75 4.39 4.67 3k6dA1 THR 80 HB -0.00 -0.12 -0.28 -0.04 4.32 3.88 3k6dA1 THR 80 HG23 -0.00 -0.00 -0.39 -0.04 1.22 0.79 3k6dA1 ASP 81 H -0.00 0.50 0.13 -0.55 8.40 8.48 3k6dA1 ASP 81 HA 0.00 0.18 0.74 -0.75 4.63 4.80 3k6dA1 ASP 81 HB2 -0.00 -0.21 0.01 -0.04 2.71 2.46 3k6dA1 ASP 81 HB3 -0.00 0.03 0.14 -0.04 2.70 2.82 3k6dA1 GLU 82 H 0.00 0.19 0.11 -0.55 8.60 8.35 3k6dA1 GLU 82 HA 0.00 0.15 0.36 -0.75 4.29 4.05 3k6dA1 GLU 82 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 3k6dA1 GLU 82 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 3k6dA1 GLU 82 HG2 0.00 0.02 0.15 -0.04 2.34 2.47 3k6dA1 GLU 82 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 3k6dA1 ASN 83 H 0.00 -0.04 -0.72 -0.55 8.53 7.22 3k6dA1 ASN 83 HA 0.00 0.25 0.73 -0.75 4.76 5.00 3k6dA1 ASN 83 HB2 -0.00 -0.06 0.03 -0.04 2.88 2.81 3k6dA1 ASN 83 HB3 -0.00 0.04 0.15 -0.04 2.79 2.94 3k6dA1 ASN 83 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 3k6dA1 ASN 83 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 3k6dA1 GLY 84 H 0.00 0.68 -0.27 -0.55 8.43 8.30 3k6dA1 GLY 84 HA2 0.00 0.02 0.23 -0.51 4.01 3.76 3k6dA1 GLY 84 HA3 0.00 0.06 0.30 -0.51 4.01 3.87 3k6dA1 LYS 85 H -0.00 -0.11 -0.79 -0.55 8.42 6.96 3k6dA1 LYS 85 HA -0.01 0.11 0.58 -0.75 4.32 4.25 3k6dA1 LYS 85 HB2 -0.01 0.05 0.02 -0.04 1.87 1.89 3k6dA1 LYS 85 HB3 -0.00 -0.14 0.01 -0.04 1.79 1.61 3k6dA1 LYS 85 HG2 -0.01 0.19 -0.33 -0.04 1.46 1.26 3k6dA1 LYS 85 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 3k6dA1 LYS 85 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.62 3k6dA1 LYS 85 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.52 3k6dA1 LYS 85 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 3k6dA1 LYS 85 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.89 3k6dA1 THR 86 H -0.02 0.10 0.13 -0.55 8.28 7.95 3k6dA1 THR 86 HA -0.01 0.12 0.36 -0.75 4.39 4.10 3k6dA1 THR 86 HB -0.02 -0.02 0.04 -0.04 4.32 4.28 3k6dA1 THR 86 HG23 -0.02 0.03 -0.33 -0.04 1.22 0.86 3k6dA1 ILE 87 H -0.01 0.60 0.34 -0.55 8.25 8.64 3k6dA1 ILE 87 HA -0.01 0.16 0.90 -0.75 4.18 4.48 3k6dA1 ILE 87 HB -0.00 -0.07 0.06 -0.04 1.89 1.84 3k6dA1 ILE 87 HG12 -0.00 0.03 -0.15 -0.04 1.49 1.32 3k6dA1 ILE 87 HG13 -0.00 -0.03 -0.21 -0.04 1.21 0.93 3k6dA1 ILE 87 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.76 3k6dA1 ILE 87 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 3k6dA1 GLU 88 H -0.00 0.20 0.28 -0.55 8.60 8.53 3k6dA1 GLU 88 HA -0.00 0.19 0.78 -0.75 4.29 4.49 3k6dA1 GLU 88 HB2 -0.00 -0.00 -0.06 -0.04 2.09 1.98 3k6dA1 GLU 88 HB3 -0.00 0.10 0.02 -0.04 1.99 2.06 3k6dA1 GLU 88 HG2 -0.00 -0.10 0.05 -0.04 2.34 2.25 3k6dA1 GLU 88 HG3 -0.00 -0.12 0.12 -0.04 2.34 2.30 3k6dA1 GLY 89 H -0.01 0.16 0.10 -0.55 8.43 8.14 3k6dA1 GLY 89 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 3k6dA1 GLY 89 HA3 -0.01 0.15 0.98 -0.51 4.01 4.63 3k6dA1 PRO 90 HA -0.00 0.25 0.49 -0.51 4.44 4.67 3k6dA1 PRO 90 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 3k6dA1 PRO 90 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 3k6dA1 PRO 90 HG2 -0.00 0.01 -0.10 -0.04 2.03 1.90 3k6dA1 PRO 90 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 3k6dA1 PRO 90 HD2 -0.01 0.08 0.28 -0.04 3.68 3.98 3k6dA1 PRO 90 HD3 -0.02 0.10 0.17 -0.04 3.65 3.85 3k6dA1 VAL 91 H 0.00 0.44 0.35 -0.55 8.24 8.49 3k6dA1 VAL 91 HA 0.00 0.13 0.76 -0.75 4.13 4.27 3k6dA1 VAL 91 HB -0.00 0.06 0.09 -0.04 2.12 2.23 3k6dA1 VAL 91 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 3k6dA1 VAL 91 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 3k6dA1 ASP 92 H 0.00 0.10 0.16 -0.55 8.40 8.11 3k6dA1 ASP 92 HA 0.01 0.22 0.56 -0.75 4.63 4.66 3k6dA1 ASP 92 HB2 -0.00 -0.02 0.08 -0.04 2.71 2.72 3k6dA1 ASP 92 HB3 0.00 0.01 -0.04 -0.04 2.70 2.64 3k6dA1 LEU 93 H -0.01 0.69 0.24 -0.55 8.37 8.74 3k6dA1 LEU 93 HA -0.02 0.33 0.69 -0.75 4.35 4.59 3k6dA1 LEU 93 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.53 3k6dA1 LEU 93 HB3 -0.04 -0.12 -0.03 -0.04 1.64 1.41 3k6dA1 LEU 93 HG -0.11 -0.09 -0.37 -0.04 1.64 1.02 3k6dA1 LEU 93 HD13 -0.04 -0.01 -0.16 -0.04 0.93 0.68 3k6dA1 LEU 93 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 3k6dA1 GLU 94 H -0.02 0.20 0.02 -0.55 8.60 8.25 3k6dA1 GLU 94 HA -0.02 0.24 1.06 -0.75 4.29 4.81 3k6dA1 GLU 94 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.12 3k6dA1 GLU 94 HB3 -0.01 0.04 0.05 -0.04 1.99 2.03 3k6dA1 GLU 94 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 3k6dA1 GLU 94 HG3 -0.01 -0.04 -0.19 -0.04 2.34 2.06 3k6dA1 ILE 95 H -0.01 0.74 0.37 -0.55 8.25 8.80 3k6dA1 ILE 95 HA -0.04 0.24 0.97 -0.75 4.18 4.60 3k6dA1 ILE 95 HB -0.16 -0.08 0.09 -0.04 1.89 1.69 3k6dA1 ILE 95 HG12 -0.21 0.06 -0.16 -0.04 1.49 1.14 3k6dA1 ILE 95 HG13 -0.23 -0.02 -0.52 -0.04 1.21 0.39 3k6dA1 ILE 95 HG23 -0.08 -0.01 -0.27 -0.04 0.93 0.54 3k6dA1 ILE 95 HD13 -0.97 -0.01 -0.19 -0.04 0.88 -0.34 3k6dA1 LEU 96 H 0.03 0.74 0.35 -0.55 8.37 8.93 3k6dA1 LEU 96 HA 0.05 0.16 0.93 -0.75 4.35 4.73 3k6dA1 LEU 96 HB2 0.02 -0.04 0.02 -0.04 1.64 1.60 3k6dA1 LEU 96 HB3 0.03 -0.00 0.23 -0.04 1.64 1.86 3k6dA1 LEU 96 HG 0.03 0.02 -0.25 -0.04 1.64 1.39 3k6dA1 LEU 96 HD13 0.01 0.03 0.03 -0.04 0.93 0.96 3k6dA1 LEU 96 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3k6dA1 VAL 97 H 0.08 0.66 0.22 -0.55 8.24 8.65 3k6dA1 VAL 97 HA 0.11 0.28 0.85 -0.75 4.13 4.61 3k6dA1 VAL 97 HB 0.07 -0.00 0.20 -0.04 2.12 2.35 3k6dA1 VAL 97 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 3k6dA1 VAL 97 HG23 0.26 0.03 -0.21 -0.04 0.95 0.98 3k6dA1 ILE 98 H 0.06 0.43 0.11 -0.55 8.25 8.29 3k6dA1 ILE 98 HA 0.03 0.17 0.64 -0.75 4.18 4.27 3k6dA1 ILE 98 HB 0.02 -0.00 0.04 -0.04 1.89 1.91 3k6dA1 ILE 98 HG12 0.04 -0.00 -0.34 -0.04 1.49 1.15 3k6dA1 ILE 98 HG13 0.04 -0.09 -0.08 -0.04 1.21 1.04 3k6dA1 ILE 98 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 3k6dA1 ILE 98 HD13 0.02 0.02 -0.10 -0.04 0.88 0.79 3k6dA1 ASP 99 H 0.02 0.12 0.08 -0.55 8.40 8.07 3k6dA1 ASP 99 HA 0.02 0.07 0.21 -0.75 4.63 4.17 3k6dA1 ASP 99 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 3k6dA1 ASP 99 HB3 0.01 0.03 0.08 -0.04 2.70 2.79