============================================================================= 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 4.893 -3.290 13.216 -99.200 -91.000 PHE 35 1.000 12.415 13.790 1.487 -99.200 -91.000 PHE 50 1.000 14.103 0.374 8.927 -99.200 -91.000 TYR 73 0.840 17.925 -2.402 10.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6iA1 SER 1 HA 0.01 -0.04 0.20 -0.75 4.49 3.90 3k6iA1 SER 1 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 3k6iA1 SER 1 HB3 0.01 0.01 0.07 -0.04 3.93 3.97 3k6iA1 ILE 2 H 0.02 0.17 0.14 -0.55 8.25 8.04 3k6iA1 ILE 2 HA 0.07 0.26 0.97 -0.75 4.18 4.73 3k6iA1 ILE 2 HB 0.05 -0.06 -0.01 -0.04 1.89 1.83 3k6iA1 ILE 2 HG12 0.06 0.06 -0.19 -0.04 1.49 1.37 3k6iA1 ILE 2 HG13 0.02 -0.08 -0.32 -0.04 1.21 0.79 3k6iA1 ILE 2 HG23 0.14 -0.01 -0.40 -0.04 0.93 0.62 3k6iA1 ILE 2 HD13 0.06 -0.01 -0.32 -0.04 0.88 0.57 3k6iA1 LEU 3 H 0.07 0.82 0.24 -0.55 8.37 8.95 3k6iA1 LEU 3 HA 0.02 0.14 0.88 -0.75 4.35 4.63 3k6iA1 LEU 3 HB2 0.02 0.00 -0.01 -0.04 1.64 1.61 3k6iA1 LEU 3 HB3 0.03 0.03 0.18 -0.04 1.64 1.85 3k6iA1 LEU 3 HG 0.01 -0.03 -0.29 -0.04 1.64 1.29 3k6iA1 LEU 3 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 3k6iA1 LEU 3 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 3k6iA1 ALA 4 H 0.01 0.24 0.07 -0.55 8.40 8.19 3k6iA1 ALA 4 HA -0.02 0.11 0.85 -0.75 4.34 4.53 3k6iA1 ALA 4 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.31 3k6iA1 THR 5 H -0.03 0.23 0.12 -0.55 8.28 8.06 3k6iA1 THR 5 HA -0.01 0.15 0.84 -0.75 4.39 4.62 3k6iA1 THR 5 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 3k6iA1 THR 5 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 3k6iA1 PRO 6 HA -0.03 0.13 0.52 -0.51 4.44 4.55 3k6iA1 PRO 6 HB2 -0.01 -0.00 -0.02 -0.04 2.28 2.20 3k6iA1 PRO 6 HB3 -0.01 0.00 0.05 -0.04 2.02 2.01 3k6iA1 PRO 6 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3k6iA1 PRO 6 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.07 3k6iA1 PRO 6 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 3k6iA1 PRO 6 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 3k6iA1 ILE 7 H -0.04 0.64 0.40 -0.55 8.25 8.69 3k6iA1 ILE 7 HA -0.02 0.15 0.89 -0.75 4.18 4.45 3k6iA1 ILE 7 HB -0.09 -0.05 0.15 -0.04 1.89 1.86 3k6iA1 ILE 7 HG12 -0.04 0.06 -0.02 -0.04 1.49 1.45 3k6iA1 ILE 7 HG13 -0.06 0.17 -0.15 -0.04 1.21 1.14 3k6iA1 ILE 7 HG23 -0.03 0.02 -0.21 -0.04 0.93 0.67 3k6iA1 ILE 7 HD13 -0.09 -0.05 -0.20 -0.04 0.88 0.49 3k6iA1 LEU 8 H -0.00 0.26 0.22 -0.55 8.37 8.31 3k6iA1 LEU 8 HA 0.02 0.25 0.95 -0.75 4.35 4.82 3k6iA1 LEU 8 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 3k6iA1 LEU 8 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 3k6iA1 LEU 8 HG 0.00 0.00 -0.14 -0.04 1.64 1.46 3k6iA1 LEU 8 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3k6iA1 LEU 8 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 3k6iA1 ILE 9 H 0.05 0.66 0.32 -0.55 8.25 8.73 3k6iA1 ILE 9 HA 0.05 0.24 0.98 -0.75 4.18 4.70 3k6iA1 ILE 9 HB 0.12 -0.07 0.02 -0.04 1.89 1.91 3k6iA1 ILE 9 HG12 0.08 0.11 -0.17 -0.04 1.49 1.46 3k6iA1 ILE 9 HG13 0.05 -0.09 -0.46 -0.04 1.21 0.67 3k6iA1 ILE 9 HG23 0.11 0.06 -0.08 -0.04 0.93 0.98 3k6iA1 ILE 9 HD13 0.21 -0.02 -0.16 -0.04 0.88 0.87 3k6iA1 PRO 10 HA 0.04 0.07 0.60 -0.51 4.44 4.64 3k6iA1 PRO 10 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 3k6iA1 PRO 10 HB3 0.03 0.04 0.07 -0.04 2.02 2.13 3k6iA1 PRO 10 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 3k6iA1 PRO 10 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 3k6iA1 PRO 10 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 3k6iA1 PRO 10 HD3 0.03 0.22 0.17 -0.04 3.65 4.03 3k6iA1 GLU 11 H 0.04 0.53 0.40 -0.55 8.60 9.03 3k6iA1 GLU 11 HA 0.06 0.05 0.58 -0.75 4.29 4.23 3k6iA1 GLU 11 HB2 0.04 0.11 0.17 -0.04 2.09 2.38 3k6iA1 GLU 11 HB3 0.03 -0.11 0.26 -0.04 1.99 2.14 3k6iA1 GLU 11 HG2 0.03 0.04 -0.13 -0.04 2.34 2.24 3k6iA1 GLU 11 HG3 0.04 0.10 0.24 -0.04 2.34 2.67 3k6iA1 ASN 12 H 0.05 0.39 0.38 -0.55 8.53 8.81 3k6iA1 ASN 12 HA 0.05 -0.04 0.32 -0.75 4.76 4.34 3k6iA1 ASN 12 HB2 0.03 -0.12 -0.18 -0.04 2.88 2.57 3k6iA1 ASN 12 HB3 0.04 0.10 -0.02 -0.04 2.79 2.87 3k6iA1 ASN 12 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3k6iA1 ASN 12 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.70 3k6iA1 GLN 13 H 0.12 -0.02 -0.04 -0.55 8.47 7.98 3k6iA1 GLN 13 HA 0.07 0.02 0.38 -0.75 4.36 4.07 3k6iA1 GLN 13 HB2 0.32 -0.13 0.01 -0.04 2.15 2.31 3k6iA1 GLN 13 HB3 0.09 0.23 -0.08 -0.04 2.02 2.22 3k6iA1 GLN 13 HG2 0.06 -0.03 0.02 -0.04 2.40 2.40 3k6iA1 GLN 13 HG3 0.10 0.21 0.01 -0.04 2.39 2.67 3k6iA1 GLN 13 HE21 0.05 0.01 0.01 -0.04 6.97 6.99 3k6iA1 GLN 13 HE22 0.03 -0.03 0.04 -0.04 7.69 7.69 3k6iA1 ARG 14 H 0.02 0.05 0.16 -0.55 8.46 8.14 3k6iA1 ARG 14 HA 0.07 0.08 0.67 -0.75 4.34 4.39 3k6iA1 ARG 14 HB2 -0.04 -0.06 0.08 -0.04 1.90 1.85 3k6iA1 ARG 14 HB3 -0.03 0.16 0.04 -0.04 1.80 1.93 3k6iA1 ARG 14 HG2 0.01 -0.01 0.07 -0.04 1.67 1.70 3k6iA1 ARG 14 HG3 0.01 -0.00 0.07 -0.04 1.67 1.71 3k6iA1 ARG 14 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 3k6iA1 ARG 14 HD3 -0.01 0.04 0.03 -0.04 3.22 3.23 3k6iA1 PRO 15 HA -0.91 0.34 0.43 -0.51 4.44 3.79 3k6iA1 PRO 15 HB2 -0.01 -0.06 0.12 -0.04 2.28 2.28 3k6iA1 PRO 15 HB3 0.31 0.03 -0.02 -0.04 2.02 2.30 3k6iA1 PRO 15 HG2 0.02 0.01 0.04 -0.04 2.03 2.07 3k6iA1 PRO 15 HG3 0.13 0.02 0.06 -0.04 2.03 2.19 3k6iA1 PRO 15 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 3k6iA1 PRO 15 HD3 0.12 0.13 0.18 -0.04 3.65 4.04 3k6iA1 PRO 16 HA -0.07 -0.00 0.27 -0.51 4.44 4.13 3k6iA1 PRO 16 HB2 -0.07 0.11 -0.05 -0.04 2.28 2.23 3k6iA1 PRO 16 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.98 3k6iA1 PRO 16 HG2 -0.07 0.01 0.06 -0.04 2.03 1.99 3k6iA1 PRO 16 HG3 -0.06 0.00 0.02 -0.04 2.03 1.95 3k6iA1 PRO 16 HD2 -0.16 0.06 0.15 -0.04 3.68 3.69 3k6iA1 PRO 16 HD3 -0.11 0.19 0.63 -0.04 3.65 4.31 3k6iA1 PHE 17 H 0.11 0.16 0.16 -0.55 8.34 8.22 3k6iA1 PHE 17 HA -0.02 0.13 0.48 -0.75 4.62 4.46 3k6iA1 PHE 17 HB2 -0.03 -0.02 0.00 -0.04 3.15 3.06 3k6iA1 PHE 17 HB3 -0.03 0.04 -0.05 -0.04 3.06 2.98 3k6iA1 PHE 17 HD2 -0.03 -0.00 -0.16 -0.04 7.28 7.05 3k6iA1 PHE 17 HE2 -0.02 -0.00 -0.31 -0.04 7.38 7.00 3k6iA1 PHE 17 HZ -0.01 0.07 -0.47 -0.04 7.32 6.87 3k6iA1 PRO 18 HA 0.24 0.23 0.48 -0.51 4.44 4.88 3k6iA1 PRO 18 HB2 0.05 -0.03 -0.15 -0.04 2.28 2.11 3k6iA1 PRO 18 HB3 0.05 0.03 -0.04 -0.04 2.02 2.02 3k6iA1 PRO 18 HG2 0.03 -0.01 -0.02 -0.04 2.03 1.99 3k6iA1 PRO 18 HG3 0.03 -0.01 0.01 -0.04 2.03 2.02 3k6iA1 PRO 18 HD2 0.04 0.09 0.35 -0.04 3.68 4.12 3k6iA1 PRO 18 HD3 0.05 0.08 0.17 -0.04 3.65 3.91 3k6iA1 ARG 19 H 0.16 0.57 0.32 -0.55 8.46 8.96 3k6iA1 ARG 19 HA -0.01 0.16 0.94 -0.75 4.34 4.68 3k6iA1 ARG 19 HB2 0.10 -0.06 0.11 -0.04 1.90 2.01 3k6iA1 ARG 19 HB3 0.00 0.09 -0.02 -0.04 1.80 1.84 3k6iA1 ARG 19 HG2 -0.16 0.01 0.04 -0.04 1.67 1.51 3k6iA1 ARG 19 HG3 -0.37 0.06 -0.06 -0.04 1.67 1.26 3k6iA1 ARG 19 HD2 -0.13 -0.09 -0.07 -0.04 3.22 2.89 3k6iA1 ARG 19 HD3 -0.10 -0.05 -0.01 -0.04 3.22 3.02 3k6iA1 SER 20 H 0.00 0.14 0.14 -0.55 8.46 8.19 3k6iA1 SER 20 HA 0.02 0.14 0.78 -0.75 4.49 4.67 3k6iA1 SER 20 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 3k6iA1 SER 20 HB3 -0.00 0.02 0.05 -0.04 3.93 3.95 3k6iA1 VAL 21 H 0.02 0.67 0.49 -0.55 8.24 8.86 3k6iA1 VAL 21 HA 0.02 0.21 0.97 -0.75 4.13 4.57 3k6iA1 VAL 21 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 3k6iA1 VAL 21 HG13 0.09 0.03 -0.21 -0.04 0.97 0.84 3k6iA1 VAL 21 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.70 3k6iA1 GLY 22 H -0.02 0.31 0.38 -0.55 8.43 8.56 3k6iA1 GLY 22 HA2 -0.03 0.09 0.36 -0.51 4.01 3.92 3k6iA1 GLY 22 HA3 -0.04 0.10 0.46 -0.51 4.01 4.02 3k6iA1 LYS 23 H -0.05 0.31 0.16 -0.55 8.42 8.28 3k6iA1 LYS 23 HA -0.12 0.22 0.84 -0.75 4.32 4.51 3k6iA1 LYS 23 HB2 -0.05 -0.02 -0.25 -0.04 1.87 1.51 3k6iA1 LYS 23 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 3k6iA1 LYS 23 HG2 -0.07 0.08 -0.33 -0.04 1.46 1.10 3k6iA1 LYS 23 HG3 -0.10 0.01 -0.21 -0.04 1.46 1.12 3k6iA1 LYS 23 HD2 -0.03 -0.08 -0.07 -0.04 1.69 1.48 3k6iA1 LYS 23 HD3 -0.02 -0.06 -0.09 -0.04 1.68 1.47 3k6iA1 LYS 23 HE2 0.00 -0.05 -0.06 -0.04 2.99 2.84 3k6iA1 LYS 23 HE3 -0.01 0.38 0.07 -0.04 2.99 3.39 3k6iA1 VAL 24 H -0.27 0.56 0.28 -0.55 8.24 8.26 3k6iA1 VAL 24 HA -0.08 0.22 0.95 -0.75 4.13 4.47 3k6iA1 VAL 24 HB -0.57 -0.02 0.05 -0.04 2.12 1.54 3k6iA1 VAL 24 HG13 0.08 -0.00 -0.25 -0.04 0.97 0.75 3k6iA1 VAL 24 HG23 -0.13 -0.02 -0.07 -0.04 0.95 0.70 3k6iA1 ILE 25 H 0.04 0.54 0.25 -0.55 8.25 8.54 3k6iA1 ILE 25 HA 0.16 0.20 0.90 -0.75 4.18 4.68 3k6iA1 ILE 25 HB 0.04 -0.05 0.04 -0.04 1.89 1.88 3k6iA1 ILE 25 HG12 0.02 0.07 -0.22 -0.04 1.49 1.32 3k6iA1 ILE 25 HG13 -0.00 -0.01 -0.45 -0.04 1.21 0.70 3k6iA1 ILE 25 HG23 0.06 -0.00 -0.27 -0.04 0.93 0.67 3k6iA1 ILE 25 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 3k6iA1 ARG 26 H 0.26 0.22 0.07 -0.55 8.46 8.45 3k6iA1 ARG 26 HA 0.07 0.22 0.94 -0.75 4.34 4.83 3k6iA1 ARG 26 HB2 -0.10 -0.05 -0.07 -0.04 1.90 1.64 3k6iA1 ARG 26 HB3 -0.04 0.03 0.01 -0.04 1.80 1.76 3k6iA1 ARG 26 HG2 -0.04 -0.18 -0.15 -0.04 1.67 1.26 3k6iA1 ARG 26 HG3 -0.03 0.18 0.04 -0.04 1.67 1.82 3k6iA1 ARG 26 HD2 -0.18 -0.10 -0.12 -0.04 3.22 2.77 3k6iA1 ARG 26 HD3 -0.20 0.16 -0.06 -0.04 3.22 3.08 3k6iA1 SER 27 H 0.02 0.82 0.28 -0.55 8.46 9.04 3k6iA1 SER 27 HA 0.02 0.02 0.25 -0.75 4.49 4.02 3k6iA1 SER 27 HB2 0.01 -0.05 0.06 -0.04 3.95 3.92 3k6iA1 SER 27 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 3k6iA1 GLU 28 H -0.01 0.14 -0.21 -0.55 8.60 7.98 3k6iA1 GLU 28 HA -0.00 0.11 0.59 -0.75 4.29 4.23 3k6iA1 GLU 28 HB2 -0.03 0.06 -0.03 -0.04 2.09 2.05 3k6iA1 GLU 28 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 3k6iA1 GLU 28 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 3k6iA1 GLU 28 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 3k6iA1 GLY 29 H 0.01 0.43 -0.46 -0.55 8.43 7.85 3k6iA1 GLY 29 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 3k6iA1 GLY 29 HA3 0.00 0.09 0.54 -0.51 4.01 4.13 3k6iA1 THR 30 H 0.00 0.33 -0.04 -0.55 8.28 8.02 3k6iA1 THR 30 HA -0.10 0.25 0.70 -0.75 4.39 4.49 3k6iA1 THR 30 HB -0.09 0.10 0.03 -0.04 4.32 4.33 3k6iA1 THR 30 HG23 0.04 -0.04 0.25 -0.04 1.22 1.43 3k6iA1 GLU 31 H -0.03 0.31 -0.08 -0.55 8.60 8.26 3k6iA1 GLU 31 HA -0.01 0.08 0.08 -0.75 4.29 3.69 3k6iA1 GLU 31 HB2 -0.01 0.06 0.19 -0.04 2.09 2.30 3k6iA1 GLU 31 HB3 -0.01 0.05 0.10 -0.04 1.99 2.08 3k6iA1 GLU 31 HG2 -0.01 -0.01 -0.12 -0.04 2.34 2.17 3k6iA1 GLU 31 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.33 3k6iA1 GLY 32 H -0.01 0.15 0.03 -0.55 8.43 8.05 3k6iA1 GLY 32 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 3k6iA1 GLY 32 HA3 -0.02 0.06 0.40 -0.51 4.01 3.94 3k6iA1 ALA 33 H -0.04 0.15 -0.23 -0.55 8.40 7.74 3k6iA1 ALA 33 HA -0.06 0.19 0.90 -0.75 4.34 4.61 3k6iA1 ALA 33 HB3 -0.11 0.00 -0.14 -0.04 1.41 1.12 3k6iA1 LYS 34 H -0.09 0.63 0.25 -0.55 8.42 8.66 3k6iA1 LYS 34 HA -0.02 0.25 0.95 -0.75 4.32 4.74 3k6iA1 LYS 34 HB2 -0.02 -0.05 -0.00 -0.04 1.87 1.77 3k6iA1 LYS 34 HB3 0.02 0.12 -0.07 -0.04 1.79 1.83 3k6iA1 LYS 34 HG2 0.01 -0.03 -0.10 -0.04 1.46 1.30 3k6iA1 LYS 34 HG3 -0.01 -0.09 -0.48 -0.04 1.46 0.84 3k6iA1 LYS 34 HD2 -0.00 0.06 -0.13 -0.04 1.69 1.58 3k6iA1 LYS 34 HD3 0.01 -0.00 -0.07 -0.04 1.68 1.58 3k6iA1 LYS 34 HE2 0.00 -0.07 -0.05 -0.04 2.99 2.83 3k6iA1 LYS 34 HE3 0.00 0.09 -0.01 -0.04 2.99 3.03 3k6iA1 PHE 35 H 0.11 0.61 0.31 -0.55 8.34 8.82 3k6iA1 PHE 35 HA 0.00 0.22 0.89 -0.75 4.62 4.98 3k6iA1 PHE 35 HB2 0.01 0.01 -0.01 -0.04 3.15 3.11 3k6iA1 PHE 35 HB3 0.00 -0.05 -0.16 -0.04 3.06 2.81 3k6iA1 PHE 35 HD2 0.00 0.06 -0.19 -0.04 7.28 7.10 3k6iA1 PHE 35 HE2 0.00 0.01 -0.33 -0.04 7.38 7.03 3k6iA1 PHE 35 HZ -0.00 -0.17 -0.26 -0.04 7.32 6.85 3k6iA1 ARG 36 H 0.17 0.66 0.33 -0.55 8.46 9.07 3k6iA1 ARG 36 HA 0.08 0.09 0.69 -0.75 4.34 4.44 3k6iA1 ARG 36 HB2 0.04 0.05 -0.22 -0.04 1.90 1.74 3k6iA1 ARG 36 HB3 0.05 -0.05 -0.06 -0.04 1.80 1.70 3k6iA1 ARG 36 HG2 0.04 -0.02 -0.30 -0.04 1.67 1.34 3k6iA1 ARG 36 HG3 0.04 0.02 0.01 -0.04 1.67 1.70 3k6iA1 ARG 36 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 3k6iA1 ARG 36 HD3 0.02 0.02 -0.09 -0.04 3.22 3.13 3k6iA1 LEU 37 H 0.05 0.20 0.16 -0.55 8.37 8.24 3k6iA1 LEU 37 HA 0.04 0.36 1.03 -0.75 4.35 5.03 3k6iA1 LEU 37 HB2 0.03 -0.05 -0.15 -0.04 1.64 1.43 3k6iA1 LEU 37 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 3k6iA1 LEU 37 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 3k6iA1 LEU 37 HD13 -0.02 0.05 -0.15 -0.04 0.93 0.77 3k6iA1 LEU 37 HD23 0.03 0.02 -0.40 -0.04 0.89 0.50 3k6iA1 SER 38 H 0.03 0.62 0.38 -0.55 8.46 8.95 3k6iA1 SER 38 HA 0.04 0.06 0.69 -0.75 4.49 4.53 3k6iA1 SER 38 HB2 0.03 -0.08 0.12 -0.04 3.95 3.98 3k6iA1 SER 38 HB3 0.03 0.11 -0.12 -0.04 3.93 3.91 3k6iA1 GLY 39 H 0.04 0.07 0.21 -0.55 8.43 8.21 3k6iA1 GLY 39 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 3k6iA1 GLY 39 HA3 0.06 0.30 0.91 -0.51 4.01 4.77 3k6iA1 LYS 40 H 0.07 0.21 0.15 -0.55 8.42 8.29 3k6iA1 LYS 40 HA 0.09 0.14 0.38 -0.75 4.32 4.17 3k6iA1 LYS 40 HB2 0.09 -0.04 0.18 -0.04 1.87 2.06 3k6iA1 LYS 40 HB3 0.10 0.18 0.03 -0.04 1.79 2.06 3k6iA1 LYS 40 HG2 0.04 -0.13 0.07 -0.04 1.46 1.40 3k6iA1 LYS 40 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 3k6iA1 LYS 40 HD2 0.05 0.82 -0.07 -0.04 1.69 2.44 3k6iA1 LYS 40 HD3 0.04 -0.26 -0.16 -0.04 1.68 1.26 3k6iA1 LYS 40 HE2 0.02 -0.07 0.00 -0.04 2.99 2.91 3k6iA1 LYS 40 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 3k6iA1 GLY 41 H 0.12 0.56 0.04 -0.55 8.43 8.60 3k6iA1 GLY 41 HA2 0.12 0.12 0.43 -0.51 4.01 4.16 3k6iA1 GLY 41 HA3 0.26 0.10 0.73 -0.51 4.01 4.60 3k6iA1 VAL 42 H 0.09 0.40 -0.01 -0.55 8.24 8.17 3k6iA1 VAL 42 HA 0.04 0.17 0.95 -0.75 4.13 4.54 3k6iA1 VAL 42 HB 0.06 -0.21 -0.02 -0.04 2.12 1.91 3k6iA1 VAL 42 HG13 0.05 0.07 -0.16 -0.04 0.97 0.88 3k6iA1 VAL 42 HG23 0.12 0.03 -0.45 -0.04 0.95 0.61 3k6iA1 ASP 43 H 0.04 0.12 0.27 -0.55 8.40 8.29 3k6iA1 ASP 43 HA 0.02 0.23 0.92 -0.75 4.63 5.04 3k6iA1 ASP 43 HB2 0.02 0.03 0.20 -0.04 2.71 2.92 3k6iA1 ASP 43 HB3 0.02 0.07 0.08 -0.04 2.70 2.84 3k6iA1 GLN 44 H 0.05 0.30 0.04 -0.55 8.47 8.32 3k6iA1 GLN 44 HA 0.02 0.19 0.75 -0.75 4.36 4.57 3k6iA1 GLN 44 HB2 0.05 -0.08 -0.35 -0.04 2.15 1.72 3k6iA1 GLN 44 HB3 0.03 0.07 -0.01 -0.04 2.02 2.07 3k6iA1 GLN 44 HG2 0.02 0.09 -0.04 -0.04 2.40 2.43 3k6iA1 GLN 44 HG3 0.03 -0.10 -0.37 -0.04 2.39 1.91 3k6iA1 GLN 44 HE21 0.02 0.05 -0.04 -0.04 6.97 6.97 3k6iA1 GLN 44 HE22 0.03 -0.05 -0.07 -0.04 7.69 7.55 3k6iA1 ASP 45 H 0.02 0.14 0.06 -0.55 8.40 8.08 3k6iA1 ASP 45 HA 0.02 -0.11 0.20 -0.75 4.63 3.99 3k6iA1 ASP 45 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 3k6iA1 ASP 45 HB3 0.02 0.06 0.02 -0.04 2.70 2.76 3k6iA1 PRO 46 HA 0.02 -0.03 0.39 -0.51 4.44 4.32 3k6iA1 PRO 46 HB2 0.02 0.12 -0.04 -0.04 2.28 2.34 3k6iA1 PRO 46 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3k6iA1 PRO 46 HG2 0.18 -0.03 0.14 -0.04 2.03 2.29 3k6iA1 PRO 46 HG3 0.17 0.06 0.06 -0.04 2.03 2.28 3k6iA1 PRO 46 HD2 0.15 0.07 0.34 -0.04 3.68 4.19 3k6iA1 PRO 46 HD3 0.07 0.11 0.12 -0.04 3.65 3.91 3k6iA1 LYS 47 H 0.00 0.08 0.01 -0.55 8.42 7.96 3k6iA1 LYS 47 HA 0.01 0.11 0.21 -0.75 4.32 3.90 3k6iA1 LYS 47 HB2 -0.01 -0.04 -0.03 -0.04 1.87 1.76 3k6iA1 LYS 47 HB3 -0.00 0.14 -0.02 -0.04 1.79 1.87 3k6iA1 LYS 47 HG2 0.02 -0.04 -0.63 -0.04 1.46 0.77 3k6iA1 LYS 47 HG3 0.01 -0.18 -0.43 -0.04 1.46 0.82 3k6iA1 LYS 47 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 3k6iA1 LYS 47 HD3 0.00 0.06 -0.07 -0.04 1.68 1.63 3k6iA1 LYS 47 HE2 0.01 0.24 -0.13 -0.04 2.99 3.07 3k6iA1 LYS 47 HE3 0.01 -0.12 -0.08 -0.04 2.99 2.76 3k6iA1 GLY 48 H -0.01 0.48 0.19 -0.55 8.43 8.54 3k6iA1 GLY 48 HA2 -0.04 0.03 0.32 -0.51 4.01 3.82 3k6iA1 GLY 48 HA3 -0.05 0.03 0.22 -0.51 4.01 3.70 3k6iA1 ILE 49 H -0.15 0.32 -0.20 -0.55 8.25 7.68 3k6iA1 ILE 49 HA -0.36 0.04 0.60 -0.75 4.18 3.71 3k6iA1 ILE 49 HB -0.64 0.11 0.15 -0.04 1.89 1.46 3k6iA1 ILE 49 HG12 -0.12 0.12 -0.22 -0.04 1.49 1.22 3k6iA1 ILE 49 HG13 -0.15 -0.06 -0.04 -0.04 1.21 0.92 3k6iA1 ILE 49 HG23 -1.07 -0.03 -0.06 -0.04 0.93 -0.27 3k6iA1 ILE 49 HD13 -0.16 -0.01 -0.22 -0.04 0.88 0.46 3k6iA1 PHE 50 H -0.13 0.44 0.17 -0.55 8.34 8.27 3k6iA1 PHE 50 HA -0.08 0.39 1.07 -0.75 4.62 5.24 3k6iA1 PHE 50 HB2 -0.10 -0.08 -0.13 -0.04 3.15 2.81 3k6iA1 PHE 50 HB3 -0.08 0.01 -0.05 -0.04 3.06 2.91 3k6iA1 PHE 50 HD2 -0.20 0.07 -0.14 -0.04 7.28 6.97 3k6iA1 PHE 50 HE2 -1.05 0.00 -0.12 -0.04 7.38 6.17 3k6iA1 PHE 50 HZ -0.51 -0.01 -0.16 -0.04 7.32 6.61 3k6iA1 ARG 51 H 0.11 0.57 0.30 -0.55 8.46 8.88 3k6iA1 ARG 51 HA 0.04 0.13 0.76 -0.75 4.34 4.53 3k6iA1 ARG 51 HB2 0.02 -0.06 -0.13 -0.04 1.90 1.70 3k6iA1 ARG 51 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 3k6iA1 ARG 51 HG2 0.00 0.05 -0.18 -0.04 1.67 1.50 3k6iA1 ARG 51 HG3 -0.01 0.00 -0.55 -0.04 1.67 1.07 3k6iA1 ARG 51 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.06 3k6iA1 ARG 51 HD3 -0.01 0.06 -0.16 -0.04 3.22 3.07 3k6iA1 ILE 52 H 0.03 0.22 0.12 -0.55 8.25 8.07 3k6iA1 ILE 52 HA -0.03 0.39 0.90 -0.75 4.18 4.68 3k6iA1 ILE 52 HB -0.03 -0.02 -0.23 -0.04 1.89 1.57 3k6iA1 ILE 52 HG12 -0.17 0.07 -0.27 -0.04 1.49 1.07 3k6iA1 ILE 52 HG13 -0.17 0.13 -0.43 -0.04 1.21 0.71 3k6iA1 ILE 52 HG23 0.06 -0.02 -0.35 -0.04 0.93 0.58 3k6iA1 ILE 52 HD13 -0.32 -0.01 -0.16 -0.04 0.88 0.35 3k6iA1 ASN 53 H -0.03 0.61 0.12 -0.55 8.53 8.68 3k6iA1 ASN 53 HA 0.03 0.13 0.75 -0.75 4.76 4.91 3k6iA1 ASN 53 HB2 0.00 0.15 0.11 -0.04 2.88 3.11 3k6iA1 ASN 53 HB3 -0.00 -0.21 0.20 -0.04 2.79 2.73 3k6iA1 ASN 53 HD21 0.02 0.03 0.05 -0.04 7.03 7.10 3k6iA1 ASN 53 HD22 0.02 0.10 0.04 -0.04 7.74 7.86 3k6iA1 GLU 54 H 0.06 0.19 0.20 -0.55 8.60 8.52 3k6iA1 GLU 54 HA 0.19 0.18 0.34 -0.75 4.29 4.24 3k6iA1 GLU 54 HB2 0.06 -0.06 0.15 -0.04 2.09 2.19 3k6iA1 GLU 54 HB3 0.06 0.01 0.11 -0.04 1.99 2.14 3k6iA1 GLU 54 HG2 0.07 0.27 0.11 -0.04 2.34 2.74 3k6iA1 GLU 54 HG3 0.05 -0.03 0.16 -0.04 2.34 2.48 3k6iA1 ILE 55 H 0.09 -0.02 -0.15 -0.55 8.25 7.62 3k6iA1 ILE 55 HA 0.09 0.24 0.67 -0.75 4.18 4.43 3k6iA1 ILE 55 HB 0.05 -0.09 0.11 -0.04 1.89 1.92 3k6iA1 ILE 55 HG12 0.03 0.08 0.03 -0.04 1.49 1.59 3k6iA1 ILE 55 HG13 0.04 -0.10 0.01 -0.04 1.21 1.12 3k6iA1 ILE 55 HG23 0.05 0.03 -0.11 -0.04 0.93 0.85 3k6iA1 ILE 55 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 3k6iA1 SER 56 H 0.08 -0.06 -0.04 -0.55 8.46 7.90 3k6iA1 SER 56 HA 0.09 0.24 0.51 -0.75 4.49 4.58 3k6iA1 SER 56 HB2 0.02 0.08 0.11 -0.04 3.95 4.11 3k6iA1 SER 56 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 3k6iA1 GLY 57 H 0.01 0.38 -0.15 -0.55 8.43 8.13 3k6iA1 GLY 57 HA2 -0.96 0.02 0.25 -0.51 4.01 2.81 3k6iA1 GLY 57 HA3 -0.71 0.36 0.54 -0.51 4.01 3.69 3k6iA1 ASP 58 H -0.08 -0.07 -0.30 -0.55 8.40 7.40 3k6iA1 ASP 58 HA -0.08 0.21 0.64 -0.75 4.63 4.65 3k6iA1 ASP 58 HB2 -0.03 0.02 0.06 -0.04 2.71 2.73 3k6iA1 ASP 58 HB3 -0.03 -0.14 0.09 -0.04 2.70 2.59 3k6iA1 VAL 59 H -0.06 0.71 0.40 -0.55 8.24 8.73 3k6iA1 VAL 59 HA -0.03 0.30 0.95 -0.75 4.13 4.60 3k6iA1 VAL 59 HB -0.05 -0.09 -0.00 -0.04 2.12 1.93 3k6iA1 VAL 59 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.74 3k6iA1 VAL 59 HG23 -0.11 0.02 -0.14 -0.04 0.95 0.67 3k6iA1 SER 60 H 0.05 0.58 0.33 -0.55 8.46 8.87 3k6iA1 SER 60 HA 0.06 0.25 1.11 -0.75 4.49 5.16 3k6iA1 SER 60 HB2 0.05 0.05 -0.14 -0.04 3.95 3.87 3k6iA1 SER 60 HB3 0.03 -0.06 -0.29 -0.04 3.93 3.57 3k6iA1 VAL 61 H 0.10 0.60 0.36 -0.55 8.24 8.76 3k6iA1 VAL 61 HA -0.11 0.38 1.07 -0.75 4.13 4.71 3k6iA1 VAL 61 HB 0.23 -0.04 -0.04 -0.04 2.12 2.23 3k6iA1 VAL 61 HG13 0.20 0.03 -0.02 -0.04 0.97 1.14 3k6iA1 VAL 61 HG23 -0.31 -0.03 0.04 -0.04 0.95 0.60 3k6iA1 THR 62 H -0.29 0.43 0.32 -0.55 8.28 8.19 3k6iA1 THR 62 HA 0.00 0.05 0.64 -0.75 4.39 4.33 3k6iA1 THR 62 HB -0.10 -0.07 0.11 -0.04 4.32 4.23 3k6iA1 THR 62 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.90 3k6iA1 ARG 63 H -0.46 0.23 0.06 -0.55 8.46 7.74 3k6iA1 ARG 63 HA -1.43 0.11 0.54 -0.75 4.34 2.80 3k6iA1 ARG 63 HB2 -0.36 0.02 0.11 -0.04 1.90 1.63 3k6iA1 ARG 63 HB3 -0.34 0.09 -0.20 -0.04 1.80 1.31 3k6iA1 ARG 63 HG2 -0.30 -0.08 -0.13 -0.04 1.67 1.11 3k6iA1 ARG 63 HG3 -0.29 0.10 -0.29 -0.04 1.67 1.15 3k6iA1 ARG 63 HD2 -0.16 0.05 -0.03 -0.04 3.22 3.04 3k6iA1 ARG 63 HD3 -0.17 -0.02 -0.07 -0.04 3.22 2.93 3k6iA1 PRO 64 HA 0.01 0.03 0.58 -0.51 4.44 4.55 3k6iA1 PRO 64 HB2 -0.03 -0.07 -0.07 -0.04 2.28 2.07 3k6iA1 PRO 64 HB3 0.07 0.08 0.02 -0.04 2.02 2.15 3k6iA1 PRO 64 HG2 -0.00 -0.02 0.03 -0.04 2.03 2.00 3k6iA1 PRO 64 HG3 0.18 0.26 0.00 -0.04 2.03 2.43 3k6iA1 PRO 64 HD2 -0.26 0.06 0.17 -0.04 3.68 3.61 3k6iA1 PRO 64 HD3 -0.65 0.12 0.15 -0.04 3.65 3.23 3k6iA1 LEU 65 H 0.03 0.07 0.26 -0.55 8.37 8.19 3k6iA1 LEU 65 HA 0.00 0.20 0.87 -0.75 4.35 4.68 3k6iA1 LEU 65 HB2 0.09 -0.02 0.06 -0.04 1.64 1.73 3k6iA1 LEU 65 HB3 0.15 0.07 -0.09 -0.04 1.64 1.73 3k6iA1 LEU 65 HG -0.00 0.05 -0.09 -0.04 1.64 1.56 3k6iA1 LEU 65 HD13 0.21 0.01 -0.12 -0.04 0.93 0.99 3k6iA1 LEU 65 HD23 -0.14 0.04 -0.16 -0.04 0.89 0.58 3k6iA1 ASP 66 H 0.04 0.25 0.11 -0.55 8.40 8.26 3k6iA1 ASP 66 HA 0.03 0.12 0.83 -0.75 4.63 4.86 3k6iA1 ASP 66 HB2 0.01 0.10 0.02 -0.04 2.71 2.80 3k6iA1 ASP 66 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 3k6iA1 ARG 67 H 0.04 0.21 0.11 -0.55 8.46 8.27 3k6iA1 ARG 67 HA 0.04 0.29 0.29 -0.75 4.34 4.21 3k6iA1 ARG 67 HB2 0.04 0.04 -0.02 -0.04 1.90 1.91 3k6iA1 ARG 67 HB3 0.02 -0.05 -0.00 -0.04 1.80 1.73 3k6iA1 ARG 67 HG2 0.01 -0.05 -0.11 -0.04 1.67 1.48 3k6iA1 ARG 67 HG3 0.03 0.14 0.08 -0.04 1.67 1.88 3k6iA1 ARG 67 HD2 0.03 -0.05 -0.45 -0.04 3.22 2.71 3k6iA1 ARG 67 HD3 0.02 -0.08 -0.12 -0.04 3.22 3.00 3k6iA1 GLU 68 H 0.01 0.02 -0.33 -0.55 8.60 7.75 3k6iA1 GLU 68 HA -0.00 0.17 0.44 -0.75 4.29 4.14 3k6iA1 GLU 68 HB2 0.01 -0.04 0.00 -0.04 2.09 2.02 3k6iA1 GLU 68 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 3k6iA1 GLU 68 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 3k6iA1 GLU 68 HG3 0.00 0.06 -0.06 -0.04 2.34 2.30 3k6iA1 ALA 69 H 0.01 0.27 -0.48 -0.55 8.40 7.66 3k6iA1 ALA 69 HA -0.01 0.16 0.86 -0.75 4.34 4.60 3k6iA1 ALA 69 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 3k6iA1 ILE 70 H 0.00 0.49 0.09 -0.55 8.25 8.28 3k6iA1 ILE 70 HA -0.11 0.11 0.65 -0.75 4.18 4.08 3k6iA1 ILE 70 HB -0.10 -0.04 0.06 -0.04 1.89 1.77 3k6iA1 ILE 70 HG12 -0.10 0.07 0.06 -0.04 1.49 1.48 3k6iA1 ILE 70 HG13 -0.03 -0.08 -0.46 -0.04 1.21 0.59 3k6iA1 ILE 70 HG23 -0.70 -0.03 -0.11 -0.04 0.93 0.05 3k6iA1 ILE 70 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.82 3k6iA1 ALA 71 H -0.09 0.12 0.14 -0.55 8.40 8.01 3k6iA1 ALA 71 HA 0.00 0.11 0.84 -0.75 4.34 4.54 3k6iA1 ALA 71 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 3k6iA1 ASN 72 H -0.20 0.18 0.10 -0.55 8.53 8.06 3k6iA1 ASN 72 HA 0.02 0.26 1.01 -0.75 4.76 5.30 3k6iA1 ASN 72 HB2 -0.06 -0.07 0.00 -0.04 2.88 2.71 3k6iA1 ASN 72 HB3 -0.02 0.06 0.00 -0.04 2.79 2.79 3k6iA1 ASN 72 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 3k6iA1 ASN 72 HD22 -0.03 -0.06 -0.10 -0.04 7.74 7.51 3k6iA1 TYR 73 H 0.15 0.81 0.41 -0.55 8.29 9.11 3k6iA1 TYR 73 HA 0.02 0.13 0.84 -0.75 4.56 4.80 3k6iA1 TYR 73 HB2 -0.15 -0.04 0.08 -0.04 3.06 2.91 3k6iA1 TYR 73 HB3 -0.01 0.08 0.03 -0.04 2.98 3.04 3k6iA1 TYR 73 HD2 0.13 0.16 -0.12 -0.04 7.15 7.27 3k6iA1 TYR 73 HE2 0.14 0.01 -0.14 -0.04 6.85 6.81 3k6iA1 GLU 74 H 0.08 0.25 0.11 -0.55 8.60 8.50 3k6iA1 GLU 74 HA 0.01 0.18 0.91 -0.75 4.29 4.63 3k6iA1 GLU 74 HB2 0.00 0.00 -0.10 -0.04 2.09 1.96 3k6iA1 GLU 74 HB3 0.02 -0.03 0.17 -0.04 1.99 2.10 3k6iA1 GLU 74 HG2 0.01 0.03 -0.17 -0.04 2.34 2.17 3k6iA1 GLU 74 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 3k6iA1 LEU 75 H -0.01 0.72 0.23 -0.55 8.37 8.76 3k6iA1 LEU 75 HA 0.03 0.14 0.81 -0.75 4.35 4.57 3k6iA1 LEU 75 HB2 -0.05 -0.01 -0.00 -0.04 1.64 1.53 3k6iA1 LEU 75 HB3 -0.01 0.06 0.05 -0.04 1.64 1.70 3k6iA1 LEU 75 HG -0.08 -0.02 -0.21 -0.04 1.64 1.29 3k6iA1 LEU 75 HD13 -0.22 -0.01 -0.22 -0.04 0.93 0.44 3k6iA1 LEU 75 HD23 0.09 0.00 -0.33 -0.04 0.89 0.62 3k6iA1 GLU 76 H 0.02 0.64 0.35 -0.55 8.60 9.07 3k6iA1 GLU 76 HA 0.01 0.25 0.90 -0.75 4.29 4.69 3k6iA1 GLU 76 HB2 0.02 -0.09 0.07 -0.04 2.09 2.06 3k6iA1 GLU 76 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 3k6iA1 GLU 76 HG2 0.02 0.06 -0.15 -0.04 2.34 2.22 3k6iA1 GLU 76 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.12 3k6iA1 VAL 77 H 0.03 0.69 0.31 -0.55 8.24 8.71 3k6iA1 VAL 77 HA 0.06 0.35 1.11 -0.75 4.13 4.90 3k6iA1 VAL 77 HB 0.01 -0.03 -0.13 -0.04 2.12 1.94 3k6iA1 VAL 77 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 3k6iA1 VAL 77 HG23 0.13 0.01 -0.14 -0.04 0.95 0.90 3k6iA1 GLU 78 H 0.10 0.66 0.37 -0.55 8.60 9.18 3k6iA1 GLU 78 HA 0.05 0.11 0.83 -0.75 4.29 4.53 3k6iA1 GLU 78 HB2 0.01 0.18 0.06 -0.04 2.09 2.31 3k6iA1 GLU 78 HB3 0.03 -0.10 -0.17 -0.04 1.99 1.70 3k6iA1 GLU 78 HG2 0.04 0.04 -0.07 -0.04 2.34 2.30 3k6iA1 GLU 78 HG3 0.02 0.01 -0.27 -0.04 2.34 2.05 3k6iA1 VAL 79 H -0.03 0.69 0.32 -0.55 8.24 8.68 3k6iA1 VAL 79 HA -0.13 0.37 0.98 -0.75 4.13 4.59 3k6iA1 VAL 79 HB -0.15 -0.06 0.01 -0.04 2.12 1.88 3k6iA1 VAL 79 HG13 -0.24 -0.00 -0.23 -0.04 0.97 0.46 3k6iA1 VAL 79 HG23 -0.60 -0.01 -0.28 -0.04 0.95 0.02 3k6iA1 THR 80 H -0.07 0.68 0.28 -0.55 8.28 8.63 3k6iA1 THR 80 HA -0.03 0.14 0.99 -0.75 4.39 4.73 3k6iA1 THR 80 HB -0.02 -0.14 -0.34 -0.04 4.32 3.79 3k6iA1 THR 80 HG23 -0.01 -0.00 -0.33 -0.04 1.22 0.84 3k6iA1 ASP 81 H -0.03 0.49 0.21 -0.55 8.40 8.53 3k6iA1 ASP 81 HA -0.04 0.37 0.93 -0.75 4.63 5.15 3k6iA1 ASP 81 HB2 -0.02 0.01 0.27 -0.04 2.71 2.93 3k6iA1 ASP 81 HB3 -0.02 0.10 0.17 -0.04 2.70 2.91 3k6iA1 LEU 82 H -0.02 0.24 0.14 -0.55 8.37 8.19 3k6iA1 LEU 82 HA -0.01 0.13 0.16 -0.75 4.35 3.87 3k6iA1 LEU 82 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 3k6iA1 LEU 82 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 3k6iA1 LEU 82 HG -0.01 0.13 -0.07 -0.04 1.64 1.64 3k6iA1 LEU 82 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 3k6iA1 LEU 82 HD23 -0.01 -0.01 -0.29 -0.04 0.89 0.53 3k6iA1 SER 83 H -0.01 -0.01 -0.33 -0.55 8.46 7.57 3k6iA1 SER 83 HA -0.00 0.21 0.63 -0.75 4.49 4.58 3k6iA1 SER 83 HB2 -0.01 -0.06 0.00 -0.04 3.95 3.84 3k6iA1 SER 83 HB3 -0.00 0.05 0.10 -0.04 3.93 4.03 3k6iA1 GLY 84 H -0.01 0.39 -0.39 -0.55 8.43 7.87 3k6iA1 GLY 84 HA2 -0.00 0.06 0.15 -0.51 4.01 3.71 3k6iA1 GLY 84 HA3 -0.00 0.19 0.64 -0.51 4.01 4.33 3k6iA1 LYS 85 H -0.01 -0.05 -0.15 -0.55 8.42 7.66 3k6iA1 LYS 85 HA -0.01 0.13 0.59 -0.75 4.32 4.28 3k6iA1 LYS 85 HB2 -0.01 0.02 0.00 -0.04 1.87 1.84 3k6iA1 LYS 85 HB3 -0.01 -0.12 0.08 -0.04 1.79 1.69 3k6iA1 LYS 85 HG2 -0.01 0.26 -0.33 -0.04 1.46 1.34 3k6iA1 LYS 85 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 3k6iA1 LYS 85 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3k6iA1 LYS 85 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 3k6iA1 LYS 85 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3k6iA1 LYS 85 HE3 -0.01 0.15 -0.02 -0.04 2.99 3.08 3k6iA1 ILE 86 H -0.01 0.13 0.16 -0.55 8.25 7.99 3k6iA1 ILE 86 HA -0.02 0.09 0.48 -0.75 4.18 3.98 3k6iA1 ILE 86 HB -0.00 -0.03 0.12 -0.04 1.89 1.93 3k6iA1 ILE 86 HG12 0.00 -0.00 -0.10 -0.04 1.49 1.35 3k6iA1 ILE 86 HG13 -0.00 -0.00 0.03 -0.04 1.21 1.20 3k6iA1 ILE 86 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.68 3k6iA1 ILE 86 HD13 0.00 0.00 -0.03 -0.04 0.88 0.82 3k6iA1 ILE 87 H -0.03 0.66 0.49 -0.55 8.25 8.82 3k6iA1 ILE 87 HA -0.02 0.17 0.87 -0.75 4.18 4.44 3k6iA1 ILE 87 HB -0.03 -0.01 0.09 -0.04 1.89 1.90 3k6iA1 ILE 87 HG12 -0.05 -0.05 -0.30 -0.04 1.49 1.05 3k6iA1 ILE 87 HG13 -0.06 0.04 -0.29 -0.04 1.21 0.85 3k6iA1 ILE 87 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.74 3k6iA1 ILE 87 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.59 3k6iA1 ASP 88 H -0.03 0.35 0.25 -0.55 8.40 8.42 3k6iA1 ASP 88 HA -0.01 0.11 0.62 -0.75 4.63 4.59 3k6iA1 ASP 88 HB2 -0.06 -0.01 -0.34 -0.04 2.71 2.26 3k6iA1 ASP 88 HB3 -0.04 -0.09 -0.11 -0.04 2.70 2.42 3k6iA1 GLY 89 H 0.00 0.13 0.10 -0.55 8.43 8.11 3k6iA1 GLY 89 HA2 0.01 0.12 0.16 -0.51 4.01 3.79 3k6iA1 GLY 89 HA3 0.02 0.08 0.65 -0.51 4.01 4.25 3k6iA1 PRO 90 HA 0.03 0.27 0.46 -0.51 4.44 4.69 3k6iA1 PRO 90 HB2 0.02 0.01 -0.12 -0.04 2.28 2.16 3k6iA1 PRO 90 HB3 0.02 -0.01 -0.11 -0.04 2.02 1.88 3k6iA1 PRO 90 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 3k6iA1 PRO 90 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 3k6iA1 PRO 90 HD2 0.01 0.11 0.27 -0.04 3.68 4.03 3k6iA1 PRO 90 HD3 0.01 0.07 0.16 -0.04 3.65 3.85 3k6iA1 VAL 91 H 0.03 0.68 0.38 -0.55 8.24 8.78 3k6iA1 VAL 91 HA 0.01 0.18 0.76 -0.75 4.13 4.33 3k6iA1 VAL 91 HB 0.01 0.01 0.16 -0.04 2.12 2.27 3k6iA1 VAL 91 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 3k6iA1 VAL 91 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 3k6iA1 ARG 92 H 0.01 0.15 0.16 -0.55 8.46 8.22 3k6iA1 ARG 92 HA 0.00 0.27 0.59 -0.75 4.34 4.45 3k6iA1 ARG 92 HB2 0.00 -0.02 0.09 -0.04 1.90 1.94 3k6iA1 ARG 92 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 3k6iA1 ARG 92 HG2 -0.00 -0.00 -0.24 -0.04 1.67 1.38 3k6iA1 ARG 92 HG3 0.00 0.04 -0.06 -0.04 1.67 1.61 3k6iA1 ARG 92 HD2 -0.00 -0.00 -0.06 -0.04 3.22 3.12 3k6iA1 ARG 92 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3k6iA1 LEU 93 H -0.01 0.72 0.21 -0.55 8.37 8.74 3k6iA1 LEU 93 HA -0.03 0.16 0.78 -0.75 4.35 4.51 3k6iA1 LEU 93 HB2 -0.03 -0.00 -0.17 -0.04 1.64 1.39 3k6iA1 LEU 93 HB3 -0.05 -0.08 -0.05 -0.04 1.64 1.42 3k6iA1 LEU 93 HG -0.12 0.00 -0.42 -0.04 1.64 1.07 3k6iA1 LEU 93 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 3k6iA1 LEU 93 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.54 3k6iA1 ASP 94 H -0.03 0.19 0.02 -0.55 8.40 8.03 3k6iA1 ASP 94 HA -0.02 0.21 0.84 -0.75 4.63 4.90 3k6iA1 ASP 94 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.73 3k6iA1 ASP 94 HB3 -0.01 0.05 -0.04 -0.04 2.70 2.65 3k6iA1 ILE 95 H -0.02 0.66 0.32 -0.55 8.25 8.66 3k6iA1 ILE 95 HA -0.07 0.29 0.93 -0.75 4.18 4.58 3k6iA1 ILE 95 HB -0.26 -0.08 0.06 -0.04 1.89 1.56 3k6iA1 ILE 95 HG12 -0.25 0.09 -0.20 -0.04 1.49 1.09 3k6iA1 ILE 95 HG13 -0.28 -0.04 -0.52 -0.04 1.21 0.34 3k6iA1 ILE 95 HG23 -0.21 0.00 -0.24 -0.04 0.93 0.45 3k6iA1 ILE 95 HD13 -0.98 -0.01 -0.19 -0.04 0.88 -0.34 3k6iA1 SER 96 H 0.01 0.78 0.35 -0.55 8.46 9.06 3k6iA1 SER 96 HA 0.06 0.18 1.17 -0.75 4.49 5.15 3k6iA1 SER 96 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 3k6iA1 SER 96 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 3k6iA1 VAL 97 H 0.09 0.72 0.33 -0.55 8.24 8.83 3k6iA1 VAL 97 HA 0.10 0.26 0.84 -0.75 4.13 4.57 3k6iA1 VAL 97 HB 0.08 -0.02 0.20 -0.04 2.12 2.34 3k6iA1 VAL 97 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 3k6iA1 VAL 97 HG23 0.26 0.02 -0.16 -0.04 0.95 1.03 3k6iA1 ILE 98 H 0.05 0.58 0.28 -0.55 8.25 8.62 3k6iA1 ILE 98 HA 0.03 0.15 0.85 -0.75 4.18 4.45 3k6iA1 ILE 98 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 3k6iA1 ILE 98 HG12 0.03 -0.00 -0.36 -0.04 1.49 1.12 3k6iA1 ILE 98 HG13 0.03 0.07 -0.19 -0.04 1.21 1.08 3k6iA1 ILE 98 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 3k6iA1 ILE 98 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 3k6iA1 ASP 99 H 0.02 0.12 0.08 -0.55 8.40 8.07 3k6iA1 ASP 99 HA 0.02 0.10 0.37 -0.75 4.63 4.36 3k6iA1 ASP 99 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 3k6iA1 ASP 99 HB3 0.01 0.05 0.09 -0.04 2.70 2.81