============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 71.732 -90.778 -31.044 -99.200 -91.000 TRP 18 1.040 80.447 -79.116 -28.206 -99.200 -91.000 TRP6 18 1.020 80.683 -80.175 -30.323 -99.200 -91.000 TYR 21 0.840 85.500 -82.138 -31.775 -99.200 -91.000 TYR 44 0.840 82.642 -97.931 -37.482 -99.200 -91.000 HIS 53 0.900 76.012 -81.446 -31.124 -99.200 -91.000 PHE 60 1.000 67.841 -73.889 -31.683 -99.200 -91.000 TYR 63 0.840 66.109 -66.679 -32.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7aJ1 MET 1 HA 0.14 -0.20 0.25 -0.75 4.52 3.96 3k7aJ1 MET 1 HB2 0.19 0.00 0.13 -0.04 2.15 2.42 3k7aJ1 MET 1 HB3 0.13 0.07 0.23 -0.04 2.03 2.42 3k7aJ1 MET 1 HG2 0.19 0.01 -0.02 -0.04 2.63 2.77 3k7aJ1 MET 1 HG3 0.68 -0.05 0.01 -0.04 2.56 3.16 3k7aJ1 MET 1 HE3 0.20 -0.00 0.03 -0.04 2.10 2.29 3k7aJ1 ILE 2 H 0.04 -0.20 0.11 -0.55 8.25 7.65 3k7aJ1 ILE 2 HA -0.06 -0.10 0.36 -0.75 4.18 3.64 3k7aJ1 ILE 2 HB 0.02 -0.01 -0.29 -0.04 1.89 1.57 3k7aJ1 ILE 2 HG12 0.01 -0.07 0.05 -0.04 1.49 1.44 3k7aJ1 ILE 2 HG13 0.01 0.04 -0.00 -0.04 1.21 1.22 3k7aJ1 ILE 2 HG23 -0.07 0.04 -0.16 -0.04 0.93 0.70 3k7aJ1 ILE 2 HD13 -0.05 -0.01 0.10 -0.04 0.88 0.88 3k7aJ1 VAL 3 H -0.28 0.03 0.10 -0.55 8.24 7.55 3k7aJ1 VAL 3 HA -1.23 0.16 0.43 -0.75 4.13 2.74 3k7aJ1 VAL 3 HB -0.16 -0.03 0.13 -0.04 2.12 2.02 3k7aJ1 VAL 3 HG13 -0.16 0.04 -0.18 -0.04 0.97 0.63 3k7aJ1 VAL 3 HG23 -0.49 -0.04 0.07 -0.04 0.95 0.45 3k7aJ1 PRO 4 HA -0.11 0.05 0.47 -0.51 4.44 4.34 3k7aJ1 PRO 4 HB2 -0.30 -0.10 -0.06 -0.04 2.28 1.78 3k7aJ1 PRO 4 HB3 -0.15 0.08 0.04 -0.04 2.02 1.95 3k7aJ1 PRO 4 HG2 -0.33 0.01 0.07 -0.04 2.03 1.74 3k7aJ1 PRO 4 HG3 -0.18 0.11 0.09 -0.04 2.03 2.00 3k7aJ1 PRO 4 HD2 -0.61 0.03 0.14 -0.04 3.68 3.20 3k7aJ1 PRO 4 HD3 -0.99 0.37 0.29 -0.04 3.65 3.29 3k7aJ1 VAL 5 H -0.04 0.17 0.22 -0.55 8.24 8.03 3k7aJ1 VAL 5 HA -0.04 -0.30 0.78 -0.75 4.13 3.82 3k7aJ1 VAL 5 HB -0.00 0.08 0.13 -0.04 2.12 2.29 3k7aJ1 VAL 5 HG13 -0.00 -0.03 0.07 -0.04 0.97 0.97 3k7aJ1 VAL 5 HG23 -0.02 0.02 0.11 -0.04 0.95 1.02 3k7aJ1 ARG 6 H -0.03 -0.61 0.26 -0.55 8.46 7.53 3k7aJ1 ARG 6 HA -0.02 0.16 0.35 -0.75 4.34 4.07 3k7aJ1 ARG 6 HB2 0.02 0.12 -0.16 -0.04 1.90 1.85 3k7aJ1 ARG 6 HB3 0.01 0.12 -0.13 -0.04 1.80 1.76 3k7aJ1 ARG 6 HG2 0.00 0.13 -0.19 -0.04 1.67 1.57 3k7aJ1 ARG 6 HG3 -0.00 -0.28 -0.06 -0.04 1.67 1.29 3k7aJ1 ARG 6 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.06 3k7aJ1 ARG 6 HD3 0.01 0.04 -0.09 -0.04 3.22 3.14 3k7aJ1 CYS 7 H -0.04 0.37 0.03 -0.55 8.50 8.30 3k7aJ1 CYS 7 HA -0.24 0.11 0.35 -0.75 4.58 4.06 3k7aJ1 CYS 7 HB2 -0.10 0.11 0.09 -0.04 2.97 3.04 3k7aJ1 CYS 7 HB3 -0.05 -0.09 0.12 -0.04 2.97 2.91 3k7aJ1 PHE 8 H -0.33 0.12 0.13 -0.55 8.34 7.71 3k7aJ1 PHE 8 HA -0.01 0.20 0.41 -0.75 4.62 4.46 3k7aJ1 PHE 8 HB2 -0.00 -0.08 0.11 -0.04 3.15 3.13 3k7aJ1 PHE 8 HB3 -0.01 0.05 0.03 -0.04 3.06 3.09 3k7aJ1 PHE 8 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 3k7aJ1 PHE 8 HE2 -0.02 0.04 0.01 -0.04 7.38 7.36 3k7aJ1 PHE 8 HZ -0.03 0.03 0.02 -0.04 7.32 7.30 3k7aJ1 SER 9 H 0.07 -0.03 -0.12 -0.55 8.46 7.83 3k7aJ1 SER 9 HA 0.06 0.22 0.39 -0.75 4.49 4.41 3k7aJ1 SER 9 HB2 0.00 -0.22 0.06 -0.04 3.95 3.75 3k7aJ1 SER 9 HB3 0.02 0.07 -0.02 -0.04 3.93 3.95 3k7aJ1 CYS 10 H -0.01 -0.08 -0.09 -0.55 8.50 7.77 3k7aJ1 CYS 10 HA -0.02 0.19 0.61 -0.75 4.58 4.61 3k7aJ1 CYS 10 HB2 -0.03 0.08 0.05 -0.04 2.97 3.03 3k7aJ1 CYS 10 HB3 -0.05 -0.03 0.08 -0.04 2.97 2.93 3k7aJ1 GLY 11 H -0.00 -0.02 -0.16 -0.55 8.43 7.70 3k7aJ1 GLY 11 HA2 0.02 0.27 0.20 -0.51 4.01 3.99 3k7aJ1 GLY 11 HA3 0.01 0.22 0.70 -0.51 4.01 4.42 3k7aJ1 LYS 12 H -0.01 -0.08 -0.19 -0.55 8.42 7.58 3k7aJ1 LYS 12 HA -0.01 0.11 0.44 -0.75 4.32 4.11 3k7aJ1 LYS 12 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 3k7aJ1 LYS 12 HB3 -0.02 -0.11 0.03 -0.04 1.79 1.65 3k7aJ1 LYS 12 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.46 3k7aJ1 LYS 12 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 3k7aJ1 LYS 12 HD2 -0.02 -0.13 -0.01 -0.04 1.69 1.48 3k7aJ1 LYS 12 HD3 -0.01 0.06 -0.11 -0.04 1.68 1.57 3k7aJ1 LYS 12 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 3k7aJ1 LYS 12 HE3 -0.00 0.10 -0.11 -0.04 2.99 2.93 3k7aJ1 VAL 13 H -0.00 0.16 0.18 -0.55 8.24 8.02 3k7aJ1 VAL 13 HA -0.01 -0.01 0.41 -0.75 4.13 3.76 3k7aJ1 VAL 13 HB 0.00 0.06 0.15 -0.04 2.12 2.29 3k7aJ1 VAL 13 HG13 0.00 -0.03 -0.01 -0.04 0.97 0.90 3k7aJ1 VAL 13 HG23 0.00 0.03 0.10 -0.04 0.95 1.05 3k7aJ1 VAL 14 H -0.02 -0.41 0.39 -0.55 8.24 7.64 3k7aJ1 VAL 14 HA -0.00 0.29 0.98 -0.75 4.13 4.64 3k7aJ1 VAL 14 HB -0.08 0.14 -0.11 -0.04 2.12 2.04 3k7aJ1 VAL 14 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.80 3k7aJ1 VAL 14 HG23 -0.05 0.09 -0.18 -0.04 0.95 0.77 3k7aJ1 GLY 15 H -0.02 -0.28 0.31 -0.55 8.43 7.89 3k7aJ1 GLY 15 HA2 -0.04 0.19 0.22 -0.51 4.01 3.88 3k7aJ1 GLY 15 HA3 -0.02 0.05 0.28 -0.51 4.01 3.82 3k7aJ1 ASP 16 H 0.02 0.05 -0.37 -0.55 8.40 7.56 3k7aJ1 ASP 16 HA 0.06 0.13 0.46 -0.75 4.63 4.52 3k7aJ1 ASP 16 HB2 0.03 0.04 0.14 -0.04 2.71 2.89 3k7aJ1 ASP 16 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 3k7aJ1 LYS 17 H 0.11 0.34 -0.59 -0.55 8.42 7.72 3k7aJ1 LYS 17 HA 0.08 0.19 0.80 -0.75 4.32 4.63 3k7aJ1 LYS 17 HB2 0.07 0.19 0.04 -0.04 1.87 2.12 3k7aJ1 LYS 17 HB3 0.07 -0.01 0.15 -0.04 1.79 1.95 3k7aJ1 LYS 17 HG2 0.04 0.07 -0.03 -0.04 1.46 1.49 3k7aJ1 LYS 17 HG3 0.04 -0.14 -0.38 -0.04 1.46 0.93 3k7aJ1 LYS 17 HD2 0.02 -0.01 0.07 -0.04 1.69 1.73 3k7aJ1 LYS 17 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 3k7aJ1 LYS 17 HE2 0.02 0.15 0.05 -0.04 2.99 3.17 3k7aJ1 LYS 17 HE3 0.02 -0.10 -0.02 -0.04 2.99 2.84 3k7aJ1 TRP 18 H 0.27 0.21 -0.03 -0.55 7.97 7.87 3k7aJ1 TRP 18 HA 0.07 0.20 0.47 -0.75 4.62 4.60 3k7aJ1 TRP 18 HB2 0.02 0.08 0.09 -0.04 3.23 3.38 3k7aJ1 TRP 18 HB3 0.05 -0.02 0.13 -0.04 3.23 3.34 3k7aJ1 TRP 18 HD1 0.07 -0.01 -0.11 -0.04 7.22 7.14 3k7aJ1 TRP 18 HE1 0.08 0.01 -0.03 -0.04 10.20 10.22 3k7aJ1 TRP 18 HE3 -0.03 -0.03 -0.00 -0.04 7.59 7.49 3k7aJ1 TRP 18 HZ2 0.05 -0.02 -0.01 -0.04 7.44 7.42 3k7aJ1 TRP 18 HZ3 -0.16 0.32 0.08 -0.04 7.13 7.33 3k7aJ1 TRP 18 HH2 0.07 0.18 0.01 -0.04 7.19 7.41 3k7aJ1 GLU 19 H 0.20 0.15 0.05 -0.55 8.60 8.45 3k7aJ1 GLU 19 HA -0.12 0.11 0.52 -0.75 4.29 4.04 3k7aJ1 GLU 19 HB2 0.06 0.01 0.07 -0.04 2.09 2.20 3k7aJ1 GLU 19 HB3 0.02 0.06 0.02 -0.04 1.99 2.04 3k7aJ1 GLU 19 HG2 0.15 0.02 0.03 -0.04 2.34 2.51 3k7aJ1 GLU 19 HG3 0.19 -0.03 0.07 -0.04 2.34 2.53 3k7aJ1 SER 20 H 0.03 0.08 -0.32 -0.55 8.46 7.70 3k7aJ1 SER 20 HA -0.03 0.07 0.39 -0.75 4.49 4.18 3k7aJ1 SER 20 HB2 0.04 0.05 0.02 -0.04 3.95 4.02 3k7aJ1 SER 20 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 3k7aJ1 TYR 21 H 0.04 0.33 -0.31 -0.55 8.29 7.80 3k7aJ1 TYR 21 HA -0.13 0.05 0.37 -0.75 4.56 4.09 3k7aJ1 TYR 21 HB2 -0.09 0.05 0.09 -0.04 3.06 3.07 3k7aJ1 TYR 21 HB3 -0.32 0.10 0.20 -0.04 2.98 2.92 3k7aJ1 TYR 21 HD2 -0.60 0.02 -0.16 -0.04 7.15 6.36 3k7aJ1 TYR 21 HE2 -0.15 0.02 -0.06 -0.04 6.85 6.61 3k7aJ1 LEU 22 H -0.39 0.55 -0.11 -0.55 8.37 7.87 3k7aJ1 LEU 22 HA -0.54 0.05 0.46 -0.75 4.35 3.57 3k7aJ1 LEU 22 HB2 -0.62 0.15 0.20 -0.04 1.64 1.33 3k7aJ1 LEU 22 HB3 -0.25 0.01 0.03 -0.04 1.64 1.39 3k7aJ1 LEU 22 HG -0.22 -0.03 0.06 -0.04 1.64 1.42 3k7aJ1 LEU 22 HD13 -0.70 0.01 0.01 -0.04 0.93 0.21 3k7aJ1 LEU 22 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.80 3k7aJ1 ASN 23 H -0.18 0.63 -0.15 -0.55 8.53 8.28 3k7aJ1 ASN 23 HA -0.12 -0.03 0.52 -0.75 4.76 4.38 3k7aJ1 ASN 23 HB2 -0.09 0.19 0.19 -0.04 2.88 3.13 3k7aJ1 ASN 23 HB3 -0.07 -0.04 -0.03 -0.04 2.79 2.61 3k7aJ1 ASN 23 HD21 -0.03 -0.04 -0.03 -0.04 7.03 6.88 3k7aJ1 ASN 23 HD22 -0.04 -0.01 -0.08 -0.04 7.74 7.58 3k7aJ1 LEU 24 H -0.17 0.50 -0.17 -0.55 8.37 7.99 3k7aJ1 LEU 24 HA -0.10 -0.02 0.43 -0.75 4.35 3.90 3k7aJ1 LEU 24 HB2 -0.17 0.11 0.05 -0.04 1.64 1.59 3k7aJ1 LEU 24 HB3 -0.10 -0.07 0.02 -0.04 1.64 1.44 3k7aJ1 LEU 24 HG -0.06 0.17 0.03 -0.04 1.64 1.73 3k7aJ1 LEU 24 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3k7aJ1 LEU 24 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 3k7aJ1 LEU 25 H -0.31 0.27 -0.61 -0.55 8.37 7.18 3k7aJ1 LEU 25 HA -0.20 0.11 0.60 -0.75 4.35 4.11 3k7aJ1 LEU 25 HB2 -0.32 0.18 0.23 -0.04 1.64 1.68 3k7aJ1 LEU 25 HB3 -0.22 -0.03 -0.01 -0.04 1.64 1.34 3k7aJ1 LEU 25 HG -0.93 0.25 -0.01 -0.04 1.64 0.90 3k7aJ1 LEU 25 HD13 -0.41 -0.02 -0.01 -0.04 0.93 0.45 3k7aJ1 LEU 25 HD23 -0.30 -0.03 -0.13 -0.04 0.89 0.39 3k7aJ1 GLN 26 H -0.17 0.46 0.10 -0.55 8.47 8.32 3k7aJ1 GLN 26 HA -0.08 0.07 0.29 -0.75 4.36 3.88 3k7aJ1 GLN 26 HB2 -0.10 0.01 0.13 -0.04 2.15 2.15 3k7aJ1 GLN 26 HB3 -0.09 -0.05 0.21 -0.04 2.02 2.05 3k7aJ1 GLN 26 HG2 -0.05 0.04 -0.25 -0.04 2.40 2.10 3k7aJ1 GLN 26 HG3 -0.05 -0.01 0.01 -0.04 2.39 2.29 3k7aJ1 GLN 26 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3k7aJ1 GLN 26 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.61 3k7aJ1 GLU 27 H -0.08 0.28 0.13 -0.55 8.60 8.38 3k7aJ1 GLU 27 HA -0.05 0.15 0.63 -0.75 4.29 4.27 3k7aJ1 GLU 27 HB2 -0.05 0.03 0.17 -0.04 2.09 2.20 3k7aJ1 GLU 27 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 3k7aJ1 GLU 27 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.25 3k7aJ1 GLU 27 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 3k7aJ1 ASP 28 H -0.07 0.28 0.00 -0.55 8.40 8.07 3k7aJ1 ASP 28 HA -0.04 0.04 0.38 -0.75 4.63 4.26 3k7aJ1 ASP 28 HB2 -0.07 0.11 0.12 -0.04 2.71 2.83 3k7aJ1 ASP 28 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.65 3k7aJ1 GLU 29 H -0.07 0.07 -0.98 -0.55 8.60 7.07 3k7aJ1 GLU 29 HA -0.06 0.27 0.26 -0.75 4.29 4.01 3k7aJ1 GLU 29 HB2 -0.04 0.06 -0.17 -0.04 2.09 1.91 3k7aJ1 GLU 29 HB3 -0.04 -0.12 0.22 -0.04 1.99 2.02 3k7aJ1 GLU 29 HG2 -0.04 0.03 0.07 -0.04 2.34 2.35 3k7aJ1 GLU 29 HG3 -0.04 0.18 -0.06 -0.04 2.34 2.38 3k7aJ1 LEU 30 H -0.08 0.34 -0.11 -0.55 8.37 7.98 3k7aJ1 LEU 30 HA -0.04 0.11 0.64 -0.75 4.35 4.31 3k7aJ1 LEU 30 HB2 -0.08 0.23 -0.02 -0.04 1.64 1.73 3k7aJ1 LEU 30 HB3 -0.05 -0.16 0.03 -0.04 1.64 1.42 3k7aJ1 LEU 30 HG -0.04 0.16 -0.15 -0.04 1.64 1.57 3k7aJ1 LEU 30 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 3k7aJ1 LEU 30 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3k7aJ1 ASP 31 H -0.03 0.08 0.15 -0.55 8.40 8.05 3k7aJ1 ASP 31 HA -0.03 0.23 0.81 -0.75 4.63 4.89 3k7aJ1 ASP 31 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.68 3k7aJ1 ASP 31 HB3 -0.01 0.14 0.09 -0.04 2.70 2.88 3k7aJ1 GLU 32 H -0.01 0.24 0.13 -0.55 8.60 8.41 3k7aJ1 GLU 32 HA 0.04 0.10 0.26 -0.75 4.29 3.94 3k7aJ1 GLU 32 HB2 0.07 -0.05 0.09 -0.04 2.09 2.16 3k7aJ1 GLU 32 HB3 0.16 0.05 0.04 -0.04 1.99 2.20 3k7aJ1 GLU 32 HG2 0.10 0.09 0.06 -0.04 2.34 2.54 3k7aJ1 GLU 32 HG3 0.03 0.05 0.08 -0.04 2.34 2.46 3k7aJ1 GLY 33 H 0.03 0.06 -0.32 -0.55 8.43 7.65 3k7aJ1 GLY 33 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 3k7aJ1 GLY 33 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 3k7aJ1 THR 34 H 0.01 0.19 -0.05 -0.55 8.28 7.88 3k7aJ1 THR 34 HA 0.02 0.06 0.44 -0.75 4.39 4.16 3k7aJ1 THR 34 HB -0.01 0.02 0.09 -0.04 4.32 4.38 3k7aJ1 THR 34 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 3k7aJ1 ALA 35 H 0.01 0.48 -0.24 -0.55 8.40 8.10 3k7aJ1 ALA 35 HA -0.01 0.03 0.27 -0.75 4.34 3.87 3k7aJ1 ALA 35 HB3 -0.06 0.04 -0.10 -0.04 1.41 1.26 3k7aJ1 LEU 36 H 0.13 0.52 -0.14 -0.55 8.37 8.34 3k7aJ1 LEU 36 HA 0.12 -0.00 0.42 -0.75 4.35 4.13 3k7aJ1 LEU 36 HB2 0.07 0.13 0.16 -0.04 1.64 1.95 3k7aJ1 LEU 36 HB3 0.04 -0.02 0.06 -0.04 1.64 1.68 3k7aJ1 LEU 36 HG 0.21 0.17 0.08 -0.04 1.64 2.06 3k7aJ1 LEU 36 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.87 3k7aJ1 LEU 36 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 3k7aJ1 SER 37 H 0.04 0.34 -0.14 -0.55 8.46 8.15 3k7aJ1 SER 37 HA 0.02 0.03 0.11 -0.75 4.49 3.91 3k7aJ1 SER 37 HB2 0.02 0.07 0.14 -0.04 3.95 4.14 3k7aJ1 SER 37 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 3k7aJ1 ARG 38 H 0.03 0.52 -0.31 -0.55 8.46 8.15 3k7aJ1 ARG 38 HA 0.01 0.06 0.63 -0.75 4.34 4.28 3k7aJ1 ARG 38 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 3k7aJ1 ARG 38 HB3 0.01 0.12 0.04 -0.04 1.80 1.93 3k7aJ1 ARG 38 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 3k7aJ1 ARG 38 HG3 0.00 -0.03 0.11 -0.04 1.67 1.71 3k7aJ1 ARG 38 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.13 3k7aJ1 ARG 38 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.14 3k7aJ1 LEU 39 H 0.04 0.57 -0.22 -0.55 8.37 8.21 3k7aJ1 LEU 39 HA 0.02 0.11 0.71 -0.75 4.35 4.44 3k7aJ1 LEU 39 HB2 0.05 0.14 0.21 -0.04 1.64 2.00 3k7aJ1 LEU 39 HB3 0.04 -0.10 0.15 -0.04 1.64 1.70 3k7aJ1 LEU 39 HG 0.06 0.21 -0.01 -0.04 1.64 1.86 3k7aJ1 LEU 39 HD13 0.16 -0.05 -0.03 -0.04 0.93 0.97 3k7aJ1 LEU 39 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 3k7aJ1 GLY 40 H 0.02 0.31 -0.42 -0.55 8.43 7.79 3k7aJ1 GLY 40 HA2 0.01 0.05 0.23 -0.51 4.01 3.79 3k7aJ1 GLY 40 HA3 0.01 0.13 0.69 -0.51 4.01 4.33 3k7aJ1 LEU 41 H 0.02 0.33 -0.23 -0.55 8.37 7.94 3k7aJ1 LEU 41 HA -0.00 -0.01 0.45 -0.75 4.35 4.04 3k7aJ1 LEU 41 HB2 0.02 -0.01 0.03 -0.04 1.64 1.63 3k7aJ1 LEU 41 HB3 0.00 -0.05 -0.17 -0.04 1.64 1.38 3k7aJ1 LEU 41 HG 0.02 0.05 -0.13 -0.04 1.64 1.54 3k7aJ1 LEU 41 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 3k7aJ1 LEU 41 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 3k7aJ1 LYS 42 H -0.00 0.22 0.20 -0.55 8.42 8.28 3k7aJ1 LYS 42 HA 0.02 0.19 0.56 -0.75 4.32 4.33 3k7aJ1 LYS 42 HB2 0.00 -0.01 0.00 -0.04 1.87 1.83 3k7aJ1 LYS 42 HB3 0.00 0.08 -0.05 -0.04 1.79 1.78 3k7aJ1 LYS 42 HG2 -0.01 0.17 0.14 -0.04 1.46 1.72 3k7aJ1 LYS 42 HG3 -0.02 -0.13 0.06 -0.04 1.46 1.33 3k7aJ1 LYS 42 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 3k7aJ1 LYS 42 HD3 -0.00 0.06 0.02 -0.04 1.68 1.71 3k7aJ1 LYS 42 HE2 -0.02 0.01 0.02 -0.04 2.99 2.97 3k7aJ1 LYS 42 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 3k7aJ1 ARG 43 H -0.03 0.05 0.08 -0.55 8.46 8.00 3k7aJ1 ARG 43 HA -0.03 0.26 0.80 -0.75 4.34 4.61 3k7aJ1 ARG 43 HB2 -0.24 -0.10 0.03 -0.04 1.90 1.56 3k7aJ1 ARG 43 HB3 -0.11 0.14 0.05 -0.04 1.80 1.84 3k7aJ1 ARG 43 HG2 -0.05 0.07 0.11 -0.04 1.67 1.76 3k7aJ1 ARG 43 HG3 -0.07 -0.15 0.13 -0.04 1.67 1.53 3k7aJ1 ARG 43 HD2 -0.12 -0.06 0.02 -0.04 3.22 3.01 3k7aJ1 ARG 43 HD3 -0.08 0.11 0.03 -0.04 3.22 3.24 3k7aJ1 TYR 44 H -0.19 0.25 0.16 -0.55 8.29 7.95 3k7aJ1 TYR 44 HA -0.00 0.10 0.09 -0.75 4.56 4.00 3k7aJ1 TYR 44 HB2 0.00 0.04 0.06 -0.04 3.06 3.12 3k7aJ1 TYR 44 HB3 0.01 0.10 0.09 -0.04 2.98 3.14 3k7aJ1 TYR 44 HD2 0.01 0.03 -0.05 -0.04 7.15 7.09 3k7aJ1 TYR 44 HE2 0.01 0.05 0.00 -0.04 6.85 6.87 3k7aJ1 CYS 45 H -0.32 0.10 -0.23 -0.55 8.50 7.50 3k7aJ1 CYS 45 HA 0.04 0.17 0.58 -0.75 4.58 4.62 3k7aJ1 CYS 45 HB2 -0.03 -0.03 0.07 -0.04 2.97 2.94 3k7aJ1 CYS 45 HB3 -0.15 0.10 0.08 -0.04 2.97 2.96 3k7aJ1 CYS 46 H -0.07 0.21 -0.06 -0.55 8.50 8.03 3k7aJ1 CYS 46 HA -0.06 0.04 0.55 -0.75 4.58 4.36 3k7aJ1 CYS 46 HB2 -0.03 0.07 0.00 -0.04 2.97 2.97 3k7aJ1 CYS 46 HB3 -0.04 0.06 0.10 -0.04 2.97 3.05 3k7aJ1 ARG 47 H 0.01 0.09 -0.60 -0.55 8.46 7.41 3k7aJ1 ARG 47 HA -0.01 0.18 0.64 -0.75 4.34 4.39 3k7aJ1 ARG 47 HB2 0.07 -0.10 -0.13 -0.04 1.90 1.70 3k7aJ1 ARG 47 HB3 0.05 0.01 -0.17 -0.04 1.80 1.65 3k7aJ1 ARG 47 HG2 0.03 0.01 -0.12 -0.04 1.67 1.55 3k7aJ1 ARG 47 HG3 0.02 -0.11 -0.49 -0.04 1.67 1.04 3k7aJ1 ARG 47 HD2 0.05 -0.13 -0.92 -0.04 3.22 2.17 3k7aJ1 ARG 47 HD3 0.08 -0.08 -0.27 -0.04 3.22 2.91 3k7aJ1 ARG 48 H 0.03 0.54 0.01 -0.55 8.46 8.49 3k7aJ1 ARG 48 HA 0.02 0.05 0.41 -0.75 4.34 4.06 3k7aJ1 ARG 48 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 3k7aJ1 ARG 48 HB3 0.06 0.02 0.12 -0.04 1.80 1.96 3k7aJ1 ARG 48 HG2 0.07 -0.03 0.07 -0.04 1.67 1.74 3k7aJ1 ARG 48 HG3 0.01 0.06 0.11 -0.04 1.67 1.82 3k7aJ1 ARG 48 HD2 -0.03 0.01 -0.44 -0.04 3.22 2.72 3k7aJ1 ARG 48 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 3k7aJ1 MET 49 H -0.06 0.08 -0.71 -0.55 8.47 7.23 3k7aJ1 MET 49 HA -0.17 0.09 0.35 -0.75 4.52 4.04 3k7aJ1 MET 49 HB2 -0.13 -0.02 0.01 -0.04 2.15 1.96 3k7aJ1 MET 49 HB3 -0.12 0.09 -0.07 -0.04 2.03 1.88 3k7aJ1 MET 49 HG2 -0.27 -0.09 -0.09 -0.04 2.63 2.14 3k7aJ1 MET 49 HG3 -0.31 0.10 -0.09 -0.04 2.56 2.22 3k7aJ1 MET 49 HE3 -0.27 0.00 0.13 -0.04 2.10 1.92 3k7aJ1 ILE 50 H -0.06 0.20 -0.20 -0.55 8.25 7.64 3k7aJ1 ILE 50 HA 0.08 0.12 0.52 -0.75 4.18 4.15 3k7aJ1 ILE 50 HB -0.14 0.04 0.12 -0.04 1.89 1.87 3k7aJ1 ILE 50 HG12 -0.02 -0.07 -0.08 -0.04 1.49 1.29 3k7aJ1 ILE 50 HG13 -0.03 0.03 0.00 -0.04 1.21 1.18 3k7aJ1 ILE 50 HG23 -0.68 0.01 -0.20 -0.04 0.93 0.02 3k7aJ1 ILE 50 HD13 0.23 0.03 -0.11 -0.04 0.88 0.99 3k7aJ1 LEU 51 H -0.05 0.35 0.04 -0.55 8.37 8.16 3k7aJ1 LEU 51 HA 0.02 0.05 0.43 -0.75 4.35 4.10 3k7aJ1 LEU 51 HB2 0.03 -0.03 0.06 -0.04 1.64 1.65 3k7aJ1 LEU 51 HB3 0.02 0.03 0.08 -0.04 1.64 1.72 3k7aJ1 LEU 51 HG 0.05 0.08 -0.41 -0.04 1.64 1.32 3k7aJ1 LEU 51 HD13 0.09 -0.01 0.00 -0.04 0.93 0.97 3k7aJ1 LEU 51 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 3k7aJ1 THR 52 H 0.03 0.22 -0.43 -0.55 8.28 7.55 3k7aJ1 THR 52 HA 0.05 0.11 0.58 -0.75 4.39 4.37 3k7aJ1 THR 52 HB 0.02 0.21 0.04 -0.04 4.32 4.54 3k7aJ1 THR 52 HG23 0.03 -0.03 0.01 -0.04 1.22 1.18 3k7aJ1 HIS 53 H 0.09 0.10 -0.35 -0.55 8.41 7.71 3k7aJ1 HIS 53 HA -0.10 -0.01 0.41 -0.75 4.63 4.18 3k7aJ1 HIS 53 HB2 -0.21 0.19 0.17 -0.04 3.26 3.38 3k7aJ1 HIS 53 HB3 -0.29 0.02 0.13 -0.04 3.20 3.02 3k7aJ1 HIS 53 HD2 -0.17 -0.01 -0.05 -0.04 6.97 6.69 3k7aJ1 HIS 53 HE1 -0.81 -0.23 -0.36 -0.04 7.75 6.31 3k7aJ1 VAL 54 H -0.22 0.19 0.15 -0.55 8.24 7.80 3k7aJ1 VAL 54 HA -0.23 0.15 0.83 -0.75 4.13 4.13 3k7aJ1 VAL 54 HB -0.12 -0.01 0.18 -0.04 2.12 2.13 3k7aJ1 VAL 54 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.69 3k7aJ1 VAL 54 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.90 3k7aJ1 ASP 55 H -0.34 0.24 -0.02 -0.55 8.40 7.74 3k7aJ1 ASP 55 HA -0.40 0.05 0.43 -0.75 4.63 3.96 3k7aJ1 ASP 55 HB2 -0.14 0.11 0.08 -0.04 2.71 2.72 3k7aJ1 ASP 55 HB3 0.01 0.01 0.21 -0.04 2.70 2.90 3k7aJ1 LEU 56 H -0.19 0.92 0.24 -0.55 8.37 8.79 3k7aJ1 LEU 56 HA -0.29 0.07 0.45 -0.75 4.35 3.82 3k7aJ1 LEU 56 HB2 -0.15 0.32 0.19 -0.04 1.64 1.96 3k7aJ1 LEU 56 HB3 -0.85 -0.08 0.00 -0.04 1.64 0.67 3k7aJ1 LEU 56 HG -0.15 -0.02 -0.04 -0.04 1.64 1.39 3k7aJ1 LEU 56 HD13 0.03 0.04 0.06 -0.04 0.93 1.01 3k7aJ1 LEU 56 HD23 -0.17 -0.02 0.02 -0.04 0.89 0.68 3k7aJ1 ILE 57 H -0.10 0.07 -0.06 -0.55 8.25 7.62 3k7aJ1 ILE 57 HA 0.15 0.09 0.35 -0.75 4.18 4.02 3k7aJ1 ILE 57 HB 0.11 0.01 0.11 -0.04 1.89 2.07 3k7aJ1 ILE 57 HG12 0.09 0.03 -0.18 -0.04 1.49 1.38 3k7aJ1 ILE 57 HG13 0.18 0.03 0.04 -0.04 1.21 1.42 3k7aJ1 ILE 57 HG23 0.01 -0.00 0.00 -0.04 0.93 0.90 3k7aJ1 ILE 57 HD13 0.07 0.02 -0.03 -0.04 0.88 0.90 3k7aJ1 GLU 58 H -0.07 0.23 -0.44 -0.55 8.60 7.77 3k7aJ1 GLU 58 HA 0.02 0.05 0.29 -0.75 4.29 3.89 3k7aJ1 GLU 58 HB2 -0.02 0.16 0.07 -0.04 2.09 2.26 3k7aJ1 GLU 58 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 3k7aJ1 GLU 58 HG2 0.06 -0.12 0.01 -0.04 2.34 2.25 3k7aJ1 GLU 58 HG3 0.09 0.03 0.04 -0.04 2.34 2.45 3k7aJ1 LYS 59 H -0.21 0.51 -0.31 -0.55 8.42 7.86 3k7aJ1 LYS 59 HA -0.06 0.13 0.75 -0.75 4.32 4.38 3k7aJ1 LYS 59 HB2 -0.25 0.06 0.08 -0.04 1.87 1.73 3k7aJ1 LYS 59 HB3 -0.07 -0.02 0.07 -0.04 1.79 1.73 3k7aJ1 LYS 59 HG2 -0.08 -0.03 -0.12 -0.04 1.46 1.19 3k7aJ1 LYS 59 HG3 -0.17 0.04 0.06 -0.04 1.46 1.36 3k7aJ1 LYS 59 HD2 -0.08 -0.00 0.00 -0.04 1.69 1.57 3k7aJ1 LYS 59 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.58 3k7aJ1 LYS 59 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.86 3k7aJ1 LYS 59 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 3k7aJ1 PHE 60 H -0.29 0.33 0.06 -0.55 8.34 7.89 3k7aJ1 PHE 60 HA 0.32 0.05 0.52 -0.75 4.62 4.75 3k7aJ1 PHE 60 HB2 0.06 0.06 0.11 -0.04 3.15 3.34 3k7aJ1 PHE 60 HB3 0.08 0.00 0.05 -0.04 3.06 3.15 3k7aJ1 PHE 60 HD2 0.08 -0.02 -0.03 -0.04 7.28 7.27 3k7aJ1 PHE 60 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 3k7aJ1 PHE 60 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 3k7aJ1 LEU 61 H 0.13 0.35 -0.39 -0.55 8.37 7.91 3k7aJ1 LEU 61 HA 0.13 0.09 0.38 -0.75 4.35 4.20 3k7aJ1 LEU 61 HB2 0.06 0.10 0.01 -0.04 1.64 1.76 3k7aJ1 LEU 61 HB3 0.06 -0.01 0.01 -0.04 1.64 1.65 3k7aJ1 LEU 61 HG 0.11 0.06 -0.03 -0.04 1.64 1.73 3k7aJ1 LEU 61 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 3k7aJ1 LEU 61 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 3k7aJ1 ARG 62 H 0.03 0.26 -0.51 -0.55 8.46 7.69 3k7aJ1 ARG 62 HA -0.03 0.07 0.43 -0.75 4.34 4.05 3k7aJ1 ARG 62 HB2 -0.09 0.05 0.16 -0.04 1.90 1.99 3k7aJ1 ARG 62 HB3 -0.27 -0.00 0.01 -0.04 1.80 1.50 3k7aJ1 ARG 62 HG2 -0.11 -0.05 0.09 -0.04 1.67 1.55 3k7aJ1 ARG 62 HG3 -0.05 0.00 0.08 -0.04 1.67 1.65 3k7aJ1 ARG 62 HD2 -0.05 0.03 0.04 -0.04 3.22 3.21 3k7aJ1 ARG 62 HD3 -0.09 -0.01 0.06 -0.04 3.22 3.14 3k7aJ1 TYR 63 H 0.17 0.31 -0.50 -0.55 8.29 7.72 3k7aJ1 TYR 63 HA 0.03 -0.01 0.70 -0.75 4.56 4.53 3k7aJ1 TYR 63 HB2 0.06 0.18 0.13 -0.04 3.06 3.39 3k7aJ1 TYR 63 HB3 0.03 -0.08 -0.03 -0.04 2.98 2.86 3k7aJ1 TYR 63 HD2 0.09 0.06 0.08 -0.04 7.15 7.34 3k7aJ1 TYR 63 HE2 0.11 -0.04 -0.05 -0.04 6.85 6.83 3k7aJ1 ASN 64 H 0.10 0.07 0.14 -0.55 8.53 8.29 3k7aJ1 ASN 64 HA 0.05 0.10 0.17 -0.75 4.76 4.32 3k7aJ1 ASN 64 HB2 0.04 0.01 0.15 -0.04 2.88 3.03 3k7aJ1 ASN 64 HB3 0.05 -0.01 0.12 -0.04 2.79 2.91 3k7aJ1 ASN 64 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 3k7aJ1 ASN 64 HD22 0.03 0.00 -0.15 -0.04 7.74 7.58 3k7aJ1 PRO 65 HA 0.03 0.16 0.44 -0.51 4.44 4.55 3k7aJ1 PRO 65 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 3k7aJ1 PRO 65 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 3k7aJ1 PRO 65 HG2 0.04 0.05 -0.00 -0.04 2.03 2.07 3k7aJ1 PRO 65 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 3k7aJ1 PRO 65 HD2 0.11 0.05 -0.09 -0.04 3.68 3.71 3k7aJ1 PRO 65 HD3 0.06 0.05 0.10 -0.04 3.65 3.82