============================================================================= 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 -99.292 26.397 -28.578 -99.200 -91.000 TRP 18 1.040 -86.993 23.343 -36.209 -99.200 -91.000 TRP6 18 1.020 -87.576 25.625 -36.385 -99.200 -91.000 TYR 21 0.840 -89.491 28.453 -41.490 -99.200 -91.000 TYR 44 0.840 -104.891 34.952 -38.678 -99.200 -91.000 HIS 53 0.900 -89.645 26.220 -31.935 -99.200 -91.000 PHE 60 1.000 -82.995 24.570 -23.034 -99.200 -91.000 TYR 63 0.840 -75.993 24.405 -20.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3vK1 MET 1 HA 0.18 -0.02 0.17 -0.75 4.52 4.10 3h3vK1 MET 1 HB2 0.11 -0.10 0.13 -0.04 2.15 2.25 3h3vK1 MET 1 HB3 -0.09 0.18 0.14 -0.04 2.03 2.21 3h3vK1 MET 1 HG2 0.04 0.01 0.08 -0.04 2.63 2.72 3h3vK1 MET 1 HG3 0.03 0.08 0.17 -0.04 2.56 2.80 3h3vK1 MET 1 HE3 0.24 -0.00 0.01 -0.04 2.10 2.31 3h3vK1 ILE 2 H 0.05 -0.01 0.03 -0.55 8.25 7.77 3h3vK1 ILE 2 HA -0.06 -0.11 0.39 -0.75 4.18 3.65 3h3vK1 ILE 2 HB 0.01 0.16 -0.19 -0.04 1.89 1.84 3h3vK1 ILE 2 HG12 0.03 -0.10 -0.10 -0.04 1.49 1.28 3h3vK1 ILE 2 HG13 0.01 0.01 -0.06 -0.04 1.21 1.13 3h3vK1 ILE 2 HG23 -0.04 0.07 -0.13 -0.04 0.93 0.79 3h3vK1 ILE 2 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 3h3vK1 VAL 3 H -0.46 -0.01 0.08 -0.55 8.24 7.31 3h3vK1 VAL 3 HA -1.38 0.11 0.32 -0.75 4.13 2.42 3h3vK1 VAL 3 HB -0.31 -0.08 0.09 -0.04 2.12 1.78 3h3vK1 VAL 3 HG13 -0.18 -0.02 -0.25 -0.04 0.97 0.48 3h3vK1 VAL 3 HG23 -0.95 -0.02 -0.02 -0.04 0.95 -0.08 3h3vK1 PRO 4 HA -0.04 0.06 0.60 -0.51 4.44 4.55 3h3vK1 PRO 4 HB2 -0.26 0.04 0.05 -0.04 2.28 2.06 3h3vK1 PRO 4 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 3h3vK1 PRO 4 HG2 -0.16 -0.04 0.08 -0.04 2.03 1.88 3h3vK1 PRO 4 HG3 0.04 0.14 0.06 -0.04 2.03 2.23 3h3vK1 PRO 4 HD2 -0.29 0.04 0.13 -0.04 3.68 3.52 3h3vK1 PRO 4 HD3 -0.25 0.12 0.18 -0.04 3.65 3.66 3h3vK1 VAL 5 H -0.02 0.12 0.14 -0.55 8.24 7.93 3h3vK1 VAL 5 HA -0.03 -0.18 0.32 -0.75 4.13 3.49 3h3vK1 VAL 5 HB 0.01 0.06 0.01 -0.04 2.12 2.15 3h3vK1 VAL 5 HG13 -0.00 -0.03 0.02 -0.04 0.97 0.92 3h3vK1 VAL 5 HG23 -0.00 0.02 0.09 -0.04 0.95 1.01 3h3vK1 ARG 6 H -0.02 -0.45 0.16 -0.55 8.46 7.60 3h3vK1 ARG 6 HA -0.03 0.12 0.17 -0.75 4.34 3.86 3h3vK1 ARG 6 HB2 0.02 0.15 -0.32 -0.04 1.90 1.72 3h3vK1 ARG 6 HB3 0.01 0.07 -0.25 -0.04 1.80 1.59 3h3vK1 ARG 6 HG2 0.00 -0.10 -0.09 -0.04 1.67 1.44 3h3vK1 ARG 6 HG3 0.00 -0.20 -0.14 -0.04 1.67 1.29 3h3vK1 ARG 6 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 3h3vK1 ARG 6 HD3 0.02 0.06 -0.12 -0.04 3.22 3.14 3h3vK1 CYS 7 H -0.02 0.09 -0.11 -0.55 8.50 7.91 3h3vK1 CYS 7 HA -0.17 0.16 0.46 -0.75 4.58 4.27 3h3vK1 CYS 7 HB2 -0.05 0.19 0.08 -0.04 2.97 3.14 3h3vK1 CYS 7 HB3 -0.02 -0.51 0.12 -0.04 2.97 2.52 3h3vK1 PHE 8 H -0.12 0.11 0.09 -0.55 8.34 7.85 3h3vK1 PHE 8 HA -0.02 0.20 0.42 -0.75 4.62 4.47 3h3vK1 PHE 8 HB2 -0.02 -0.20 0.22 -0.04 3.15 3.11 3h3vK1 PHE 8 HB3 -0.02 0.06 0.03 -0.04 3.06 3.09 3h3vK1 PHE 8 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.19 3h3vK1 PHE 8 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.35 3h3vK1 PHE 8 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 3h3vK1 SER 9 H 0.17 0.05 0.04 -0.55 8.46 8.18 3h3vK1 SER 9 HA 0.04 0.12 0.31 -0.75 4.49 4.20 3h3vK1 SER 9 HB2 -0.02 -0.21 0.10 -0.04 3.95 3.78 3h3vK1 SER 9 HB3 -0.04 0.07 0.04 -0.04 3.93 3.96 3h3vK1 CYS 10 H 0.00 -0.12 -0.17 -0.55 8.50 7.66 3h3vK1 CYS 10 HA -0.00 0.22 0.66 -0.75 4.58 4.71 3h3vK1 CYS 10 HB2 -0.00 0.09 0.03 -0.04 2.97 3.04 3h3vK1 CYS 10 HB3 -0.02 -0.09 0.05 -0.04 2.97 2.87 3h3vK1 GLY 11 H 0.01 -0.19 -0.11 -0.55 8.43 7.59 3h3vK1 GLY 11 HA2 0.03 0.38 0.23 -0.51 4.01 4.13 3h3vK1 GLY 11 HA3 0.02 0.26 0.86 -0.51 4.01 4.63 3h3vK1 LYS 12 H -0.00 -0.09 0.07 -0.55 8.42 7.85 3h3vK1 LYS 12 HA 0.00 0.16 0.58 -0.75 4.32 4.30 3h3vK1 LYS 12 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 3h3vK1 LYS 12 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.79 3h3vK1 LYS 12 HG2 -0.00 0.17 -0.06 -0.04 1.46 1.53 3h3vK1 LYS 12 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 3h3vK1 LYS 12 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 3h3vK1 LYS 12 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3h3vK1 LYS 12 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 3h3vK1 LYS 12 HE3 0.01 0.08 0.03 -0.04 2.99 3.07 3h3vK1 VAL 13 H 0.00 0.16 0.22 -0.55 8.24 8.07 3h3vK1 VAL 13 HA -0.00 -0.04 0.44 -0.75 4.13 3.77 3h3vK1 VAL 13 HB 0.00 0.03 0.11 -0.04 2.12 2.22 3h3vK1 VAL 13 HG13 0.00 -0.03 0.08 -0.04 0.97 0.98 3h3vK1 VAL 13 HG23 0.00 0.03 0.16 -0.04 0.95 1.11 3h3vK1 VAL 14 H -0.02 -0.21 0.32 -0.55 8.24 7.78 3h3vK1 VAL 14 HA -0.01 0.09 0.65 -0.75 4.13 4.11 3h3vK1 VAL 14 HB -0.07 0.17 -0.12 -0.04 2.12 2.05 3h3vK1 VAL 14 HG13 -0.05 -0.01 0.10 -0.04 0.97 0.97 3h3vK1 VAL 14 HG23 -0.04 0.19 -0.27 -0.04 0.95 0.79 3h3vK1 GLY 15 H -0.01 0.02 0.18 -0.55 8.43 8.08 3h3vK1 GLY 15 HA2 -0.04 0.31 0.46 -0.51 4.01 4.23 3h3vK1 GLY 15 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 3h3vK1 ASP 16 H 0.03 -0.04 -0.20 -0.55 8.40 7.64 3h3vK1 ASP 16 HA 0.06 0.23 0.77 -0.75 4.63 4.94 3h3vK1 ASP 16 HB2 0.04 0.06 -0.07 -0.04 2.71 2.70 3h3vK1 ASP 16 HB3 0.03 0.09 0.03 -0.04 2.70 2.80 3h3vK1 LYS 17 H 0.05 0.04 -0.05 -0.55 8.42 7.91 3h3vK1 LYS 17 HA 0.06 0.04 0.30 -0.75 4.32 3.96 3h3vK1 LYS 17 HB2 0.05 0.06 0.02 -0.04 1.87 1.97 3h3vK1 LYS 17 HB3 0.07 0.04 0.02 -0.04 1.79 1.88 3h3vK1 LYS 17 HG2 0.03 0.13 0.08 -0.04 1.46 1.66 3h3vK1 LYS 17 HG3 0.04 0.02 0.10 -0.04 1.46 1.58 3h3vK1 LYS 17 HD2 0.03 -0.17 0.04 -0.04 1.69 1.55 3h3vK1 LYS 17 HD3 0.02 -0.06 0.04 -0.04 1.68 1.64 3h3vK1 LYS 17 HE2 0.01 0.12 0.06 -0.04 2.99 3.14 3h3vK1 LYS 17 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 3h3vK1 TRP 18 H 0.24 0.05 -1.10 -0.55 7.97 6.62 3h3vK1 TRP 18 HA 0.00 0.08 0.25 -0.75 4.62 4.19 3h3vK1 TRP 18 HB2 -0.10 0.03 -0.03 -0.04 3.23 3.10 3h3vK1 TRP 18 HB3 -0.02 0.01 0.02 -0.04 3.23 3.19 3h3vK1 TRP 18 HD1 0.01 0.00 -0.08 -0.04 7.22 7.12 3h3vK1 TRP 18 HE1 0.07 0.01 -0.03 -0.04 10.20 10.20 3h3vK1 TRP 18 HE3 -0.09 -0.05 -0.05 -0.04 7.59 7.36 3h3vK1 TRP 18 HZ2 0.13 -0.03 -0.01 -0.04 7.44 7.49 3h3vK1 TRP 18 HZ3 -0.04 0.14 -0.06 -0.04 7.13 7.13 3h3vK1 TRP 18 HH2 0.18 0.11 -0.03 -0.04 7.19 7.41 3h3vK1 GLU 19 H 0.13 0.32 0.01 -0.55 8.60 8.51 3h3vK1 GLU 19 HA -0.23 0.08 0.40 -0.75 4.29 3.79 3h3vK1 GLU 19 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 3h3vK1 GLU 19 HB3 -0.02 0.03 0.06 -0.04 1.99 2.01 3h3vK1 GLU 19 HG2 0.13 -0.02 0.09 -0.04 2.34 2.50 3h3vK1 GLU 19 HG3 0.09 0.18 0.18 -0.04 2.34 2.75 3h3vK1 SER 20 H -0.00 0.15 -0.24 -0.55 8.46 7.82 3h3vK1 SER 20 HA -0.05 0.04 0.34 -0.75 4.49 4.07 3h3vK1 SER 20 HB2 0.03 0.04 0.10 -0.04 3.95 4.08 3h3vK1 SER 20 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 3h3vK1 TYR 21 H 0.07 0.74 -0.02 -0.55 8.29 8.53 3h3vK1 TYR 21 HA -0.09 0.00 0.33 -0.75 4.56 4.04 3h3vK1 TYR 21 HB2 -0.03 -0.04 0.02 -0.04 3.06 2.97 3h3vK1 TYR 21 HB3 -0.10 0.14 0.08 -0.04 2.98 3.06 3h3vK1 TYR 21 HD2 -0.24 0.00 -0.22 -0.04 7.15 6.66 3h3vK1 TYR 21 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.65 3h3vK1 LEU 22 H -0.39 0.65 -0.13 -0.55 8.37 7.95 3h3vK1 LEU 22 HA -0.54 0.02 0.37 -0.75 4.35 3.44 3h3vK1 LEU 22 HB2 -1.29 -0.01 0.10 -0.04 1.64 0.40 3h3vK1 LEU 22 HB3 -0.70 0.13 0.13 -0.04 1.64 1.16 3h3vK1 LEU 22 HG -0.29 -0.02 -0.07 -0.04 1.64 1.22 3h3vK1 LEU 22 HD13 -0.22 -0.02 0.12 -0.04 0.93 0.77 3h3vK1 LEU 22 HD23 -0.33 -0.01 -0.01 -0.04 0.89 0.50 3h3vK1 ASN 23 H -0.24 0.33 -0.77 -0.55 8.53 7.31 3h3vK1 ASN 23 HA -0.16 -0.01 0.69 -0.75 4.76 4.53 3h3vK1 ASN 23 HB2 -0.13 0.36 0.17 -0.04 2.88 3.24 3h3vK1 ASN 23 HB3 -0.10 0.04 0.13 -0.04 2.79 2.81 3h3vK1 ASN 23 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.90 3h3vK1 ASN 23 HD22 -0.06 0.02 -0.05 -0.04 7.74 7.61 3h3vK1 LEU 24 H -0.18 0.62 0.14 -0.55 8.37 8.40 3h3vK1 LEU 24 HA -0.10 -0.06 0.29 -0.75 4.35 3.73 3h3vK1 LEU 24 HB2 -0.17 0.05 0.07 -0.04 1.64 1.54 3h3vK1 LEU 24 HB3 -0.09 -0.01 0.15 -0.04 1.64 1.64 3h3vK1 LEU 24 HG -0.05 0.01 -0.12 -0.04 1.64 1.44 3h3vK1 LEU 24 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 3h3vK1 LEU 24 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 3h3vK1 LEU 25 H -0.20 0.12 -1.88 -0.55 8.37 5.85 3h3vK1 LEU 25 HA -0.17 0.11 0.77 -0.75 4.35 4.31 3h3vK1 LEU 25 HB2 -0.30 0.16 -0.08 -0.04 1.64 1.39 3h3vK1 LEU 25 HB3 -0.18 -0.03 -0.07 -0.04 1.64 1.32 3h3vK1 LEU 25 HG -0.65 0.13 -0.34 -0.04 1.64 0.74 3h3vK1 LEU 25 HD13 -0.35 -0.03 -0.08 -0.04 0.93 0.43 3h3vK1 LEU 25 HD23 -0.19 -0.03 -0.05 -0.04 0.89 0.59 3h3vK1 GLN 26 H -0.15 0.27 0.13 -0.55 8.47 8.18 3h3vK1 GLN 26 HA -0.07 0.05 0.43 -0.75 4.36 4.01 3h3vK1 GLN 26 HB2 -0.09 0.05 0.21 -0.04 2.15 2.28 3h3vK1 GLN 26 HB3 -0.08 -0.10 0.24 -0.04 2.02 2.04 3h3vK1 GLN 26 HG2 -0.05 0.03 -0.08 -0.04 2.40 2.27 3h3vK1 GLN 26 HG3 -0.05 -0.01 0.06 -0.04 2.39 2.35 3h3vK1 GLN 26 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 3h3vK1 GLN 26 HE22 -0.03 0.00 0.02 -0.04 7.69 7.64 3h3vK1 GLU 27 H -0.08 0.15 0.06 -0.55 8.60 8.18 3h3vK1 GLU 27 HA -0.05 0.08 0.44 -0.75 4.29 4.01 3h3vK1 GLU 27 HB2 -0.07 0.09 0.18 -0.04 2.09 2.25 3h3vK1 GLU 27 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.97 3h3vK1 GLU 27 HG2 -0.04 0.02 0.03 -0.04 2.34 2.31 3h3vK1 GLU 27 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.29 3h3vK1 ASP 28 H -0.06 0.12 -0.06 -0.55 8.40 7.85 3h3vK1 ASP 28 HA -0.04 0.06 0.28 -0.75 4.63 4.17 3h3vK1 ASP 28 HB2 -0.06 -0.02 0.02 -0.04 2.71 2.61 3h3vK1 ASP 28 HB3 -0.04 0.02 0.10 -0.04 2.70 2.74 3h3vK1 GLU 29 H -0.05 0.94 -0.72 -0.55 8.60 8.22 3h3vK1 GLU 29 HA -0.06 0.31 0.26 -0.75 4.29 4.04 3h3vK1 GLU 29 HB2 -0.03 -0.12 0.12 -0.04 2.09 2.01 3h3vK1 GLU 29 HB3 -0.04 -0.10 0.05 -0.04 1.99 1.86 3h3vK1 GLU 29 HG2 -0.04 0.07 0.16 -0.04 2.34 2.49 3h3vK1 GLU 29 HG3 -0.04 0.36 0.25 -0.04 2.34 2.87 3h3vK1 LEU 30 H -0.08 0.25 0.14 -0.55 8.37 8.13 3h3vK1 LEU 30 HA -0.03 0.09 0.85 -0.75 4.35 4.50 3h3vK1 LEU 30 HB2 -0.07 0.25 0.08 -0.04 1.64 1.86 3h3vK1 LEU 30 HB3 -0.03 -0.22 0.19 -0.04 1.64 1.53 3h3vK1 LEU 30 HG -0.04 0.57 -0.19 -0.04 1.64 1.94 3h3vK1 LEU 30 HD13 -0.03 -0.06 -0.01 -0.04 0.93 0.79 3h3vK1 LEU 30 HD23 -0.02 -0.04 0.12 -0.04 0.89 0.91 3h3vK1 ASP 31 H -0.02 0.11 0.20 -0.55 8.40 8.14 3h3vK1 ASP 31 HA -0.02 0.22 0.86 -0.75 4.63 4.94 3h3vK1 ASP 31 HB2 0.01 -0.04 0.06 -0.04 2.71 2.69 3h3vK1 ASP 31 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 3h3vK1 GLU 32 H 0.03 0.21 0.14 -0.55 8.60 8.42 3h3vK1 GLU 32 HA 0.16 0.12 0.31 -0.75 4.29 4.13 3h3vK1 GLU 32 HB2 0.07 -0.09 0.20 -0.04 2.09 2.23 3h3vK1 GLU 32 HB3 0.13 0.05 0.07 -0.04 1.99 2.19 3h3vK1 GLU 32 HG2 0.11 0.07 0.07 -0.04 2.34 2.55 3h3vK1 GLU 32 HG3 0.24 0.07 0.05 -0.04 2.34 2.66 3h3vK1 GLY 33 H 0.05 0.14 0.00 -0.55 8.43 8.08 3h3vK1 GLY 33 HA2 0.05 0.04 0.31 -0.51 4.01 3.89 3h3vK1 GLY 33 HA3 0.03 0.05 0.26 -0.51 4.01 3.84 3h3vK1 THR 34 H 0.03 0.11 -0.52 -0.55 8.28 7.35 3h3vK1 THR 34 HA 0.02 0.03 0.52 -0.75 4.39 4.20 3h3vK1 THR 34 HB 0.00 0.10 0.23 -0.04 4.32 4.61 3h3vK1 THR 34 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 3h3vK1 ALA 35 H 0.03 0.59 0.17 -0.55 8.40 8.63 3h3vK1 ALA 35 HA 0.01 -0.00 0.34 -0.75 4.34 3.93 3h3vK1 ALA 35 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 3h3vK1 LEU 36 H 0.18 0.41 -0.22 -0.55 8.37 8.19 3h3vK1 LEU 36 HA 0.11 -0.04 0.30 -0.75 4.35 3.97 3h3vK1 LEU 36 HB2 0.06 0.05 -0.03 -0.04 1.64 1.69 3h3vK1 LEU 36 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 3h3vK1 LEU 36 HG 0.19 0.02 -0.17 -0.04 1.64 1.65 3h3vK1 LEU 36 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 3h3vK1 LEU 36 HD23 -0.22 -0.00 -0.07 -0.04 0.89 0.56 3h3vK1 SER 37 H 0.05 0.49 -0.15 -0.55 8.46 8.30 3h3vK1 SER 37 HA 0.03 -0.01 0.21 -0.75 4.49 3.97 3h3vK1 SER 37 HB2 0.02 0.14 0.27 -0.04 3.95 4.34 3h3vK1 SER 37 HB3 0.02 -0.09 -0.01 -0.04 3.93 3.80 3h3vK1 ARG 38 H 0.03 0.64 -0.28 -0.55 8.46 8.31 3h3vK1 ARG 38 HA 0.01 -0.03 0.45 -0.75 4.34 4.02 3h3vK1 ARG 38 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 3h3vK1 ARG 38 HB3 0.02 0.21 0.19 -0.04 1.80 2.19 3h3vK1 ARG 38 HG2 0.01 -0.03 -0.16 -0.04 1.67 1.45 3h3vK1 ARG 38 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 3h3vK1 ARG 38 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3h3vK1 ARG 38 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 3h3vK1 LEU 39 H 0.05 0.61 0.07 -0.55 8.37 8.55 3h3vK1 LEU 39 HA 0.03 -0.02 0.33 -0.75 4.35 3.93 3h3vK1 LEU 39 HB2 0.07 0.08 0.16 -0.04 1.64 1.91 3h3vK1 LEU 39 HB3 0.05 -0.14 0.19 -0.04 1.64 1.70 3h3vK1 LEU 39 HG 0.05 0.03 0.02 -0.04 1.64 1.70 3h3vK1 LEU 39 HD13 0.20 0.04 -0.35 -0.04 0.93 0.79 3h3vK1 LEU 39 HD23 0.06 -0.04 -0.02 -0.04 0.89 0.85 3h3vK1 GLY 40 H 0.02 0.45 -1.09 -0.55 8.43 7.27 3h3vK1 GLY 40 HA2 0.02 0.05 0.29 -0.51 4.01 3.85 3h3vK1 GLY 40 HA3 0.02 -0.00 0.45 -0.51 4.01 3.96 3h3vK1 LEU 41 H 0.02 0.29 -0.62 -0.55 8.37 7.52 3h3vK1 LEU 41 HA 0.01 -0.03 0.40 -0.75 4.35 3.98 3h3vK1 LEU 41 HB2 0.01 -0.03 -0.06 -0.04 1.64 1.52 3h3vK1 LEU 41 HB3 0.00 -0.05 -0.27 -0.04 1.64 1.28 3h3vK1 LEU 41 HG 0.02 0.09 -0.13 -0.04 1.64 1.58 3h3vK1 LEU 41 HD13 -0.04 0.02 0.00 -0.04 0.93 0.87 3h3vK1 LEU 41 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.73 3h3vK1 LYS 42 H 0.02 0.29 0.20 -0.55 8.42 8.37 3h3vK1 LYS 42 HA 0.03 0.15 0.41 -0.75 4.32 4.16 3h3vK1 LYS 42 HB2 0.02 0.12 0.07 -0.04 1.87 2.04 3h3vK1 LYS 42 HB3 0.03 -0.13 0.18 -0.04 1.79 1.83 3h3vK1 LYS 42 HG2 0.04 -0.06 -0.25 -0.04 1.46 1.14 3h3vK1 LYS 42 HG3 0.02 0.03 -0.03 -0.04 1.46 1.45 3h3vK1 LYS 42 HD2 0.02 0.05 0.01 -0.04 1.69 1.72 3h3vK1 LYS 42 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 3h3vK1 LYS 42 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 3h3vK1 LYS 42 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3h3vK1 ARG 43 H 0.06 0.06 0.08 -0.55 8.46 8.10 3h3vK1 ARG 43 HA 0.15 0.24 0.76 -0.75 4.34 4.74 3h3vK1 ARG 43 HB2 0.27 -0.04 0.09 -0.04 1.90 2.19 3h3vK1 ARG 43 HB3 0.13 0.11 0.08 -0.04 1.80 2.08 3h3vK1 ARG 43 HG2 0.04 -0.21 0.03 -0.04 1.67 1.49 3h3vK1 ARG 43 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 3h3vK1 ARG 43 HD2 0.04 0.10 0.05 -0.04 3.22 3.37 3h3vK1 ARG 43 HD3 0.05 -0.06 0.15 -0.04 3.22 3.31 3h3vK1 TYR 44 H 0.68 0.00 0.15 -0.55 8.29 8.57 3h3vK1 TYR 44 HA -0.00 0.11 0.28 -0.75 4.56 4.20 3h3vK1 TYR 44 HB2 0.01 0.02 -0.05 -0.04 3.06 3.00 3h3vK1 TYR 44 HB3 0.01 0.10 0.12 -0.04 2.98 3.17 3h3vK1 TYR 44 HD2 0.01 0.02 0.11 -0.04 7.15 7.24 3h3vK1 TYR 44 HE2 0.01 0.04 0.03 -0.04 6.85 6.89 3h3vK1 CYS 45 H -0.14 0.13 -0.21 -0.55 8.50 7.73 3h3vK1 CYS 45 HA -0.07 0.10 0.40 -0.75 4.58 4.26 3h3vK1 CYS 45 HB2 -0.05 -0.11 0.04 -0.04 2.97 2.81 3h3vK1 CYS 45 HB3 -0.17 0.09 0.10 -0.04 2.97 2.95 3h3vK1 CYS 46 H 0.00 0.24 -0.12 -0.55 8.50 8.07 3h3vK1 CYS 46 HA -0.05 0.03 0.44 -0.75 4.58 4.24 3h3vK1 CYS 46 HB2 0.01 0.09 -0.08 -0.04 2.97 2.95 3h3vK1 CYS 46 HB3 -0.02 0.07 0.07 -0.04 2.97 3.05 3h3vK1 ARG 47 H 0.05 0.09 -0.60 -0.55 8.46 7.44 3h3vK1 ARG 47 HA -0.00 0.09 0.37 -0.75 4.34 4.04 3h3vK1 ARG 47 HB2 0.10 -0.12 0.19 -0.04 1.90 2.02 3h3vK1 ARG 47 HB3 0.04 -0.02 -0.07 -0.04 1.80 1.71 3h3vK1 ARG 47 HG2 0.03 0.07 -0.19 -0.04 1.67 1.55 3h3vK1 ARG 47 HG3 0.06 0.03 -0.71 -0.04 1.67 1.02 3h3vK1 ARG 47 HD2 0.05 -0.14 -0.15 -0.04 3.22 2.94 3h3vK1 ARG 47 HD3 0.03 -0.07 -0.07 -0.04 3.22 3.07 3h3vK1 ARG 48 H 0.05 0.62 0.12 -0.55 8.46 8.69 3h3vK1 ARG 48 HA 0.02 0.01 0.26 -0.75 4.34 3.87 3h3vK1 ARG 48 HB2 0.03 0.02 -0.03 -0.04 1.90 1.87 3h3vK1 ARG 48 HB3 0.06 -0.03 0.07 -0.04 1.80 1.85 3h3vK1 ARG 48 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.57 3h3vK1 ARG 48 HG3 0.01 0.18 0.14 -0.04 1.67 1.96 3h3vK1 ARG 48 HD2 -0.04 0.16 -0.55 -0.04 3.22 2.75 3h3vK1 ARG 48 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.06 3h3vK1 MET 49 H -0.05 0.29 -0.46 -0.55 8.47 7.70 3h3vK1 MET 49 HA -0.15 -0.01 0.32 -0.75 4.52 3.92 3h3vK1 MET 49 HB2 -0.12 0.09 0.15 -0.04 2.15 2.23 3h3vK1 MET 49 HB3 -0.12 0.08 0.07 -0.04 2.03 2.02 3h3vK1 MET 49 HG2 -0.22 -0.04 -0.06 -0.04 2.63 2.27 3h3vK1 MET 49 HG3 -0.25 0.09 -0.08 -0.04 2.56 2.27 3h3vK1 MET 49 HE3 -0.20 -0.12 0.13 -0.04 2.10 1.87 3h3vK1 ILE 50 H -0.09 0.31 -0.16 -0.55 8.25 7.76 3h3vK1 ILE 50 HA -0.08 0.06 0.45 -0.75 4.18 3.86 3h3vK1 ILE 50 HB -0.21 0.04 0.13 -0.04 1.89 1.81 3h3vK1 ILE 50 HG12 -0.09 0.04 0.06 -0.04 1.49 1.46 3h3vK1 ILE 50 HG13 -0.08 -0.04 -0.00 -0.04 1.21 1.05 3h3vK1 ILE 50 HG23 -0.51 -0.01 -0.24 -0.04 0.93 0.13 3h3vK1 ILE 50 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 3h3vK1 LEU 51 H -0.10 0.45 0.01 -0.55 8.37 8.19 3h3vK1 LEU 51 HA -0.03 -0.02 0.28 -0.75 4.35 3.83 3h3vK1 LEU 51 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.51 3h3vK1 LEU 51 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.51 3h3vK1 LEU 51 HG 0.04 0.04 -0.15 -0.04 1.64 1.53 3h3vK1 LEU 51 HD13 0.09 -0.01 0.08 -0.04 0.93 1.05 3h3vK1 LEU 51 HD23 0.04 -0.04 -0.08 -0.04 0.89 0.77 3h3vK1 THR 52 H 0.01 0.36 -0.75 -0.55 8.28 7.36 3h3vK1 THR 52 HA 0.05 0.15 1.03 -0.75 4.39 4.87 3h3vK1 THR 52 HB 0.01 0.07 0.02 -0.04 4.32 4.38 3h3vK1 THR 52 HG23 0.02 -0.04 -0.19 -0.04 1.22 0.97 3h3vK1 HIS 53 H 0.04 0.42 0.14 -0.55 8.41 8.46 3h3vK1 HIS 53 HA -0.09 -0.11 0.37 -0.75 4.63 4.04 3h3vK1 HIS 53 HB2 -0.21 0.00 0.18 -0.04 3.26 3.19 3h3vK1 HIS 53 HB3 -0.24 0.06 0.21 -0.04 3.20 3.19 3h3vK1 HIS 53 HD2 -0.23 0.06 -0.07 -0.04 6.97 6.67 3h3vK1 HIS 53 HE1 -0.79 -0.18 -0.40 -0.04 7.75 6.33 3h3vK1 VAL 54 H -0.40 0.09 0.19 -0.55 8.24 7.57 3h3vK1 VAL 54 HA -0.08 0.18 0.88 -0.75 4.13 4.37 3h3vK1 VAL 54 HB -0.15 -0.03 0.17 -0.04 2.12 2.06 3h3vK1 VAL 54 HG13 -0.09 -0.07 -0.15 -0.04 0.97 0.61 3h3vK1 VAL 54 HG23 -0.02 0.05 0.01 -0.04 0.95 0.95 3h3vK1 ASP 55 H 0.00 0.20 0.06 -0.55 8.40 8.10 3h3vK1 ASP 55 HA -0.15 0.23 0.52 -0.75 4.63 4.48 3h3vK1 ASP 55 HB2 0.24 0.10 0.06 -0.04 2.71 3.07 3h3vK1 ASP 55 HB3 0.21 -0.02 0.20 -0.04 2.70 3.04 3h3vK1 LEU 56 H -0.12 0.36 -0.30 -0.55 8.37 7.76 3h3vK1 LEU 56 HA -0.16 -0.02 0.31 -0.75 4.35 3.73 3h3vK1 LEU 56 HB2 0.15 0.04 0.11 -0.04 1.64 1.90 3h3vK1 LEU 56 HB3 -0.53 -0.04 0.00 -0.04 1.64 1.03 3h3vK1 LEU 56 HG -0.08 0.13 0.05 -0.04 1.64 1.70 3h3vK1 LEU 56 HD13 0.03 0.00 0.02 -0.04 0.93 0.93 3h3vK1 LEU 56 HD23 -0.12 -0.02 -0.01 -0.04 0.89 0.69 3h3vK1 ILE 57 H 0.19 0.70 -0.18 -0.55 8.25 8.41 3h3vK1 ILE 57 HA 0.79 0.01 0.34 -0.75 4.18 4.56 3h3vK1 ILE 57 HB 0.16 0.02 0.08 -0.04 1.89 2.11 3h3vK1 ILE 57 HG12 0.13 0.03 -0.31 -0.04 1.49 1.30 3h3vK1 ILE 57 HG13 0.15 -0.00 0.01 -0.04 1.21 1.32 3h3vK1 ILE 57 HG23 0.09 0.05 0.01 -0.04 0.93 1.04 3h3vK1 ILE 57 HD13 0.06 0.01 -0.03 -0.04 0.88 0.88 3h3vK1 GLU 58 H 0.08 0.44 -0.26 -0.55 8.60 8.32 3h3vK1 GLU 58 HA 0.07 -0.01 0.37 -0.75 4.29 3.97 3h3vK1 GLU 58 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 3h3vK1 GLU 58 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 3h3vK1 GLU 58 HG2 0.16 -0.00 0.11 -0.04 2.34 2.56 3h3vK1 GLU 58 HG3 0.15 -0.01 0.05 -0.04 2.34 2.49 3h3vK1 LYS 59 H -0.10 0.52 0.02 -0.55 8.42 8.31 3h3vK1 LYS 59 HA -0.14 0.05 0.49 -0.75 4.32 3.96 3h3vK1 LYS 59 HB2 -0.32 0.07 0.12 -0.04 1.87 1.70 3h3vK1 LYS 59 HB3 -0.26 -0.03 0.03 -0.04 1.79 1.50 3h3vK1 LYS 59 HG2 -0.12 0.00 0.03 -0.04 1.46 1.33 3h3vK1 LYS 59 HG3 -0.09 -0.04 0.02 -0.04 1.46 1.31 3h3vK1 LYS 59 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.50 3h3vK1 LYS 59 HD3 -0.12 -0.01 0.00 -0.04 1.68 1.52 3h3vK1 LYS 59 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 3h3vK1 LYS 59 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.88 3h3vK1 PHE 60 H -0.07 0.31 -0.25 -0.55 8.34 7.78 3h3vK1 PHE 60 HA 0.08 0.00 0.39 -0.75 4.62 4.34 3h3vK1 PHE 60 HB2 0.03 0.14 0.22 -0.04 3.15 3.50 3h3vK1 PHE 60 HB3 0.08 -0.03 -0.03 -0.04 3.06 3.04 3h3vK1 PHE 60 HD2 0.10 -0.05 -0.08 -0.04 7.28 7.21 3h3vK1 PHE 60 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 3h3vK1 PHE 60 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 3h3vK1 LEU 61 H 0.15 0.73 -0.02 -0.55 8.37 8.67 3h3vK1 LEU 61 HA 0.11 -0.01 0.37 -0.75 4.35 4.06 3h3vK1 LEU 61 HB2 0.05 0.19 0.10 -0.04 1.64 1.95 3h3vK1 LEU 61 HB3 0.06 -0.04 0.06 -0.04 1.64 1.67 3h3vK1 LEU 61 HG 0.12 0.00 0.00 -0.04 1.64 1.73 3h3vK1 LEU 61 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.80 3h3vK1 LEU 61 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 3h3vK1 ARG 62 H -0.07 0.24 -0.59 -0.55 8.46 7.48 3h3vK1 ARG 62 HA -0.02 0.06 0.53 -0.75 4.34 4.16 3h3vK1 ARG 62 HB2 -0.11 0.05 0.16 -0.04 1.90 1.96 3h3vK1 ARG 62 HB3 -0.22 -0.00 0.06 -0.04 1.80 1.60 3h3vK1 ARG 62 HG2 -0.06 -0.02 0.14 -0.04 1.67 1.70 3h3vK1 ARG 62 HG3 -0.04 -0.02 0.07 -0.04 1.67 1.64 3h3vK1 ARG 62 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 3h3vK1 ARG 62 HD3 -0.10 -0.01 0.04 -0.04 3.22 3.12 3h3vK1 TYR 63 H 0.05 0.30 -0.57 -0.55 8.29 7.52 3h3vK1 TYR 63 HA 0.03 0.03 0.53 -0.75 4.56 4.40 3h3vK1 TYR 63 HB2 0.07 0.26 0.12 -0.04 3.06 3.48 3h3vK1 TYR 63 HB3 0.05 -0.23 0.14 -0.04 2.98 2.89 3h3vK1 TYR 63 HD2 0.10 0.03 0.09 -0.04 7.15 7.32 3h3vK1 TYR 63 HE2 0.07 -0.05 -0.02 -0.04 6.85 6.80 3h3vK1 ASN 64 H 0.19 0.02 0.08 -0.55 8.53 8.28 3h3vK1 ASN 64 HA 0.08 0.39 1.22 -0.75 4.76 5.70 3h3vK1 ASN 64 HB2 0.09 -0.01 0.01 -0.04 2.88 2.92 3h3vK1 ASN 64 HB3 0.06 -0.01 0.19 -0.04 2.79 2.99 3h3vK1 ASN 64 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 3h3vK1 ASN 64 HD22 0.05 0.10 -0.01 -0.04 7.74 7.83 3h3vK1 PRO 65 HA 0.03 0.18 0.36 -0.51 4.44 4.49 3h3vK1 PRO 65 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 3h3vK1 PRO 65 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 3h3vK1 PRO 65 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 3h3vK1 PRO 65 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 3h3vK1 PRO 65 HD2 0.03 0.01 0.18 -0.04 3.68 3.87 3h3vK1 PRO 65 HD3 0.03 0.11 0.14 -0.04 3.65 3.89