============================================================================= 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. HIS 3 0.900 13.592 -42.211 -24.879 -99.200 -91.000 HIS 4 0.900 12.049 -34.251 -22.242 -99.200 -91.000 HIS 5 0.900 20.268 -33.936 -24.389 -99.200 -91.000 HIS 6 0.900 14.937 -30.090 -28.386 -99.200 -91.000 HIS 7 0.900 22.668 -28.239 -27.119 -99.200 -91.000 HIS 8 0.900 18.388 -21.613 -26.039 -99.200 -91.000 HIS 10 0.900 11.463 -22.838 -22.487 -99.200 -91.000 TYR 59 0.840 -2.765 -7.713 -2.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvuA16 MET 1 HA 0.05 -0.15 0.20 -0.75 4.52 3.87 2kvuA16 MET 1 HB2 0.03 0.01 0.07 -0.04 2.15 2.23 2kvuA16 MET 1 HB3 0.04 -0.02 -0.07 -0.04 2.03 1.94 2kvuA16 MET 1 HG2 0.03 -0.03 0.03 -0.04 2.63 2.62 2kvuA16 MET 1 HG3 0.02 0.01 0.04 -0.04 2.56 2.59 2kvuA16 MET 1 HE3 0.02 -0.00 -0.02 -0.04 2.10 2.06 2kvuA16 GLY 2 H 0.10 0.03 0.02 -0.55 8.43 8.03 2kvuA16 GLY 2 HA2 0.11 -0.07 0.35 -0.51 4.01 3.89 2kvuA16 GLY 2 HA3 0.12 0.15 0.42 -0.51 4.01 4.18 2kvuA16 HIS 3 H 0.22 0.08 0.05 -0.55 8.41 8.23 2kvuA16 HIS 3 HA -0.10 0.21 0.80 -0.75 4.63 4.78 2kvuA16 HIS 3 HB2 -0.03 -0.05 0.20 -0.04 3.26 3.34 2kvuA16 HIS 3 HB3 -0.06 0.04 0.10 -0.04 3.20 3.24 2kvuA16 HIS 3 HD2 -0.01 -0.11 -0.10 -0.04 6.97 6.70 2kvuA16 HIS 3 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 2kvuA16 HIS 4 H -0.22 0.42 -0.08 -0.55 8.41 8.00 2kvuA16 HIS 4 HA -0.03 0.03 0.43 -0.75 4.63 4.31 2kvuA16 HIS 4 HB2 0.01 -0.05 -0.03 -0.04 3.26 3.15 2kvuA16 HIS 4 HB3 0.02 0.01 -0.03 -0.04 3.20 3.16 2kvuA16 HIS 4 HD2 -0.05 -0.06 -0.15 -0.04 6.97 6.66 2kvuA16 HIS 4 HE1 -0.03 0.03 0.06 -0.04 7.75 7.76 2kvuA16 HIS 5 H -0.13 0.18 0.07 -0.55 8.41 7.99 2kvuA16 HIS 5 HA -0.05 0.09 0.45 -0.75 4.63 4.36 2kvuA16 HIS 5 HB2 -0.11 0.12 -0.10 -0.04 3.26 3.14 2kvuA16 HIS 5 HB3 -0.14 -0.03 0.10 -0.04 3.20 3.09 2kvuA16 HIS 5 HD2 -0.20 -0.08 -0.31 -0.04 6.97 6.33 2kvuA16 HIS 5 HE1 -0.08 -0.01 -0.02 -0.04 7.75 7.60 2kvuA16 HIS 6 H -0.16 0.29 0.09 -0.55 8.41 8.09 2kvuA16 HIS 6 HA 0.02 0.19 0.82 -0.75 4.63 4.91 2kvuA16 HIS 6 HB2 -0.00 0.04 -0.11 -0.04 3.26 3.15 2kvuA16 HIS 6 HB3 0.06 -0.12 -0.06 -0.04 3.20 3.04 2kvuA16 HIS 6 HD2 0.12 -0.03 0.11 -0.04 6.97 7.11 2kvuA16 HIS 6 HE1 0.05 0.01 -0.05 -0.04 7.75 7.72 2kvuA16 HIS 7 H 0.30 0.15 0.13 -0.55 8.41 8.44 2kvuA16 HIS 7 HA -0.04 0.18 0.56 -0.75 4.63 4.57 2kvuA16 HIS 7 HB2 0.02 -0.04 0.13 -0.04 3.26 3.34 2kvuA16 HIS 7 HB3 -0.08 0.05 0.05 -0.04 3.20 3.18 2kvuA16 HIS 7 HD2 0.13 -0.02 0.07 -0.04 6.97 7.11 2kvuA16 HIS 7 HE1 0.06 0.01 -0.01 -0.04 7.75 7.76 2kvuA16 HIS 8 H 0.23 0.03 -0.05 -0.55 8.41 8.08 2kvuA16 HIS 8 HA 0.07 0.21 0.52 -0.75 4.63 4.67 2kvuA16 HIS 8 HB2 0.04 -0.04 0.13 -0.04 3.26 3.35 2kvuA16 HIS 8 HB3 0.08 0.02 0.21 -0.04 3.20 3.47 2kvuA16 HIS 8 HD2 0.04 -0.03 0.00 -0.04 6.97 6.94 2kvuA16 HIS 8 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2kvuA16 SER 9 H 0.02 0.42 -0.87 -0.55 8.46 7.49 2kvuA16 SER 9 HA -0.11 0.05 0.58 -0.75 4.49 4.26 2kvuA16 SER 9 HB2 -0.04 0.04 0.15 -0.04 3.95 4.05 2kvuA16 SER 9 HB3 -0.06 0.04 0.07 -0.04 3.93 3.93 2kvuA16 HIS 10 H -0.24 0.35 0.09 -0.55 8.41 8.06 2kvuA16 HIS 10 HA 0.03 0.07 0.36 -0.75 4.63 4.34 2kvuA16 HIS 10 HB2 0.02 -0.02 0.04 -0.04 3.26 3.27 2kvuA16 HIS 10 HB3 0.06 0.00 0.02 -0.04 3.20 3.24 2kvuA16 HIS 10 HD2 -0.00 0.04 -0.65 -0.04 6.97 6.32 2kvuA16 HIS 10 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.66 2kvuA16 MET 11 H 0.15 0.11 0.09 -0.55 8.47 8.27 2kvuA16 MET 11 HA 0.04 0.12 0.49 -0.75 4.52 4.42 2kvuA16 MET 11 HB2 0.05 -0.01 0.16 -0.04 2.15 2.31 2kvuA16 MET 11 HB3 0.04 0.05 -0.03 -0.04 2.03 2.05 2kvuA16 MET 11 HG2 0.03 0.06 -0.02 -0.04 2.63 2.66 2kvuA16 MET 11 HG3 0.05 -0.06 0.07 -0.04 2.56 2.58 2kvuA16 MET 11 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 2kvuA16 SER 12 H 0.04 0.23 0.14 -0.55 8.46 8.32 2kvuA16 SER 12 HA 0.12 0.08 0.63 -0.75 4.49 4.57 2kvuA16 SER 12 HB2 0.01 -0.00 0.21 -0.04 3.95 4.12 2kvuA16 SER 12 HB3 0.04 -0.00 0.05 -0.04 3.93 3.97 2kvuA16 THR 13 H 0.04 0.38 0.16 -0.55 8.28 8.31 2kvuA16 THR 13 HA 0.02 0.17 0.77 -0.75 4.39 4.60 2kvuA16 THR 13 HB 0.02 -0.00 -0.03 -0.04 4.32 4.27 2kvuA16 THR 13 HG23 0.01 0.04 -0.01 -0.04 1.22 1.21 2kvuA16 PRO 14 HA 0.00 -0.01 0.43 -0.51 4.44 4.35 2kvuA16 PRO 14 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 2kvuA16 PRO 14 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2kvuA16 PRO 14 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2kvuA16 PRO 14 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2kvuA16 PRO 14 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 2kvuA16 PRO 14 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 2kvuA16 LEU 15 H 0.00 0.12 0.19 -0.55 8.37 8.14 2kvuA16 LEU 15 HA 0.00 0.18 0.94 -0.75 4.35 4.71 2kvuA16 LEU 15 HB2 -0.01 0.09 0.04 -0.04 1.64 1.72 2kvuA16 LEU 15 HB3 -0.01 -0.06 0.16 -0.04 1.64 1.70 2kvuA16 LEU 15 HG -0.00 0.01 -0.27 -0.04 1.64 1.33 2kvuA16 LEU 15 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2kvuA16 LEU 15 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2kvuA16 THR 16 H 0.00 0.23 0.17 -0.55 8.28 8.13 2kvuA16 THR 16 HA 0.01 0.18 0.97 -0.75 4.39 4.79 2kvuA16 THR 16 HB 0.01 0.03 -0.05 -0.04 4.32 4.27 2kvuA16 THR 16 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 2kvuA16 GLY 17 H 0.01 0.18 0.14 -0.55 8.43 8.21 2kvuA16 GLY 17 HA2 0.01 0.20 0.85 -0.51 4.01 4.55 2kvuA16 GLY 17 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 2kvuA16 LYS 18 H 0.02 -0.02 -0.15 -0.55 8.42 7.71 2kvuA16 LYS 18 HA 0.02 0.27 0.83 -0.75 4.32 4.69 2kvuA16 LYS 18 HB2 0.05 -0.05 0.10 -0.04 1.87 1.92 2kvuA16 LYS 18 HB3 0.07 0.17 0.03 -0.04 1.79 2.02 2kvuA16 LYS 18 HG2 0.02 -0.25 0.01 -0.04 1.46 1.20 2kvuA16 LYS 18 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 2kvuA16 LYS 18 HD2 0.03 0.11 -0.01 -0.04 1.69 1.78 2kvuA16 LYS 18 HD3 0.02 0.11 -0.17 -0.04 1.68 1.60 2kvuA16 LYS 18 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 2kvuA16 LYS 18 HE3 0.01 -0.13 -0.06 -0.04 2.99 2.77 2kvuA16 PRO 19 HA 0.02 -0.05 0.41 -0.51 4.44 4.31 2kvuA16 PRO 19 HB2 0.03 0.14 -0.10 -0.04 2.28 2.30 2kvuA16 PRO 19 HB3 0.02 -0.04 0.05 -0.04 2.02 2.00 2kvuA16 PRO 19 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 2kvuA16 PRO 19 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 2kvuA16 PRO 19 HD2 0.02 0.13 0.23 -0.04 3.68 4.02 2kvuA16 PRO 19 HD3 0.01 0.20 0.10 -0.04 3.65 3.91 2kvuA16 GLY 20 H 0.03 -0.02 0.16 -0.55 8.43 8.06 2kvuA16 GLY 20 HA2 0.06 0.22 0.64 -0.51 4.01 4.42 2kvuA16 GLY 20 HA3 0.03 -0.02 0.33 -0.51 4.01 3.84 2kvuA16 ALA 21 H 0.03 -0.07 0.09 -0.55 8.40 7.90 2kvuA16 ALA 21 HA 0.03 0.16 0.42 -0.75 4.34 4.20 2kvuA16 ALA 21 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 2kvuA16 LEU 22 H 0.02 0.12 0.12 -0.55 8.37 8.09 2kvuA16 LEU 22 HA 0.02 0.22 0.81 -0.75 4.35 4.65 2kvuA16 LEU 22 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.55 2kvuA16 LEU 22 HB3 0.02 0.04 -0.02 -0.04 1.64 1.65 2kvuA16 LEU 22 HG 0.06 0.04 -0.20 -0.04 1.64 1.50 2kvuA16 LEU 22 HD13 0.05 0.06 -0.26 -0.04 0.93 0.74 2kvuA16 LEU 22 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 2kvuA16 PRO 23 HA 0.01 0.04 0.54 -0.51 4.44 4.52 2kvuA16 PRO 23 HB2 0.00 -0.00 -0.13 -0.04 2.28 2.11 2kvuA16 PRO 23 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2kvuA16 PRO 23 HG2 0.00 0.00 -0.02 -0.04 2.03 1.97 2kvuA16 PRO 23 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 2kvuA16 PRO 23 HD2 0.01 0.13 0.18 -0.04 3.68 3.95 2kvuA16 PRO 23 HD3 0.01 0.18 0.07 -0.04 3.65 3.87 2kvuA16 ALA 24 H 0.01 0.14 0.13 -0.55 8.40 8.12 2kvuA16 ALA 24 HA 0.01 0.14 0.31 -0.75 4.34 4.05 2kvuA16 ALA 24 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2kvuA16 ASN 25 H 0.00 0.08 -0.24 -0.55 8.53 7.82 2kvuA16 ASN 25 HA 0.00 0.14 0.89 -0.75 4.76 5.04 2kvuA16 ASN 25 HB2 0.00 0.03 0.12 -0.04 2.88 3.00 2kvuA16 ASN 25 HB3 0.00 -0.09 0.02 -0.04 2.79 2.68 2kvuA16 ASN 25 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 2kvuA16 ASN 25 HD22 0.00 0.05 -0.04 -0.04 7.74 7.71 2kvuA16 LEU 26 H 0.00 0.28 0.08 -0.55 8.37 8.18 2kvuA16 LEU 26 HA 0.00 0.21 0.81 -0.75 4.35 4.62 2kvuA16 LEU 26 HB2 0.00 -0.01 0.06 -0.04 1.64 1.66 2kvuA16 LEU 26 HB3 0.00 -0.01 0.03 -0.04 1.64 1.62 2kvuA16 LEU 26 HG 0.01 0.23 -0.19 -0.04 1.64 1.65 2kvuA16 LEU 26 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2kvuA16 LEU 26 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 2kvuA16 ASP 27 H 0.00 0.08 0.10 -0.55 8.40 8.03 2kvuA16 ASP 27 HA 0.00 0.13 0.44 -0.75 4.63 4.45 2kvuA16 ASP 27 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 2kvuA16 ASP 27 HB3 0.00 0.04 0.05 -0.04 2.70 2.75 2kvuA16 ASP 28 H 0.00 -0.05 -0.55 -0.55 8.40 7.25 2kvuA16 ASP 28 HA -0.00 0.15 0.59 -0.75 4.63 4.62 2kvuA16 ASP 28 HB2 0.00 -0.05 -0.02 -0.04 2.71 2.60 2kvuA16 ASP 28 HB3 0.00 0.06 -0.10 -0.04 2.70 2.62 2kvuA16 MET 29 H -0.00 0.05 -0.57 -0.55 8.47 7.40 2kvuA16 MET 29 HA -0.00 0.02 0.46 -0.75 4.52 4.24 2kvuA16 MET 29 HB2 -0.00 0.20 0.06 -0.04 2.15 2.36 2kvuA16 MET 29 HB3 -0.00 -0.11 0.02 -0.04 2.03 1.90 2kvuA16 MET 29 HG2 -0.00 0.11 0.15 -0.04 2.63 2.85 2kvuA16 MET 29 HG3 -0.00 0.01 0.06 -0.04 2.56 2.59 2kvuA16 MET 29 HE3 -0.00 -0.02 -0.01 -0.04 2.10 2.02 2kvuA16 LYS 30 H -0.00 0.06 0.16 -0.55 8.42 8.08 2kvuA16 LYS 30 HA -0.00 0.26 0.64 -0.75 4.32 4.47 2kvuA16 LYS 30 HB2 -0.00 -0.15 0.11 -0.04 1.87 1.79 2kvuA16 LYS 30 HB3 -0.00 -0.07 0.19 -0.04 1.79 1.86 2kvuA16 LYS 30 HG2 -0.00 0.11 0.02 -0.04 1.46 1.54 2kvuA16 LYS 30 HG3 -0.00 0.05 0.08 -0.04 1.46 1.54 2kvuA16 LYS 30 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 2kvuA16 LYS 30 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 2kvuA16 LYS 30 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2kvuA16 LYS 30 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 2kvuA16 VAL 31 H -0.00 0.20 0.19 -0.55 8.24 8.07 2kvuA16 VAL 31 HA -0.01 0.15 0.42 -0.75 4.13 3.94 2kvuA16 VAL 31 HB -0.01 -0.02 0.15 -0.04 2.12 2.21 2kvuA16 VAL 31 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 2kvuA16 VAL 31 HG23 -0.00 0.01 0.12 -0.04 0.95 1.03 2kvuA16 ALA 32 H -0.01 0.08 -0.06 -0.55 8.40 7.87 2kvuA16 ALA 32 HA -0.01 0.15 0.43 -0.75 4.34 4.16 2kvuA16 ALA 32 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2kvuA16 GLU 33 H -0.01 -0.03 -0.42 -0.55 8.60 7.60 2kvuA16 GLU 33 HA -0.01 0.11 0.39 -0.75 4.29 4.03 2kvuA16 GLU 33 HB2 -0.01 0.07 0.14 -0.04 2.09 2.26 2kvuA16 GLU 33 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 2kvuA16 GLU 33 HG2 -0.01 -0.11 0.08 -0.04 2.34 2.26 2kvuA16 GLU 33 HG3 -0.00 0.04 0.10 -0.04 2.34 2.43 2kvuA16 LEU 34 H -0.01 0.50 -0.23 -0.55 8.37 8.09 2kvuA16 LEU 34 HA -0.02 0.07 0.45 -0.75 4.35 4.10 2kvuA16 LEU 34 HB2 -0.01 0.11 0.11 -0.04 1.64 1.81 2kvuA16 LEU 34 HB3 -0.02 0.00 -0.07 -0.04 1.64 1.51 2kvuA16 LEU 34 HG -0.01 0.28 -0.09 -0.04 1.64 1.77 2kvuA16 LEU 34 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 2kvuA16 LEU 34 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.83 2kvuA16 LYS 35 H -0.02 0.41 -0.23 -0.55 8.42 8.03 2kvuA16 LYS 35 HA -0.03 0.07 0.38 -0.75 4.32 3.98 2kvuA16 LYS 35 HB2 -0.01 0.06 0.15 -0.04 1.87 2.02 2kvuA16 LYS 35 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.76 2kvuA16 LYS 35 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 2kvuA16 LYS 35 HG3 -0.01 0.18 0.09 -0.04 1.46 1.68 2kvuA16 LYS 35 HD2 -0.01 -0.10 -0.05 -0.04 1.69 1.49 2kvuA16 LYS 35 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2kvuA16 LYS 35 HE2 -0.01 0.31 0.09 -0.04 2.99 3.34 2kvuA16 LYS 35 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2kvuA16 GLN 36 H -0.02 0.30 -0.43 -0.55 8.47 7.78 2kvuA16 GLN 36 HA -0.02 0.03 0.50 -0.75 4.36 4.11 2kvuA16 GLN 36 HB2 -0.02 0.26 0.22 -0.04 2.15 2.57 2kvuA16 GLN 36 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.95 2kvuA16 GLN 36 HG2 -0.01 0.25 0.04 -0.04 2.40 2.65 2kvuA16 GLN 36 HG3 -0.01 -0.08 0.00 -0.04 2.39 2.26 2kvuA16 GLN 36 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 2kvuA16 GLN 36 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 2kvuA16 GLU 37 H -0.03 0.39 -0.12 -0.55 8.60 8.30 2kvuA16 GLU 37 HA -0.04 0.04 0.42 -0.75 4.29 3.97 2kvuA16 GLU 37 HB2 -0.04 0.14 0.17 -0.04 2.09 2.32 2kvuA16 GLU 37 HB3 -0.05 0.04 -0.01 -0.04 1.99 1.93 2kvuA16 GLU 37 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 2kvuA16 GLU 37 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 2kvuA16 LEU 38 H -0.05 0.45 -0.23 -0.55 8.37 7.99 2kvuA16 LEU 38 HA -0.13 0.05 0.20 -0.75 4.35 3.72 2kvuA16 LEU 38 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.63 2kvuA16 LEU 38 HB3 -0.06 0.14 -0.28 -0.04 1.64 1.40 2kvuA16 LEU 38 HG -0.05 0.27 -0.05 -0.04 1.64 1.77 2kvuA16 LEU 38 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2kvuA16 LEU 38 HD23 -0.08 0.01 -0.14 -0.04 0.89 0.64 2kvuA16 LYS 39 H -0.04 0.63 -0.14 -0.55 8.42 8.32 2kvuA16 LYS 39 HA -0.04 0.02 0.39 -0.75 4.32 3.94 2kvuA16 LYS 39 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.83 2kvuA16 LYS 39 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.82 2kvuA16 LYS 39 HG2 -0.03 0.22 0.28 -0.04 1.46 1.89 2kvuA16 LYS 39 HG3 -0.02 0.02 -0.11 -0.04 1.46 1.31 2kvuA16 LYS 39 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.59 2kvuA16 LYS 39 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 2kvuA16 LYS 39 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2kvuA16 LYS 39 HE3 -0.02 0.05 -0.28 -0.04 2.99 2.69 2kvuA16 LEU 40 H -0.04 0.33 -0.43 -0.55 8.37 7.68 2kvuA16 LEU 40 HA -0.02 0.06 0.66 -0.75 4.35 4.29 2kvuA16 LEU 40 HB2 -0.03 0.08 0.16 -0.04 1.64 1.81 2kvuA16 LEU 40 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 2kvuA16 LEU 40 HG -0.02 0.21 0.08 -0.04 1.64 1.86 2kvuA16 LEU 40 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.79 2kvuA16 LEU 40 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2kvuA16 ARG 41 H -0.08 0.56 -0.04 -0.55 8.46 8.35 2kvuA16 ARG 41 HA -0.03 0.11 0.61 -0.75 4.34 4.27 2kvuA16 ARG 41 HB2 -0.26 0.01 -0.03 -0.04 1.90 1.57 2kvuA16 ARG 41 HB3 -0.17 0.02 0.11 -0.04 1.80 1.72 2kvuA16 ARG 41 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 2kvuA16 ARG 41 HG3 -0.06 0.02 0.07 -0.04 1.67 1.65 2kvuA16 ARG 41 HD2 -0.03 -0.12 -0.02 -0.04 3.22 3.01 2kvuA16 ARG 41 HD3 -0.11 -0.06 -0.10 -0.04 3.22 2.92 2kvuA16 SER 42 H -0.07 0.10 -0.63 -0.55 8.46 7.32 2kvuA16 SER 42 HA -0.04 -0.03 0.28 -0.75 4.49 3.94 2kvuA16 SER 42 HB2 0.02 0.22 0.10 -0.04 3.95 4.25 2kvuA16 SER 42 HB3 0.01 -0.10 0.09 -0.04 3.93 3.89 2kvuA16 LEU 43 H -0.08 0.49 0.13 -0.55 8.37 8.36 2kvuA16 LEU 43 HA -0.06 0.14 0.70 -0.75 4.35 4.37 2kvuA16 LEU 43 HB2 -0.18 -0.07 -0.06 -0.04 1.64 1.30 2kvuA16 LEU 43 HB3 -0.11 0.01 -0.09 -0.04 1.64 1.41 2kvuA16 LEU 43 HG -0.51 0.30 -0.42 -0.04 1.64 0.97 2kvuA16 LEU 43 HD13 -0.60 -0.03 -0.17 -0.04 0.93 0.09 2kvuA16 LEU 43 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.83 2kvuA16 PRO 44 HA -0.02 0.01 0.48 -0.51 4.44 4.40 2kvuA16 PRO 44 HB2 -0.01 0.06 0.05 -0.04 2.28 2.34 2kvuA16 PRO 44 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 2kvuA16 PRO 44 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2kvuA16 PRO 44 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2kvuA16 PRO 44 HD2 -0.01 0.12 0.19 -0.04 3.68 3.94 2kvuA16 PRO 44 HD3 -0.01 0.22 0.17 -0.04 3.65 3.98 2kvuA16 VAL 45 H -0.02 0.12 0.16 -0.55 8.24 7.96 2kvuA16 VAL 45 HA -0.02 0.20 0.55 -0.75 4.13 4.11 2kvuA16 VAL 45 HB -0.02 -0.04 0.15 -0.04 2.12 2.17 2kvuA16 VAL 45 HG13 -0.02 0.03 0.01 -0.04 0.97 0.94 2kvuA16 VAL 45 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 2kvuA16 SER 46 H -0.01 0.00 -0.33 -0.55 8.46 7.57 2kvuA16 SER 46 HA -0.01 0.07 0.62 -0.75 4.49 4.42 2kvuA16 SER 46 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.94 2kvuA16 SER 46 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 2kvuA16 GLY 47 H -0.00 0.11 0.14 -0.55 8.43 8.13 2kvuA16 GLY 47 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.77 2kvuA16 GLY 47 HA3 -0.00 0.26 0.72 -0.51 4.01 4.48 2kvuA16 THR 48 H -0.00 0.10 0.13 -0.55 8.28 7.96 2kvuA16 THR 48 HA -0.00 0.21 0.63 -0.75 4.39 4.47 2kvuA16 THR 48 HB -0.00 -0.07 0.18 -0.04 4.32 4.38 2kvuA16 THR 48 HG23 -0.00 0.04 0.06 -0.04 1.22 1.27 2kvuA16 LYS 49 H -0.00 0.18 0.17 -0.55 8.42 8.22 2kvuA16 LYS 49 HA -0.00 0.14 0.32 -0.75 4.32 4.03 2kvuA16 LYS 49 HB2 -0.00 0.01 0.17 -0.04 1.87 2.01 2kvuA16 LYS 49 HB3 -0.00 -0.06 0.17 -0.04 1.79 1.86 2kvuA16 LYS 49 HG2 -0.00 0.02 -0.24 -0.04 1.46 1.19 2kvuA16 LYS 49 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.37 2kvuA16 LYS 49 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.60 2kvuA16 LYS 49 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2kvuA16 LYS 49 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2kvuA16 LYS 49 HE3 -0.00 0.11 -0.02 -0.04 2.99 3.04 2kvuA16 THR 50 H -0.00 0.10 -0.08 -0.55 8.28 7.75 2kvuA16 THR 50 HA 0.00 0.12 0.34 -0.75 4.39 4.09 2kvuA16 THR 50 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 2kvuA16 THR 50 HG23 0.00 0.02 -0.03 -0.04 1.22 1.18 2kvuA16 GLU 51 H 0.00 0.02 -0.45 -0.55 8.60 7.62 2kvuA16 GLU 51 HA 0.00 0.08 0.43 -0.75 4.29 4.05 2kvuA16 GLU 51 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 2kvuA16 GLU 51 HB3 0.00 0.11 0.03 -0.04 1.99 2.09 2kvuA16 GLU 51 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 2kvuA16 GLU 51 HG3 0.00 -0.11 0.03 -0.04 2.34 2.21 2kvuA16 LEU 52 H -0.00 0.62 -0.19 -0.55 8.37 8.25 2kvuA16 LEU 52 HA -0.01 0.13 0.38 -0.75 4.35 4.10 2kvuA16 LEU 52 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 2kvuA16 LEU 52 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 2kvuA16 LEU 52 HG -0.01 0.19 -0.41 -0.04 1.64 1.37 2kvuA16 LEU 52 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 2kvuA16 LEU 52 HD23 -0.01 0.02 -0.40 -0.04 0.89 0.46 2kvuA16 ILE 53 H -0.00 0.54 -0.15 -0.55 8.25 8.09 2kvuA16 ILE 53 HA 0.00 0.06 0.42 -0.75 4.18 3.90 2kvuA16 ILE 53 HB 0.00 0.10 0.14 -0.04 1.89 2.09 2kvuA16 ILE 53 HG12 -0.00 0.03 -0.08 -0.04 1.49 1.39 2kvuA16 ILE 53 HG13 -0.00 0.28 0.01 -0.04 1.21 1.46 2kvuA16 ILE 53 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.73 2kvuA16 ILE 53 HD13 0.00 -0.05 -0.20 -0.04 0.88 0.60 2kvuA16 GLU 54 H 0.01 0.59 -0.14 -0.55 8.60 8.51 2kvuA16 GLU 54 HA 0.01 -0.00 0.40 -0.75 4.29 3.95 2kvuA16 GLU 54 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 2kvuA16 GLU 54 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2kvuA16 GLU 54 HG2 0.01 0.14 0.08 -0.04 2.34 2.53 2kvuA16 GLU 54 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 2kvuA16 ARG 55 H 0.01 0.58 -0.26 -0.55 8.46 8.24 2kvuA16 ARG 55 HA 0.03 -0.01 0.43 -0.75 4.34 4.05 2kvuA16 ARG 55 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 2kvuA16 ARG 55 HB3 -0.00 0.12 0.12 -0.04 1.80 1.99 2kvuA16 ARG 55 HG2 0.02 0.01 -0.09 -0.04 1.67 1.57 2kvuA16 ARG 55 HG3 0.03 -0.07 0.06 -0.04 1.67 1.64 2kvuA16 ARG 55 HD2 -0.03 0.08 -0.03 -0.04 3.22 3.21 2kvuA16 ARG 55 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 2kvuA16 LEU 56 H 0.01 0.52 -0.22 -0.55 8.37 8.13 2kvuA16 LEU 56 HA 0.02 0.09 0.47 -0.75 4.35 4.18 2kvuA16 LEU 56 HB2 0.01 0.13 0.21 -0.04 1.64 1.94 2kvuA16 LEU 56 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2kvuA16 LEU 56 HG -0.03 0.16 0.03 -0.04 1.64 1.77 2kvuA16 LEU 56 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.83 2kvuA16 LEU 56 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.67 2kvuA16 ARG 57 H 0.03 0.61 -0.06 -0.55 8.46 8.48 2kvuA16 ARG 57 HA 0.04 0.03 0.35 -0.75 4.34 4.00 2kvuA16 ARG 57 HB2 0.02 0.05 0.17 -0.04 1.90 2.10 2kvuA16 ARG 57 HB3 0.02 -0.04 0.03 -0.04 1.80 1.77 2kvuA16 ARG 57 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2kvuA16 ARG 57 HG3 0.02 0.36 0.05 -0.04 1.67 2.06 2kvuA16 ARG 57 HD2 0.01 -0.09 -0.10 -0.04 3.22 3.00 2kvuA16 ARG 57 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.07 2kvuA16 ALA 58 H 0.05 0.74 -0.12 -0.55 8.40 8.53 2kvuA16 ALA 58 HA 0.03 -0.01 0.49 -0.75 4.34 4.09 2kvuA16 ALA 58 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2kvuA16 TYR 59 H 0.16 0.41 -0.34 -0.55 8.29 7.96 2kvuA16 TYR 59 HA -0.00 -0.01 0.41 -0.75 4.56 4.21 2kvuA16 TYR 59 HB2 -0.00 0.08 0.18 -0.04 3.06 3.28 2kvuA16 TYR 59 HB3 -0.00 0.13 0.19 -0.04 2.98 3.26 2kvuA16 TYR 59 HD2 -0.00 -0.03 -0.07 -0.04 7.15 7.01 2kvuA16 TYR 59 HE2 -0.00 0.02 0.03 -0.04 6.85 6.86 2kvuA16 GLN 60 H 0.12 0.45 -0.20 -0.55 8.47 8.30 2kvuA16 GLN 60 HA -0.00 0.17 0.57 -0.75 4.36 4.35 2kvuA16 GLN 60 HB2 0.09 0.09 0.08 -0.04 2.15 2.37 2kvuA16 GLN 60 HB3 0.04 -0.03 -0.00 -0.04 2.02 1.98 2kvuA16 GLN 60 HG2 0.07 0.42 0.13 -0.04 2.40 2.98 2kvuA16 GLN 60 HG3 0.05 -0.23 0.01 -0.04 2.39 2.18 2kvuA16 GLN 60 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.79 2kvuA16 GLN 60 HE22 0.02 0.26 -0.35 -0.04 7.69 7.57 2kvuA16 ASP 61 H 0.02 0.37 -0.24 -0.55 8.40 8.00 2kvuA16 ASP 61 HA -0.01 0.02 0.45 -0.75 4.63 4.33 2kvuA16 ASP 61 HB2 0.01 0.03 0.15 -0.04 2.71 2.85 2kvuA16 ASP 61 HB3 -0.00 0.12 0.23 -0.04 2.70 3.01 2kvuA16 GLN 62 H -0.05 0.47 -0.17 -0.55 8.47 8.18 2kvuA16 GLN 62 HA -0.04 0.03 0.38 -0.75 4.36 3.97 2kvuA16 GLN 62 HB2 -0.08 -0.06 0.09 -0.04 2.15 2.07 2kvuA16 GLN 62 HB3 -0.05 -0.08 0.09 -0.04 2.02 1.93 2kvuA16 GLN 62 HG2 -0.11 0.21 0.16 -0.04 2.40 2.62 2kvuA16 GLN 62 HG3 -0.23 0.13 -0.07 -0.04 2.39 2.18 2kvuA16 GLN 62 HE21 -0.02 0.05 -0.05 -0.04 6.97 6.91 2kvuA16 GLN 62 HE22 -0.01 -0.08 -0.01 -0.04 7.69 7.54 2kvuA16 ILE 63 H -0.08 0.14 -0.90 -0.55 8.25 6.86 2kvuA16 ILE 63 HA -0.08 0.04 0.66 -0.75 4.18 4.04 2kvuA16 ILE 63 HB -0.05 0.20 0.18 -0.04 1.89 2.19 2kvuA16 ILE 63 HG12 -0.23 0.33 0.18 -0.04 1.49 1.73 2kvuA16 ILE 63 HG13 -0.11 0.02 0.08 -0.04 1.21 1.16 2kvuA16 ILE 63 HG23 -0.03 -0.05 -0.05 -0.04 0.93 0.76 2kvuA16 ILE 63 HD13 -0.22 -0.03 -0.02 -0.04 0.88 0.57 2kvuA16 SER 64 H -0.03 0.35 -0.07 -0.55 8.46 8.16 2kvuA16 SER 64 HA -0.02 0.13 0.64 -0.75 4.49 4.49 2kvuA16 SER 64 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 2kvuA16 SER 64 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 2kvuA16 PRO 65 HA -0.01 -0.01 0.50 -0.51 4.44 4.42 2kvuA16 PRO 65 HB2 -0.01 0.07 -0.17 -0.04 2.28 2.14 2kvuA16 PRO 65 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 2kvuA16 PRO 65 HG2 -0.01 0.20 0.19 -0.04 2.03 2.38 2kvuA16 PRO 65 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2kvuA16 PRO 65 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2kvuA16 PRO 65 HD3 -0.01 0.25 0.33 -0.04 3.65 4.18 2kvuA16 VAL 66 H -0.01 0.05 0.14 -0.55 8.24 7.88 2kvuA16 VAL 66 HA -0.00 0.16 0.44 -0.75 4.13 3.97 2kvuA16 VAL 66 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 2kvuA16 VAL 66 HG13 -0.01 0.03 0.07 -0.04 0.97 1.02 2kvuA16 VAL 66 HG23 -0.00 -0.05 -0.05 -0.04 0.95 0.81 2kvuA16 PRO 67 HA -0.00 0.14 0.36 -0.51 4.44 4.43 2kvuA16 PRO 67 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 2kvuA16 PRO 67 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2kvuA16 PRO 67 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 2kvuA16 PRO 67 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2kvuA16 PRO 67 HD2 -0.00 0.06 0.24 -0.04 3.68 3.93 2kvuA16 PRO 67 HD3 -0.00 0.20 0.19 -0.04 3.65 3.99 2kvuA16 GLY 68 H -0.00 0.03 -0.43 -0.55 8.43 7.48 2kvuA16 GLY 68 HA2 -0.00 0.12 0.55 -0.51 4.01 4.17 2kvuA16 GLY 68 HA3 -0.00 -0.05 0.25 -0.51 4.01 3.70 2kvuA16 ALA 69 H -0.00 0.52 -0.49 -0.55 8.40 7.89 2kvuA16 ALA 69 HA -0.00 0.14 0.84 -0.75 4.34 4.57 2kvuA16 ALA 69 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.36 2kvuA16 PRO 70 HA -0.00 -0.04 0.39 -0.51 4.44 4.27 2kvuA16 PRO 70 HB2 -0.00 0.06 0.07 -0.04 2.28 2.37 2kvuA16 PRO 70 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.99 2kvuA16 PRO 70 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2kvuA16 PRO 70 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2kvuA16 PRO 70 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 2kvuA16 PRO 70 HD3 -0.00 0.15 0.19 -0.04 3.65 3.94 2kvuA16 LYS 71 H -0.00 0.04 0.15 -0.55 8.42 8.06 2kvuA16 LYS 71 HA -0.00 0.19 0.43 -0.75 4.32 4.18 2kvuA16 LYS 71 HB2 -0.00 0.11 0.10 -0.04 1.87 2.04 2kvuA16 LYS 71 HB3 -0.00 -0.18 0.18 -0.04 1.79 1.75 2kvuA16 LYS 71 HG2 -0.00 0.01 -0.22 -0.04 1.46 1.21 2kvuA16 LYS 71 HG3 -0.00 0.07 -0.01 -0.04 1.46 1.48 2kvuA16 LYS 71 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2kvuA16 LYS 71 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 2kvuA16 LYS 71 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2kvuA16 LYS 71 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2kvuA16 ALA 72 H -0.00 0.07 -0.04 -0.55 8.40 7.88 2kvuA16 ALA 72 HA -0.00 0.23 0.68 -0.75 4.34 4.49 2kvuA16 ALA 72 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 2kvuA16 PRO 73 HA -0.00 0.13 0.50 -0.51 4.44 4.57 2kvuA16 PRO 73 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 2kvuA16 PRO 73 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2kvuA16 PRO 73 HG2 -0.00 0.07 -0.06 -0.04 2.03 2.00 2kvuA16 PRO 73 HG3 -0.00 -0.05 -0.10 -0.04 2.03 1.84 2kvuA16 PRO 73 HD2 -0.00 0.14 -0.03 -0.04 3.68 3.75 2kvuA16 PRO 73 HD3 -0.00 0.23 -0.49 -0.04 3.65 3.35 2kvuA16 ALA 74 H -0.00 0.07 -0.64 -0.55 8.40 7.28 2kvuA16 ALA 74 HA -0.00 0.07 0.60 -0.75 4.34 4.26 2kvuA16 ALA 74 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2kvuA16 ALA 75 H -0.00 0.26 0.10 -0.55 8.40 8.21 2kvuA16 ALA 75 HA 0.00 0.19 0.46 -0.75 4.34 4.23 2kvuA16 ALA 75 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32