============================================================================= 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 1.780 6.723 10.089 -99.200 -91.000 HIS 4 0.900 6.824 15.096 13.673 -99.200 -91.000 HIS 5 0.900 3.504 18.709 7.846 -99.200 -91.000 HIS 6 0.900 11.023 17.208 7.826 -99.200 -91.000 HIS 7 0.900 9.011 9.404 6.782 -99.200 -91.000 HIS 8 0.900 14.844 12.684 6.850 -99.200 -91.000 HIS 10 0.900 17.097 10.349 0.789 -99.200 -91.000 TYR 59 0.840 -3.698 -8.153 -2.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvuA11 MET 1 HA -0.06 -0.12 0.22 -0.75 4.52 3.80 2kvuA11 MET 1 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.13 2kvuA11 MET 1 HB3 -0.03 -0.01 0.05 -0.04 2.03 2.00 2kvuA11 MET 1 HG2 -0.02 0.00 -0.28 -0.04 2.63 2.29 2kvuA11 MET 1 HG3 -0.01 -0.04 0.00 -0.04 2.56 2.47 2kvuA11 MET 1 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.01 2kvuA11 GLY 2 H -0.09 0.02 0.04 -0.55 8.43 7.85 2kvuA11 GLY 2 HA2 0.03 -0.07 0.35 -0.51 4.01 3.80 2kvuA11 GLY 2 HA3 -0.03 0.17 0.53 -0.51 4.01 4.17 2kvuA11 HIS 3 H 0.17 0.14 0.09 -0.55 8.41 8.26 2kvuA11 HIS 3 HA 0.08 0.22 0.92 -0.75 4.63 5.09 2kvuA11 HIS 3 HB2 0.06 -0.07 0.13 -0.04 3.26 3.34 2kvuA11 HIS 3 HB3 0.07 0.10 -0.01 -0.04 3.20 3.32 2kvuA11 HIS 3 HD2 0.03 -0.06 -0.06 -0.04 6.97 6.83 2kvuA11 HIS 3 HE1 0.02 0.02 -0.06 -0.04 7.75 7.69 2kvuA11 HIS 4 H 0.19 0.20 0.04 -0.55 8.41 8.30 2kvuA11 HIS 4 HA 0.09 0.05 0.49 -0.75 4.63 4.50 2kvuA11 HIS 4 HB2 0.01 0.05 0.05 -0.04 3.26 3.34 2kvuA11 HIS 4 HB3 0.01 0.15 0.03 -0.04 3.20 3.35 2kvuA11 HIS 4 HD2 0.08 -0.04 0.13 -0.04 6.97 7.09 2kvuA11 HIS 4 HE1 0.04 0.01 0.02 -0.04 7.75 7.78 2kvuA11 HIS 5 H 0.21 0.11 0.17 -0.55 8.41 8.35 2kvuA11 HIS 5 HA 0.03 0.06 0.32 -0.75 4.63 4.29 2kvuA11 HIS 5 HB2 0.01 0.01 0.16 -0.04 3.26 3.41 2kvuA11 HIS 5 HB3 -0.12 -0.05 0.13 -0.04 3.20 3.12 2kvuA11 HIS 5 HD2 0.02 0.00 0.07 -0.04 6.97 7.01 2kvuA11 HIS 5 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.68 2kvuA11 HIS 6 H -0.29 0.01 -0.16 -0.55 8.41 7.43 2kvuA11 HIS 6 HA -0.25 0.11 0.69 -0.75 4.63 4.42 2kvuA11 HIS 6 HB2 -0.20 -0.02 0.04 -0.04 3.26 3.04 2kvuA11 HIS 6 HB3 -0.24 -0.01 0.08 -0.04 3.20 2.98 2kvuA11 HIS 6 HD2 -0.11 0.03 -0.01 -0.04 6.97 6.84 2kvuA11 HIS 6 HE1 0.04 0.01 -0.06 -0.04 7.75 7.70 2kvuA11 HIS 7 H -0.11 0.24 0.15 -0.55 8.41 8.14 2kvuA11 HIS 7 HA -0.42 0.08 0.60 -0.75 4.63 4.14 2kvuA11 HIS 7 HB2 -0.09 0.15 -0.22 -0.04 3.26 3.06 2kvuA11 HIS 7 HB3 -0.08 -0.03 0.09 -0.04 3.20 3.13 2kvuA11 HIS 7 HD2 -0.04 -0.06 -0.45 -0.04 6.97 6.37 2kvuA11 HIS 7 HE1 0.00 -0.08 -0.21 -0.04 7.75 7.42 2kvuA11 HIS 8 H -0.69 0.18 0.00 -0.55 8.41 7.36 2kvuA11 HIS 8 HA -0.01 0.15 0.68 -0.75 4.63 4.70 2kvuA11 HIS 8 HB2 -0.00 0.03 0.09 -0.04 3.26 3.34 2kvuA11 HIS 8 HB3 -0.08 -0.00 0.04 -0.04 3.20 3.12 2kvuA11 HIS 8 HD2 0.07 0.01 0.07 -0.04 6.97 7.08 2kvuA11 HIS 8 HE1 -0.03 0.01 0.00 -0.04 7.75 7.69 2kvuA11 SER 9 H 0.13 0.44 -0.00 -0.55 8.46 8.48 2kvuA11 SER 9 HA 0.17 0.07 0.61 -0.75 4.49 4.59 2kvuA11 SER 9 HB2 0.01 -0.10 0.18 -0.04 3.95 3.99 2kvuA11 SER 9 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 2kvuA11 HIS 10 H 0.07 0.30 0.26 -0.55 8.41 8.49 2kvuA11 HIS 10 HA 0.02 0.10 0.62 -0.75 4.63 4.61 2kvuA11 HIS 10 HB2 0.01 -0.01 -0.01 -0.04 3.26 3.21 2kvuA11 HIS 10 HB3 0.02 0.06 -0.28 -0.04 3.20 2.97 2kvuA11 HIS 10 HD2 0.03 0.34 0.05 -0.04 6.97 7.34 2kvuA11 HIS 10 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.63 2kvuA11 MET 11 H 0.04 0.20 0.06 -0.55 8.47 8.23 2kvuA11 MET 11 HA -0.14 0.17 1.07 -0.75 4.52 4.87 2kvuA11 MET 11 HB2 -0.03 0.14 0.05 -0.04 2.15 2.27 2kvuA11 MET 11 HB3 -0.04 0.01 -0.02 -0.04 2.03 1.94 2kvuA11 MET 11 HG2 0.00 -0.05 0.07 -0.04 2.63 2.62 2kvuA11 MET 11 HG3 0.01 0.02 0.19 -0.04 2.56 2.73 2kvuA11 MET 11 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.03 2kvuA11 SER 12 H -0.13 0.22 0.06 -0.55 8.46 8.06 2kvuA11 SER 12 HA 0.03 0.21 0.86 -0.75 4.49 4.83 2kvuA11 SER 12 HB2 0.05 0.02 0.10 -0.04 3.95 4.07 2kvuA11 SER 12 HB3 0.14 -0.00 0.00 -0.04 3.93 4.03 2kvuA11 THR 13 H -0.05 0.03 0.01 -0.55 8.28 7.72 2kvuA11 THR 13 HA -0.01 0.23 0.83 -0.75 4.39 4.68 2kvuA11 THR 13 HB -0.02 0.13 0.00 -0.04 4.32 4.40 2kvuA11 THR 13 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2kvuA11 PRO 14 HA -0.01 0.02 0.45 -0.51 4.44 4.39 2kvuA11 PRO 14 HB2 -0.00 0.08 -0.05 -0.04 2.28 2.26 2kvuA11 PRO 14 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 2kvuA11 PRO 14 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2kvuA11 PRO 14 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 2kvuA11 PRO 14 HD2 -0.01 0.09 0.17 -0.04 3.68 3.90 2kvuA11 PRO 14 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 2kvuA11 LEU 15 H -0.01 0.07 0.16 -0.55 8.37 8.04 2kvuA11 LEU 15 HA -0.01 0.06 0.56 -0.75 4.35 4.20 2kvuA11 LEU 15 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.66 2kvuA11 LEU 15 HB3 -0.01 0.02 0.07 -0.04 1.64 1.69 2kvuA11 LEU 15 HG -0.00 0.28 0.04 -0.04 1.64 1.92 2kvuA11 LEU 15 HD13 -0.01 -0.04 0.07 -0.04 0.93 0.91 2kvuA11 LEU 15 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 2kvuA11 THR 16 H -0.00 0.04 0.14 -0.55 8.28 7.91 2kvuA11 THR 16 HA -0.00 0.08 0.50 -0.75 4.39 4.22 2kvuA11 THR 16 HB -0.00 -0.01 0.09 -0.04 4.32 4.35 2kvuA11 THR 16 HG23 -0.00 0.05 -0.07 -0.04 1.22 1.15 2kvuA11 GLY 17 H -0.00 0.03 0.05 -0.55 8.43 7.96 2kvuA11 GLY 17 HA2 0.00 0.21 0.52 -0.51 4.01 4.24 2kvuA11 GLY 17 HA3 0.00 -0.07 0.36 -0.51 4.01 3.79 2kvuA11 LYS 18 H 0.00 0.08 0.10 -0.55 8.42 8.04 2kvuA11 LYS 18 HA 0.00 0.02 0.39 -0.75 4.32 3.98 2kvuA11 LYS 18 HB2 0.00 0.24 0.05 -0.04 1.87 2.12 2kvuA11 LYS 18 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 2kvuA11 LYS 18 HG2 0.00 0.03 -0.04 -0.04 1.46 1.40 2kvuA11 LYS 18 HG3 0.00 0.01 0.02 -0.04 1.46 1.46 2kvuA11 LYS 18 HD2 0.00 -0.16 -0.19 -0.04 1.69 1.30 2kvuA11 LYS 18 HD3 0.00 0.04 -0.25 -0.04 1.68 1.43 2kvuA11 LYS 18 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 2kvuA11 LYS 18 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 2kvuA11 PRO 19 HA 0.01 0.21 0.27 -0.51 4.44 4.42 2kvuA11 PRO 19 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 2kvuA11 PRO 19 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2kvuA11 PRO 19 HG2 0.01 0.07 -0.01 -0.04 2.03 2.06 2kvuA11 PRO 19 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2kvuA11 PRO 19 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 2kvuA11 PRO 19 HD3 0.00 0.02 0.16 -0.04 3.65 3.79 2kvuA11 GLY 20 H 0.00 -0.05 -0.62 -0.55 8.43 7.22 2kvuA11 GLY 20 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 2kvuA11 GLY 20 HA3 -0.00 -0.05 0.24 -0.51 4.01 3.68 2kvuA11 ALA 21 H 0.01 0.28 -0.40 -0.55 8.40 7.74 2kvuA11 ALA 21 HA 0.00 0.20 0.69 -0.75 4.34 4.48 2kvuA11 ALA 21 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.33 2kvuA11 LEU 22 H 0.01 0.15 0.11 -0.55 8.37 8.09 2kvuA11 LEU 22 HA 0.02 0.25 0.84 -0.75 4.35 4.70 2kvuA11 LEU 22 HB2 0.02 -0.06 -0.07 -0.04 1.64 1.49 2kvuA11 LEU 22 HB3 0.02 0.02 -0.00 -0.04 1.64 1.64 2kvuA11 LEU 22 HG 0.04 -0.04 -0.37 -0.04 1.64 1.23 2kvuA11 LEU 22 HD13 0.05 0.00 -0.17 -0.04 0.93 0.77 2kvuA11 LEU 22 HD23 0.04 0.07 -0.07 -0.04 0.89 0.88 2kvuA11 PRO 23 HA 0.01 0.05 0.51 -0.51 4.44 4.50 2kvuA11 PRO 23 HB2 0.00 -0.12 -0.08 -0.04 2.28 2.04 2kvuA11 PRO 23 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2kvuA11 PRO 23 HG2 0.00 -0.00 -0.02 -0.04 2.03 1.98 2kvuA11 PRO 23 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 2kvuA11 PRO 23 HD2 0.01 0.12 0.18 -0.04 3.68 3.96 2kvuA11 PRO 23 HD3 0.01 0.24 0.09 -0.04 3.65 3.95 2kvuA11 ALA 24 H 0.01 0.17 0.18 -0.55 8.40 8.21 2kvuA11 ALA 24 HA 0.01 0.15 0.38 -0.75 4.34 4.13 2kvuA11 ALA 24 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2kvuA11 ASN 25 H 0.01 0.06 -0.43 -0.55 8.53 7.62 2kvuA11 ASN 25 HA 0.03 0.11 0.51 -0.75 4.76 4.65 2kvuA11 ASN 25 HB2 0.01 0.05 0.08 -0.04 2.88 2.98 2kvuA11 ASN 25 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 2kvuA11 ASN 25 HD21 0.05 -0.04 0.01 -0.04 7.03 7.01 2kvuA11 ASN 25 HD22 0.03 0.05 -0.02 -0.04 7.74 7.76 2kvuA11 LEU 26 H 0.02 0.60 -0.38 -0.55 8.37 8.07 2kvuA11 LEU 26 HA 0.00 0.10 0.37 -0.75 4.35 4.07 2kvuA11 LEU 26 HB2 0.03 0.00 0.05 -0.04 1.64 1.68 2kvuA11 LEU 26 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 2kvuA11 LEU 26 HG 0.02 0.33 -0.03 -0.04 1.64 1.91 2kvuA11 LEU 26 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 2kvuA11 LEU 26 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.78 2kvuA11 ASP 27 H 0.04 0.07 -0.17 -0.55 8.40 7.79 2kvuA11 ASP 27 HA 0.02 0.22 0.69 -0.75 4.63 4.81 2kvuA11 ASP 27 HB2 0.15 -0.00 0.02 -0.04 2.71 2.83 2kvuA11 ASP 27 HB3 0.10 -0.01 0.01 -0.04 2.70 2.76 2kvuA11 ASP 28 H 0.01 -0.05 -0.27 -0.55 8.40 7.55 2kvuA11 ASP 28 HA -0.40 0.07 0.47 -0.75 4.63 4.03 2kvuA11 ASP 28 HB2 0.02 0.08 0.06 -0.04 2.71 2.84 2kvuA11 ASP 28 HB3 0.06 -0.01 0.01 -0.04 2.70 2.72 2kvuA11 MET 29 H -0.05 0.13 -0.51 -0.55 8.47 7.50 2kvuA11 MET 29 HA -0.05 -0.03 0.51 -0.75 4.52 4.20 2kvuA11 MET 29 HB2 -0.03 0.23 0.03 -0.04 2.15 2.34 2kvuA11 MET 29 HB3 -0.03 -0.08 -0.06 -0.04 2.03 1.82 2kvuA11 MET 29 HG2 -0.02 0.23 0.03 -0.04 2.63 2.84 2kvuA11 MET 29 HG3 -0.01 -0.00 -0.05 -0.04 2.56 2.46 2kvuA11 MET 29 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.94 2kvuA11 LYS 30 H -0.04 0.04 0.11 -0.55 8.42 7.97 2kvuA11 LYS 30 HA -0.07 0.24 0.43 -0.75 4.32 4.16 2kvuA11 LYS 30 HB2 -0.02 -0.19 0.06 -0.04 1.87 1.68 2kvuA11 LYS 30 HB3 -0.03 -0.04 0.18 -0.04 1.79 1.86 2kvuA11 LYS 30 HG2 -0.03 0.12 0.05 -0.04 1.46 1.56 2kvuA11 LYS 30 HG3 -0.03 0.00 0.10 -0.04 1.46 1.49 2kvuA11 LYS 30 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 2kvuA11 LYS 30 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 2kvuA11 LYS 30 HE2 0.02 0.24 0.01 -0.04 2.99 3.23 2kvuA11 LYS 30 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.83 2kvuA11 VAL 31 H -0.03 0.19 0.19 -0.55 8.24 8.03 2kvuA11 VAL 31 HA -0.03 0.17 0.38 -0.75 4.13 3.90 2kvuA11 VAL 31 HB -0.02 -0.04 0.16 -0.04 2.12 2.18 2kvuA11 VAL 31 HG13 -0.02 0.02 -0.04 -0.04 0.97 0.89 2kvuA11 VAL 31 HG23 -0.03 0.01 0.12 -0.04 0.95 1.02 2kvuA11 ALA 32 H -0.02 0.09 -0.02 -0.55 8.40 7.91 2kvuA11 ALA 32 HA -0.01 0.14 0.40 -0.75 4.34 4.11 2kvuA11 ALA 32 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2kvuA11 GLU 33 H -0.02 0.00 -0.47 -0.55 8.60 7.56 2kvuA11 GLU 33 HA -0.01 0.10 0.36 -0.75 4.29 3.98 2kvuA11 GLU 33 HB2 -0.02 0.09 0.05 -0.04 2.09 2.16 2kvuA11 GLU 33 HB3 -0.01 0.07 0.02 -0.04 1.99 2.03 2kvuA11 GLU 33 HG2 -0.01 -0.13 0.02 -0.04 2.34 2.18 2kvuA11 GLU 33 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2kvuA11 LEU 34 H -0.02 0.52 -0.23 -0.55 8.37 8.10 2kvuA11 LEU 34 HA -0.01 0.06 0.48 -0.75 4.35 4.12 2kvuA11 LEU 34 HB2 -0.02 0.11 0.12 -0.04 1.64 1.80 2kvuA11 LEU 34 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.51 2kvuA11 LEU 34 HG -0.03 0.20 -0.13 -0.04 1.64 1.65 2kvuA11 LEU 34 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 2kvuA11 LEU 34 HD23 -0.01 0.04 0.00 -0.04 0.89 0.88 2kvuA11 LYS 35 H -0.02 0.42 -0.25 -0.55 8.42 8.01 2kvuA11 LYS 35 HA -0.02 0.08 0.38 -0.75 4.32 4.00 2kvuA11 LYS 35 HB2 -0.02 0.08 0.13 -0.04 1.87 2.02 2kvuA11 LYS 35 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 2kvuA11 LYS 35 HG2 -0.02 0.02 0.06 -0.04 1.46 1.47 2kvuA11 LYS 35 HG3 -0.02 0.20 0.08 -0.04 1.46 1.68 2kvuA11 LYS 35 HD2 -0.01 -0.11 -0.07 -0.04 1.69 1.46 2kvuA11 LYS 35 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.60 2kvuA11 LYS 35 HE2 -0.02 0.48 0.10 -0.04 2.99 3.52 2kvuA11 LYS 35 HE3 -0.02 -0.10 -0.04 -0.04 2.99 2.79 2kvuA11 GLN 36 H -0.01 0.26 -0.52 -0.55 8.47 7.64 2kvuA11 GLN 36 HA -0.01 0.04 0.53 -0.75 4.36 4.16 2kvuA11 GLN 36 HB2 -0.01 0.24 0.18 -0.04 2.15 2.51 2kvuA11 GLN 36 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 2kvuA11 GLN 36 HG2 -0.01 0.26 0.04 -0.04 2.40 2.66 2kvuA11 GLN 36 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.25 2kvuA11 GLN 36 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2kvuA11 GLN 36 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 2kvuA11 GLU 37 H -0.01 0.35 -0.19 -0.55 8.60 8.20 2kvuA11 GLU 37 HA -0.01 0.07 0.50 -0.75 4.29 4.09 2kvuA11 GLU 37 HB2 -0.01 0.12 0.13 -0.04 2.09 2.29 2kvuA11 GLU 37 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 2kvuA11 GLU 37 HG2 -0.01 0.14 0.09 -0.04 2.34 2.52 2kvuA11 GLU 37 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2kvuA11 LEU 38 H -0.02 0.44 -0.16 -0.55 8.37 8.08 2kvuA11 LEU 38 HA -0.07 0.05 0.31 -0.75 4.35 3.89 2kvuA11 LEU 38 HB2 -0.03 -0.03 0.08 -0.04 1.64 1.62 2kvuA11 LEU 38 HB3 -0.06 0.15 -0.30 -0.04 1.64 1.39 2kvuA11 LEU 38 HG -0.03 0.20 -0.04 -0.04 1.64 1.73 2kvuA11 LEU 38 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 2kvuA11 LEU 38 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.72 2kvuA11 LYS 39 H -0.03 0.53 -0.17 -0.55 8.42 8.20 2kvuA11 LYS 39 HA -0.04 0.08 0.31 -0.75 4.32 3.92 2kvuA11 LYS 39 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 2kvuA11 LYS 39 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.81 2kvuA11 LYS 39 HG2 -0.02 0.28 0.27 -0.04 1.46 1.95 2kvuA11 LYS 39 HG3 -0.02 0.11 0.05 -0.04 1.46 1.56 2kvuA11 LYS 39 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 2kvuA11 LYS 39 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 2kvuA11 LYS 39 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2kvuA11 LYS 39 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2kvuA11 LEU 40 H -0.02 0.28 -0.53 -0.55 8.37 7.56 2kvuA11 LEU 40 HA -0.01 0.03 0.45 -0.75 4.35 4.06 2kvuA11 LEU 40 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 2kvuA11 LEU 40 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.61 2kvuA11 LEU 40 HG -0.01 0.23 0.11 -0.04 1.64 1.92 2kvuA11 LEU 40 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.83 2kvuA11 LEU 40 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 2kvuA11 ARG 41 H -0.04 0.38 -0.34 -0.55 8.46 7.91 2kvuA11 ARG 41 HA 0.00 0.15 0.79 -0.75 4.34 4.52 2kvuA11 ARG 41 HB2 -0.07 0.03 0.08 -0.04 1.90 1.89 2kvuA11 ARG 41 HB3 0.04 -0.03 0.14 -0.04 1.80 1.90 2kvuA11 ARG 41 HG2 0.03 -0.03 -0.14 -0.04 1.67 1.49 2kvuA11 ARG 41 HG3 0.00 0.22 0.01 -0.04 1.67 1.86 2kvuA11 ARG 41 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.15 2kvuA11 ARG 41 HD3 0.07 -0.04 -0.05 -0.04 3.22 3.15 2kvuA11 SER 42 H -0.05 0.23 -0.48 -0.55 8.46 7.62 2kvuA11 SER 42 HA -0.05 -0.00 0.23 -0.75 4.49 3.91 2kvuA11 SER 42 HB2 -0.07 0.22 -0.02 -0.04 3.95 4.04 2kvuA11 SER 42 HB3 -0.04 -0.09 0.15 -0.04 3.93 3.91 2kvuA11 LEU 43 H -0.11 0.64 -0.12 -0.55 8.37 8.23 2kvuA11 LEU 43 HA -0.17 0.18 0.85 -0.75 4.35 4.45 2kvuA11 LEU 43 HB2 -0.14 -0.07 0.06 -0.04 1.64 1.46 2kvuA11 LEU 43 HB3 -0.14 0.02 -0.04 -0.04 1.64 1.44 2kvuA11 LEU 43 HG -0.56 0.21 -0.32 -0.04 1.64 0.93 2kvuA11 LEU 43 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.55 2kvuA11 LEU 43 HD23 -0.47 -0.01 -0.04 -0.04 0.89 0.33 2kvuA11 PRO 44 HA -0.04 0.04 0.44 -0.51 4.44 4.37 2kvuA11 PRO 44 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 2kvuA11 PRO 44 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 2kvuA11 PRO 44 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 2kvuA11 PRO 44 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 2kvuA11 PRO 44 HD2 -0.07 0.09 0.17 -0.04 3.68 3.83 2kvuA11 PRO 44 HD3 -0.09 0.27 0.25 -0.04 3.65 4.04 2kvuA11 VAL 45 H -0.03 0.09 0.15 -0.55 8.24 7.90 2kvuA11 VAL 45 HA -0.03 0.23 0.68 -0.75 4.13 4.26 2kvuA11 VAL 45 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 2kvuA11 VAL 45 HG13 -0.03 0.02 -0.03 -0.04 0.97 0.90 2kvuA11 VAL 45 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 2kvuA11 SER 46 H -0.02 -0.01 -0.11 -0.55 8.46 7.78 2kvuA11 SER 46 HA -0.02 0.11 0.62 -0.75 4.49 4.45 2kvuA11 SER 46 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2kvuA11 SER 46 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2kvuA11 GLY 47 H -0.01 0.11 0.15 -0.55 8.43 8.13 2kvuA11 GLY 47 HA2 -0.01 -0.03 0.31 -0.51 4.01 3.77 2kvuA11 GLY 47 HA3 -0.02 0.25 0.81 -0.51 4.01 4.55 2kvuA11 THR 48 H -0.02 0.09 0.14 -0.55 8.28 7.94 2kvuA11 THR 48 HA -0.03 0.22 0.69 -0.75 4.39 4.52 2kvuA11 THR 48 HB -0.05 -0.07 0.17 -0.04 4.32 4.33 2kvuA11 THR 48 HG23 -0.02 0.04 0.05 -0.04 1.22 1.26 2kvuA11 LYS 49 H -0.06 0.19 0.17 -0.55 8.42 8.16 2kvuA11 LYS 49 HA -0.05 0.16 0.34 -0.75 4.32 4.02 2kvuA11 LYS 49 HB2 -0.06 0.02 0.16 -0.04 1.87 1.94 2kvuA11 LYS 49 HB3 -0.15 -0.04 0.12 -0.04 1.79 1.68 2kvuA11 LYS 49 HG2 -0.09 0.02 -0.15 -0.04 1.46 1.19 2kvuA11 LYS 49 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 2kvuA11 LYS 49 HD2 -0.05 -0.08 0.03 -0.04 1.69 1.56 2kvuA11 LYS 49 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.54 2kvuA11 LYS 49 HE2 -0.06 -0.08 -0.04 -0.04 2.99 2.77 2kvuA11 LYS 49 HE3 -0.08 0.02 0.02 -0.04 2.99 2.90 2kvuA11 THR 50 H -0.16 0.06 -0.12 -0.55 8.28 7.51 2kvuA11 THR 50 HA -0.14 0.14 0.36 -0.75 4.39 4.00 2kvuA11 THR 50 HB -0.07 -0.05 0.04 -0.04 4.32 4.20 2kvuA11 THR 50 HG23 0.06 0.03 -0.07 -0.04 1.22 1.19 2kvuA11 GLU 51 H -0.04 0.01 -0.36 -0.55 8.60 7.66 2kvuA11 GLU 51 HA -0.00 0.06 0.34 -0.75 4.29 3.94 2kvuA11 GLU 51 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 2kvuA11 GLU 51 HB3 -0.01 0.11 0.00 -0.04 1.99 2.05 2kvuA11 GLU 51 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 2kvuA11 GLU 51 HG3 -0.02 -0.11 0.04 -0.04 2.34 2.21 2kvuA11 LEU 52 H -0.03 0.50 -0.25 -0.55 8.37 8.05 2kvuA11 LEU 52 HA -0.02 0.10 0.35 -0.75 4.35 4.04 2kvuA11 LEU 52 HB2 -0.03 0.08 0.06 -0.04 1.64 1.72 2kvuA11 LEU 52 HB3 -0.02 -0.00 -0.07 -0.04 1.64 1.50 2kvuA11 LEU 52 HG -0.03 0.26 -0.28 -0.04 1.64 1.55 2kvuA11 LEU 52 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2kvuA11 LEU 52 HD23 -0.02 0.01 -0.36 -0.04 0.89 0.48 2kvuA11 ILE 53 H -0.02 0.47 -0.25 -0.55 8.25 7.90 2kvuA11 ILE 53 HA 0.01 0.06 0.40 -0.75 4.18 3.89 2kvuA11 ILE 53 HB 0.02 0.12 0.16 -0.04 1.89 2.15 2kvuA11 ILE 53 HG12 0.01 0.09 -0.10 -0.04 1.49 1.44 2kvuA11 ILE 53 HG13 -0.02 0.28 0.06 -0.04 1.21 1.49 2kvuA11 ILE 53 HG23 0.05 -0.03 -0.15 -0.04 0.93 0.76 2kvuA11 ILE 53 HD13 0.04 -0.05 -0.15 -0.04 0.88 0.68 2kvuA11 GLU 54 H 0.01 0.55 -0.07 -0.55 8.60 8.54 2kvuA11 GLU 54 HA 0.03 0.02 0.40 -0.75 4.29 3.98 2kvuA11 GLU 54 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 2kvuA11 GLU 54 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 2kvuA11 GLU 54 HG2 0.04 -0.03 0.00 -0.04 2.34 2.31 2kvuA11 GLU 54 HG3 0.03 0.25 0.05 -0.04 2.34 2.63 2kvuA11 ARG 55 H 0.01 0.63 -0.24 -0.55 8.46 8.31 2kvuA11 ARG 55 HA 0.03 -0.00 0.49 -0.75 4.34 4.10 2kvuA11 ARG 55 HB2 -0.00 0.04 0.09 -0.04 1.90 1.99 2kvuA11 ARG 55 HB3 -0.01 0.12 0.12 -0.04 1.80 1.99 2kvuA11 ARG 55 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 2kvuA11 ARG 55 HG3 0.00 -0.06 0.03 -0.04 1.67 1.60 2kvuA11 ARG 55 HD2 -0.05 0.06 -0.05 -0.04 3.22 3.14 2kvuA11 ARG 55 HD3 -0.06 -0.03 0.00 -0.04 3.22 3.09 2kvuA11 LEU 56 H 0.02 0.52 -0.19 -0.55 8.37 8.18 2kvuA11 LEU 56 HA 0.08 0.06 0.41 -0.75 4.35 4.14 2kvuA11 LEU 56 HB2 0.03 0.17 0.20 -0.04 1.64 2.00 2kvuA11 LEU 56 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 2kvuA11 LEU 56 HG 0.00 0.14 0.06 -0.04 1.64 1.80 2kvuA11 LEU 56 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2kvuA11 LEU 56 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2kvuA11 ARG 57 H 0.04 0.53 -0.13 -0.55 8.46 8.34 2kvuA11 ARG 57 HA 0.03 0.01 0.35 -0.75 4.34 3.99 2kvuA11 ARG 57 HB2 0.03 0.07 0.20 -0.04 1.90 2.15 2kvuA11 ARG 57 HB3 0.02 -0.04 0.00 -0.04 1.80 1.75 2kvuA11 ARG 57 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2kvuA11 ARG 57 HG3 0.03 0.24 0.06 -0.04 1.67 1.95 2kvuA11 ARG 57 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.09 2kvuA11 ARG 57 HD3 0.03 -0.06 -0.13 -0.04 3.22 3.02 2kvuA11 ALA 58 H 0.05 0.70 -0.12 -0.55 8.40 8.49 2kvuA11 ALA 58 HA 0.03 -0.01 0.37 -0.75 4.34 3.97 2kvuA11 ALA 58 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 2kvuA11 TYR 59 H 0.15 0.61 -0.16 -0.55 8.29 8.34 2kvuA11 TYR 59 HA 0.00 0.01 0.36 -0.75 4.56 4.18 2kvuA11 TYR 59 HB2 -0.00 -0.01 0.10 -0.04 3.06 3.10 2kvuA11 TYR 59 HB3 -0.00 0.05 0.13 -0.04 2.98 3.11 2kvuA11 TYR 59 HD2 -0.00 -0.03 -0.08 -0.04 7.15 7.00 2kvuA11 TYR 59 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 2kvuA11 GLN 60 H 0.10 0.63 -0.13 -0.55 8.47 8.52 2kvuA11 GLN 60 HA -0.09 0.08 0.41 -0.75 4.36 4.01 2kvuA11 GLN 60 HB2 0.07 0.03 0.04 -0.04 2.15 2.24 2kvuA11 GLN 60 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 2kvuA11 GLN 60 HG2 -0.00 0.13 -0.01 -0.04 2.40 2.48 2kvuA11 GLN 60 HG3 0.02 -0.15 -0.15 -0.04 2.39 2.06 2kvuA11 GLN 60 HE21 -0.01 0.66 0.37 -0.04 6.97 7.95 2kvuA11 GLN 60 HE22 -0.01 -0.10 0.01 -0.04 7.69 7.55 2kvuA11 ASP 61 H -0.01 0.47 -0.22 -0.55 8.40 8.09 2kvuA11 ASP 61 HA -0.03 0.01 0.37 -0.75 4.63 4.23 2kvuA11 ASP 61 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 2kvuA11 ASP 61 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 2kvuA11 GLN 62 H -0.08 0.36 -0.38 -0.55 8.47 7.82 2kvuA11 GLN 62 HA -0.06 0.13 0.63 -0.75 4.36 4.30 2kvuA11 GLN 62 HB2 -0.06 -0.07 0.11 -0.04 2.15 2.08 2kvuA11 GLN 62 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.93 2kvuA11 GLN 62 HG2 -0.10 0.21 0.19 -0.04 2.40 2.66 2kvuA11 GLN 62 HG3 -0.24 0.08 -0.15 -0.04 2.39 2.04 2kvuA11 GLN 62 HE21 -0.07 0.08 -0.01 -0.04 6.97 6.93 2kvuA11 GLN 62 HE22 0.10 -0.08 -0.02 -0.04 7.69 7.65 2kvuA11 ILE 63 H -0.15 0.28 -0.55 -0.55 8.25 7.28 2kvuA11 ILE 63 HA -0.18 -0.00 0.54 -0.75 4.18 3.79 2kvuA11 ILE 63 HB -0.10 0.23 0.20 -0.04 1.89 2.19 2kvuA11 ILE 63 HG12 -0.34 0.24 0.26 -0.04 1.49 1.61 2kvuA11 ILE 63 HG13 -0.14 -0.06 0.07 -0.04 1.21 1.04 2kvuA11 ILE 63 HG23 -0.07 -0.04 -0.03 -0.04 0.93 0.75 2kvuA11 ILE 63 HD13 -0.49 -0.04 -0.00 -0.04 0.88 0.31 2kvuA11 SER 64 H -0.06 0.24 -0.29 -0.55 8.46 7.79 2kvuA11 SER 64 HA -0.04 0.13 0.70 -0.75 4.49 4.53 2kvuA11 SER 64 HB2 -0.03 0.03 0.08 -0.04 3.95 3.99 2kvuA11 SER 64 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.80 2kvuA11 PRO 65 HA -0.02 0.03 0.45 -0.51 4.44 4.39 2kvuA11 PRO 65 HB2 -0.01 -0.02 0.11 -0.04 2.28 2.31 2kvuA11 PRO 65 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 2kvuA11 PRO 65 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.03 2kvuA11 PRO 65 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2kvuA11 PRO 65 HD2 -0.02 -0.00 0.20 -0.04 3.68 3.82 2kvuA11 PRO 65 HD3 -0.03 0.39 0.32 -0.04 3.65 4.29 2kvuA11 VAL 66 H -0.02 0.12 0.21 -0.55 8.24 8.01 2kvuA11 VAL 66 HA -0.01 0.09 0.37 -0.75 4.13 3.82 2kvuA11 VAL 66 HB -0.01 -0.11 -0.01 -0.04 2.12 1.95 2kvuA11 VAL 66 HG13 -0.01 0.04 0.04 -0.04 0.97 1.00 2kvuA11 VAL 66 HG23 -0.01 -0.04 -0.02 -0.04 0.95 0.85 2kvuA11 PRO 67 HA -0.01 0.09 0.35 -0.51 4.44 4.37 2kvuA11 PRO 67 HB2 -0.00 -0.10 0.13 -0.04 2.28 2.26 2kvuA11 PRO 67 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2kvuA11 PRO 67 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 2kvuA11 PRO 67 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2kvuA11 PRO 67 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 2kvuA11 PRO 67 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 2kvuA11 GLY 68 H -0.00 0.10 -0.13 -0.55 8.43 7.85 2kvuA11 GLY 68 HA2 -0.00 0.23 0.71 -0.51 4.01 4.43 2kvuA11 GLY 68 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 2kvuA11 ALA 69 H -0.01 0.35 -0.16 -0.55 8.40 8.04 2kvuA11 ALA 69 HA -0.00 0.18 0.76 -0.75 4.34 4.52 2kvuA11 ALA 69 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.30 2kvuA11 PRO 70 HA -0.00 0.09 0.58 -0.51 4.44 4.60 2kvuA11 PRO 70 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 2kvuA11 PRO 70 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 2kvuA11 PRO 70 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2kvuA11 PRO 70 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 2kvuA11 PRO 70 HD2 -0.00 0.09 0.20 -0.04 3.68 3.93 2kvuA11 PRO 70 HD3 -0.00 0.16 0.20 -0.04 3.65 3.96 2kvuA11 LYS 71 H -0.00 0.17 0.08 -0.55 8.42 8.11 2kvuA11 LYS 71 HA -0.00 0.15 0.66 -0.75 4.32 4.37 2kvuA11 LYS 71 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 2kvuA11 LYS 71 HB3 -0.00 -0.03 0.23 -0.04 1.79 1.95 2kvuA11 LYS 71 HG2 -0.00 -0.02 0.05 -0.04 1.46 1.45 2kvuA11 LYS 71 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2kvuA11 LYS 71 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.67 2kvuA11 LYS 71 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 2kvuA11 LYS 71 HE2 -0.03 0.06 0.04 -0.04 2.99 3.02 2kvuA11 LYS 71 HE3 -0.03 0.03 0.05 -0.04 2.99 3.00 2kvuA11 ALA 72 H 0.00 0.44 -0.50 -0.55 8.40 7.80 2kvuA11 ALA 72 HA 0.00 0.15 0.57 -0.75 4.34 4.32 2kvuA11 ALA 72 HB3 0.00 0.00 -0.04 -0.04 1.41 1.33 2kvuA11 PRO 73 HA 0.00 0.11 0.53 -0.51 4.44 4.58 2kvuA11 PRO 73 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 2kvuA11 PRO 73 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 2kvuA11 PRO 73 HG2 0.01 0.05 -0.02 -0.04 2.03 2.03 2kvuA11 PRO 73 HG3 0.00 0.07 -0.01 -0.04 2.03 2.05 2kvuA11 PRO 73 HD2 0.01 0.12 0.02 -0.04 3.68 3.79 2kvuA11 PRO 73 HD3 0.00 0.13 -0.18 -0.04 3.65 3.56 2kvuA11 ALA 74 H 0.01 0.07 0.08 -0.55 8.40 8.01 2kvuA11 ALA 74 HA 0.01 -0.05 0.36 -0.75 4.34 3.90 2kvuA11 ALA 74 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 2kvuA11 ALA 75 H 0.00 0.09 -0.02 -0.55 8.40 7.93 2kvuA11 ALA 75 HA 0.00 0.30 0.65 -0.75 4.34 4.54 2kvuA11 ALA 75 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35