============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 22.370 12.955 -4.802 -99.200 -91.000 TYR 13 0.840 -4.860 1.407 -1.421 -99.200 -91.000 TYR 26 0.840 3.552 7.684 -6.307 -99.200 -91.000 PHE 31 1.000 16.491 6.711 8.078 -99.200 -91.000 TYR 35 0.840 4.893 3.506 7.594 -99.200 -91.000 TYR 45 0.840 -12.927 -4.167 -4.884 -99.200 -91.000 TYR 50 0.840 -2.714 -5.017 8.018 -99.200 -91.000 PHE 58 1.000 7.046 7.617 6.232 -99.200 -91.000 TYR 69 0.840 -8.631 -2.852 0.077 -99.200 -91.000 HIS 80 0.900 -30.937 -9.412 -10.072 -99.200 -91.000 HIS 81 0.900 -25.891 -12.747 -15.826 -99.200 -91.000 HIS 82 0.900 -27.005 -2.500 -17.048 -99.200 -91.000 HIS 83 0.900 -27.906 -7.828 -23.676 -99.200 -91.000 HIS 84 0.900 -30.194 -11.825 -19.169 -99.200 -91.000 HIS 85 0.900 -33.489 -4.676 -18.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA12 MET 1 HA -0.13 -0.09 0.19 -0.75 4.52 3.74 2kvzA12 MET 1 HB2 -0.24 -0.01 -0.07 -0.04 2.15 1.79 2kvzA12 MET 1 HB3 -0.17 0.05 0.00 -0.04 2.03 1.88 2kvzA12 MET 1 HG2 -0.08 -0.02 0.04 -0.04 2.63 2.52 2kvzA12 MET 1 HG3 -0.09 -0.02 0.03 -0.04 2.56 2.44 2kvzA12 MET 1 HE3 -0.07 0.00 -0.03 -0.04 2.10 1.96 2kvzA12 ASP 2 H -0.15 0.08 0.10 -0.55 8.40 7.88 2kvzA12 ASP 2 HA -0.27 0.19 0.90 -0.75 4.63 4.70 2kvzA12 ASP 2 HB2 -0.08 0.04 0.08 -0.04 2.71 2.70 2kvzA12 ASP 2 HB3 -0.07 0.00 0.07 -0.04 2.70 2.65 2kvzA12 PHE 3 H -0.01 0.15 0.17 -0.55 8.34 8.10 2kvzA12 PHE 3 HA -0.02 0.14 0.46 -0.75 4.62 4.45 2kvzA12 PHE 3 HB2 -0.02 0.03 0.09 -0.04 3.15 3.21 2kvzA12 PHE 3 HB3 -0.03 0.00 0.10 -0.04 3.06 3.10 2kvzA12 PHE 3 HD2 -0.02 -0.02 0.03 -0.04 7.28 7.24 2kvzA12 PHE 3 HE2 -0.02 -0.02 0.00 -0.04 7.38 7.31 2kvzA12 PHE 3 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 2kvzA12 GLY 4 H 0.05 -0.10 -0.23 -0.55 8.43 7.61 2kvzA12 GLY 4 HA2 0.01 -0.01 0.23 -0.51 4.01 3.73 2kvzA12 GLY 4 HA3 0.03 0.14 0.36 -0.51 4.01 4.03 2kvzA12 LYS 5 H 0.02 0.16 0.04 -0.55 8.42 8.08 2kvzA12 LYS 5 HA 0.01 0.24 0.91 -0.75 4.32 4.72 2kvzA12 LYS 5 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.84 2kvzA12 LYS 5 HB3 -0.01 0.03 -0.12 -0.04 1.79 1.64 2kvzA12 LYS 5 HG2 -0.01 0.07 -0.15 -0.04 1.46 1.33 2kvzA12 LYS 5 HG3 -0.01 -0.13 -0.35 -0.04 1.46 0.93 2kvzA12 LYS 5 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.51 2kvzA12 LYS 5 HD3 -0.04 0.04 -0.09 -0.04 1.68 1.56 2kvzA12 LYS 5 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 2kvzA12 LYS 5 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2kvzA12 PRO 6 HA 0.03 0.14 0.36 -0.51 4.44 4.46 2kvzA12 PRO 6 HB2 0.02 -0.05 0.02 -0.04 2.28 2.22 2kvzA12 PRO 6 HB3 -0.00 0.23 0.17 -0.04 2.02 2.38 2kvzA12 PRO 6 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 2kvzA12 PRO 6 HG3 -0.01 0.10 0.02 -0.04 2.03 2.10 2kvzA12 PRO 6 HD2 -0.01 0.02 0.16 -0.04 3.68 3.81 2kvzA12 PRO 6 HD3 0.01 0.35 0.05 -0.04 3.65 4.02 2kvzA12 ASN 7 H 0.02 0.10 -0.21 -0.55 8.53 7.89 2kvzA12 ASN 7 HA 0.13 0.42 0.31 -0.75 4.76 4.86 2kvzA12 ASN 7 HB2 -0.10 0.05 0.08 -0.04 2.88 2.87 2kvzA12 ASN 7 HB3 -0.16 -0.09 -0.13 -0.04 2.79 2.37 2kvzA12 ASN 7 HD21 -0.07 0.35 0.09 -0.04 7.03 7.36 2kvzA12 ASN 7 HD22 0.06 -0.12 0.03 -0.04 7.74 7.67 2kvzA12 GLN 8 H 0.07 0.70 -0.41 -0.55 8.47 8.28 2kvzA12 GLN 8 HA 0.06 0.17 0.80 -0.75 4.36 4.63 2kvzA12 GLN 8 HB2 0.04 0.03 -0.19 -0.04 2.15 2.00 2kvzA12 GLN 8 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 2kvzA12 GLN 8 HG2 0.07 -0.07 -0.37 -0.04 2.40 1.99 2kvzA12 GLN 8 HG3 0.12 -0.00 -0.21 -0.04 2.39 2.26 2kvzA12 GLN 8 HE21 0.11 -0.03 -0.17 -0.04 6.97 6.84 2kvzA12 GLN 8 HE22 0.11 -0.01 -0.08 -0.04 7.69 7.67 2kvzA12 VAL 9 H 0.11 0.69 0.15 -0.55 8.24 8.64 2kvzA12 VAL 9 HA -0.04 0.13 1.06 -0.75 4.13 4.52 2kvzA12 VAL 9 HB -0.17 0.11 0.27 -0.04 2.12 2.28 2kvzA12 VAL 9 HG13 -0.27 -0.01 -0.12 -0.04 0.97 0.52 2kvzA12 VAL 9 HG23 -0.42 -0.01 -0.02 -0.04 0.95 0.46 2kvzA12 THR 10 H -0.04 0.74 0.18 -0.55 8.28 8.62 2kvzA12 THR 10 HA -0.08 0.27 0.84 -0.75 4.39 4.67 2kvzA12 THR 10 HB -0.05 -0.08 0.03 -0.04 4.32 4.18 2kvzA12 THR 10 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.85 2kvzA12 VAL 11 H -0.15 0.68 0.35 -0.55 8.24 8.56 2kvzA12 VAL 11 HA -0.21 0.12 0.94 -0.75 4.13 4.23 2kvzA12 VAL 11 HB -0.23 -0.03 0.25 -0.04 2.12 2.06 2kvzA12 VAL 11 HG13 -0.53 0.01 -0.10 -0.04 0.97 0.30 2kvzA12 VAL 11 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.79 2kvzA12 ASN 12 H -0.25 0.60 0.32 -0.55 8.53 8.66 2kvzA12 ASN 12 HA -0.22 0.17 0.99 -0.75 4.76 4.95 2kvzA12 ASN 12 HB2 -0.12 0.02 0.05 -0.04 2.88 2.80 2kvzA12 ASN 12 HB3 -0.09 -0.00 -0.12 -0.04 2.79 2.54 2kvzA12 ASN 12 HD21 -0.06 0.05 -0.02 -0.04 7.03 6.96 2kvzA12 ASN 12 HD22 -0.08 -0.04 -0.03 -0.04 7.74 7.56 2kvzA12 TYR 13 H -0.03 0.29 0.09 -0.55 8.29 8.09 2kvzA12 TYR 13 HA -0.12 0.34 0.92 -0.75 4.56 4.94 2kvzA12 TYR 13 HB2 0.01 -0.12 0.20 -0.04 3.06 3.11 2kvzA12 TYR 13 HB3 0.17 0.05 0.04 -0.04 2.98 3.20 2kvzA12 TYR 13 HD2 0.05 0.06 -0.02 -0.04 7.15 7.20 2kvzA12 TYR 13 HE2 0.02 0.04 0.03 -0.04 6.85 6.91 2kvzA12 LEU 14 H -0.06 0.79 0.29 -0.55 8.37 8.85 2kvzA12 LEU 14 HA 0.02 0.24 0.67 -0.75 4.35 4.53 2kvzA12 LEU 14 HB2 -0.03 0.01 -0.19 -0.04 1.64 1.39 2kvzA12 LEU 14 HB3 -0.00 -0.20 -0.18 -0.04 1.64 1.22 2kvzA12 LEU 14 HG -0.06 0.14 -0.28 -0.04 1.64 1.39 2kvzA12 LEU 14 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2kvzA12 LEU 14 HD23 -0.02 0.01 -0.50 -0.04 0.89 0.34 2kvzA12 ASP 15 H 0.03 0.46 0.22 -0.55 8.40 8.57 2kvzA12 ASP 15 HA 0.11 0.32 0.87 -0.75 4.63 5.17 2kvzA12 ASP 15 HB2 0.07 0.08 0.14 -0.04 2.71 2.96 2kvzA12 ASP 15 HB3 0.05 -0.23 0.24 -0.04 2.70 2.72 2kvzA12 GLU 16 H 0.03 -0.09 0.11 -0.55 8.60 8.10 2kvzA12 GLU 16 HA 0.02 0.12 0.33 -0.75 4.29 4.01 2kvzA12 GLU 16 HB2 0.05 0.33 0.14 -0.04 2.09 2.57 2kvzA12 GLU 16 HB3 0.04 -0.08 -0.06 -0.04 1.99 1.84 2kvzA12 GLU 16 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 2kvzA12 GLU 16 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 2kvzA12 ASN 17 H 0.03 0.13 0.15 -0.55 8.53 8.29 2kvzA12 ASN 17 HA 0.01 0.24 0.54 -0.75 4.76 4.80 2kvzA12 ASN 17 HB2 0.02 0.08 0.23 -0.04 2.88 3.16 2kvzA12 ASN 17 HB3 0.02 0.07 0.11 -0.04 2.79 2.95 2kvzA12 ASN 17 HD21 0.03 0.06 0.05 -0.04 7.03 7.12 2kvzA12 ASN 17 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 2kvzA12 ASN 18 H 0.01 0.12 -1.00 -0.55 8.53 7.12 2kvzA12 ASN 18 HA -0.00 0.04 0.15 -0.75 4.76 4.20 2kvzA12 ASN 18 HB2 0.00 0.26 -0.01 -0.04 2.88 3.08 2kvzA12 ASN 18 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.83 2kvzA12 ASN 18 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 2kvzA12 ASN 18 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 2kvzA12 THR 19 H 0.02 -0.10 -0.81 -0.55 8.28 6.84 2kvzA12 THR 19 HA 0.01 0.14 0.55 -0.75 4.39 4.34 2kvzA12 THR 19 HB 0.02 -0.14 0.06 -0.04 4.32 4.22 2kvzA12 THR 19 HG23 0.02 0.04 -0.16 -0.04 1.22 1.08 2kvzA12 SER 20 H 0.01 0.19 0.13 -0.55 8.46 8.24 2kvzA12 SER 20 HA 0.02 0.20 0.62 -0.75 4.49 4.57 2kvzA12 SER 20 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 2kvzA12 SER 20 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 2kvzA12 ILE 21 H 0.02 0.51 0.32 -0.55 8.25 8.55 2kvzA12 ILE 21 HA -0.02 0.04 0.37 -0.75 4.18 3.82 2kvzA12 ILE 21 HB -0.18 -0.02 0.03 -0.04 1.89 1.67 2kvzA12 ILE 21 HG12 0.02 0.21 -0.13 -0.04 1.49 1.54 2kvzA12 ILE 21 HG13 -0.07 0.00 -0.22 -0.04 1.21 0.87 2kvzA12 ILE 21 HG23 -0.07 -0.01 -0.04 -0.04 0.93 0.77 2kvzA12 ILE 21 HD13 -0.39 -0.01 -0.16 -0.04 0.88 0.28 2kvzA12 ALA 22 H 0.07 0.21 -0.19 -0.55 8.40 7.94 2kvzA12 ALA 22 HA -0.01 0.20 0.70 -0.75 4.34 4.48 2kvzA12 ALA 22 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 2kvzA12 PRO 23 HA -0.00 -0.00 0.36 -0.51 4.44 4.29 2kvzA12 PRO 23 HB2 -0.00 0.11 -0.07 -0.04 2.28 2.28 2kvzA12 PRO 23 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 2kvzA12 PRO 23 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 2kvzA12 PRO 23 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 2kvzA12 PRO 23 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2kvzA12 PRO 23 HD3 0.01 0.16 0.10 -0.04 3.65 3.87 2kvzA12 SER 24 H -0.08 0.05 0.15 -0.55 8.46 8.03 2kvzA12 SER 24 HA -0.16 0.09 0.39 -0.75 4.49 4.06 2kvzA12 SER 24 HB2 -0.35 -0.02 0.06 -0.04 3.95 3.59 2kvzA12 SER 24 HB3 -0.26 0.02 -0.08 -0.04 3.93 3.57 2kvzA12 LEU 25 H -0.20 0.67 0.36 -0.55 8.37 8.65 2kvzA12 LEU 25 HA -0.15 0.09 0.74 -0.75 4.35 4.27 2kvzA12 LEU 25 HB2 0.09 0.06 0.14 -0.04 1.64 1.89 2kvzA12 LEU 25 HB3 -0.11 -0.05 0.31 -0.04 1.64 1.76 2kvzA12 LEU 25 HG 0.02 -0.02 -0.28 -0.04 1.64 1.32 2kvzA12 LEU 25 HD13 0.07 -0.01 0.00 -0.04 0.93 0.95 2kvzA12 LEU 25 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 2kvzA12 TYR 26 H -0.06 0.19 0.14 -0.55 8.29 8.01 2kvzA12 TYR 26 HA -0.00 0.13 0.58 -0.75 4.56 4.51 2kvzA12 TYR 26 HB2 0.01 -0.01 0.22 -0.04 3.06 3.23 2kvzA12 TYR 26 HB3 0.00 0.01 0.01 -0.04 2.98 2.95 2kvzA12 TYR 26 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 2kvzA12 TYR 26 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 2kvzA12 LEU 27 H 0.04 0.75 0.32 -0.55 8.37 8.93 2kvzA12 LEU 27 HA 0.10 0.09 0.85 -0.75 4.35 4.64 2kvzA12 LEU 27 HB2 0.01 -0.04 0.09 -0.04 1.64 1.66 2kvzA12 LEU 27 HB3 -0.04 0.07 0.30 -0.04 1.64 1.93 2kvzA12 LEU 27 HG 0.22 -0.05 -0.14 -0.04 1.64 1.63 2kvzA12 LEU 27 HD13 0.14 -0.00 0.04 -0.04 0.93 1.06 2kvzA12 LEU 27 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.62 2kvzA12 SER 28 H 0.06 0.29 0.15 -0.55 8.46 8.42 2kvzA12 SER 28 HA -0.08 0.33 1.11 -0.75 4.49 5.10 2kvzA12 SER 28 HB2 0.01 -0.09 -0.12 -0.04 3.95 3.71 2kvzA12 SER 28 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.88 2kvzA12 GLY 29 H -0.95 0.26 0.09 -0.55 8.43 7.28 2kvzA12 GLY 29 HA2 -0.34 0.17 0.72 -0.51 4.01 4.06 2kvzA12 GLY 29 HA3 -1.05 -0.02 0.35 -0.51 4.01 2.78 2kvzA12 LEU 30 H -0.32 0.13 0.11 -0.55 8.37 7.74 2kvzA12 LEU 30 HA -0.08 0.17 0.86 -0.75 4.35 4.55 2kvzA12 LEU 30 HB2 -0.01 -0.01 0.01 -0.04 1.64 1.60 2kvzA12 LEU 30 HB3 0.02 0.09 0.03 -0.04 1.64 1.74 2kvzA12 LEU 30 HG -0.01 0.02 -0.00 -0.04 1.64 1.61 2kvzA12 LEU 30 HD13 -0.03 0.03 -0.04 -0.04 0.93 0.84 2kvzA12 LEU 30 HD23 -0.05 -0.04 -0.09 -0.04 0.89 0.67 2kvzA12 PHE 31 H 0.14 0.10 0.10 -0.55 8.34 8.13 2kvzA12 PHE 31 HA 0.06 0.09 0.38 -0.75 4.62 4.39 2kvzA12 PHE 31 HB2 -0.00 0.00 0.06 -0.04 3.15 3.17 2kvzA12 PHE 31 HB3 0.00 -0.01 0.10 -0.04 3.06 3.11 2kvzA12 PHE 31 HD2 0.03 0.03 -0.16 -0.04 7.28 7.14 2kvzA12 PHE 31 HE2 0.03 -0.05 -0.04 -0.04 7.38 7.27 2kvzA12 PHE 31 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.27 2kvzA12 ASN 32 H -0.48 0.33 0.14 -0.55 8.53 7.98 2kvzA12 ASN 32 HA -0.26 -0.03 0.35 -0.75 4.76 4.06 2kvzA12 ASN 32 HB2 -0.66 -0.03 -0.04 -0.04 2.88 2.10 2kvzA12 ASN 32 HB3 -0.20 0.20 0.15 -0.04 2.79 2.90 2kvzA12 ASN 32 HD21 -0.04 0.02 0.04 -0.04 7.03 7.01 2kvzA12 ASN 32 HD22 -0.04 -0.03 -0.00 -0.04 7.74 7.63 2kvzA12 GLU 33 H 0.11 -0.02 0.11 -0.55 8.60 8.26 2kvzA12 GLU 33 HA 0.08 0.10 0.62 -0.75 4.29 4.34 2kvzA12 GLU 33 HB2 0.12 0.14 -0.29 -0.04 2.09 2.02 2kvzA12 GLU 33 HB3 0.44 0.07 0.01 -0.04 1.99 2.47 2kvzA12 GLU 33 HG2 0.33 0.07 -0.29 -0.04 2.34 2.40 2kvzA12 GLU 33 HG3 0.13 0.01 0.02 -0.04 2.34 2.46 2kvzA12 ALA 34 H 0.04 0.14 0.09 -0.55 8.40 8.12 2kvzA12 ALA 34 HA -0.11 0.30 0.55 -0.75 4.34 4.31 2kvzA12 ALA 34 HB3 -0.06 -0.00 0.07 -0.04 1.41 1.38 2kvzA12 TYR 35 H -0.48 0.51 0.43 -0.55 8.29 8.19 2kvzA12 TYR 35 HA -0.04 0.16 0.86 -0.75 4.56 4.78 2kvzA12 TYR 35 HB2 -0.27 -0.01 0.09 -0.04 3.06 2.83 2kvzA12 TYR 35 HB3 -0.83 0.00 -0.05 -0.04 2.98 2.07 2kvzA12 TYR 35 HD2 -0.53 0.01 -0.25 -0.04 7.15 6.34 2kvzA12 TYR 35 HE2 -0.23 0.03 -0.43 -0.04 6.85 6.18 2kvzA12 ASN 36 H 0.14 0.21 0.16 -0.55 8.53 8.50 2kvzA12 ASN 36 HA -0.08 0.16 0.73 -0.75 4.76 4.81 2kvzA12 ASN 36 HB2 0.03 -0.02 0.00 -0.04 2.88 2.85 2kvzA12 ASN 36 HB3 0.00 0.03 -0.10 -0.04 2.79 2.68 2kvzA12 ASN 36 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 2kvzA12 ASN 36 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.60 2kvzA12 VAL 37 H -0.03 0.13 0.05 -0.55 8.24 7.84 2kvzA12 VAL 37 HA 0.04 0.21 0.78 -0.75 4.13 4.41 2kvzA12 VAL 37 HB -0.11 -0.06 0.09 -0.04 2.12 1.99 2kvzA12 VAL 37 HG13 -0.09 0.02 -0.17 -0.04 0.97 0.68 2kvzA12 VAL 37 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2kvzA12 PRO 38 HA 0.05 0.02 0.39 -0.51 4.44 4.39 2kvzA12 PRO 38 HB2 0.13 -0.01 -0.01 -0.04 2.28 2.35 2kvzA12 PRO 38 HB3 0.07 0.03 0.01 -0.04 2.02 2.09 2kvzA12 PRO 38 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 2kvzA12 PRO 38 HG3 0.07 0.06 0.04 -0.04 2.03 2.16 2kvzA12 PRO 38 HD2 0.04 0.06 0.20 -0.04 3.68 3.95 2kvzA12 PRO 38 HD3 0.06 0.38 0.37 -0.04 3.65 4.41 2kvzA12 MET 39 H 0.06 0.14 0.11 -0.55 8.47 8.24 2kvzA12 MET 39 HA 0.23 0.15 0.75 -0.75 4.52 4.90 2kvzA12 MET 39 HB2 0.07 0.05 0.02 -0.04 2.15 2.24 2kvzA12 MET 39 HB3 0.06 -0.03 0.17 -0.04 2.03 2.19 2kvzA12 MET 39 HG2 0.12 0.01 -0.31 -0.04 2.63 2.41 2kvzA12 MET 39 HG3 0.25 0.02 -0.07 -0.04 2.56 2.72 2kvzA12 MET 39 HE3 0.07 0.00 -0.02 -0.04 2.10 2.11 2kvzA12 LYS 40 H 0.10 0.24 0.05 -0.55 8.42 8.25 2kvzA12 LYS 40 HA -0.09 0.11 0.71 -0.75 4.32 4.29 2kvzA12 LYS 40 HB2 -0.81 -0.00 0.03 -0.04 1.87 1.05 2kvzA12 LYS 40 HB3 -0.31 0.01 -0.09 -0.04 1.79 1.35 2kvzA12 LYS 40 HG2 -0.10 0.01 -0.08 -0.04 1.46 1.24 2kvzA12 LYS 40 HG3 -0.07 0.02 -0.15 -0.04 1.46 1.21 2kvzA12 LYS 40 HD2 -0.53 0.02 -0.05 -0.04 1.69 1.09 2kvzA12 LYS 40 HD3 -0.22 -0.01 -0.06 -0.04 1.68 1.35 2kvzA12 LYS 40 HE2 0.09 0.01 -0.06 -0.04 2.99 2.98 2kvzA12 LYS 40 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 2kvzA12 LYS 41 H -0.13 0.19 0.08 -0.55 8.42 8.01 2kvzA12 LYS 41 HA -0.38 0.18 0.96 -0.75 4.32 4.33 2kvzA12 LYS 41 HB2 -0.08 0.02 -0.10 -0.04 1.87 1.66 2kvzA12 LYS 41 HB3 -0.08 -0.04 0.10 -0.04 1.79 1.73 2kvzA12 LYS 41 HG2 -0.09 0.06 -0.09 -0.04 1.46 1.30 2kvzA12 LYS 41 HG3 -0.15 0.14 0.08 -0.04 1.46 1.48 2kvzA12 LYS 41 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 2kvzA12 LYS 41 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 2kvzA12 LYS 41 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2kvzA12 LYS 41 HE3 -0.03 -0.09 -0.01 -0.04 2.99 2.82 2kvzA12 ILE 42 H -0.28 0.18 0.02 -0.55 8.25 7.62 2kvzA12 ILE 42 HA -0.06 0.15 0.72 -0.75 4.18 4.23 2kvzA12 ILE 42 HB -0.03 0.03 -0.11 -0.04 1.89 1.73 2kvzA12 ILE 42 HG12 -0.16 0.02 -0.15 -0.04 1.49 1.16 2kvzA12 ILE 42 HG13 -0.31 -0.03 -0.19 -0.04 1.21 0.63 2kvzA12 ILE 42 HG23 0.05 0.03 0.01 -0.04 0.93 0.97 2kvzA12 ILE 42 HD13 -0.27 0.01 -0.14 -0.04 0.88 0.44 2kvzA12 LYS 43 H 0.03 0.13 0.08 -0.55 8.42 8.11 2kvzA12 LYS 43 HA -0.01 0.00 0.37 -0.75 4.32 3.92 2kvzA12 LYS 43 HB2 -0.01 0.03 0.13 -0.04 1.87 1.97 2kvzA12 LYS 43 HB3 0.02 -0.00 0.16 -0.04 1.79 1.93 2kvzA12 LYS 43 HG2 -0.06 0.01 -0.23 -0.04 1.46 1.14 2kvzA12 LYS 43 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 2kvzA12 LYS 43 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 2kvzA12 LYS 43 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 2kvzA12 LYS 43 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 2kvzA12 LYS 43 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2kvzA12 GLY 44 H -0.05 0.14 0.22 -0.55 8.43 8.20 2kvzA12 GLY 44 HA2 -0.11 0.04 0.30 -0.51 4.01 3.74 2kvzA12 GLY 44 HA3 -0.19 0.01 0.36 -0.51 4.01 3.68 2kvzA12 TYR 45 H -0.03 0.23 0.04 -0.55 8.29 7.98 2kvzA12 TYR 45 HA -0.03 0.20 0.85 -0.75 4.56 4.83 2kvzA12 TYR 45 HB2 -0.27 -0.01 -0.03 -0.04 3.06 2.71 2kvzA12 TYR 45 HB3 -0.28 -0.00 -0.14 -0.04 2.98 2.51 2kvzA12 TYR 45 HD2 -0.02 -0.06 -0.57 -0.04 7.15 6.47 2kvzA12 TYR 45 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.69 2kvzA12 THR 46 H 0.10 0.72 0.21 -0.55 8.28 8.77 2kvzA12 THR 46 HA 0.10 0.11 0.82 -0.75 4.39 4.66 2kvzA12 THR 46 HB 0.08 0.05 0.05 -0.04 4.32 4.46 2kvzA12 THR 46 HG23 0.08 0.03 -0.16 -0.04 1.22 1.13 2kvzA12 LEU 47 H 0.22 0.14 0.11 -0.55 8.37 8.30 2kvzA12 LEU 47 HA 0.35 0.11 0.61 -0.75 4.35 4.66 2kvzA12 LEU 47 HB2 0.36 0.02 0.06 -0.04 1.64 2.04 2kvzA12 LEU 47 HB3 0.18 -0.00 0.11 -0.04 1.64 1.90 2kvzA12 LEU 47 HG 0.14 -0.06 -0.31 -0.04 1.64 1.37 2kvzA12 LEU 47 HD13 -0.15 0.08 -0.09 -0.04 0.93 0.72 2kvzA12 LEU 47 HD23 0.23 -0.00 -0.06 -0.04 0.89 1.01 2kvzA12 LEU 48 H 0.11 0.55 0.44 -0.55 8.37 8.92 2kvzA12 LEU 48 HA 0.07 0.04 0.42 -0.75 4.35 4.12 2kvzA12 LEU 48 HB2 0.07 -0.02 0.01 -0.04 1.64 1.67 2kvzA12 LEU 48 HB3 0.04 0.02 0.15 -0.04 1.64 1.80 2kvzA12 LEU 48 HG 0.02 -0.00 -0.18 -0.04 1.64 1.44 2kvzA12 LEU 48 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 2kvzA12 LEU 48 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2kvzA12 LYS 49 H 0.04 0.22 0.04 -0.55 8.42 8.17 2kvzA12 LYS 49 HA 0.02 0.04 0.27 -0.75 4.32 3.90 2kvzA12 LYS 49 HB2 -0.01 0.36 -0.04 -0.04 1.87 2.14 2kvzA12 LYS 49 HB3 -0.02 -0.09 -0.16 -0.04 1.79 1.48 2kvzA12 LYS 49 HG2 -0.13 -0.03 -0.18 -0.04 1.46 1.08 2kvzA12 LYS 49 HG3 -0.09 0.04 0.07 -0.04 1.46 1.45 2kvzA12 LYS 49 HD2 -0.07 0.00 -0.02 -0.04 1.69 1.56 2kvzA12 LYS 49 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 2kvzA12 LYS 49 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2kvzA12 LYS 49 HE3 -0.05 -0.07 -0.15 -0.04 2.99 2.68 2kvzA12 TYR 50 H -0.15 0.23 0.06 -0.55 8.29 7.88 2kvzA12 TYR 50 HA -0.04 0.18 0.92 -0.75 4.56 4.87 2kvzA12 TYR 50 HB2 -0.05 0.08 0.06 -0.04 3.06 3.11 2kvzA12 TYR 50 HB3 -0.06 -0.01 0.05 -0.04 2.98 2.92 2kvzA12 TYR 50 HD2 -0.02 0.16 -0.07 -0.04 7.15 7.18 2kvzA12 TYR 50 HE2 -0.01 -0.09 0.03 -0.04 6.85 6.73 2kvzA12 ASP 51 H 0.01 0.18 0.06 -0.55 8.40 8.10 2kvzA12 ASP 51 HA -0.11 0.13 0.52 -0.75 4.63 4.41 2kvzA12 ASP 51 HB2 -0.03 0.01 0.06 -0.04 2.71 2.72 2kvzA12 ASP 51 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.67 2kvzA12 SER 52 H 0.04 0.01 -0.03 -0.55 8.46 7.93 2kvzA12 SER 52 HA 0.02 0.06 0.55 -0.75 4.49 4.37 2kvzA12 SER 52 HB2 0.05 -0.04 0.08 -0.04 3.95 4.01 2kvzA12 SER 52 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 2kvzA12 GLU 53 H 0.02 0.14 0.18 -0.55 8.60 8.40 2kvzA12 GLU 53 HA 0.14 0.02 0.40 -0.75 4.29 4.09 2kvzA12 GLU 53 HB2 0.00 0.01 0.14 -0.04 2.09 2.21 2kvzA12 GLU 53 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 2kvzA12 GLU 53 HG2 -0.01 -0.00 0.07 -0.04 2.34 2.36 2kvzA12 GLU 53 HG3 -0.01 0.10 0.15 -0.04 2.34 2.53 2kvzA12 ILE 54 H 0.17 0.12 0.18 -0.55 8.25 8.17 2kvzA12 ILE 54 HA -0.00 0.16 0.42 -0.75 4.18 4.01 2kvzA12 ILE 54 HB -0.08 -0.04 0.05 -0.04 1.89 1.78 2kvzA12 ILE 54 HG12 0.01 -0.02 0.09 -0.04 1.49 1.53 2kvzA12 ILE 54 HG13 -0.10 0.03 -0.20 -0.04 1.21 0.90 2kvzA12 ILE 54 HG23 -0.18 0.03 -0.03 -0.04 0.93 0.71 2kvzA12 ILE 54 HD13 -0.29 -0.03 0.02 -0.04 0.88 0.54 2kvzA12 LEU 55 H -0.04 -0.04 -0.14 -0.55 8.37 7.60 2kvzA12 LEU 55 HA -0.26 0.15 0.60 -0.75 4.35 4.10 2kvzA12 LEU 55 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 2kvzA12 LEU 55 HB3 -0.06 -0.03 0.15 -0.04 1.64 1.66 2kvzA12 LEU 55 HG -0.10 0.01 -0.19 -0.04 1.64 1.32 2kvzA12 LEU 55 HD13 -0.11 0.02 0.02 -0.04 0.93 0.82 2kvzA12 LEU 55 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 2kvzA12 GLY 56 H -0.56 0.38 0.30 -0.55 8.43 8.01 2kvzA12 GLY 56 HA2 -0.16 0.02 0.29 -0.51 4.01 3.66 2kvzA12 GLY 56 HA3 -0.17 0.10 0.33 -0.51 4.01 3.76 2kvzA12 VAL 57 H -0.06 0.15 0.10 -0.55 8.24 7.88 2kvzA12 VAL 57 HA 0.00 0.36 0.65 -0.75 4.13 4.39 2kvzA12 VAL 57 HB -0.02 -0.29 0.04 -0.04 2.12 1.81 2kvzA12 VAL 57 HG13 -0.05 -0.00 -0.26 -0.04 0.97 0.62 2kvzA12 VAL 57 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.79 2kvzA12 PHE 58 H 0.26 0.34 0.26 -0.55 8.34 8.65 2kvzA12 PHE 58 HA -0.01 0.03 0.44 -0.75 4.62 4.34 2kvzA12 PHE 58 HB2 0.01 0.08 0.18 -0.04 3.15 3.38 2kvzA12 PHE 58 HB3 0.01 0.06 -0.11 -0.04 3.06 2.99 2kvzA12 PHE 58 HD2 -0.05 0.04 0.02 -0.04 7.28 7.26 2kvzA12 PHE 58 HE2 -0.06 0.13 -0.23 -0.04 7.38 7.17 2kvzA12 PHE 58 HZ -0.02 0.01 -0.21 -0.04 7.32 7.05 2kvzA12 THR 59 H 0.11 0.12 0.18 -0.55 8.28 8.14 2kvzA12 THR 59 HA 0.13 0.07 0.56 -0.75 4.39 4.38 2kvzA12 THR 59 HB 0.09 0.29 0.10 -0.04 4.32 4.76 2kvzA12 THR 59 HG23 0.08 -0.05 0.10 -0.04 1.22 1.31 2kvzA12 GLU 60 H 0.22 0.12 0.14 -0.55 8.60 8.54 2kvzA12 GLU 60 HA 0.21 0.10 0.45 -0.75 4.29 4.29 2kvzA12 GLU 60 HB2 0.39 -0.02 0.06 -0.04 2.09 2.47 2kvzA12 GLU 60 HB3 0.12 0.00 0.04 -0.04 1.99 2.12 2kvzA12 GLU 60 HG2 -0.03 0.03 0.12 -0.04 2.34 2.43 2kvzA12 GLU 60 HG3 -0.17 -0.02 0.07 -0.04 2.34 2.17 2kvzA12 SER 61 H 0.10 -0.05 -0.24 -0.55 8.46 7.73 2kvzA12 SER 61 HA 0.05 0.24 0.94 -0.75 4.49 4.96 2kvzA12 SER 61 HB2 0.05 -0.06 -0.03 -0.04 3.95 3.87 2kvzA12 SER 61 HB3 0.04 0.07 0.04 -0.04 3.93 4.03 2kvzA12 PRO 62 HA 0.04 0.37 0.57 -0.51 4.44 4.91 2kvzA12 PRO 62 HB2 0.03 -0.05 0.08 -0.04 2.28 2.30 2kvzA12 PRO 62 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 2kvzA12 PRO 62 HG2 0.02 -0.02 0.15 -0.04 2.03 2.14 2kvzA12 PRO 62 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 2kvzA12 PRO 62 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 2kvzA12 PRO 62 HD3 0.04 0.20 0.18 -0.04 3.65 4.03 2kvzA12 GLN 63 H 0.02 0.54 0.47 -0.55 8.47 8.95 2kvzA12 GLN 63 HA 0.01 0.10 0.79 -0.75 4.36 4.50 2kvzA12 GLN 63 HB2 0.03 0.05 0.07 -0.04 2.15 2.25 2kvzA12 GLN 63 HB3 -0.01 -0.06 0.24 -0.04 2.02 2.15 2kvzA12 GLN 63 HG2 -0.00 -0.02 -0.36 -0.04 2.40 1.98 2kvzA12 GLN 63 HG3 0.01 0.01 -0.04 -0.04 2.39 2.33 2kvzA12 GLN 63 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.80 2kvzA12 GLN 63 HE22 0.13 0.04 -0.09 -0.04 7.69 7.73 2kvzA12 THR 64 H -0.01 0.20 0.18 -0.55 8.28 8.10 2kvzA12 THR 64 HA -0.05 0.33 0.91 -0.75 4.39 4.83 2kvzA12 THR 64 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 2kvzA12 THR 64 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.98 2kvzA12 ILE 65 H -0.09 0.78 0.37 -0.55 8.25 8.75 2kvzA12 ILE 65 HA -0.04 0.12 0.92 -0.75 4.18 4.42 2kvzA12 ILE 65 HB -0.11 -0.05 0.10 -0.04 1.89 1.79 2kvzA12 ILE 65 HG12 -0.01 0.03 -0.20 -0.04 1.49 1.27 2kvzA12 ILE 65 HG13 -0.05 0.07 -0.26 -0.04 1.21 0.94 2kvzA12 ILE 65 HG23 -0.06 -0.01 -0.21 -0.04 0.93 0.62 2kvzA12 ILE 65 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 2kvzA12 ASN 66 H -0.04 0.17 0.12 -0.55 8.53 8.23 2kvzA12 ASN 66 HA -0.09 0.16 0.63 -0.75 4.76 4.70 2kvzA12 ASN 66 HB2 -0.03 -0.04 0.23 -0.04 2.88 3.00 2kvzA12 ASN 66 HB3 -0.04 -0.00 0.03 -0.04 2.79 2.74 2kvzA12 ASN 66 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.95 2kvzA12 ASN 66 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.67 2kvzA12 ILE 67 H -0.19 0.68 0.35 -0.55 8.25 8.54 2kvzA12 ILE 67 HA -0.15 0.10 0.88 -0.75 4.18 4.26 2kvzA12 ILE 67 HB -0.36 0.02 0.12 -0.04 1.89 1.62 2kvzA12 ILE 67 HG12 -0.26 0.04 -0.17 -0.04 1.49 1.06 2kvzA12 ILE 67 HG13 -0.29 0.03 -0.09 -0.04 1.21 0.82 2kvzA12 ILE 67 HG23 -0.39 -0.01 -0.14 -0.04 0.93 0.36 2kvzA12 ILE 67 HD13 -0.22 0.01 -0.14 -0.04 0.88 0.49 2kvzA12 ILE 68 H -0.12 0.28 0.10 -0.55 8.25 7.96 2kvzA12 ILE 68 HA -0.08 0.16 0.63 -0.75 4.18 4.13 2kvzA12 ILE 68 HB -0.02 -0.01 0.18 -0.04 1.89 1.99 2kvzA12 ILE 68 HG12 -0.03 -0.07 -0.20 -0.04 1.49 1.15 2kvzA12 ILE 68 HG13 -0.04 0.05 -0.16 -0.04 1.21 1.02 2kvzA12 ILE 68 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 2kvzA12 ILE 68 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.84 2kvzA12 TYR 69 H 0.05 0.92 0.42 -0.55 8.29 9.12 2kvzA12 TYR 69 HA 0.10 0.09 1.01 -0.75 4.56 5.01 2kvzA12 TYR 69 HB2 -0.04 0.03 0.04 -0.04 3.06 3.05 2kvzA12 TYR 69 HB3 0.21 -0.04 -0.18 -0.04 2.98 2.93 2kvzA12 TYR 69 HD2 0.03 -0.01 -0.36 -0.04 7.15 6.77 2kvzA12 TYR 69 HE2 0.07 -0.06 -0.07 -0.04 6.85 6.75 2kvzA12 GLN 70 H 0.28 0.94 0.36 -0.55 8.47 9.50 2kvzA12 GLN 70 HA 0.16 0.13 0.89 -0.75 4.36 4.79 2kvzA12 GLN 70 HB2 0.10 -0.03 0.04 -0.04 2.15 2.22 2kvzA12 GLN 70 HB3 0.10 0.00 0.07 -0.04 2.02 2.16 2kvzA12 GLN 70 HG2 0.04 0.15 -0.20 -0.04 2.40 2.35 2kvzA12 GLN 70 HG3 0.06 -0.04 0.04 -0.04 2.39 2.41 2kvzA12 GLN 70 HE21 0.02 0.08 -0.05 -0.04 6.97 6.99 2kvzA12 GLN 70 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 2kvzA12 LYS 71 H 0.10 0.14 0.17 -0.55 8.42 8.28 2kvzA12 LYS 71 HA -0.43 0.16 0.65 -0.75 4.32 3.95 2kvzA12 LYS 71 HB2 -0.12 -0.01 0.04 -0.04 1.87 1.74 2kvzA12 LYS 71 HB3 -0.14 0.02 0.16 -0.04 1.79 1.78 2kvzA12 LYS 71 HG2 0.02 -0.05 0.21 -0.04 1.46 1.60 2kvzA12 LYS 71 HG3 -0.01 0.02 0.08 -0.04 1.46 1.50 2kvzA12 LYS 71 HD2 0.04 -0.00 0.06 -0.04 1.69 1.75 2kvzA12 LYS 71 HD3 0.13 0.02 0.11 -0.04 1.68 1.90 2kvzA12 LYS 71 HE2 0.06 0.02 0.07 -0.04 2.99 3.10 2kvzA12 LYS 71 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 2kvzA12 LYS 72 H -0.28 0.68 0.24 -0.55 8.42 8.51 2kvzA12 LYS 72 HA -0.04 0.08 0.28 -0.75 4.32 3.89 2kvzA12 LYS 72 HB2 -0.06 -0.07 -0.24 -0.04 1.87 1.46 2kvzA12 LYS 72 HB3 -0.13 -0.16 -0.14 -0.04 1.79 1.32 2kvzA12 LYS 72 HG2 -0.05 0.12 -0.32 -0.04 1.46 1.17 2kvzA12 LYS 72 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.34 2kvzA12 LYS 72 HD2 -0.03 -0.03 -0.14 -0.04 1.69 1.45 2kvzA12 LYS 72 HD3 -0.05 -0.08 -0.11 -0.04 1.68 1.40 2kvzA12 LYS 72 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2kvzA12 LYS 72 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2kvzA12 ALA 73 H -0.16 0.06 -0.10 -0.55 8.40 7.65 2kvzA12 ALA 73 HA -0.09 -0.05 0.34 -0.75 4.34 3.79 2kvzA12 ALA 73 HB3 -0.05 0.08 -0.03 -0.04 1.41 1.36 2kvzA12 PRO 74 HA -0.04 0.12 0.40 -0.51 4.44 4.41 2kvzA12 PRO 74 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 2kvzA12 PRO 74 HB3 -0.04 0.02 0.05 -0.04 2.02 2.02 2kvzA12 PRO 74 HG2 -0.06 0.05 0.02 -0.04 2.03 2.00 2kvzA12 PRO 74 HG3 -0.07 -0.00 -0.01 -0.04 2.03 1.90 2kvzA12 PRO 74 HD2 -0.07 0.07 0.17 -0.04 3.68 3.82 2kvzA12 PRO 74 HD3 -0.11 0.06 0.17 -0.04 3.65 3.73 2kvzA12 GLU 75 H -0.04 0.04 -0.20 -0.55 8.60 7.86 2kvzA12 GLU 75 HA 0.00 -0.01 0.46 -0.75 4.29 3.99 2kvzA12 GLU 75 HB2 -0.03 0.00 0.00 -0.04 2.09 2.03 2kvzA12 GLU 75 HB3 -0.01 0.06 -0.19 -0.04 1.99 1.81 2kvzA12 GLU 75 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 2kvzA12 GLU 75 HG3 0.03 0.02 0.01 -0.04 2.34 2.36 2kvzA12 GLN 76 H 0.01 0.03 0.14 -0.55 8.47 8.10 2kvzA12 GLN 76 HA -0.01 0.22 0.42 -0.75 4.36 4.23 2kvzA12 GLN 76 HB2 0.01 -0.16 0.21 -0.04 2.15 2.16 2kvzA12 GLN 76 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 2kvzA12 GLN 76 HG2 -0.01 0.08 -0.02 -0.04 2.40 2.41 2kvzA12 GLN 76 HG3 -0.00 0.09 0.09 -0.04 2.39 2.53 2kvzA12 GLN 76 HE21 -0.01 0.05 0.01 -0.04 6.97 6.98 2kvzA12 GLN 76 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 2kvzA12 ALA 77 H 0.01 -0.01 0.06 -0.55 8.40 7.91 2kvzA12 ALA 77 HA -0.02 0.16 0.38 -0.75 4.34 4.11 2kvzA12 ALA 77 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 2kvzA12 LEU 78 H -0.05 0.06 0.09 -0.55 8.37 7.92 2kvzA12 LEU 78 HA -0.08 0.23 0.80 -0.75 4.35 4.54 2kvzA12 LEU 78 HB2 -0.22 -0.02 -0.02 -0.04 1.64 1.34 2kvzA12 LEU 78 HB3 -0.16 0.06 -0.04 -0.04 1.64 1.46 2kvzA12 LEU 78 HG -0.06 -0.08 -0.13 -0.04 1.64 1.33 2kvzA12 LEU 78 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.79 2kvzA12 LEU 78 HD23 -0.05 0.05 -0.10 -0.04 0.89 0.75 2kvzA12 GLU 79 H -0.13 0.17 0.08 -0.55 8.60 8.17 2kvzA12 GLU 79 HA -0.15 0.07 0.47 -0.75 4.29 3.93 2kvzA12 GLU 79 HB2 -0.37 -0.02 0.15 -0.04 2.09 1.81 2kvzA12 GLU 79 HB3 -0.48 0.01 -0.07 -0.04 1.99 1.41 2kvzA12 GLU 79 HG2 -0.11 0.04 -0.03 -0.04 2.34 2.20 2kvzA12 GLU 79 HG3 -0.10 0.03 0.02 -0.04 2.34 2.25 2kvzA12 HIS 80 H -0.02 0.20 0.13 -0.55 8.41 8.18 2kvzA12 HIS 80 HA -0.06 0.09 0.67 -0.75 4.63 4.58 2kvzA12 HIS 80 HB2 -0.03 -0.04 0.17 -0.04 3.26 3.32 2kvzA12 HIS 80 HB3 0.01 0.07 -0.00 -0.04 3.20 3.24 2kvzA12 HIS 80 HD2 0.03 0.09 -0.07 -0.04 6.97 6.98 2kvzA12 HIS 80 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.65 2kvzA12 HIS 81 H -0.05 0.29 0.10 -0.55 8.41 8.20 2kvzA12 HIS 81 HA 0.08 0.05 0.47 -0.75 4.63 4.48 2kvzA12 HIS 81 HB2 0.02 -0.00 0.10 -0.04 3.26 3.34 2kvzA12 HIS 81 HB3 0.15 -0.06 0.04 -0.04 3.20 3.29 2kvzA12 HIS 81 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 2kvzA12 HIS 81 HE1 -0.11 -0.01 0.05 -0.04 7.75 7.63 2kvzA12 HIS 82 H 0.24 0.14 0.19 -0.55 8.41 8.43 2kvzA12 HIS 82 HA 0.01 0.21 0.24 -0.75 4.63 4.34 2kvzA12 HIS 82 HB2 0.03 0.02 0.15 -0.04 3.26 3.42 2kvzA12 HIS 82 HB3 0.03 -0.03 0.05 -0.04 3.20 3.21 2kvzA12 HIS 82 HD2 0.02 0.04 0.05 -0.04 6.97 7.04 2kvzA12 HIS 82 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2kvzA12 HIS 83 H 0.25 -0.04 -0.40 -0.55 8.41 7.68 2kvzA12 HIS 83 HA -0.15 0.16 0.67 -0.75 4.63 4.56 2kvzA12 HIS 83 HB2 0.03 -0.06 0.04 -0.04 3.26 3.24 2kvzA12 HIS 83 HB3 -0.02 -0.00 -0.06 -0.04 3.20 3.08 2kvzA12 HIS 83 HD2 -0.10 0.05 0.14 -0.04 6.97 7.01 2kvzA12 HIS 83 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 2kvzA12 HIS 84 H 0.11 0.43 -0.38 -0.55 8.41 8.03 2kvzA12 HIS 84 HA -0.08 0.15 0.83 -0.75 4.63 4.76 2kvzA12 HIS 84 HB2 0.06 0.12 0.05 -0.04 3.26 3.45 2kvzA12 HIS 84 HB3 0.02 -0.10 0.09 -0.04 3.20 3.16 2kvzA12 HIS 84 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 2kvzA12 HIS 84 HE1 -0.16 -0.01 -0.06 -0.04 7.75 7.48 2kvzA12 HIS 85 H 0.15 0.06 0.02 -0.55 8.41 8.10 2kvzA12 HIS 85 HA 0.10 0.25 0.58 -0.75 4.63 4.81 2kvzA12 HIS 85 HB2 0.04 -0.02 -0.02 -0.04 3.26 3.22 2kvzA12 HIS 85 HB3 0.03 0.00 0.02 -0.04 3.20 3.22 2kvzA12 HIS 85 HD2 0.00 -0.04 -0.01 -0.04 6.97 6.88 2kvzA12 HIS 85 HE1 -0.04 -0.02 -0.12 -0.04 7.75 7.53