============================================================================= 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 20.600 12.508 -7.475 -99.200 -91.000 TYR 13 0.840 -4.711 1.698 -1.734 -99.200 -91.000 TYR 26 0.840 5.382 5.952 -5.959 -99.200 -91.000 PHE 31 1.000 15.847 8.445 7.138 -99.200 -91.000 TYR 35 0.840 4.734 3.360 7.241 -99.200 -91.000 TYR 45 0.840 -13.520 -4.758 -4.660 -99.200 -91.000 TYR 50 0.840 -2.492 -5.419 7.444 -99.200 -91.000 PHE 58 1.000 7.260 7.102 6.055 -99.200 -91.000 TYR 69 0.840 -8.661 -2.516 0.534 -99.200 -91.000 HIS 80 0.900 -12.726 -16.347 -8.617 -99.200 -91.000 HIS 81 0.900 -14.311 -17.005 -16.886 -99.200 -91.000 HIS 82 0.900 -9.969 -21.704 -11.417 -99.200 -91.000 HIS 83 0.900 -6.372 -18.862 -18.916 -99.200 -91.000 HIS 84 0.900 -2.703 -24.281 -21.360 -99.200 -91.000 HIS 85 0.900 0.453 -17.370 -18.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA1 MET 1 HA 0.05 -0.13 0.24 -0.75 4.52 3.93 2kvzA1 MET 1 HB2 0.03 0.01 0.14 -0.04 2.15 2.28 2kvzA1 MET 1 HB3 0.04 0.03 0.03 -0.04 2.03 2.09 2kvzA1 MET 1 HG2 0.03 -0.01 0.05 -0.04 2.63 2.65 2kvzA1 MET 1 HG3 0.02 -0.01 0.05 -0.04 2.56 2.58 2kvzA1 MET 1 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 2kvzA1 ASP 2 H 0.08 0.04 0.13 -0.55 8.40 8.10 2kvzA1 ASP 2 HA 0.02 0.24 0.67 -0.75 4.63 4.80 2kvzA1 ASP 2 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.83 2kvzA1 ASP 2 HB3 0.01 0.07 -0.11 -0.04 2.70 2.63 2kvzA1 PHE 3 H 0.16 0.05 0.11 -0.55 8.34 8.11 2kvzA1 PHE 3 HA -0.01 0.16 0.87 -0.75 4.62 4.88 2kvzA1 PHE 3 HB2 -0.01 -0.00 0.05 -0.04 3.15 3.15 2kvzA1 PHE 3 HB3 -0.01 0.02 0.09 -0.04 3.06 3.13 2kvzA1 PHE 3 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 2kvzA1 PHE 3 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 2kvzA1 PHE 3 HZ -0.01 0.00 0.00 -0.04 7.32 7.27 2kvzA1 GLY 4 H -0.83 0.14 0.14 -0.55 8.43 7.34 2kvzA1 GLY 4 HA2 -0.39 -0.01 0.29 -0.51 4.01 3.40 2kvzA1 GLY 4 HA3 -0.15 0.10 0.47 -0.51 4.01 3.92 2kvzA1 LYS 5 H -0.15 0.06 -0.34 -0.55 8.42 7.44 2kvzA1 LYS 5 HA -0.02 0.24 0.92 -0.75 4.32 4.70 2kvzA1 LYS 5 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.73 2kvzA1 LYS 5 HB3 0.01 0.21 0.00 -0.04 1.79 1.97 2kvzA1 LYS 5 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 2kvzA1 LYS 5 HG3 0.00 0.02 -0.60 -0.04 1.46 0.85 2kvzA1 LYS 5 HD2 0.03 -0.03 -0.15 -0.04 1.69 1.50 2kvzA1 LYS 5 HD3 0.02 -0.04 -0.13 -0.04 1.68 1.49 2kvzA1 LYS 5 HE2 0.03 0.16 0.05 -0.04 2.99 3.19 2kvzA1 LYS 5 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 2kvzA1 PRO 6 HA -0.02 0.06 0.56 -0.51 4.44 4.53 2kvzA1 PRO 6 HB2 0.05 -0.06 -0.05 -0.04 2.28 2.18 2kvzA1 PRO 6 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 2kvzA1 PRO 6 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 2kvzA1 PRO 6 HG3 -0.04 0.01 -0.06 -0.04 2.03 1.89 2kvzA1 PRO 6 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 2kvzA1 PRO 6 HD3 -0.03 0.34 -0.07 -0.04 3.65 3.84 2kvzA1 ASN 7 H 0.04 0.11 0.08 -0.55 8.53 8.22 2kvzA1 ASN 7 HA 0.16 0.33 0.56 -0.75 4.76 5.05 2kvzA1 ASN 7 HB2 0.33 0.07 0.05 -0.04 2.88 3.29 2kvzA1 ASN 7 HB3 0.25 0.01 -0.00 -0.04 2.79 3.00 2kvzA1 ASN 7 HD21 0.24 -0.05 -0.13 -0.04 7.03 7.05 2kvzA1 ASN 7 HD22 -0.08 0.08 -0.27 -0.04 7.74 7.43 2kvzA1 GLN 8 H 0.09 -0.01 -0.53 -0.55 8.47 7.47 2kvzA1 GLN 8 HA 0.14 0.21 0.50 -0.75 4.36 4.45 2kvzA1 GLN 8 HB2 0.17 -0.02 -0.09 -0.04 2.15 2.16 2kvzA1 GLN 8 HB3 0.17 0.02 -0.24 -0.04 2.02 1.93 2kvzA1 GLN 8 HG2 0.02 0.02 -0.14 -0.04 2.40 2.27 2kvzA1 GLN 8 HG3 0.03 -0.13 -0.05 -0.04 2.39 2.20 2kvzA1 GLN 8 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.85 2kvzA1 GLN 8 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 2kvzA1 VAL 9 H 0.13 0.63 0.32 -0.55 8.24 8.77 2kvzA1 VAL 9 HA -0.02 0.17 1.00 -0.75 4.13 4.52 2kvzA1 VAL 9 HB -0.26 -0.05 0.18 -0.04 2.12 1.95 2kvzA1 VAL 9 HG13 -0.14 -0.01 -0.24 -0.04 0.97 0.53 2kvzA1 VAL 9 HG23 -0.37 0.01 -0.00 -0.04 0.95 0.55 2kvzA1 THR 10 H -0.08 0.98 0.33 -0.55 8.28 8.96 2kvzA1 THR 10 HA -0.33 0.16 0.69 -0.75 4.39 4.16 2kvzA1 THR 10 HB -0.12 -0.04 0.19 -0.04 4.32 4.30 2kvzA1 THR 10 HG23 -0.33 -0.01 -0.19 -0.04 1.22 0.65 2kvzA1 VAL 11 H -0.17 0.92 0.40 -0.55 8.24 8.84 2kvzA1 VAL 11 HA -0.16 0.14 0.92 -0.75 4.13 4.28 2kvzA1 VAL 11 HB -0.11 -0.02 0.27 -0.04 2.12 2.22 2kvzA1 VAL 11 HG13 -0.42 0.00 -0.11 -0.04 0.97 0.40 2kvzA1 VAL 11 HG23 -0.11 0.02 -0.01 -0.04 0.95 0.81 2kvzA1 ASN 12 H -0.15 0.68 0.38 -0.55 8.53 8.90 2kvzA1 ASN 12 HA -0.02 0.12 0.99 -0.75 4.76 5.09 2kvzA1 ASN 12 HB2 -0.04 -0.00 0.16 -0.04 2.88 2.95 2kvzA1 ASN 12 HB3 0.00 -0.04 -0.05 -0.04 2.79 2.66 2kvzA1 ASN 12 HD21 -0.07 0.13 -0.07 -0.04 7.03 6.98 2kvzA1 ASN 12 HD22 -0.08 -0.00 -0.14 -0.04 7.74 7.48 2kvzA1 TYR 13 H 0.21 0.24 0.09 -0.55 8.29 8.29 2kvzA1 TYR 13 HA 0.17 0.34 0.91 -0.75 4.56 5.22 2kvzA1 TYR 13 HB2 0.06 -0.07 0.21 -0.04 3.06 3.22 2kvzA1 TYR 13 HB3 0.13 0.03 0.07 -0.04 2.98 3.17 2kvzA1 TYR 13 HD2 0.17 0.04 -0.02 -0.04 7.15 7.30 2kvzA1 TYR 13 HE2 0.08 -0.07 0.01 -0.04 6.85 6.82 2kvzA1 LEU 14 H 0.13 0.80 0.25 -0.55 8.37 8.99 2kvzA1 LEU 14 HA 0.10 0.10 0.31 -0.75 4.35 4.11 2kvzA1 LEU 14 HB2 0.04 0.02 -0.16 -0.04 1.64 1.50 2kvzA1 LEU 14 HB3 0.04 -0.13 -0.25 -0.04 1.64 1.26 2kvzA1 LEU 14 HG 0.02 0.09 -0.25 -0.04 1.64 1.46 2kvzA1 LEU 14 HD13 0.01 0.00 -0.16 -0.04 0.93 0.73 2kvzA1 LEU 14 HD23 0.04 -0.01 -0.49 -0.04 0.89 0.38 2kvzA1 ASP 15 H 0.08 0.61 0.27 -0.55 8.40 8.81 2kvzA1 ASP 15 HA 0.06 0.27 0.77 -0.75 4.63 4.98 2kvzA1 ASP 15 HB2 0.08 0.06 0.15 -0.04 2.71 2.96 2kvzA1 ASP 15 HB3 0.04 -0.13 0.29 -0.04 2.70 2.87 2kvzA1 GLU 16 H 0.02 -0.10 0.16 -0.55 8.60 8.14 2kvzA1 GLU 16 HA -0.01 0.19 0.61 -0.75 4.29 4.33 2kvzA1 GLU 16 HB2 -0.04 0.17 -0.11 -0.04 2.09 2.08 2kvzA1 GLU 16 HB3 -0.00 -0.07 -0.04 -0.04 1.99 1.83 2kvzA1 GLU 16 HG2 0.01 -0.00 -0.27 -0.04 2.34 2.04 2kvzA1 GLU 16 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2kvzA1 ASN 17 H 0.02 0.11 0.18 -0.55 8.53 8.29 2kvzA1 ASN 17 HA 0.01 0.24 0.57 -0.75 4.76 4.83 2kvzA1 ASN 17 HB2 0.02 -0.04 0.15 -0.04 2.88 2.97 2kvzA1 ASN 17 HB3 0.02 0.08 0.20 -0.04 2.79 3.06 2kvzA1 ASN 17 HD21 0.02 -0.07 0.08 -0.04 7.03 7.03 2kvzA1 ASN 17 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 2kvzA1 ASN 18 H 0.01 0.15 -1.03 -0.55 8.53 7.11 2kvzA1 ASN 18 HA 0.02 0.02 0.12 -0.75 4.76 4.16 2kvzA1 ASN 18 HB2 0.02 0.24 -0.03 -0.04 2.88 3.06 2kvzA1 ASN 18 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 2kvzA1 ASN 18 HD21 0.01 -0.01 -0.36 -0.04 7.03 6.63 2kvzA1 ASN 18 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.65 2kvzA1 THR 19 H 0.03 -0.17 -0.41 -0.55 8.28 7.18 2kvzA1 THR 19 HA 0.04 0.24 0.82 -0.75 4.39 4.73 2kvzA1 THR 19 HB 0.04 -0.13 0.01 -0.04 4.32 4.20 2kvzA1 THR 19 HG23 0.04 0.05 -0.11 -0.04 1.22 1.16 2kvzA1 SER 20 H 0.05 0.21 0.08 -0.55 8.46 8.26 2kvzA1 SER 20 HA 0.10 0.23 0.60 -0.75 4.49 4.68 2kvzA1 SER 20 HB2 0.06 -0.03 -0.01 -0.04 3.95 3.93 2kvzA1 SER 20 HB3 0.06 0.01 0.12 -0.04 3.93 4.08 2kvzA1 ILE 21 H 0.13 0.52 0.32 -0.55 8.25 8.68 2kvzA1 ILE 21 HA 0.06 0.10 0.50 -0.75 4.18 4.09 2kvzA1 ILE 21 HB 0.07 -0.01 0.12 -0.04 1.89 2.03 2kvzA1 ILE 21 HG12 0.17 0.11 0.03 -0.04 1.49 1.76 2kvzA1 ILE 21 HG13 0.09 0.00 -0.15 -0.04 1.21 1.11 2kvzA1 ILE 21 HG23 0.11 -0.01 0.00 -0.04 0.93 1.00 2kvzA1 ILE 21 HD13 0.25 -0.02 -0.05 -0.04 0.88 1.02 2kvzA1 ALA 22 H 0.11 0.12 -0.27 -0.55 8.40 7.81 2kvzA1 ALA 22 HA 0.00 0.21 0.72 -0.75 4.34 4.51 2kvzA1 ALA 22 HB3 -0.09 -0.00 -0.01 -0.04 1.41 1.26 2kvzA1 PRO 23 HA 0.06 -0.01 0.41 -0.51 4.44 4.39 2kvzA1 PRO 23 HB2 0.06 0.03 0.02 -0.04 2.28 2.35 2kvzA1 PRO 23 HB3 0.07 0.03 0.07 -0.04 2.02 2.14 2kvzA1 PRO 23 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 2kvzA1 PRO 23 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2kvzA1 PRO 23 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 2kvzA1 PRO 23 HD3 0.01 0.18 0.11 -0.04 3.65 3.91 2kvzA1 SER 24 H 0.06 0.05 0.18 -0.55 8.46 8.21 2kvzA1 SER 24 HA 0.03 0.10 0.46 -0.75 4.49 4.32 2kvzA1 SER 24 HB2 -0.07 -0.03 0.07 -0.04 3.95 3.88 2kvzA1 SER 24 HB3 -0.19 0.03 -0.10 -0.04 3.93 3.63 2kvzA1 LEU 25 H 0.02 0.70 0.40 -0.55 8.37 8.94 2kvzA1 LEU 25 HA 0.12 0.08 0.59 -0.75 4.35 4.39 2kvzA1 LEU 25 HB2 0.25 0.06 0.10 -0.04 1.64 2.00 2kvzA1 LEU 25 HB3 0.10 -0.02 0.26 -0.04 1.64 1.94 2kvzA1 LEU 25 HG 0.07 -0.05 -0.34 -0.04 1.64 1.28 2kvzA1 LEU 25 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 2kvzA1 LEU 25 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.97 2kvzA1 TYR 26 H 0.28 0.20 0.17 -0.55 8.29 8.38 2kvzA1 TYR 26 HA 0.01 0.24 0.77 -0.75 4.56 4.82 2kvzA1 TYR 26 HB2 0.01 -0.02 0.18 -0.04 3.06 3.19 2kvzA1 TYR 26 HB3 0.00 -0.02 -0.04 -0.04 2.98 2.88 2kvzA1 TYR 26 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 2kvzA1 TYR 26 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 2kvzA1 LEU 27 H 0.00 0.85 0.32 -0.55 8.37 8.99 2kvzA1 LEU 27 HA 0.06 0.04 0.56 -0.75 4.35 4.26 2kvzA1 LEU 27 HB2 -0.04 0.03 0.12 -0.04 1.64 1.72 2kvzA1 LEU 27 HB3 -0.08 -0.03 0.29 -0.04 1.64 1.78 2kvzA1 LEU 27 HG 0.21 -0.07 -0.20 -0.04 1.64 1.53 2kvzA1 LEU 27 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.96 2kvzA1 LEU 27 HD23 -0.47 -0.00 0.00 -0.04 0.89 0.38 2kvzA1 SER 28 H 0.03 0.24 0.21 -0.55 8.46 8.39 2kvzA1 SER 28 HA -0.12 0.12 0.92 -0.75 4.49 4.66 2kvzA1 SER 28 HB2 0.01 0.02 -0.08 -0.04 3.95 3.85 2kvzA1 SER 28 HB3 -0.03 -0.00 0.19 -0.04 3.93 4.05 2kvzA1 GLY 29 H -1.03 0.20 -0.01 -0.55 8.43 7.04 2kvzA1 GLY 29 HA2 -0.20 0.22 0.88 -0.51 4.01 4.39 2kvzA1 GLY 29 HA3 -0.48 -0.03 0.36 -0.51 4.01 3.35 2kvzA1 LEU 30 H -0.19 0.09 0.13 -0.55 8.37 7.85 2kvzA1 LEU 30 HA -0.08 0.17 0.69 -0.75 4.35 4.37 2kvzA1 LEU 30 HB2 0.04 -0.03 0.02 -0.04 1.64 1.63 2kvzA1 LEU 30 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 2kvzA1 LEU 30 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 2kvzA1 LEU 30 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 2kvzA1 LEU 30 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 2kvzA1 PHE 31 H 0.13 0.12 0.16 -0.55 8.34 8.20 2kvzA1 PHE 31 HA 0.03 0.15 0.62 -0.75 4.62 4.67 2kvzA1 PHE 31 HB2 -0.02 0.02 0.11 -0.04 3.15 3.22 2kvzA1 PHE 31 HB3 0.01 -0.03 0.13 -0.04 3.06 3.13 2kvzA1 PHE 31 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 2kvzA1 PHE 31 HE2 0.04 0.00 -0.15 -0.04 7.38 7.23 2kvzA1 PHE 31 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.23 2kvzA1 ASN 32 H -0.46 0.46 0.28 -0.55 8.53 8.27 2kvzA1 ASN 32 HA -0.28 0.05 0.28 -0.75 4.76 4.05 2kvzA1 ASN 32 HB2 -0.52 -0.03 -0.19 -0.04 2.88 2.10 2kvzA1 ASN 32 HB3 -0.08 0.18 0.11 -0.04 2.79 2.96 2kvzA1 ASN 32 HD21 -0.02 0.02 0.12 -0.04 7.03 7.11 2kvzA1 ASN 32 HD22 -0.03 -0.03 0.04 -0.04 7.74 7.69 2kvzA1 GLU 33 H 0.21 0.20 -0.32 -0.55 8.60 8.15 2kvzA1 GLU 33 HA 0.09 0.14 0.66 -0.75 4.29 4.43 2kvzA1 GLU 33 HB2 0.13 -0.01 -0.11 -0.04 2.09 2.06 2kvzA1 GLU 33 HB3 0.42 0.14 0.06 -0.04 1.99 2.57 2kvzA1 GLU 33 HG2 0.33 0.01 -0.59 -0.04 2.34 2.04 2kvzA1 GLU 33 HG3 0.14 0.04 -0.03 -0.04 2.34 2.45 2kvzA1 ALA 34 H 0.04 0.15 0.18 -0.55 8.40 8.23 2kvzA1 ALA 34 HA -0.14 0.36 0.96 -0.75 4.34 4.76 2kvzA1 ALA 34 HB3 -0.07 -0.02 0.17 -0.04 1.41 1.46 2kvzA1 TYR 35 H -0.48 0.17 0.11 -0.55 8.29 7.55 2kvzA1 TYR 35 HA 0.05 0.13 0.58 -0.75 4.56 4.56 2kvzA1 TYR 35 HB2 0.03 0.02 0.09 -0.04 3.06 3.15 2kvzA1 TYR 35 HB3 0.03 -0.02 -0.07 -0.04 2.98 2.87 2kvzA1 TYR 35 HD2 -0.66 0.11 -0.30 -0.04 7.15 6.25 2kvzA1 TYR 35 HE2 -0.36 -0.04 -0.23 -0.04 6.85 6.19 2kvzA1 ASN 36 H 0.21 0.13 0.14 -0.55 8.53 8.47 2kvzA1 ASN 36 HA -0.02 0.19 0.84 -0.75 4.76 5.01 2kvzA1 ASN 36 HB2 0.07 -0.02 0.01 -0.04 2.88 2.90 2kvzA1 ASN 36 HB3 0.03 0.04 -0.02 -0.04 2.79 2.79 2kvzA1 ASN 36 HD21 0.06 -0.05 -0.06 -0.04 7.03 6.93 2kvzA1 ASN 36 HD22 0.02 0.03 -0.10 -0.04 7.74 7.66 2kvzA1 VAL 37 H -0.01 0.13 0.05 -0.55 8.24 7.86 2kvzA1 VAL 37 HA 0.07 0.20 0.66 -0.75 4.13 4.31 2kvzA1 VAL 37 HB -0.11 0.05 -0.11 -0.04 2.12 1.91 2kvzA1 VAL 37 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 2kvzA1 VAL 37 HG23 -0.19 -0.01 0.03 -0.04 0.95 0.73 2kvzA1 PRO 38 HA 0.07 0.03 0.48 -0.51 4.44 4.52 2kvzA1 PRO 38 HB2 0.16 0.00 0.03 -0.04 2.28 2.43 2kvzA1 PRO 38 HB3 0.09 0.03 0.03 -0.04 2.02 2.13 2kvzA1 PRO 38 HG2 0.06 0.01 0.07 -0.04 2.03 2.12 2kvzA1 PRO 38 HG3 0.07 0.06 0.04 -0.04 2.03 2.15 2kvzA1 PRO 38 HD2 0.00 0.06 0.19 -0.04 3.68 3.88 2kvzA1 PRO 38 HD3 0.04 0.35 0.36 -0.04 3.65 4.37 2kvzA1 MET 39 H 0.10 0.20 0.19 -0.55 8.47 8.41 2kvzA1 MET 39 HA 0.36 0.18 0.89 -0.75 4.52 5.20 2kvzA1 MET 39 HB2 0.12 0.00 0.04 -0.04 2.15 2.27 2kvzA1 MET 39 HB3 0.28 -0.02 -0.09 -0.04 2.03 2.16 2kvzA1 MET 39 HG2 0.11 0.02 -0.20 -0.04 2.63 2.52 2kvzA1 MET 39 HG3 0.03 0.12 -0.43 -0.04 2.56 2.24 2kvzA1 MET 39 HE3 -0.26 -0.01 -0.10 -0.04 2.10 1.69 2kvzA1 LYS 40 H 0.29 0.25 0.10 -0.55 8.42 8.51 2kvzA1 LYS 40 HA -0.01 0.16 0.83 -0.75 4.32 4.55 2kvzA1 LYS 40 HB2 -0.29 0.00 -0.02 -0.04 1.87 1.52 2kvzA1 LYS 40 HB3 -0.17 0.01 -0.12 -0.04 1.79 1.47 2kvzA1 LYS 40 HG2 -0.04 0.05 -0.08 -0.04 1.46 1.36 2kvzA1 LYS 40 HG3 0.01 -0.04 -0.52 -0.04 1.46 0.86 2kvzA1 LYS 40 HD2 -0.26 0.01 -0.11 -0.04 1.69 1.28 2kvzA1 LYS 40 HD3 -0.14 -0.01 -0.08 -0.04 1.68 1.41 2kvzA1 LYS 40 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.85 2kvzA1 LYS 40 HE3 -0.01 0.00 -0.13 -0.04 2.99 2.82 2kvzA1 LYS 41 H -0.07 0.19 0.05 -0.55 8.42 8.04 2kvzA1 LYS 41 HA -0.20 0.17 0.63 -0.75 4.32 4.16 2kvzA1 LYS 41 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 2kvzA1 LYS 41 HB3 -0.05 -0.02 0.21 -0.04 1.79 1.89 2kvzA1 LYS 41 HG2 -0.03 -0.19 -0.08 -0.04 1.46 1.12 2kvzA1 LYS 41 HG3 0.07 0.23 0.04 -0.04 1.46 1.76 2kvzA1 LYS 41 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 2kvzA1 LYS 41 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2kvzA1 LYS 41 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.92 2kvzA1 LYS 41 HE3 0.05 -0.04 -0.15 -0.04 2.99 2.80 2kvzA1 ILE 42 H -0.45 0.35 0.15 -0.55 8.25 7.74 2kvzA1 ILE 42 HA -0.24 0.06 0.47 -0.75 4.18 3.72 2kvzA1 ILE 42 HB -0.22 0.02 0.10 -0.04 1.89 1.74 2kvzA1 ILE 42 HG12 -0.27 -0.01 -0.12 -0.04 1.49 1.05 2kvzA1 ILE 42 HG13 -0.42 0.14 -0.10 -0.04 1.21 0.79 2kvzA1 ILE 42 HG23 -0.19 0.01 -0.13 -0.04 0.93 0.58 2kvzA1 ILE 42 HD13 -0.26 0.01 -0.07 -0.04 0.88 0.52 2kvzA1 LYS 43 H -0.23 0.21 0.20 -0.55 8.42 8.04 2kvzA1 LYS 43 HA -0.22 0.04 0.29 -0.75 4.32 3.68 2kvzA1 LYS 43 HB2 -0.98 0.14 -0.28 -0.04 1.87 0.71 2kvzA1 LYS 43 HB3 -0.35 0.02 0.13 -0.04 1.79 1.55 2kvzA1 LYS 43 HG2 -0.17 0.02 0.03 -0.04 1.46 1.30 2kvzA1 LYS 43 HG3 -0.24 -0.07 -0.13 -0.04 1.46 0.98 2kvzA1 LYS 43 HD2 -0.12 0.01 -0.08 -0.04 1.69 1.46 2kvzA1 LYS 43 HD3 -0.09 0.01 -0.01 -0.04 1.68 1.54 2kvzA1 LYS 43 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 2kvzA1 LYS 43 HE3 -0.06 -0.00 -0.00 -0.04 2.99 2.88 2kvzA1 GLY 44 H -0.20 0.10 -0.64 -0.55 8.43 7.15 2kvzA1 GLY 44 HA2 -0.04 0.01 0.18 -0.51 4.01 3.65 2kvzA1 GLY 44 HA3 -0.05 0.05 0.44 -0.51 4.01 3.94 2kvzA1 TYR 45 H -0.06 0.09 -0.24 -0.55 8.29 7.53 2kvzA1 TYR 45 HA 0.06 0.07 0.89 -0.75 4.56 4.83 2kvzA1 TYR 45 HB2 0.07 -0.10 -0.04 -0.04 3.06 2.95 2kvzA1 TYR 45 HB3 0.18 0.07 -0.34 -0.04 2.98 2.85 2kvzA1 TYR 45 HD2 0.04 -0.04 -0.09 -0.04 7.15 7.02 2kvzA1 TYR 45 HE2 0.02 -0.05 -0.04 -0.04 6.85 6.73 2kvzA1 THR 46 H 0.21 0.58 0.22 -0.55 8.28 8.74 2kvzA1 THR 46 HA 0.17 0.10 0.80 -0.75 4.39 4.71 2kvzA1 THR 46 HB 0.07 0.02 0.00 -0.04 4.32 4.37 2kvzA1 THR 46 HG23 0.05 0.03 -0.09 -0.04 1.22 1.18 2kvzA1 LEU 47 H 0.13 0.14 0.08 -0.55 8.37 8.17 2kvzA1 LEU 47 HA -0.30 0.09 0.57 -0.75 4.35 3.95 2kvzA1 LEU 47 HB2 -0.04 -0.01 0.06 -0.04 1.64 1.61 2kvzA1 LEU 47 HB3 0.01 0.00 0.12 -0.04 1.64 1.73 2kvzA1 LEU 47 HG -0.06 -0.02 -0.33 -0.04 1.64 1.19 2kvzA1 LEU 47 HD13 -0.49 0.07 -0.12 -0.04 0.93 0.35 2kvzA1 LEU 47 HD23 0.16 -0.01 -0.09 -0.04 0.89 0.91 2kvzA1 LEU 48 H -0.10 0.42 0.52 -0.55 8.37 8.66 2kvzA1 LEU 48 HA -0.03 0.04 0.42 -0.75 4.35 4.02 2kvzA1 LEU 48 HB2 -0.03 -0.06 0.07 -0.04 1.64 1.58 2kvzA1 LEU 48 HB3 -0.06 0.03 0.06 -0.04 1.64 1.63 2kvzA1 LEU 48 HG -0.05 0.01 -0.21 -0.04 1.64 1.35 2kvzA1 LEU 48 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.88 2kvzA1 LEU 48 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 2kvzA1 LYS 49 H -0.10 0.32 0.11 -0.55 8.42 8.19 2kvzA1 LYS 49 HA -0.18 0.04 0.42 -0.75 4.32 3.84 2kvzA1 LYS 49 HB2 -0.10 0.29 -0.07 -0.04 1.87 1.95 2kvzA1 LYS 49 HB3 -0.09 -0.09 -0.19 -0.04 1.79 1.38 2kvzA1 LYS 49 HG2 -0.19 0.19 -0.04 -0.04 1.46 1.38 2kvzA1 LYS 49 HG3 -0.23 -0.01 0.13 -0.04 1.46 1.31 2kvzA1 LYS 49 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 2kvzA1 LYS 49 HD3 -0.08 -0.06 -0.10 -0.04 1.68 1.39 2kvzA1 LYS 49 HE2 -0.13 -0.00 0.03 -0.04 2.99 2.84 2kvzA1 LYS 49 HE3 -0.08 -0.05 -0.01 -0.04 2.99 2.80 2kvzA1 TYR 50 H -0.54 0.20 0.17 -0.55 8.29 7.57 2kvzA1 TYR 50 HA -0.08 0.39 0.82 -0.75 4.56 4.93 2kvzA1 TYR 50 HB2 -0.07 0.01 0.09 -0.04 3.06 3.05 2kvzA1 TYR 50 HB3 -0.10 -0.06 0.07 -0.04 2.98 2.85 2kvzA1 TYR 50 HD2 -0.07 0.21 -0.22 -0.04 7.15 7.03 2kvzA1 TYR 50 HE2 -0.04 0.00 -0.08 -0.04 6.85 6.68 2kvzA1 ASP 51 H 0.11 0.18 0.17 -0.55 8.40 8.32 2kvzA1 ASP 51 HA -0.03 0.13 0.64 -0.75 4.63 4.62 2kvzA1 ASP 51 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 2kvzA1 ASP 51 HB3 0.03 0.07 0.11 -0.04 2.70 2.87 2kvzA1 SER 52 H -0.01 0.14 0.17 -0.55 8.46 8.21 2kvzA1 SER 52 HA 0.05 0.11 0.31 -0.75 4.49 4.21 2kvzA1 SER 52 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 2kvzA1 SER 52 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 2kvzA1 GLU 53 H 0.02 0.01 -0.35 -0.55 8.60 7.73 2kvzA1 GLU 53 HA -0.01 0.11 0.49 -0.75 4.29 4.12 2kvzA1 GLU 53 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 2kvzA1 GLU 53 HB3 0.00 -0.00 0.15 -0.04 1.99 2.10 2kvzA1 GLU 53 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.15 2kvzA1 GLU 53 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.25 2kvzA1 ILE 54 H -0.03 0.26 0.25 -0.55 8.25 8.18 2kvzA1 ILE 54 HA -0.03 0.14 0.56 -0.75 4.18 4.10 2kvzA1 ILE 54 HB -0.12 -0.05 -0.06 -0.04 1.89 1.62 2kvzA1 ILE 54 HG12 0.04 0.15 -0.05 -0.04 1.49 1.58 2kvzA1 ILE 54 HG13 -0.10 -0.02 -0.01 -0.04 1.21 1.04 2kvzA1 ILE 54 HG23 -0.05 0.02 -0.26 -0.04 0.93 0.60 2kvzA1 ILE 54 HD13 -0.28 -0.02 -0.07 -0.04 0.88 0.48 2kvzA1 LEU 55 H -0.10 0.07 0.19 -0.55 8.37 7.99 2kvzA1 LEU 55 HA -0.33 0.13 0.63 -0.75 4.35 4.03 2kvzA1 LEU 55 HB2 -0.09 -0.01 0.22 -0.04 1.64 1.72 2kvzA1 LEU 55 HB3 -0.13 0.04 0.05 -0.04 1.64 1.56 2kvzA1 LEU 55 HG -0.09 -0.04 0.05 -0.04 1.64 1.52 2kvzA1 LEU 55 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 2kvzA1 LEU 55 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.67 2kvzA1 GLY 56 H -0.40 0.25 0.16 -0.55 8.43 7.89 2kvzA1 GLY 56 HA2 -0.12 0.05 0.33 -0.51 4.01 3.76 2kvzA1 GLY 56 HA3 -0.13 0.02 0.35 -0.51 4.01 3.74 2kvzA1 VAL 57 H -0.09 0.21 0.09 -0.55 8.24 7.89 2kvzA1 VAL 57 HA -0.06 0.39 0.56 -0.75 4.13 4.27 2kvzA1 VAL 57 HB -0.07 -0.14 -0.21 -0.04 2.12 1.65 2kvzA1 VAL 57 HG13 -0.06 -0.01 -0.37 -0.04 0.97 0.50 2kvzA1 VAL 57 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.64 2kvzA1 PHE 58 H 0.19 0.36 0.17 -0.55 8.34 8.51 2kvzA1 PHE 58 HA 0.07 0.04 0.65 -0.75 4.62 4.62 2kvzA1 PHE 58 HB2 -0.04 -0.22 0.39 -0.04 3.15 3.24 2kvzA1 PHE 58 HB3 0.03 0.22 0.13 -0.04 3.06 3.41 2kvzA1 PHE 58 HD2 0.01 0.17 0.19 -0.04 7.28 7.61 2kvzA1 PHE 58 HE2 -0.07 0.07 -0.04 -0.04 7.38 7.30 2kvzA1 PHE 58 HZ -0.16 -0.02 -0.12 -0.04 7.32 6.97 2kvzA1 THR 59 H 0.09 0.13 0.24 -0.55 8.28 8.19 2kvzA1 THR 59 HA -0.02 0.07 0.38 -0.75 4.39 4.07 2kvzA1 THR 59 HB 0.06 -0.16 0.17 -0.04 4.32 4.35 2kvzA1 THR 59 HG23 0.00 0.05 0.04 -0.04 1.22 1.27 2kvzA1 GLU 60 H 0.12 0.12 0.13 -0.55 8.60 8.42 2kvzA1 GLU 60 HA 0.31 0.15 0.48 -0.75 4.29 4.47 2kvzA1 GLU 60 HB2 0.12 -0.02 0.04 -0.04 2.09 2.20 2kvzA1 GLU 60 HB3 0.13 0.05 0.13 -0.04 1.99 2.27 2kvzA1 GLU 60 HG2 0.49 0.03 -0.01 -0.04 2.34 2.81 2kvzA1 GLU 60 HG3 0.29 -0.08 0.02 -0.04 2.34 2.52 2kvzA1 SER 61 H 0.10 0.00 -0.48 -0.55 8.46 7.54 2kvzA1 SER 61 HA 0.06 0.26 0.67 -0.75 4.49 4.73 2kvzA1 SER 61 HB2 0.05 -0.00 -0.18 -0.04 3.95 3.78 2kvzA1 SER 61 HB3 0.05 -0.10 -0.07 -0.04 3.93 3.77 2kvzA1 PRO 62 HA 0.07 0.33 0.41 -0.51 4.44 4.74 2kvzA1 PRO 62 HB2 0.04 -0.06 0.11 -0.04 2.28 2.33 2kvzA1 PRO 62 HB3 0.07 0.01 0.04 -0.04 2.02 2.11 2kvzA1 PRO 62 HG2 0.05 -0.02 0.10 -0.04 2.03 2.12 2kvzA1 PRO 62 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 2kvzA1 PRO 62 HD2 0.04 0.03 0.18 -0.04 3.68 3.89 2kvzA1 PRO 62 HD3 0.05 0.25 0.19 -0.04 3.65 4.10 2kvzA1 GLN 63 H 0.03 0.25 0.27 -0.55 8.47 8.48 2kvzA1 GLN 63 HA 0.01 0.12 0.68 -0.75 4.36 4.41 2kvzA1 GLN 63 HB2 0.02 0.06 0.12 -0.04 2.15 2.30 2kvzA1 GLN 63 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 2kvzA1 GLN 63 HG2 0.00 0.02 -0.14 -0.04 2.40 2.24 2kvzA1 GLN 63 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 2kvzA1 GLN 63 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2kvzA1 GLN 63 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 2kvzA1 THR 64 H -0.01 0.18 0.15 -0.55 8.28 8.06 2kvzA1 THR 64 HA -0.06 0.27 1.09 -0.75 4.39 4.94 2kvzA1 THR 64 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 2kvzA1 THR 64 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.03 2kvzA1 ILE 65 H -0.07 0.70 0.24 -0.55 8.25 8.58 2kvzA1 ILE 65 HA -0.02 0.15 0.98 -0.75 4.18 4.54 2kvzA1 ILE 65 HB -0.09 -0.04 0.09 -0.04 1.89 1.81 2kvzA1 ILE 65 HG12 0.00 0.19 -0.06 -0.04 1.49 1.58 2kvzA1 ILE 65 HG13 -0.03 -0.07 -0.27 -0.04 1.21 0.80 2kvzA1 ILE 65 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.64 2kvzA1 ILE 65 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.82 2kvzA1 ASN 66 H -0.01 0.16 0.16 -0.55 8.53 8.30 2kvzA1 ASN 66 HA -0.04 0.18 0.97 -0.75 4.76 5.11 2kvzA1 ASN 66 HB2 -0.01 -0.06 0.20 -0.04 2.88 2.97 2kvzA1 ASN 66 HB3 -0.01 0.02 -0.00 -0.04 2.79 2.75 2kvzA1 ASN 66 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.96 2kvzA1 ASN 66 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 2kvzA1 ILE 67 H -0.09 0.62 0.28 -0.55 8.25 8.52 2kvzA1 ILE 67 HA -0.02 0.15 1.04 -0.75 4.18 4.59 2kvzA1 ILE 67 HB -0.20 0.04 0.14 -0.04 1.89 1.83 2kvzA1 ILE 67 HG12 -0.11 0.00 -0.13 -0.04 1.49 1.21 2kvzA1 ILE 67 HG13 -0.15 -0.05 -0.25 -0.04 1.21 0.72 2kvzA1 ILE 67 HG23 -0.16 -0.01 -0.16 -0.04 0.93 0.56 2kvzA1 ILE 67 HD13 -0.20 0.00 -0.12 -0.04 0.88 0.53 2kvzA1 ILE 68 H -0.08 0.55 0.26 -0.55 8.25 8.43 2kvzA1 ILE 68 HA 0.05 0.19 0.84 -0.75 4.18 4.51 2kvzA1 ILE 68 HB -0.05 -0.03 0.14 -0.04 1.89 1.92 2kvzA1 ILE 68 HG12 0.00 -0.09 -0.25 -0.04 1.49 1.12 2kvzA1 ILE 68 HG13 -0.02 0.05 -0.22 -0.04 1.21 0.98 2kvzA1 ILE 68 HG23 -0.00 -0.03 -0.31 -0.04 0.93 0.55 2kvzA1 ILE 68 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 2kvzA1 TYR 69 H 0.21 0.91 0.36 -0.55 8.29 9.22 2kvzA1 TYR 69 HA 0.08 0.01 1.02 -0.75 4.56 4.91 2kvzA1 TYR 69 HB2 0.22 0.04 0.14 -0.04 3.06 3.41 2kvzA1 TYR 69 HB3 0.28 -0.02 -0.14 -0.04 2.98 3.05 2kvzA1 TYR 69 HD2 0.19 0.05 -0.27 -0.04 7.15 7.08 2kvzA1 TYR 69 HE2 0.24 -0.02 -0.11 -0.04 6.85 6.92 2kvzA1 GLN 70 H 0.05 0.63 0.34 -0.55 8.47 8.94 2kvzA1 GLN 70 HA -0.12 0.17 0.66 -0.75 4.36 4.31 2kvzA1 GLN 70 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.11 2kvzA1 GLN 70 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2kvzA1 GLN 70 HG2 -0.02 0.21 -0.28 -0.04 2.40 2.26 2kvzA1 GLN 70 HG3 -0.03 -0.07 0.06 -0.04 2.39 2.31 2kvzA1 GLN 70 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2kvzA1 GLN 70 HE22 0.01 0.00 -0.14 -0.04 7.69 7.52 2kvzA1 LYS 71 H -0.24 0.13 0.19 -0.55 8.42 7.95 2kvzA1 LYS 71 HA -0.14 0.07 0.58 -0.75 4.32 4.07 2kvzA1 LYS 71 HB2 -0.06 0.06 0.18 -0.04 1.87 2.01 2kvzA1 LYS 71 HB3 0.00 -0.00 0.11 -0.04 1.79 1.86 2kvzA1 LYS 71 HG2 -0.50 0.05 0.06 -0.04 1.46 1.02 2kvzA1 LYS 71 HG3 -0.33 -0.01 0.14 -0.04 1.46 1.21 2kvzA1 LYS 71 HD2 -0.07 0.00 0.02 -0.04 1.69 1.61 2kvzA1 LYS 71 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2kvzA1 LYS 71 HE2 -0.04 0.00 0.00 -0.04 2.99 2.91 2kvzA1 LYS 71 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 2kvzA1 LYS 72 H 0.18 0.27 0.30 -0.55 8.42 8.61 2kvzA1 LYS 72 HA 0.05 0.13 0.50 -0.75 4.32 4.24 2kvzA1 LYS 72 HB2 0.06 -0.03 0.16 -0.04 1.87 2.02 2kvzA1 LYS 72 HB3 0.10 -0.05 0.10 -0.04 1.79 1.90 2kvzA1 LYS 72 HG2 0.15 0.23 0.21 -0.04 1.46 2.01 2kvzA1 LYS 72 HG3 0.08 -0.05 -0.13 -0.04 1.46 1.32 2kvzA1 LYS 72 HD2 0.06 -0.07 -0.02 -0.04 1.69 1.61 2kvzA1 LYS 72 HD3 0.09 -0.05 -0.16 -0.04 1.68 1.52 2kvzA1 LYS 72 HE2 0.04 -0.10 -0.03 -0.04 2.99 2.86 2kvzA1 LYS 72 HE3 0.06 0.34 0.12 -0.04 2.99 3.46 2kvzA1 ALA 73 H 0.07 -0.05 -0.59 -0.55 8.40 7.29 2kvzA1 ALA 73 HA 0.04 0.16 0.79 -0.75 4.34 4.57 2kvzA1 ALA 73 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 2kvzA1 PRO 74 HA 0.02 0.11 0.32 -0.51 4.44 4.38 2kvzA1 PRO 74 HB2 0.01 -0.09 -0.01 -0.04 2.28 2.15 2kvzA1 PRO 74 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2kvzA1 PRO 74 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 2kvzA1 PRO 74 HG3 0.02 0.11 0.10 -0.04 2.03 2.21 2kvzA1 PRO 74 HD2 0.02 0.03 0.22 -0.04 3.68 3.90 2kvzA1 PRO 74 HD3 0.02 0.34 0.34 -0.04 3.65 4.31 2kvzA1 GLU 75 H 0.02 0.17 0.11 -0.55 8.60 8.35 2kvzA1 GLU 75 HA -0.02 0.15 0.50 -0.75 4.29 4.16 2kvzA1 GLU 75 HB2 0.08 -0.01 0.13 -0.04 2.09 2.25 2kvzA1 GLU 75 HB3 0.04 -0.02 0.20 -0.04 1.99 2.16 2kvzA1 GLU 75 HG2 0.02 0.03 0.22 -0.04 2.34 2.57 2kvzA1 GLU 75 HG3 0.01 0.07 0.07 -0.04 2.34 2.45 2kvzA1 GLN 76 H -0.01 0.36 -0.76 -0.55 8.47 7.51 2kvzA1 GLN 76 HA -0.00 0.24 0.91 -0.75 4.36 4.75 2kvzA1 GLN 76 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 2kvzA1 GLN 76 HB3 0.00 0.03 -0.02 -0.04 2.02 1.99 2kvzA1 GLN 76 HG2 0.01 0.07 -0.07 -0.04 2.40 2.36 2kvzA1 GLN 76 HG3 0.01 -0.10 -0.20 -0.04 2.39 2.06 2kvzA1 GLN 76 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2kvzA1 GLN 76 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 2kvzA1 ALA 77 H -0.01 0.14 0.11 -0.55 8.40 8.09 2kvzA1 ALA 77 HA -0.02 0.19 0.73 -0.75 4.34 4.49 2kvzA1 ALA 77 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2kvzA1 LEU 78 H -0.05 0.04 -0.14 -0.55 8.37 7.68 2kvzA1 LEU 78 HA -0.12 0.14 0.82 -0.75 4.35 4.44 2kvzA1 LEU 78 HB2 -0.08 0.02 -0.03 -0.04 1.64 1.51 2kvzA1 LEU 78 HB3 -0.11 -0.00 0.04 -0.04 1.64 1.53 2kvzA1 LEU 78 HG -0.58 -0.03 -0.38 -0.04 1.64 0.62 2kvzA1 LEU 78 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.70 2kvzA1 LEU 78 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 2kvzA1 GLU 79 H -0.21 0.20 0.08 -0.55 8.60 8.12 2kvzA1 GLU 79 HA -0.23 0.21 0.88 -0.75 4.29 4.39 2kvzA1 GLU 79 HB2 -0.25 -0.02 0.06 -0.04 2.09 1.84 2kvzA1 GLU 79 HB3 -0.57 -0.01 -0.13 -0.04 1.99 1.24 2kvzA1 GLU 79 HG2 -0.08 0.07 -0.16 -0.04 2.34 2.13 2kvzA1 GLU 79 HG3 -0.08 0.03 -0.37 -0.04 2.34 1.88 2kvzA1 HIS 80 H -0.18 0.24 0.06 -0.55 8.41 7.99 2kvzA1 HIS 80 HA -0.24 0.15 0.90 -0.75 4.63 4.68 2kvzA1 HIS 80 HB2 -0.11 0.01 0.16 -0.04 3.26 3.28 2kvzA1 HIS 80 HB3 -0.35 0.02 -0.03 -0.04 3.20 2.79 2kvzA1 HIS 80 HD2 -0.09 -0.00 -0.05 -0.04 6.97 6.78 2kvzA1 HIS 80 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.64 2kvzA1 HIS 81 H -0.15 0.21 0.02 -0.55 8.41 7.95 2kvzA1 HIS 81 HA 0.01 0.12 0.66 -0.75 4.63 4.66 2kvzA1 HIS 81 HB2 -0.00 -0.01 0.13 -0.04 3.26 3.34 2kvzA1 HIS 81 HB3 0.00 0.03 -0.04 -0.04 3.20 3.15 2kvzA1 HIS 81 HD2 0.01 0.03 -0.09 -0.04 6.97 6.87 2kvzA1 HIS 81 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.66 2kvzA1 HIS 82 H 0.18 0.22 0.18 -0.55 8.41 8.45 2kvzA1 HIS 82 HA 0.10 0.10 0.68 -0.75 4.63 4.76 2kvzA1 HIS 82 HB2 0.07 -0.00 0.16 -0.04 3.26 3.45 2kvzA1 HIS 82 HB3 0.05 0.02 -0.01 -0.04 3.20 3.22 2kvzA1 HIS 82 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 2kvzA1 HIS 82 HE1 0.02 -0.00 0.01 -0.04 7.75 7.73 2kvzA1 HIS 83 H 0.03 0.28 0.25 -0.55 8.41 8.43 2kvzA1 HIS 83 HA 0.08 0.19 0.61 -0.75 4.63 4.76 2kvzA1 HIS 83 HB2 -0.09 -0.04 0.07 -0.04 3.26 3.16 2kvzA1 HIS 83 HB3 0.00 0.12 -0.13 -0.04 3.20 3.14 2kvzA1 HIS 83 HD2 0.01 0.24 -0.11 -0.04 6.97 7.07 2kvzA1 HIS 83 HE1 -0.16 0.01 -0.03 -0.04 7.75 7.53 2kvzA1 HIS 84 H 0.09 0.19 0.09 -0.55 8.41 8.22 2kvzA1 HIS 84 HA 0.02 0.12 0.29 -0.75 4.63 4.31 2kvzA1 HIS 84 HB2 0.04 0.04 0.17 -0.04 3.26 3.48 2kvzA1 HIS 84 HB3 0.05 -0.02 0.10 -0.04 3.20 3.29 2kvzA1 HIS 84 HD2 0.07 -0.02 0.05 -0.04 6.97 7.03 2kvzA1 HIS 84 HE1 0.06 0.01 -0.02 -0.04 7.75 7.75 2kvzA1 HIS 85 H -0.36 0.33 -0.94 -0.55 8.41 6.89 2kvzA1 HIS 85 HA -0.28 0.06 0.12 -0.75 4.63 3.77 2kvzA1 HIS 85 HB2 -0.07 -0.01 -0.10 -0.04 3.26 3.04 2kvzA1 HIS 85 HB3 0.01 0.27 0.34 -0.04 3.20 3.77 2kvzA1 HIS 85 HD2 0.02 0.00 0.04 -0.04 6.97 6.98 2kvzA1 HIS 85 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72