============================================================================= 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 17.830 16.285 -6.327 -99.200 -91.000 TYR 13 0.840 -4.832 1.719 -1.792 -99.200 -91.000 TYR 26 0.840 4.173 6.110 -6.096 -99.200 -91.000 PHE 31 1.000 16.591 6.843 7.974 -99.200 -91.000 TYR 35 0.840 5.028 3.642 7.568 -99.200 -91.000 TYR 45 0.840 -13.796 -5.678 -4.804 -99.200 -91.000 TYR 50 0.840 -2.415 -5.577 7.515 -99.200 -91.000 PHE 58 1.000 7.897 7.344 5.920 -99.200 -91.000 TYR 69 0.840 -8.242 -3.100 -0.372 -99.200 -91.000 HIS 80 0.900 -16.433 -10.358 -20.098 -99.200 -91.000 HIS 81 0.900 -10.762 -4.026 -19.722 -99.200 -91.000 HIS 82 0.900 -12.539 -4.739 -26.918 -99.200 -91.000 HIS 83 0.900 -21.451 -6.586 -22.372 -99.200 -91.000 HIS 84 0.900 -17.869 -1.562 -16.805 -99.200 -91.000 HIS 85 0.900 -15.429 2.628 -23.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA19 MET 1 HA -0.14 -0.03 0.20 -0.75 4.52 3.79 2kvzA19 MET 1 HB2 -0.08 -0.09 0.06 -0.04 2.15 2.00 2kvzA19 MET 1 HB3 -0.09 -0.01 -0.03 -0.04 2.03 1.86 2kvzA19 MET 1 HG2 -0.06 0.00 0.03 -0.04 2.63 2.56 2kvzA19 MET 1 HG3 -0.06 0.00 0.05 -0.04 2.56 2.51 2kvzA19 MET 1 HE3 -0.04 -0.00 0.01 -0.04 2.10 2.02 2kvzA19 ASP 2 H -0.12 0.11 0.10 -0.55 8.40 7.94 2kvzA19 ASP 2 HA -0.20 0.12 0.76 -0.75 4.63 4.55 2kvzA19 ASP 2 HB2 -0.07 0.04 0.13 -0.04 2.71 2.77 2kvzA19 ASP 2 HB3 -0.04 -0.23 0.08 -0.04 2.70 2.48 2kvzA19 PHE 3 H 0.03 0.16 0.18 -0.55 8.34 8.15 2kvzA19 PHE 3 HA -0.02 0.19 0.69 -0.75 4.62 4.73 2kvzA19 PHE 3 HB2 -0.03 0.03 0.04 -0.04 3.15 3.15 2kvzA19 PHE 3 HB3 -0.03 -0.01 0.06 -0.04 3.06 3.05 2kvzA19 PHE 3 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.25 2kvzA19 PHE 3 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2kvzA19 PHE 3 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2kvzA19 GLY 4 H 0.04 -0.06 -0.12 -0.55 8.43 7.75 2kvzA19 GLY 4 HA2 -0.01 0.01 0.23 -0.51 4.01 3.73 2kvzA19 GLY 4 HA3 0.01 0.21 0.80 -0.51 4.01 4.53 2kvzA19 LYS 5 H -0.02 0.19 0.13 -0.55 8.42 8.17 2kvzA19 LYS 5 HA 0.01 0.25 0.84 -0.75 4.32 4.66 2kvzA19 LYS 5 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 2kvzA19 LYS 5 HB3 0.01 0.06 -0.07 -0.04 1.79 1.75 2kvzA19 LYS 5 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.47 2kvzA19 LYS 5 HG3 -0.02 -0.10 -0.27 -0.04 1.46 1.03 2kvzA19 LYS 5 HD2 -0.00 0.06 -0.01 -0.04 1.69 1.70 2kvzA19 LYS 5 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 2kvzA19 LYS 5 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 2kvzA19 LYS 5 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 2kvzA19 PRO 6 HA -0.01 0.12 0.39 -0.51 4.44 4.42 2kvzA19 PRO 6 HB2 -0.03 -0.01 0.22 -0.04 2.28 2.42 2kvzA19 PRO 6 HB3 -0.05 0.04 0.05 -0.04 2.02 2.03 2kvzA19 PRO 6 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 2kvzA19 PRO 6 HG3 -0.03 0.06 -0.02 -0.04 2.03 2.00 2kvzA19 PRO 6 HD2 -0.00 0.11 0.10 -0.04 3.68 3.84 2kvzA19 PRO 6 HD3 0.00 0.20 0.14 -0.04 3.65 3.95 2kvzA19 ASN 7 H 0.03 0.51 0.09 -0.55 8.53 8.61 2kvzA19 ASN 7 HA 0.09 0.08 0.42 -0.75 4.76 4.60 2kvzA19 ASN 7 HB2 0.16 -0.06 0.11 -0.04 2.88 3.04 2kvzA19 ASN 7 HB3 0.22 0.20 -0.02 -0.04 2.79 3.15 2kvzA19 ASN 7 HD21 0.12 -0.01 0.07 -0.04 7.03 7.16 2kvzA19 ASN 7 HD22 0.03 -0.10 0.01 -0.04 7.74 7.64 2kvzA19 GLN 8 H 0.05 0.52 -0.13 -0.55 8.47 8.37 2kvzA19 GLN 8 HA 0.15 0.17 0.78 -0.75 4.36 4.70 2kvzA19 GLN 8 HB2 0.10 -0.00 -0.29 -0.04 2.15 1.91 2kvzA19 GLN 8 HB3 0.02 -0.03 -0.20 -0.04 2.02 1.77 2kvzA19 GLN 8 HG2 0.01 0.16 0.02 -0.04 2.40 2.56 2kvzA19 GLN 8 HG3 0.07 -0.02 -0.26 -0.04 2.39 2.14 2kvzA19 GLN 8 HE21 -0.02 -0.00 -0.10 -0.04 6.97 6.80 2kvzA19 GLN 8 HE22 -0.41 -0.01 -0.07 -0.04 7.69 7.16 2kvzA19 VAL 9 H 0.13 0.88 0.22 -0.55 8.24 8.93 2kvzA19 VAL 9 HA -0.04 0.09 0.93 -0.75 4.13 4.36 2kvzA19 VAL 9 HB -0.23 -0.00 0.20 -0.04 2.12 2.05 2kvzA19 VAL 9 HG13 -0.20 -0.03 -0.21 -0.04 0.97 0.49 2kvzA19 VAL 9 HG23 -0.77 0.02 -0.05 -0.04 0.95 0.11 2kvzA19 THR 10 H 0.02 0.91 0.19 -0.55 8.28 8.85 2kvzA19 THR 10 HA 0.08 0.12 0.64 -0.75 4.39 4.48 2kvzA19 THR 10 HB 0.04 -0.07 0.25 -0.04 4.32 4.50 2kvzA19 THR 10 HG23 0.09 -0.01 -0.21 -0.04 1.22 1.04 2kvzA19 VAL 11 H -0.08 0.80 0.34 -0.55 8.24 8.75 2kvzA19 VAL 11 HA -0.15 0.11 0.81 -0.75 4.13 4.15 2kvzA19 VAL 11 HB -0.12 -0.00 0.32 -0.04 2.12 2.27 2kvzA19 VAL 11 HG13 -0.52 -0.00 -0.11 -0.04 0.97 0.30 2kvzA19 VAL 11 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.85 2kvzA19 ASN 12 H -0.15 0.70 0.27 -0.55 8.53 8.81 2kvzA19 ASN 12 HA -0.05 0.13 0.84 -0.75 4.76 4.93 2kvzA19 ASN 12 HB2 -0.04 0.01 0.03 -0.04 2.88 2.84 2kvzA19 ASN 12 HB3 -0.00 -0.03 -0.14 -0.04 2.79 2.57 2kvzA19 ASN 12 HD21 0.02 0.02 -0.13 -0.04 7.03 6.89 2kvzA19 ASN 12 HD22 -0.00 -0.02 -0.16 -0.04 7.74 7.52 2kvzA19 TYR 13 H 0.17 0.29 0.07 -0.55 8.29 8.27 2kvzA19 TYR 13 HA 0.22 0.27 0.91 -0.75 4.56 5.21 2kvzA19 TYR 13 HB2 0.02 -0.06 0.22 -0.04 3.06 3.20 2kvzA19 TYR 13 HB3 0.12 0.02 0.06 -0.04 2.98 3.14 2kvzA19 TYR 13 HD2 0.17 0.08 -0.02 -0.04 7.15 7.35 2kvzA19 TYR 13 HE2 0.04 -0.06 0.06 -0.04 6.85 6.84 2kvzA19 LEU 14 H 0.17 0.85 0.31 -0.55 8.37 9.16 2kvzA19 LEU 14 HA 0.11 0.30 0.74 -0.75 4.35 4.74 2kvzA19 LEU 14 HB2 0.05 0.06 -0.21 -0.04 1.64 1.50 2kvzA19 LEU 14 HB3 0.06 -0.31 -0.04 -0.04 1.64 1.31 2kvzA19 LEU 14 HG 0.03 0.11 -0.42 -0.04 1.64 1.31 2kvzA19 LEU 14 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.76 2kvzA19 LEU 14 HD23 0.05 0.00 -0.49 -0.04 0.89 0.41 2kvzA19 ASP 15 H 0.08 0.03 0.24 -0.55 8.40 8.21 2kvzA19 ASP 15 HA 0.18 0.38 0.93 -0.75 4.63 5.37 2kvzA19 ASP 15 HB2 0.12 0.09 0.12 -0.04 2.71 3.00 2kvzA19 ASP 15 HB3 0.08 0.12 0.15 -0.04 2.70 3.02 2kvzA19 GLU 16 H 0.06 -0.21 0.17 -0.55 8.60 8.07 2kvzA19 GLU 16 HA 0.03 0.10 0.31 -0.75 4.29 3.98 2kvzA19 GLU 16 HB2 0.04 0.35 0.28 -0.04 2.09 2.72 2kvzA19 GLU 16 HB3 0.04 -0.06 -0.11 -0.04 1.99 1.82 2kvzA19 GLU 16 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.16 2kvzA19 GLU 16 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2kvzA19 ASN 17 H 0.04 0.11 0.14 -0.55 8.53 8.27 2kvzA19 ASN 17 HA 0.02 0.27 0.66 -0.75 4.76 4.95 2kvzA19 ASN 17 HB2 0.03 -0.05 0.10 -0.04 2.88 2.93 2kvzA19 ASN 17 HB3 0.03 0.08 0.18 -0.04 2.79 3.03 2kvzA19 ASN 17 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 2kvzA19 ASN 17 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 2kvzA19 ASN 18 H 0.03 -0.08 -0.61 -0.55 8.53 7.33 2kvzA19 ASN 18 HA 0.03 0.00 0.16 -0.75 4.76 4.21 2kvzA19 ASN 18 HB2 0.02 0.28 -0.08 -0.04 2.88 3.05 2kvzA19 ASN 18 HB3 0.02 -0.00 0.18 -0.04 2.79 2.95 2kvzA19 ASN 18 HD21 0.02 -0.02 -0.35 -0.04 7.03 6.63 2kvzA19 ASN 18 HD22 0.01 0.04 -0.07 -0.04 7.74 7.67 2kvzA19 THR 19 H 0.04 -0.23 -0.12 -0.55 8.28 7.43 2kvzA19 THR 19 HA 0.03 0.24 0.84 -0.75 4.39 4.76 2kvzA19 THR 19 HB 0.04 -0.12 0.11 -0.04 4.32 4.31 2kvzA19 THR 19 HG23 0.03 0.05 -0.15 -0.04 1.22 1.12 2kvzA19 SER 20 H 0.03 0.21 0.05 -0.55 8.46 8.20 2kvzA19 SER 20 HA 0.06 0.21 0.53 -0.75 4.49 4.54 2kvzA19 SER 20 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 2kvzA19 SER 20 HB3 0.04 0.22 0.04 -0.04 3.93 4.18 2kvzA19 ILE 21 H 0.06 0.48 0.40 -0.55 8.25 8.64 2kvzA19 ILE 21 HA -0.04 0.07 0.55 -0.75 4.18 4.01 2kvzA19 ILE 21 HB -0.18 -0.02 0.02 -0.04 1.89 1.67 2kvzA19 ILE 21 HG12 0.08 0.16 -0.19 -0.04 1.49 1.50 2kvzA19 ILE 21 HG13 -0.09 -0.02 -0.21 -0.04 1.21 0.85 2kvzA19 ILE 21 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.82 2kvzA19 ILE 21 HD13 -0.17 -0.01 -0.13 -0.04 0.88 0.53 2kvzA19 ALA 22 H 0.04 0.23 -0.01 -0.55 8.40 8.11 2kvzA19 ALA 22 HA -0.11 0.20 0.69 -0.75 4.34 4.37 2kvzA19 ALA 22 HB3 -0.34 -0.01 -0.00 -0.04 1.41 1.01 2kvzA19 PRO 23 HA -0.01 0.02 0.37 -0.51 4.44 4.31 2kvzA19 PRO 23 HB2 -0.04 0.09 -0.10 -0.04 2.28 2.19 2kvzA19 PRO 23 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 2kvzA19 PRO 23 HG2 -0.07 0.02 0.02 -0.04 2.03 1.96 2kvzA19 PRO 23 HG3 -0.05 0.05 0.05 -0.04 2.03 2.03 2kvzA19 PRO 23 HD2 -0.14 0.08 0.20 -0.04 3.68 3.78 2kvzA19 PRO 23 HD3 -0.07 0.16 0.11 -0.04 3.65 3.82 2kvzA19 SER 24 H -0.06 0.08 0.15 -0.55 8.46 8.08 2kvzA19 SER 24 HA -0.08 0.17 0.53 -0.75 4.49 4.35 2kvzA19 SER 24 HB2 -0.45 0.01 -0.09 -0.04 3.95 3.38 2kvzA19 SER 24 HB3 -0.08 -0.01 0.07 -0.04 3.93 3.87 2kvzA19 LEU 25 H -0.06 0.53 0.36 -0.55 8.37 8.65 2kvzA19 LEU 25 HA -0.14 0.09 0.73 -0.75 4.35 4.27 2kvzA19 LEU 25 HB2 0.16 0.06 0.09 -0.04 1.64 1.92 2kvzA19 LEU 25 HB3 0.06 -0.02 0.27 -0.04 1.64 1.90 2kvzA19 LEU 25 HG 0.03 -0.05 -0.27 -0.04 1.64 1.32 2kvzA19 LEU 25 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2kvzA19 LEU 25 HD23 0.12 -0.00 0.01 -0.04 0.89 0.98 2kvzA19 TYR 26 H -0.11 0.22 0.13 -0.55 8.29 7.98 2kvzA19 TYR 26 HA 0.01 0.16 0.70 -0.75 4.56 4.68 2kvzA19 TYR 26 HB2 0.01 -0.00 0.18 -0.04 3.06 3.21 2kvzA19 TYR 26 HB3 0.01 -0.01 -0.05 -0.04 2.98 2.89 2kvzA19 TYR 26 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.04 2kvzA19 TYR 26 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 2kvzA19 LEU 27 H 0.07 0.75 0.30 -0.55 8.37 8.95 2kvzA19 LEU 27 HA 0.10 0.10 0.67 -0.75 4.35 4.47 2kvzA19 LEU 27 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 2kvzA19 LEU 27 HB3 -0.04 0.01 0.27 -0.04 1.64 1.84 2kvzA19 LEU 27 HG 0.09 -0.05 -0.16 -0.04 1.64 1.48 2kvzA19 LEU 27 HD13 0.14 0.01 0.01 -0.04 0.93 1.05 2kvzA19 LEU 27 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 2kvzA19 SER 28 H 0.09 0.33 0.24 -0.55 8.46 8.58 2kvzA19 SER 28 HA 0.05 0.15 0.98 -0.75 4.49 4.92 2kvzA19 SER 28 HB2 0.03 -0.06 -0.18 -0.04 3.95 3.70 2kvzA19 SER 28 HB3 -0.01 0.03 0.02 -0.04 3.93 3.92 2kvzA19 GLY 29 H -0.89 0.24 0.04 -0.55 8.43 7.27 2kvzA19 GLY 29 HA2 -0.21 0.14 0.59 -0.51 4.01 4.02 2kvzA19 GLY 29 HA3 -0.50 -0.02 0.34 -0.51 4.01 3.32 2kvzA19 LEU 30 H -0.26 0.11 0.14 -0.55 8.37 7.82 2kvzA19 LEU 30 HA -0.09 0.19 0.82 -0.75 4.35 4.52 2kvzA19 LEU 30 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 2kvzA19 LEU 30 HB3 0.03 0.06 0.10 -0.04 1.64 1.79 2kvzA19 LEU 30 HG -0.04 -0.06 -0.03 -0.04 1.64 1.48 2kvzA19 LEU 30 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 2kvzA19 LEU 30 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 2kvzA19 PHE 31 H 0.14 0.12 0.18 -0.55 8.34 8.23 2kvzA19 PHE 31 HA 0.06 0.14 0.58 -0.75 4.62 4.65 2kvzA19 PHE 31 HB2 0.00 0.03 0.14 -0.04 3.15 3.27 2kvzA19 PHE 31 HB3 0.01 -0.02 0.13 -0.04 3.06 3.15 2kvzA19 PHE 31 HD2 0.04 0.02 -0.09 -0.04 7.28 7.21 2kvzA19 PHE 31 HE2 0.04 -0.04 -0.19 -0.04 7.38 7.14 2kvzA19 PHE 31 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.24 2kvzA19 ASN 32 H -0.54 0.53 0.29 -0.55 8.53 8.27 2kvzA19 ASN 32 HA -0.29 0.03 0.27 -0.75 4.76 4.02 2kvzA19 ASN 32 HB2 -0.45 -0.05 -0.14 -0.04 2.88 2.20 2kvzA19 ASN 32 HB3 -0.06 0.19 0.10 -0.04 2.79 2.98 2kvzA19 ASN 32 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2kvzA19 ASN 32 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 2kvzA19 GLU 33 H 0.18 0.23 -0.32 -0.55 8.60 8.14 2kvzA19 GLU 33 HA 0.10 0.13 0.71 -0.75 4.29 4.48 2kvzA19 GLU 33 HB2 0.11 -0.02 -0.10 -0.04 2.09 2.04 2kvzA19 GLU 33 HB3 0.35 0.12 0.09 -0.04 1.99 2.51 2kvzA19 GLU 33 HG2 0.29 0.23 -0.23 -0.04 2.34 2.58 2kvzA19 GLU 33 HG3 0.12 -0.01 0.06 -0.04 2.34 2.47 2kvzA19 ALA 34 H 0.07 0.12 0.16 -0.55 8.40 8.21 2kvzA19 ALA 34 HA -0.07 0.32 0.80 -0.75 4.34 4.63 2kvzA19 ALA 34 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 2kvzA19 TYR 35 H -0.50 0.53 0.19 -0.55 8.29 7.95 2kvzA19 TYR 35 HA 0.02 0.18 0.89 -0.75 4.56 4.90 2kvzA19 TYR 35 HB2 -0.09 0.04 -0.05 -0.04 3.06 2.92 2kvzA19 TYR 35 HB3 -0.27 0.03 -0.22 -0.04 2.98 2.49 2kvzA19 TYR 35 HD2 -0.49 0.08 -0.31 -0.04 7.15 6.39 2kvzA19 TYR 35 HE2 -0.27 0.02 -0.41 -0.04 6.85 6.16 2kvzA19 ASN 36 H 0.12 0.21 0.14 -0.55 8.53 8.45 2kvzA19 ASN 36 HA -0.08 0.13 0.96 -0.75 4.76 5.02 2kvzA19 ASN 36 HB2 -0.01 0.04 -0.04 -0.04 2.88 2.82 2kvzA19 ASN 36 HB3 0.03 0.01 0.03 -0.04 2.79 2.82 2kvzA19 ASN 36 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.91 2kvzA19 ASN 36 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.63 2kvzA19 VAL 37 H -0.03 0.14 0.10 -0.55 8.24 7.89 2kvzA19 VAL 37 HA 0.06 0.25 0.72 -0.75 4.13 4.41 2kvzA19 VAL 37 HB -0.08 -0.03 0.10 -0.04 2.12 2.06 2kvzA19 VAL 37 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.66 2kvzA19 VAL 37 HG23 0.07 -0.01 -0.11 -0.04 0.95 0.86 2kvzA19 PRO 38 HA 0.05 0.05 0.50 -0.51 4.44 4.52 2kvzA19 PRO 38 HB2 0.11 0.01 0.07 -0.04 2.28 2.42 2kvzA19 PRO 38 HB3 0.06 0.04 0.04 -0.04 2.02 2.11 2kvzA19 PRO 38 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 2kvzA19 PRO 38 HG3 0.06 0.06 0.03 -0.04 2.03 2.13 2kvzA19 PRO 38 HD2 0.06 0.06 0.18 -0.04 3.68 3.94 2kvzA19 PRO 38 HD3 0.06 0.38 0.36 -0.04 3.65 4.42 2kvzA19 MET 39 H 0.05 0.18 0.20 -0.55 8.47 8.36 2kvzA19 MET 39 HA 0.23 0.10 0.70 -0.75 4.52 4.80 2kvzA19 MET 39 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 2kvzA19 MET 39 HB3 0.07 -0.01 0.07 -0.04 2.03 2.12 2kvzA19 MET 39 HG2 0.23 0.10 -0.23 -0.04 2.63 2.69 2kvzA19 MET 39 HG3 0.20 -0.03 -0.01 -0.04 2.56 2.69 2kvzA19 MET 39 HE3 -0.06 -0.00 -0.03 -0.04 2.10 1.97 2kvzA19 LYS 40 H 0.40 0.16 0.13 -0.55 8.42 8.55 2kvzA19 LYS 40 HA 0.01 0.19 0.84 -0.75 4.32 4.61 2kvzA19 LYS 40 HB2 -0.24 -0.01 0.00 -0.04 1.87 1.58 2kvzA19 LYS 40 HB3 -0.21 0.00 -0.09 -0.04 1.79 1.45 2kvzA19 LYS 40 HG2 -0.09 0.02 -0.12 -0.04 1.46 1.23 2kvzA19 LYS 40 HG3 0.02 0.05 -0.26 -0.04 1.46 1.22 2kvzA19 LYS 40 HD2 -1.09 -0.00 -0.05 -0.04 1.69 0.50 2kvzA19 LYS 40 HD3 -0.38 -0.01 -0.06 -0.04 1.68 1.19 2kvzA19 LYS 40 HE2 -0.07 0.03 -0.07 -0.04 2.99 2.84 2kvzA19 LYS 40 HE3 -0.26 0.02 -0.04 -0.04 2.99 2.66 2kvzA19 LYS 41 H -0.04 0.21 0.06 -0.55 8.42 8.09 2kvzA19 LYS 41 HA -0.03 0.19 0.92 -0.75 4.32 4.65 2kvzA19 LYS 41 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 2kvzA19 LYS 41 HB3 -0.01 -0.01 0.19 -0.04 1.79 1.92 2kvzA19 LYS 41 HG2 0.03 -0.15 -0.11 -0.04 1.46 1.19 2kvzA19 LYS 41 HG3 0.07 0.12 0.04 -0.04 1.46 1.65 2kvzA19 LYS 41 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 2kvzA19 LYS 41 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2kvzA19 LYS 41 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 2kvzA19 LYS 41 HE3 0.06 0.10 0.02 -0.04 2.99 3.12 2kvzA19 ILE 42 H -0.31 0.25 -0.06 -0.55 8.25 7.59 2kvzA19 ILE 42 HA -0.21 0.11 0.42 -0.75 4.18 3.75 2kvzA19 ILE 42 HB -0.54 0.01 0.07 -0.04 1.89 1.38 2kvzA19 ILE 42 HG12 -0.63 -0.01 -0.22 -0.04 1.49 0.59 2kvzA19 ILE 42 HG13 -0.50 0.03 -0.14 -0.04 1.21 0.57 2kvzA19 ILE 42 HG23 -0.35 0.02 -0.16 -0.04 0.93 0.40 2kvzA19 ILE 42 HD13 -0.34 0.02 -0.19 -0.04 0.88 0.32 2kvzA19 LYS 43 H -0.08 0.30 0.23 -0.55 8.42 8.32 2kvzA19 LYS 43 HA -0.01 0.03 0.30 -0.75 4.32 3.89 2kvzA19 LYS 43 HB2 -0.11 -0.06 -0.24 -0.04 1.87 1.43 2kvzA19 LYS 43 HB3 -0.01 0.13 -0.10 -0.04 1.79 1.76 2kvzA19 LYS 43 HG2 0.03 0.03 0.09 -0.04 1.46 1.57 2kvzA19 LYS 43 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 2kvzA19 LYS 43 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2kvzA19 LYS 43 HD3 0.03 0.03 -0.00 -0.04 1.68 1.69 2kvzA19 LYS 43 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2kvzA19 LYS 43 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2kvzA19 GLY 44 H 0.05 0.01 -0.37 -0.55 8.43 7.57 2kvzA19 GLY 44 HA2 0.06 -0.02 0.25 -0.51 4.01 3.79 2kvzA19 GLY 44 HA3 0.07 0.12 0.58 -0.51 4.01 4.28 2kvzA19 TYR 45 H 0.20 -0.05 -0.16 -0.55 8.29 7.73 2kvzA19 TYR 45 HA 0.03 0.17 0.96 -0.75 4.56 4.97 2kvzA19 TYR 45 HB2 -0.05 -0.04 0.01 -0.04 3.06 2.95 2kvzA19 TYR 45 HB3 0.11 -0.00 -0.10 -0.04 2.98 2.95 2kvzA19 TYR 45 HD2 0.04 -0.01 -0.60 -0.04 7.15 6.54 2kvzA19 TYR 45 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.74 2kvzA19 THR 46 H 0.11 0.65 0.28 -0.55 8.28 8.77 2kvzA19 THR 46 HA 0.13 0.14 0.94 -0.75 4.39 4.84 2kvzA19 THR 46 HB 0.03 0.03 0.05 -0.04 4.32 4.39 2kvzA19 THR 46 HG23 0.04 0.04 -0.06 -0.04 1.22 1.20 2kvzA19 LEU 47 H 0.13 0.14 0.13 -0.55 8.37 8.23 2kvzA19 LEU 47 HA 0.01 0.06 0.58 -0.75 4.35 4.25 2kvzA19 LEU 47 HB2 0.10 0.01 0.07 -0.04 1.64 1.78 2kvzA19 LEU 47 HB3 0.06 0.01 0.10 -0.04 1.64 1.78 2kvzA19 LEU 47 HG -0.02 -0.01 -0.34 -0.04 1.64 1.22 2kvzA19 LEU 47 HD13 -0.35 0.04 -0.13 -0.04 0.93 0.45 2kvzA19 LEU 47 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.94 2kvzA19 LEU 48 H -0.05 0.59 0.51 -0.55 8.37 8.88 2kvzA19 LEU 48 HA -0.01 0.12 0.71 -0.75 4.35 4.42 2kvzA19 LEU 48 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 2kvzA19 LEU 48 HB3 -0.02 0.06 0.04 -0.04 1.64 1.68 2kvzA19 LEU 48 HG -0.03 0.00 -0.20 -0.04 1.64 1.37 2kvzA19 LEU 48 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 2kvzA19 LEU 48 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2kvzA19 LYS 49 H -0.09 0.35 0.19 -0.55 8.42 8.32 2kvzA19 LYS 49 HA -0.18 0.04 0.49 -0.75 4.32 3.91 2kvzA19 LYS 49 HB2 -0.11 0.25 -0.02 -0.04 1.87 1.95 2kvzA19 LYS 49 HB3 -0.09 -0.08 -0.18 -0.04 1.79 1.41 2kvzA19 LYS 49 HG2 -0.16 -0.07 -0.57 -0.04 1.46 0.62 2kvzA19 LYS 49 HG3 -0.26 0.03 -0.02 -0.04 1.46 1.17 2kvzA19 LYS 49 HD2 -0.10 0.03 -0.04 -0.04 1.69 1.53 2kvzA19 LYS 49 HD3 -0.08 -0.04 -0.10 -0.04 1.68 1.43 2kvzA19 LYS 49 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.82 2kvzA19 LYS 49 HE3 -0.09 -0.06 -0.11 -0.04 2.99 2.69 2kvzA19 TYR 50 H -0.50 0.20 0.15 -0.55 8.29 7.59 2kvzA19 TYR 50 HA -0.10 0.29 1.16 -0.75 4.56 5.15 2kvzA19 TYR 50 HB2 -0.07 -0.01 -0.06 -0.04 3.06 2.88 2kvzA19 TYR 50 HB3 -0.10 -0.02 0.06 -0.04 2.98 2.88 2kvzA19 TYR 50 HD2 -0.06 0.11 0.05 -0.04 7.15 7.22 2kvzA19 TYR 50 HE2 -0.03 0.00 0.08 -0.04 6.85 6.86 2kvzA19 ASP 51 H 0.00 0.84 0.21 -0.55 8.40 8.90 2kvzA19 ASP 51 HA -0.06 0.11 0.38 -0.75 4.63 4.30 2kvzA19 ASP 51 HB2 -0.03 0.02 0.12 -0.04 2.71 2.78 2kvzA19 ASP 51 HB3 -0.01 -0.06 0.26 -0.04 2.70 2.85 2kvzA19 SER 52 H 0.09 0.64 -0.59 -0.55 8.46 8.05 2kvzA19 SER 52 HA 0.03 0.12 0.49 -0.75 4.49 4.37 2kvzA19 SER 52 HB2 0.07 -0.09 -0.23 -0.04 3.95 3.65 2kvzA19 SER 52 HB3 0.04 -0.00 0.04 -0.04 3.93 3.97 2kvzA19 GLU 53 H 0.05 0.17 0.11 -0.55 8.60 8.39 2kvzA19 GLU 53 HA 0.14 0.19 1.03 -0.75 4.29 4.89 2kvzA19 GLU 53 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 2kvzA19 GLU 53 HB3 0.02 0.09 0.03 -0.04 1.99 2.09 2kvzA19 GLU 53 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 2kvzA19 GLU 53 HG3 0.03 -0.06 -0.13 -0.04 2.34 2.14 2kvzA19 ILE 54 H 0.01 0.16 0.12 -0.55 8.25 8.00 2kvzA19 ILE 54 HA -0.03 0.14 0.61 -0.75 4.18 4.14 2kvzA19 ILE 54 HB -0.15 -0.09 0.11 -0.04 1.89 1.73 2kvzA19 ILE 54 HG12 -0.21 0.00 0.07 -0.04 1.49 1.31 2kvzA19 ILE 54 HG13 -0.16 0.06 -0.20 -0.04 1.21 0.86 2kvzA19 ILE 54 HG23 -0.19 0.02 -0.16 -0.04 0.93 0.56 2kvzA19 ILE 54 HD13 -0.40 0.00 -0.00 -0.04 0.88 0.44 2kvzA19 LEU 55 H -0.34 0.11 0.13 -0.55 8.37 7.73 2kvzA19 LEU 55 HA -0.42 0.32 0.46 -0.75 4.35 3.96 2kvzA19 LEU 55 HB2 -0.16 -0.11 -0.10 -0.04 1.64 1.23 2kvzA19 LEU 55 HB3 -0.15 0.19 0.07 -0.04 1.64 1.71 2kvzA19 LEU 55 HG -0.15 0.02 0.21 -0.04 1.64 1.68 2kvzA19 LEU 55 HD13 -0.14 0.03 0.05 -0.04 0.93 0.83 2kvzA19 LEU 55 HD23 -0.08 -0.01 0.03 -0.04 0.89 0.78 2kvzA19 GLY 56 H -0.70 -0.06 -0.32 -0.55 8.43 6.80 2kvzA19 GLY 56 HA2 -0.21 0.20 0.70 -0.51 4.01 4.20 2kvzA19 GLY 56 HA3 -0.18 0.01 0.26 -0.51 4.01 3.59 2kvzA19 VAL 57 H -0.05 0.14 0.10 -0.55 8.24 7.88 2kvzA19 VAL 57 HA 0.00 0.38 0.86 -0.75 4.13 4.62 2kvzA19 VAL 57 HB -0.03 -0.05 -0.32 -0.04 2.12 1.69 2kvzA19 VAL 57 HG13 -0.05 -0.00 -0.34 -0.04 0.97 0.54 2kvzA19 VAL 57 HG23 -0.06 -0.02 -0.15 -0.04 0.95 0.68 2kvzA19 PHE 58 H 0.22 0.56 0.17 -0.55 8.34 8.74 2kvzA19 PHE 58 HA -0.01 0.01 0.54 -0.75 4.62 4.41 2kvzA19 PHE 58 HB2 -0.03 -0.13 0.36 -0.04 3.15 3.31 2kvzA19 PHE 58 HB3 0.01 0.13 0.07 -0.04 3.06 3.23 2kvzA19 PHE 58 HD2 -0.01 0.15 0.09 -0.04 7.28 7.47 2kvzA19 PHE 58 HE2 -0.03 0.16 -0.07 -0.04 7.38 7.39 2kvzA19 PHE 58 HZ -0.04 -0.01 -0.37 -0.04 7.32 6.86 2kvzA19 THR 59 H 0.06 0.14 0.25 -0.55 8.28 8.18 2kvzA19 THR 59 HA -0.02 0.10 0.49 -0.75 4.39 4.21 2kvzA19 THR 59 HB 0.07 -0.13 0.17 -0.04 4.32 4.39 2kvzA19 THR 59 HG23 0.02 0.05 0.04 -0.04 1.22 1.30 2kvzA19 GLU 60 H 0.16 0.14 0.12 -0.55 8.60 8.48 2kvzA19 GLU 60 HA 0.37 0.12 0.42 -0.75 4.29 4.44 2kvzA19 GLU 60 HB2 0.13 -0.00 0.07 -0.04 2.09 2.25 2kvzA19 GLU 60 HB3 0.11 0.02 0.17 -0.04 1.99 2.25 2kvzA19 GLU 60 HG2 0.42 0.03 0.02 -0.04 2.34 2.77 2kvzA19 GLU 60 HG3 0.32 -0.05 0.07 -0.04 2.34 2.64 2kvzA19 SER 61 H 0.12 0.09 -0.85 -0.55 8.46 7.27 2kvzA19 SER 61 HA 0.06 0.19 0.65 -0.75 4.49 4.65 2kvzA19 SER 61 HB2 0.05 -0.08 -0.11 -0.04 3.95 3.77 2kvzA19 SER 61 HB3 0.04 0.08 -0.01 -0.04 3.93 4.01 2kvzA19 PRO 62 HA 0.06 0.11 0.55 -0.51 4.44 4.65 2kvzA19 PRO 62 HB2 0.03 -0.04 0.12 -0.04 2.28 2.34 2kvzA19 PRO 62 HB3 0.03 0.06 0.18 -0.04 2.02 2.24 2kvzA19 PRO 62 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 2kvzA19 PRO 62 HG3 0.03 0.31 0.16 -0.04 2.03 2.48 2kvzA19 PRO 62 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 2kvzA19 PRO 62 HD3 0.04 0.13 0.11 -0.04 3.65 3.89 2kvzA19 GLN 63 H 0.02 0.32 0.28 -0.55 8.47 8.55 2kvzA19 GLN 63 HA 0.01 0.12 0.58 -0.75 4.36 4.33 2kvzA19 GLN 63 HB2 -0.07 -0.09 0.07 -0.04 2.15 2.02 2kvzA19 GLN 63 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 2kvzA19 GLN 63 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 2kvzA19 GLN 63 HG3 -0.00 0.11 0.07 -0.04 2.39 2.53 2kvzA19 GLN 63 HE21 0.03 -0.05 0.08 -0.04 6.97 6.99 2kvzA19 GLN 63 HE22 0.07 0.11 0.05 -0.04 7.69 7.89 2kvzA19 THR 64 H 0.01 0.19 0.09 -0.55 8.28 8.03 2kvzA19 THR 64 HA 0.00 0.22 0.95 -0.75 4.39 4.81 2kvzA19 THR 64 HB 0.01 -0.02 0.17 -0.04 4.32 4.45 2kvzA19 THR 64 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2kvzA19 ILE 65 H -0.03 0.57 0.03 -0.55 8.25 8.27 2kvzA19 ILE 65 HA -0.00 0.12 0.66 -0.75 4.18 4.21 2kvzA19 ILE 65 HB -0.07 0.00 0.05 -0.04 1.89 1.84 2kvzA19 ILE 65 HG12 0.02 0.02 -0.22 -0.04 1.49 1.27 2kvzA19 ILE 65 HG13 -0.03 -0.04 -0.23 -0.04 1.21 0.88 2kvzA19 ILE 65 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 2kvzA19 ILE 65 HD13 0.04 0.01 -0.18 -0.04 0.88 0.71 2kvzA19 ASN 66 H -0.01 0.30 0.01 -0.55 8.53 8.29 2kvzA19 ASN 66 HA -0.04 0.17 0.72 -0.75 4.76 4.85 2kvzA19 ASN 66 HB2 -0.01 -0.03 0.22 -0.04 2.88 3.03 2kvzA19 ASN 66 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 2kvzA19 ASN 66 HD21 -0.00 0.09 0.08 -0.04 7.03 7.16 2kvzA19 ASN 66 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2kvzA19 ILE 67 H -0.11 0.72 0.31 -0.55 8.25 8.63 2kvzA19 ILE 67 HA -0.08 0.05 0.94 -0.75 4.18 4.34 2kvzA19 ILE 67 HB -0.19 0.03 0.16 -0.04 1.89 1.85 2kvzA19 ILE 67 HG12 -0.07 -0.05 -0.15 -0.04 1.49 1.17 2kvzA19 ILE 67 HG13 -0.17 0.10 -0.16 -0.04 1.21 0.95 2kvzA19 ILE 67 HG23 -0.35 -0.01 -0.13 -0.04 0.93 0.40 2kvzA19 ILE 67 HD13 -0.21 -0.01 -0.12 -0.04 0.88 0.51 2kvzA19 ILE 68 H -0.14 0.67 0.34 -0.55 8.25 8.58 2kvzA19 ILE 68 HA -0.01 0.08 0.57 -0.75 4.18 4.07 2kvzA19 ILE 68 HB -0.06 0.06 0.20 -0.04 1.89 2.05 2kvzA19 ILE 68 HG12 0.00 -0.13 -0.25 -0.04 1.49 1.07 2kvzA19 ILE 68 HG13 -0.03 0.08 -0.18 -0.04 1.21 1.03 2kvzA19 ILE 68 HG23 0.02 -0.05 -0.40 -0.04 0.93 0.46 2kvzA19 ILE 68 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.79 2kvzA19 TYR 69 H 0.20 0.83 0.36 -0.55 8.29 9.14 2kvzA19 TYR 69 HA 0.11 -0.01 1.06 -0.75 4.56 4.96 2kvzA19 TYR 69 HB2 0.12 0.05 0.15 -0.04 3.06 3.33 2kvzA19 TYR 69 HB3 0.23 -0.01 -0.10 -0.04 2.98 3.06 2kvzA19 TYR 69 HD2 0.11 0.08 -0.12 -0.04 7.15 7.18 2kvzA19 TYR 69 HE2 0.23 -0.00 0.01 -0.04 6.85 7.05 2kvzA19 GLN 70 H 0.16 0.65 0.38 -0.55 8.47 9.11 2kvzA19 GLN 70 HA 0.10 0.14 0.75 -0.75 4.36 4.59 2kvzA19 GLN 70 HB2 0.03 -0.03 0.05 -0.04 2.15 2.15 2kvzA19 GLN 70 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 2kvzA19 GLN 70 HG2 -0.03 0.12 -0.31 -0.04 2.40 2.14 2kvzA19 GLN 70 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 2kvzA19 GLN 70 HE21 -0.03 0.11 -0.10 -0.04 6.97 6.91 2kvzA19 GLN 70 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 2kvzA19 LYS 71 H -0.02 0.13 0.16 -0.55 8.42 8.14 2kvzA19 LYS 71 HA -1.02 0.08 0.66 -0.75 4.32 3.29 2kvzA19 LYS 71 HB2 -0.20 -0.03 0.10 -0.04 1.87 1.71 2kvzA19 LYS 71 HB3 -0.13 -0.08 0.13 -0.04 1.79 1.67 2kvzA19 LYS 71 HG2 -0.26 0.25 -0.41 -0.04 1.46 1.00 2kvzA19 LYS 71 HG3 -0.58 0.03 0.00 -0.04 1.46 0.87 2kvzA19 LYS 71 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.55 2kvzA19 LYS 71 HD3 -0.07 -0.13 -0.03 -0.04 1.68 1.40 2kvzA19 LYS 71 HE2 -0.05 -0.13 -0.03 -0.04 2.99 2.74 2kvzA19 LYS 71 HE3 -0.09 0.42 -0.02 -0.04 2.99 3.26 2kvzA19 LYS 72 H -0.33 0.16 0.28 -0.55 8.42 7.97 2kvzA19 LYS 72 HA -0.09 0.02 0.61 -0.75 4.32 4.10 2kvzA19 LYS 72 HB2 -0.06 -0.05 0.05 -0.04 1.87 1.77 2kvzA19 LYS 72 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.72 2kvzA19 LYS 72 HG2 -0.15 0.15 0.22 -0.04 1.46 1.64 2kvzA19 LYS 72 HG3 -0.09 0.02 -0.07 -0.04 1.46 1.27 2kvzA19 LYS 72 HD2 -0.03 -0.06 -0.06 -0.04 1.69 1.50 2kvzA19 LYS 72 HD3 -0.01 -0.06 -0.17 -0.04 1.68 1.39 2kvzA19 LYS 72 HE2 -0.00 -0.10 -0.06 -0.04 2.99 2.79 2kvzA19 LYS 72 HE3 -0.01 0.31 0.03 -0.04 2.99 3.28 2kvzA19 ALA 73 H -0.06 0.03 0.11 -0.55 8.40 7.93 2kvzA19 ALA 73 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 2kvzA19 ALA 73 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 2kvzA19 PRO 74 HA -0.05 0.08 0.31 -0.51 4.44 4.26 2kvzA19 PRO 74 HB2 -0.03 0.04 -0.08 -0.04 2.28 2.18 2kvzA19 PRO 74 HB3 -0.03 0.03 0.08 -0.04 2.02 2.05 2kvzA19 PRO 74 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 2kvzA19 PRO 74 HG3 -0.02 0.02 0.06 -0.04 2.03 2.04 2kvzA19 PRO 74 HD2 -0.03 0.06 0.21 -0.04 3.68 3.87 2kvzA19 PRO 74 HD3 -0.04 0.09 0.17 -0.04 3.65 3.83 2kvzA19 GLU 75 H -0.04 0.18 0.16 -0.55 8.60 8.36 2kvzA19 GLU 75 HA -0.03 0.16 0.89 -0.75 4.29 4.55 2kvzA19 GLU 75 HB2 -0.04 0.12 -0.10 -0.04 2.09 2.02 2kvzA19 GLU 75 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 2kvzA19 GLU 75 HG2 -0.05 -0.04 -0.03 -0.04 2.34 2.18 2kvzA19 GLU 75 HG3 -0.04 -0.03 0.09 -0.04 2.34 2.32 2kvzA19 GLN 76 H -0.02 0.12 0.13 -0.55 8.47 8.14 2kvzA19 GLN 76 HA -0.01 0.12 0.48 -0.75 4.36 4.19 2kvzA19 GLN 76 HB2 -0.01 -0.06 0.16 -0.04 2.15 2.20 2kvzA19 GLN 76 HB3 -0.00 0.01 0.01 -0.04 2.02 2.01 2kvzA19 GLN 76 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 2kvzA19 GLN 76 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 2kvzA19 GLN 76 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2kvzA19 GLN 76 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 2kvzA19 ALA 77 H -0.02 0.03 0.07 -0.55 8.40 7.93 2kvzA19 ALA 77 HA 0.03 0.08 0.62 -0.75 4.34 4.32 2kvzA19 ALA 77 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 2kvzA19 LEU 78 H -0.07 0.08 0.14 -0.55 8.37 7.97 2kvzA19 LEU 78 HA -0.14 0.15 0.49 -0.75 4.35 4.09 2kvzA19 LEU 78 HB2 -0.05 0.06 0.08 -0.04 1.64 1.69 2kvzA19 LEU 78 HB3 -0.10 -0.00 -0.00 -0.04 1.64 1.49 2kvzA19 LEU 78 HG -0.12 -0.02 0.11 -0.04 1.64 1.57 2kvzA19 LEU 78 HD13 -0.04 0.02 0.06 -0.04 0.93 0.93 2kvzA19 LEU 78 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 2kvzA19 GLU 79 H -0.18 0.11 0.10 -0.55 8.60 8.09 2kvzA19 GLU 79 HA -0.25 0.07 0.46 -0.75 4.29 3.81 2kvzA19 GLU 79 HB2 -0.13 -0.02 0.17 -0.04 2.09 2.07 2kvzA19 GLU 79 HB3 -0.26 -0.01 0.00 -0.04 1.99 1.68 2kvzA19 GLU 79 HG2 -0.09 0.03 0.02 -0.04 2.34 2.26 2kvzA19 GLU 79 HG3 -0.02 0.02 0.00 -0.04 2.34 2.31 2kvzA19 HIS 80 H -0.20 0.21 0.19 -0.55 8.41 8.06 2kvzA19 HIS 80 HA -0.08 0.16 0.88 -0.75 4.63 4.83 2kvzA19 HIS 80 HB2 0.05 -0.05 0.15 -0.04 3.26 3.38 2kvzA19 HIS 80 HB3 0.07 -0.03 -0.03 -0.04 3.20 3.17 2kvzA19 HIS 80 HD2 -0.17 -0.04 0.01 -0.04 6.97 6.73 2kvzA19 HIS 80 HE1 -0.03 -0.08 -0.02 -0.04 7.75 7.59 2kvzA19 HIS 81 H -0.09 0.25 0.11 -0.55 8.41 8.14 2kvzA19 HIS 81 HA -0.02 0.27 0.31 -0.75 4.63 4.43 2kvzA19 HIS 81 HB2 -0.16 -0.02 0.06 -0.04 3.26 3.10 2kvzA19 HIS 81 HB3 -0.21 0.04 0.04 -0.04 3.20 3.03 2kvzA19 HIS 81 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 2kvzA19 HIS 81 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2kvzA19 HIS 82 H 0.20 0.04 -0.28 -0.55 8.41 7.83 2kvzA19 HIS 82 HA 0.14 0.21 0.55 -0.75 4.63 4.77 2kvzA19 HIS 82 HB2 0.10 -0.04 0.03 -0.04 3.26 3.31 2kvzA19 HIS 82 HB3 0.08 0.04 0.15 -0.04 3.20 3.43 2kvzA19 HIS 82 HD2 0.08 0.04 -0.02 -0.04 6.97 7.03 2kvzA19 HIS 82 HE1 0.05 0.01 -0.03 -0.04 7.75 7.74 2kvzA19 HIS 83 H 0.24 0.24 -0.88 -0.55 8.41 7.46 2kvzA19 HIS 83 HA 0.12 0.17 0.63 -0.75 4.63 4.79 2kvzA19 HIS 83 HB2 0.10 -0.01 -0.12 -0.04 3.26 3.19 2kvzA19 HIS 83 HB3 0.19 -0.02 0.08 -0.04 3.20 3.41 2kvzA19 HIS 83 HD2 0.12 0.01 -0.29 -0.04 6.97 6.76 2kvzA19 HIS 83 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 2kvzA19 HIS 84 H 0.32 0.65 0.17 -0.55 8.41 9.01 2kvzA19 HIS 84 HA 0.13 0.15 0.89 -0.75 4.63 5.04 2kvzA19 HIS 84 HB2 0.13 -0.01 0.08 -0.04 3.26 3.42 2kvzA19 HIS 84 HB3 0.05 -0.01 0.18 -0.04 3.20 3.38 2kvzA19 HIS 84 HD2 0.06 0.03 0.00 -0.04 6.97 7.02 2kvzA19 HIS 84 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2kvzA19 HIS 85 H 0.08 0.28 -0.10 -0.55 8.41 8.12 2kvzA19 HIS 85 HA -0.09 0.25 0.47 -0.75 4.63 4.51 2kvzA19 HIS 85 HB2 -0.02 0.04 -0.05 -0.04 3.26 3.19 2kvzA19 HIS 85 HB3 -0.05 -0.01 0.05 -0.04 3.20 3.14 2kvzA19 HIS 85 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 2kvzA19 HIS 85 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66