============================================================================= 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 18.609 18.316 7.242 -99.200 -91.000 TYR 13 0.840 -4.677 1.395 -1.687 -99.200 -91.000 TYR 26 0.840 2.151 8.853 -5.344 -99.200 -91.000 PHE 31 1.000 18.182 8.041 8.146 -99.200 -91.000 TYR 35 0.840 5.423 2.377 7.593 -99.200 -91.000 TYR 45 0.840 -12.552 -3.931 -5.683 -99.200 -91.000 TYR 50 0.840 -2.480 -4.284 5.804 -99.200 -91.000 PHE 58 1.000 7.963 6.918 6.014 -99.200 -91.000 TYR 69 0.840 -8.031 -3.039 -0.145 -99.200 -91.000 HIS 80 0.900 -28.193 -24.540 -7.457 -99.200 -91.000 HIS 81 0.900 -21.388 -25.333 -6.016 -99.200 -91.000 HIS 82 0.900 -20.199 -17.343 -6.601 -99.200 -91.000 HIS 83 0.900 -18.723 -22.337 -13.747 -99.200 -91.000 HIS 84 0.900 -12.243 -16.835 -8.664 -99.200 -91.000 HIS 85 0.900 -12.307 -21.009 -3.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA20 MET 1 HA -0.02 -0.01 0.09 -0.75 4.52 3.82 2kvzA20 MET 1 HB2 -0.10 0.01 0.04 -0.04 2.15 2.05 2kvzA20 MET 1 HB3 -0.24 -0.03 0.15 -0.04 2.03 1.87 2kvzA20 MET 1 HG2 0.01 0.00 0.03 -0.04 2.63 2.63 2kvzA20 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 2kvzA20 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 2kvzA20 ASP 2 H 0.09 0.26 0.00 -0.55 8.40 8.21 2kvzA20 ASP 2 HA -0.18 0.11 0.71 -0.75 4.63 4.51 2kvzA20 ASP 2 HB2 -0.11 0.01 0.24 -0.04 2.71 2.82 2kvzA20 ASP 2 HB3 -0.35 -0.01 0.13 -0.04 2.70 2.43 2kvzA20 PHE 3 H -0.43 0.15 0.03 -0.55 8.34 7.54 2kvzA20 PHE 3 HA 0.06 0.10 0.53 -0.75 4.62 4.55 2kvzA20 PHE 3 HB2 0.03 0.01 0.12 -0.04 3.15 3.27 2kvzA20 PHE 3 HB3 0.05 0.14 -0.13 -0.04 3.06 3.08 2kvzA20 PHE 3 HD2 0.01 -0.01 -0.31 -0.04 7.28 6.94 2kvzA20 PHE 3 HE2 0.00 0.02 -0.08 -0.04 7.38 7.28 2kvzA20 PHE 3 HZ 0.00 0.00 -0.06 -0.04 7.32 7.23 2kvzA20 GLY 4 H -0.29 0.00 0.19 -0.55 8.43 7.78 2kvzA20 GLY 4 HA2 -0.02 0.25 0.84 -0.51 4.01 4.57 2kvzA20 GLY 4 HA3 -0.20 0.04 0.32 -0.51 4.01 3.66 2kvzA20 LYS 5 H -0.06 -0.00 -0.14 -0.55 8.42 7.66 2kvzA20 LYS 5 HA -0.04 0.29 0.95 -0.75 4.32 4.76 2kvzA20 LYS 5 HB2 -0.07 0.01 -0.04 -0.04 1.87 1.73 2kvzA20 LYS 5 HB3 -0.05 -0.07 0.12 -0.04 1.79 1.75 2kvzA20 LYS 5 HG2 -0.02 -0.01 -0.30 -0.04 1.46 1.09 2kvzA20 LYS 5 HG3 -0.03 0.07 -0.07 -0.04 1.46 1.38 2kvzA20 LYS 5 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.57 2kvzA20 LYS 5 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 2kvzA20 LYS 5 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.89 2kvzA20 LYS 5 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2kvzA20 PRO 6 HA -0.07 0.20 0.59 -0.51 4.44 4.65 2kvzA20 PRO 6 HB2 -0.05 -0.05 0.08 -0.04 2.28 2.22 2kvzA20 PRO 6 HB3 -0.07 0.06 0.02 -0.04 2.02 1.99 2kvzA20 PRO 6 HG2 -0.03 0.00 0.04 -0.04 2.03 2.00 2kvzA20 PRO 6 HG3 -0.03 0.04 -0.06 -0.04 2.03 1.94 2kvzA20 PRO 6 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 2kvzA20 PRO 6 HD3 -0.03 0.34 -0.04 -0.04 3.65 3.88 2kvzA20 ASN 7 H -0.07 0.18 0.13 -0.55 8.53 8.22 2kvzA20 ASN 7 HA 0.02 0.06 0.54 -0.75 4.76 4.62 2kvzA20 ASN 7 HB2 0.08 -0.04 -0.20 -0.04 2.88 2.68 2kvzA20 ASN 7 HB3 0.13 0.04 -0.31 -0.04 2.79 2.61 2kvzA20 ASN 7 HD21 0.20 0.20 -0.22 -0.04 7.03 7.17 2kvzA20 ASN 7 HD22 0.13 -0.08 0.03 -0.04 7.74 7.77 2kvzA20 GLN 8 H 0.06 0.15 0.11 -0.55 8.47 8.25 2kvzA20 GLN 8 HA 0.13 0.36 0.90 -0.75 4.36 4.99 2kvzA20 GLN 8 HB2 0.10 -0.03 0.01 -0.04 2.15 2.20 2kvzA20 GLN 8 HB3 0.15 -0.04 -0.23 -0.04 2.02 1.86 2kvzA20 GLN 8 HG2 0.06 -0.06 -0.33 -0.04 2.40 2.03 2kvzA20 GLN 8 HG3 0.02 0.15 -0.23 -0.04 2.39 2.29 2kvzA20 GLN 8 HE21 0.01 -0.01 -0.12 -0.04 6.97 6.81 2kvzA20 GLN 8 HE22 -0.09 -0.01 -0.07 -0.04 7.69 7.48 2kvzA20 VAL 9 H 0.27 0.71 0.26 -0.55 8.24 8.93 2kvzA20 VAL 9 HA -0.02 0.15 0.90 -0.75 4.13 4.41 2kvzA20 VAL 9 HB -0.17 -0.01 0.07 -0.04 2.12 1.96 2kvzA20 VAL 9 HG13 -0.26 -0.03 -0.39 -0.04 0.97 0.25 2kvzA20 VAL 9 HG23 -0.61 0.00 -0.10 -0.04 0.95 0.20 2kvzA20 THR 10 H -0.03 0.92 0.29 -0.55 8.28 8.92 2kvzA20 THR 10 HA -0.03 0.18 0.69 -0.75 4.39 4.47 2kvzA20 THR 10 HB -0.03 -0.05 0.16 -0.04 4.32 4.37 2kvzA20 THR 10 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 2kvzA20 VAL 11 H -0.07 0.77 0.31 -0.55 8.24 8.70 2kvzA20 VAL 11 HA -0.13 0.06 0.80 -0.75 4.13 4.10 2kvzA20 VAL 11 HB -0.04 -0.10 0.25 -0.04 2.12 2.19 2kvzA20 VAL 11 HG13 -0.43 0.01 -0.16 -0.04 0.97 0.35 2kvzA20 VAL 11 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.87 2kvzA20 ASN 12 H -0.16 0.66 0.28 -0.55 8.53 8.77 2kvzA20 ASN 12 HA -0.03 0.10 0.75 -0.75 4.76 4.82 2kvzA20 ASN 12 HB2 -0.08 0.05 0.00 -0.04 2.88 2.81 2kvzA20 ASN 12 HB3 -0.04 -0.05 -0.11 -0.04 2.79 2.55 2kvzA20 ASN 12 HD21 -0.02 -0.03 -0.10 -0.04 7.03 6.84 2kvzA20 ASN 12 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.62 2kvzA20 TYR 13 H 0.18 0.29 0.12 -0.55 8.29 8.33 2kvzA20 TYR 13 HA 0.13 0.19 0.88 -0.75 4.56 5.01 2kvzA20 TYR 13 HB2 -0.07 -0.00 0.23 -0.04 3.06 3.17 2kvzA20 TYR 13 HB3 -0.09 -0.01 0.09 -0.04 2.98 2.93 2kvzA20 TYR 13 HD2 -0.04 0.04 -0.03 -0.04 7.15 7.08 2kvzA20 TYR 13 HE2 0.02 -0.06 0.00 -0.04 6.85 6.77 2kvzA20 LEU 14 H 0.10 0.83 0.35 -0.55 8.37 9.10 2kvzA20 LEU 14 HA 0.06 0.23 0.55 -0.75 4.35 4.44 2kvzA20 LEU 14 HB2 -0.01 0.02 -0.15 -0.04 1.64 1.45 2kvzA20 LEU 14 HB3 0.02 -0.20 0.10 -0.04 1.64 1.52 2kvzA20 LEU 14 HG -0.03 0.10 -0.29 -0.04 1.64 1.38 2kvzA20 LEU 14 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.74 2kvzA20 LEU 14 HD23 0.01 0.01 -0.37 -0.04 0.89 0.49 2kvzA20 ASP 15 H 0.05 -0.10 0.30 -0.55 8.40 8.11 2kvzA20 ASP 15 HA 0.16 0.44 1.01 -0.75 4.63 5.48 2kvzA20 ASP 15 HB2 0.10 0.21 -0.00 -0.04 2.71 2.97 2kvzA20 ASP 15 HB3 0.07 -0.13 0.04 -0.04 2.70 2.64 2kvzA20 GLU 16 H 0.11 0.22 0.29 -0.55 8.60 8.67 2kvzA20 GLU 16 HA 0.06 0.12 0.48 -0.75 4.29 4.20 2kvzA20 GLU 16 HB2 0.07 0.01 0.19 -0.04 2.09 2.33 2kvzA20 GLU 16 HB3 0.10 -0.04 0.17 -0.04 1.99 2.17 2kvzA20 GLU 16 HG2 0.11 0.04 -0.11 -0.04 2.34 2.34 2kvzA20 GLU 16 HG3 0.08 0.02 0.05 -0.04 2.34 2.45 2kvzA20 ASN 17 H 0.08 0.05 -0.10 -0.55 8.53 8.01 2kvzA20 ASN 17 HA 0.05 0.18 0.53 -0.75 4.76 4.77 2kvzA20 ASN 17 HB2 0.09 -0.04 0.05 -0.04 2.88 2.94 2kvzA20 ASN 17 HB3 0.06 0.00 -0.10 -0.04 2.79 2.71 2kvzA20 ASN 17 HD21 0.07 -0.03 0.00 -0.04 7.03 7.03 2kvzA20 ASN 17 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2kvzA20 ASN 18 H 0.05 0.04 -1.22 -0.55 8.53 6.86 2kvzA20 ASN 18 HA 0.03 -0.03 0.36 -0.75 4.76 4.37 2kvzA20 ASN 18 HB2 0.01 0.06 -0.14 -0.04 2.88 2.78 2kvzA20 ASN 18 HB3 0.01 0.17 0.11 -0.04 2.79 3.03 2kvzA20 ASN 18 HD21 0.01 0.05 0.05 -0.04 7.03 7.09 2kvzA20 ASN 18 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 2kvzA20 THR 19 H 0.04 -0.09 0.17 -0.55 8.28 7.85 2kvzA20 THR 19 HA 0.02 0.14 0.42 -0.75 4.39 4.21 2kvzA20 THR 19 HB 0.04 -0.08 -0.15 -0.04 4.32 4.08 2kvzA20 THR 19 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2kvzA20 SER 20 H 0.02 0.16 0.05 -0.55 8.46 8.14 2kvzA20 SER 20 HA 0.03 0.24 0.57 -0.75 4.49 4.57 2kvzA20 SER 20 HB2 0.01 0.11 -0.00 -0.04 3.95 4.02 2kvzA20 SER 20 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 2kvzA20 ILE 21 H 0.02 0.50 0.42 -0.55 8.25 8.64 2kvzA20 ILE 21 HA -0.02 0.11 0.63 -0.75 4.18 4.15 2kvzA20 ILE 21 HB -0.15 -0.03 -0.00 -0.04 1.89 1.66 2kvzA20 ILE 21 HG12 0.00 0.16 -0.06 -0.04 1.49 1.56 2kvzA20 ILE 21 HG13 -0.20 -0.02 -0.12 -0.04 1.21 0.83 2kvzA20 ILE 21 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 2kvzA20 ILE 21 HD13 -0.32 -0.04 -0.10 -0.04 0.88 0.37 2kvzA20 ALA 22 H -0.02 0.25 0.13 -0.55 8.40 8.21 2kvzA20 ALA 22 HA -0.13 0.23 0.90 -0.75 4.34 4.58 2kvzA20 ALA 22 HB3 -0.33 -0.01 0.01 -0.04 1.41 1.04 2kvzA20 PRO 23 HA -0.03 -0.01 0.39 -0.51 4.44 4.29 2kvzA20 PRO 23 HB2 -0.06 0.05 -0.02 -0.04 2.28 2.20 2kvzA20 PRO 23 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 2kvzA20 PRO 23 HG2 -0.05 0.03 0.07 -0.04 2.03 2.03 2kvzA20 PRO 23 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 2kvzA20 PRO 23 HD2 -0.15 0.08 0.18 -0.04 3.68 3.75 2kvzA20 PRO 23 HD3 -0.09 0.19 0.19 -0.04 3.65 3.90 2kvzA20 SER 24 H -0.05 0.05 0.17 -0.55 8.46 8.08 2kvzA20 SER 24 HA 0.02 0.22 0.52 -0.75 4.49 4.50 2kvzA20 SER 24 HB2 -0.20 -0.03 0.05 -0.04 3.95 3.73 2kvzA20 SER 24 HB3 -0.11 0.01 -0.07 -0.04 3.93 3.71 2kvzA20 LEU 25 H 0.05 0.49 0.37 -0.55 8.37 8.73 2kvzA20 LEU 25 HA -0.18 0.12 0.75 -0.75 4.35 4.29 2kvzA20 LEU 25 HB2 0.25 0.06 0.09 -0.04 1.64 2.00 2kvzA20 LEU 25 HB3 0.15 -0.05 0.14 -0.04 1.64 1.84 2kvzA20 LEU 25 HG 0.10 0.04 -0.22 -0.04 1.64 1.51 2kvzA20 LEU 25 HD13 0.08 -0.03 0.06 -0.04 0.93 1.00 2kvzA20 LEU 25 HD23 0.16 -0.00 -0.02 -0.04 0.89 0.99 2kvzA20 TYR 26 H 0.04 0.16 0.15 -0.55 8.29 8.09 2kvzA20 TYR 26 HA 0.05 0.15 0.63 -0.75 4.56 4.63 2kvzA20 TYR 26 HB2 0.03 -0.02 0.17 -0.04 3.06 3.20 2kvzA20 TYR 26 HB3 0.03 0.02 -0.05 -0.04 2.98 2.94 2kvzA20 TYR 26 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.11 2kvzA20 TYR 26 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2kvzA20 LEU 27 H 0.12 0.66 0.22 -0.55 8.37 8.82 2kvzA20 LEU 27 HA 0.15 0.14 0.90 -0.75 4.35 4.78 2kvzA20 LEU 27 HB2 0.09 -0.01 0.03 -0.04 1.64 1.71 2kvzA20 LEU 27 HB3 0.09 -0.02 0.27 -0.04 1.64 1.94 2kvzA20 LEU 27 HG 0.37 -0.01 -0.18 -0.04 1.64 1.78 2kvzA20 LEU 27 HD13 0.19 -0.01 0.07 -0.04 0.93 1.14 2kvzA20 LEU 27 HD23 -0.00 -0.05 -0.19 -0.04 0.89 0.61 2kvzA20 SER 28 H 0.11 0.22 0.05 -0.55 8.46 8.30 2kvzA20 SER 28 HA -0.01 0.07 0.38 -0.75 4.49 4.18 2kvzA20 SER 28 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2kvzA20 SER 28 HB3 -0.04 0.05 -0.05 -0.04 3.93 3.85 2kvzA20 GLY 29 H -0.41 0.48 0.14 -0.55 8.43 8.09 2kvzA20 GLY 29 HA2 -0.49 0.10 0.55 -0.51 4.01 3.66 2kvzA20 GLY 29 HA3 -2.52 0.03 0.35 -0.51 4.01 1.35 2kvzA20 LEU 30 H -0.43 0.16 0.12 -0.55 8.37 7.67 2kvzA20 LEU 30 HA -0.09 0.16 0.94 -0.75 4.35 4.61 2kvzA20 LEU 30 HB2 -0.05 -0.01 -0.13 -0.04 1.64 1.41 2kvzA20 LEU 30 HB3 0.00 0.07 -0.05 -0.04 1.64 1.62 2kvzA20 LEU 30 HG 0.14 -0.08 0.13 -0.04 1.64 1.79 2kvzA20 LEU 30 HD13 0.05 0.02 -0.18 -0.04 0.93 0.78 2kvzA20 LEU 30 HD23 0.11 0.01 0.03 -0.04 0.89 1.00 2kvzA20 PHE 31 H 0.19 0.12 0.09 -0.55 8.34 8.19 2kvzA20 PHE 31 HA 0.07 0.27 0.50 -0.75 4.62 4.70 2kvzA20 PHE 31 HB2 0.04 0.01 0.10 -0.04 3.15 3.25 2kvzA20 PHE 31 HB3 0.06 0.07 0.15 -0.04 3.06 3.30 2kvzA20 PHE 31 HD2 0.06 0.17 -0.11 -0.04 7.28 7.36 2kvzA20 PHE 31 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.28 2kvzA20 PHE 31 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 2kvzA20 ASN 32 H -0.21 0.10 0.26 -0.55 8.53 8.14 2kvzA20 ASN 32 HA -0.23 -0.12 0.41 -0.75 4.76 4.07 2kvzA20 ASN 32 HB2 -1.14 -0.04 -0.04 -0.04 2.88 1.61 2kvzA20 ASN 32 HB3 -0.48 0.23 0.06 -0.04 2.79 2.56 2kvzA20 ASN 32 HD21 -0.16 0.04 0.05 -0.04 7.03 6.93 2kvzA20 ASN 32 HD22 -0.09 -0.02 0.02 -0.04 7.74 7.61 2kvzA20 GLU 33 H 0.15 -0.05 0.20 -0.55 8.60 8.36 2kvzA20 GLU 33 HA 0.08 0.12 0.73 -0.75 4.29 4.47 2kvzA20 GLU 33 HB2 0.08 0.14 -0.22 -0.04 2.09 2.04 2kvzA20 GLU 33 HB3 0.27 0.00 0.04 -0.04 1.99 2.26 2kvzA20 GLU 33 HG2 0.32 0.41 -0.04 -0.04 2.34 2.99 2kvzA20 GLU 33 HG3 0.11 -0.06 0.13 -0.04 2.34 2.48 2kvzA20 ALA 34 H 0.10 0.11 0.17 -0.55 8.40 8.22 2kvzA20 ALA 34 HA 0.02 0.34 0.83 -0.75 4.34 4.78 2kvzA20 ALA 34 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.45 2kvzA20 TYR 35 H -0.36 0.28 0.19 -0.55 8.29 7.84 2kvzA20 TYR 35 HA 0.11 0.15 0.82 -0.75 4.56 4.89 2kvzA20 TYR 35 HB2 -0.05 0.04 -0.10 -0.04 3.06 2.91 2kvzA20 TYR 35 HB3 -0.55 0.05 -0.35 -0.04 2.98 2.09 2kvzA20 TYR 35 HD2 -0.33 -0.02 -0.41 -0.04 7.15 6.35 2kvzA20 TYR 35 HE2 -0.15 -0.07 -0.43 -0.04 6.85 6.15 2kvzA20 ASN 36 H 0.19 0.22 0.12 -0.55 8.53 8.51 2kvzA20 ASN 36 HA -0.03 0.19 0.88 -0.75 4.76 5.04 2kvzA20 ASN 36 HB2 0.07 -0.00 0.07 -0.04 2.88 2.98 2kvzA20 ASN 36 HB3 0.03 0.02 -0.05 -0.04 2.79 2.76 2kvzA20 ASN 36 HD21 0.04 0.00 -0.03 -0.04 7.03 7.00 2kvzA20 ASN 36 HD22 0.01 -0.00 -0.06 -0.04 7.74 7.65 2kvzA20 VAL 37 H 0.05 0.16 0.05 -0.55 8.24 7.96 2kvzA20 VAL 37 HA 0.14 0.22 0.71 -0.75 4.13 4.45 2kvzA20 VAL 37 HB 0.12 -0.05 0.04 -0.04 2.12 2.18 2kvzA20 VAL 37 HG13 0.11 -0.00 -0.29 -0.04 0.97 0.75 2kvzA20 VAL 37 HG23 0.25 0.01 -0.18 -0.04 0.95 0.99 2kvzA20 PRO 38 HA 0.10 0.03 0.46 -0.51 4.44 4.52 2kvzA20 PRO 38 HB2 0.15 -0.00 0.07 -0.04 2.28 2.46 2kvzA20 PRO 38 HB3 0.10 0.03 0.05 -0.04 2.02 2.16 2kvzA20 PRO 38 HG2 0.12 0.02 0.04 -0.04 2.03 2.17 2kvzA20 PRO 38 HG3 0.10 0.06 0.03 -0.04 2.03 2.19 2kvzA20 PRO 38 HD2 0.11 0.05 0.12 -0.04 3.68 3.92 2kvzA20 PRO 38 HD3 0.12 0.37 0.33 -0.04 3.65 4.43 2kvzA20 MET 39 H 0.12 0.16 0.21 -0.55 8.47 8.41 2kvzA20 MET 39 HA 0.28 0.09 0.59 -0.75 4.52 4.73 2kvzA20 MET 39 HB2 0.13 -0.01 0.03 -0.04 2.15 2.26 2kvzA20 MET 39 HB3 0.23 -0.02 0.01 -0.04 2.03 2.21 2kvzA20 MET 39 HG2 0.28 -0.02 -0.07 -0.04 2.63 2.79 2kvzA20 MET 39 HG3 0.10 0.15 0.03 -0.04 2.56 2.80 2kvzA20 MET 39 HE3 -0.35 0.00 -0.01 -0.04 2.10 1.71 2kvzA20 LYS 40 H 0.43 0.18 0.11 -0.55 8.42 8.58 2kvzA20 LYS 40 HA 0.09 0.19 0.81 -0.75 4.32 4.65 2kvzA20 LYS 40 HB2 -0.05 -0.04 -0.06 -0.04 1.87 1.68 2kvzA20 LYS 40 HB3 -0.11 0.01 -0.17 -0.04 1.79 1.47 2kvzA20 LYS 40 HG2 0.02 0.05 -0.16 -0.04 1.46 1.33 2kvzA20 LYS 40 HG3 0.20 0.08 -0.46 -0.04 1.46 1.24 2kvzA20 LYS 40 HD2 -0.66 -0.02 -0.10 -0.04 1.69 0.87 2kvzA20 LYS 40 HD3 -0.23 -0.02 -0.10 -0.04 1.68 1.29 2kvzA20 LYS 40 HE2 -0.03 -0.00 -0.08 -0.04 2.99 2.84 2kvzA20 LYS 40 HE3 0.04 0.05 -0.09 -0.04 2.99 2.95 2kvzA20 LYS 41 H 0.03 0.21 0.03 -0.55 8.42 8.13 2kvzA20 LYS 41 HA 0.09 0.14 0.90 -0.75 4.32 4.69 2kvzA20 LYS 41 HB2 0.07 -0.00 0.08 -0.04 1.87 1.97 2kvzA20 LYS 41 HB3 0.03 -0.01 0.19 -0.04 1.79 1.95 2kvzA20 LYS 41 HG2 0.04 -0.01 -0.14 -0.04 1.46 1.31 2kvzA20 LYS 41 HG3 0.08 0.11 0.06 -0.04 1.46 1.67 2kvzA20 LYS 41 HD2 0.04 0.01 0.02 -0.04 1.69 1.73 2kvzA20 LYS 41 HD3 0.05 -0.01 0.03 -0.04 1.68 1.70 2kvzA20 LYS 41 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2kvzA20 LYS 41 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 2kvzA20 ILE 42 H -0.16 0.19 -0.16 -0.55 8.25 7.57 2kvzA20 ILE 42 HA -0.16 0.11 0.41 -0.75 4.18 3.78 2kvzA20 ILE 42 HB -0.40 -0.05 -0.11 -0.04 1.89 1.30 2kvzA20 ILE 42 HG12 -0.50 0.04 -0.12 -0.04 1.49 0.86 2kvzA20 ILE 42 HG13 -0.71 0.02 -0.13 -0.04 1.21 0.34 2kvzA20 ILE 42 HG23 -0.44 0.04 -0.09 -0.04 0.93 0.40 2kvzA20 ILE 42 HD13 -0.76 0.01 -0.09 -0.04 0.88 -0.00 2kvzA20 LYS 43 H -0.04 0.14 0.09 -0.55 8.42 8.06 2kvzA20 LYS 43 HA 0.04 0.04 0.29 -0.75 4.32 3.95 2kvzA20 LYS 43 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 2kvzA20 LYS 43 HB3 0.05 0.00 0.19 -0.04 1.79 1.99 2kvzA20 LYS 43 HG2 0.04 0.02 -0.11 -0.04 1.46 1.36 2kvzA20 LYS 43 HG3 0.02 0.00 0.00 -0.04 1.46 1.44 2kvzA20 LYS 43 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2kvzA20 LYS 43 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 2kvzA20 LYS 43 HE2 0.01 0.00 -0.02 -0.04 2.99 2.95 2kvzA20 LYS 43 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2kvzA20 GLY 44 H 0.07 0.20 0.29 -0.55 8.43 8.44 2kvzA20 GLY 44 HA2 -0.00 0.02 0.35 -0.51 4.01 3.88 2kvzA20 GLY 44 HA3 -0.03 0.10 0.53 -0.51 4.01 4.10 2kvzA20 TYR 45 H 0.19 0.61 -0.03 -0.55 8.29 8.52 2kvzA20 TYR 45 HA 0.03 0.14 0.96 -0.75 4.56 4.93 2kvzA20 TYR 45 HB2 -0.06 -0.03 -0.17 -0.04 3.06 2.76 2kvzA20 TYR 45 HB3 0.08 -0.07 -0.15 -0.04 2.98 2.79 2kvzA20 TYR 45 HD2 0.02 -0.01 -0.66 -0.04 7.15 6.46 2kvzA20 TYR 45 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.72 2kvzA20 THR 46 H 0.23 0.60 0.22 -0.55 8.28 8.78 2kvzA20 THR 46 HA 0.19 0.08 0.69 -0.75 4.39 4.60 2kvzA20 THR 46 HB 0.06 0.04 -0.02 -0.04 4.32 4.36 2kvzA20 THR 46 HG23 0.06 0.02 -0.13 -0.04 1.22 1.12 2kvzA20 LEU 47 H 0.17 0.16 0.10 -0.55 8.37 8.25 2kvzA20 LEU 47 HA -0.19 0.03 0.49 -0.75 4.35 3.93 2kvzA20 LEU 47 HB2 -0.03 0.01 0.07 -0.04 1.64 1.65 2kvzA20 LEU 47 HB3 0.02 0.02 0.10 -0.04 1.64 1.74 2kvzA20 LEU 47 HG -0.07 -0.04 -0.38 -0.04 1.64 1.11 2kvzA20 LEU 47 HD13 -0.52 0.07 -0.15 -0.04 0.93 0.29 2kvzA20 LEU 47 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.88 2kvzA20 LEU 48 H -0.06 0.36 0.42 -0.55 8.37 8.54 2kvzA20 LEU 48 HA 0.01 0.09 0.50 -0.75 4.35 4.19 2kvzA20 LEU 48 HB2 0.02 -0.06 0.01 -0.04 1.64 1.57 2kvzA20 LEU 48 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 2kvzA20 LEU 48 HG -0.00 0.01 -0.17 -0.04 1.64 1.44 2kvzA20 LEU 48 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2kvzA20 LEU 48 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2kvzA20 LYS 49 H -0.08 0.30 0.10 -0.55 8.42 8.18 2kvzA20 LYS 49 HA 0.00 0.07 0.28 -0.75 4.32 3.92 2kvzA20 LYS 49 HB2 -0.01 0.24 -0.08 -0.04 1.87 1.98 2kvzA20 LYS 49 HB3 -0.02 -0.05 -0.11 -0.04 1.79 1.56 2kvzA20 LYS 49 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 2kvzA20 LYS 49 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 2kvzA20 LYS 49 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2kvzA20 LYS 49 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 2kvzA20 LYS 49 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2kvzA20 LYS 49 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2kvzA20 TYR 50 H 0.09 0.20 0.06 -0.55 8.29 8.10 2kvzA20 TYR 50 HA -0.10 0.10 0.86 -0.75 4.56 4.67 2kvzA20 TYR 50 HB2 -0.06 -0.02 0.11 -0.04 3.06 3.06 2kvzA20 TYR 50 HB3 -0.05 0.05 0.26 -0.04 2.98 3.20 2kvzA20 TYR 50 HD2 -0.07 0.06 -0.11 -0.04 7.15 6.99 2kvzA20 TYR 50 HE2 -0.04 -0.04 -0.22 -0.04 6.85 6.51 2kvzA20 ASP 51 H -0.17 0.28 0.07 -0.55 8.40 8.04 2kvzA20 ASP 51 HA 0.01 0.13 0.69 -0.75 4.63 4.71 2kvzA20 ASP 51 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 2kvzA20 ASP 51 HB3 -0.07 0.01 0.22 -0.04 2.70 2.82 2kvzA20 SER 52 H 0.13 0.60 -0.10 -0.55 8.46 8.55 2kvzA20 SER 52 HA 0.04 0.05 0.35 -0.75 4.49 4.18 2kvzA20 SER 52 HB2 -0.06 0.30 -0.00 -0.04 3.95 4.15 2kvzA20 SER 52 HB3 0.10 -0.05 -0.23 -0.04 3.93 3.71 2kvzA20 GLU 53 H 0.08 0.24 0.13 -0.55 8.60 8.51 2kvzA20 GLU 53 HA 0.03 0.18 1.01 -0.75 4.29 4.75 2kvzA20 GLU 53 HB2 0.02 0.04 0.14 -0.04 2.09 2.24 2kvzA20 GLU 53 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 2kvzA20 GLU 53 HG2 0.01 0.11 -0.11 -0.04 2.34 2.31 2kvzA20 GLU 53 HG3 0.03 -0.06 -0.25 -0.04 2.34 2.01 2kvzA20 ILE 54 H -0.07 0.19 0.08 -0.55 8.25 7.89 2kvzA20 ILE 54 HA 0.10 0.16 0.37 -0.75 4.18 4.06 2kvzA20 ILE 54 HB -0.09 -0.01 0.19 -0.04 1.89 1.93 2kvzA20 ILE 54 HG12 -0.20 -0.04 0.09 -0.04 1.49 1.31 2kvzA20 ILE 54 HG13 -0.17 0.04 0.00 -0.04 1.21 1.04 2kvzA20 ILE 54 HG23 0.01 0.01 -0.10 -0.04 0.93 0.80 2kvzA20 ILE 54 HD13 -0.26 -0.00 0.04 -0.04 0.88 0.62 2kvzA20 LEU 55 H -0.07 0.18 -0.75 -0.55 8.37 7.19 2kvzA20 LEU 55 HA -0.35 0.26 0.94 -0.75 4.35 4.44 2kvzA20 LEU 55 HB2 -0.08 -0.01 -0.04 -0.04 1.64 1.47 2kvzA20 LEU 55 HB3 -0.11 -0.06 0.12 -0.04 1.64 1.55 2kvzA20 LEU 55 HG -0.11 -0.12 -0.21 -0.04 1.64 1.16 2kvzA20 LEU 55 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.81 2kvzA20 LEU 55 HD23 -0.15 0.07 -0.02 -0.04 0.89 0.74 2kvzA20 GLY 56 H -0.15 0.09 0.17 -0.55 8.43 8.00 2kvzA20 GLY 56 HA2 -0.02 -0.01 0.32 -0.51 4.01 3.79 2kvzA20 GLY 56 HA3 0.04 0.25 0.89 -0.51 4.01 4.68 2kvzA20 VAL 57 H 0.05 0.20 0.16 -0.55 8.24 8.09 2kvzA20 VAL 57 HA 0.09 0.44 0.93 -0.75 4.13 4.84 2kvzA20 VAL 57 HB 0.05 -0.27 0.12 -0.04 2.12 1.98 2kvzA20 VAL 57 HG13 0.00 -0.00 -0.38 -0.04 0.97 0.55 2kvzA20 VAL 57 HG23 -0.00 -0.00 -0.02 -0.04 0.95 0.89 2kvzA20 PHE 58 H 0.25 0.62 0.29 -0.55 8.34 8.95 2kvzA20 PHE 58 HA -0.03 0.07 0.32 -0.75 4.62 4.23 2kvzA20 PHE 58 HB2 0.04 0.16 0.12 -0.04 3.15 3.44 2kvzA20 PHE 58 HB3 0.03 -0.01 -0.17 -0.04 3.06 2.87 2kvzA20 PHE 58 HD2 0.01 0.02 -0.09 -0.04 7.28 7.17 2kvzA20 PHE 58 HE2 0.03 0.18 -0.14 -0.04 7.38 7.41 2kvzA20 PHE 58 HZ 0.07 0.01 -0.27 -0.04 7.32 7.09 2kvzA20 THR 59 H 0.12 -0.12 -0.20 -0.55 8.28 7.54 2kvzA20 THR 59 HA 0.06 -0.04 0.35 -0.75 4.39 4.00 2kvzA20 THR 59 HB 0.11 0.05 0.28 -0.04 4.32 4.72 2kvzA20 THR 59 HG23 0.13 0.01 0.08 -0.04 1.22 1.40 2kvzA20 GLU 60 H 0.17 0.13 0.19 -0.55 8.60 8.55 2kvzA20 GLU 60 HA 0.17 0.20 0.73 -0.75 4.29 4.64 2kvzA20 GLU 60 HB2 0.12 -0.03 0.07 -0.04 2.09 2.20 2kvzA20 GLU 60 HB3 0.04 0.02 0.19 -0.04 1.99 2.21 2kvzA20 GLU 60 HG2 0.34 -0.06 -0.34 -0.04 2.34 2.25 2kvzA20 GLU 60 HG3 -0.10 -0.01 -0.03 -0.04 2.34 2.17 2kvzA20 SER 61 H 0.11 0.41 0.06 -0.55 8.46 8.50 2kvzA20 SER 61 HA 0.05 0.23 0.95 -0.75 4.49 4.96 2kvzA20 SER 61 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 2kvzA20 SER 61 HB3 0.03 0.06 -0.03 -0.04 3.93 3.95 2kvzA20 PRO 62 HA 0.06 0.15 0.54 -0.51 4.44 4.67 2kvzA20 PRO 62 HB2 0.03 -0.03 0.17 -0.04 2.28 2.41 2kvzA20 PRO 62 HB3 0.04 0.11 0.15 -0.04 2.02 2.28 2kvzA20 PRO 62 HG2 0.03 0.00 0.10 -0.04 2.03 2.12 2kvzA20 PRO 62 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 2kvzA20 PRO 62 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 2kvzA20 PRO 62 HD3 0.04 0.23 0.15 -0.04 3.65 4.03 2kvzA20 GLN 63 H -0.01 0.17 0.24 -0.55 8.47 8.33 2kvzA20 GLN 63 HA -0.02 0.12 0.60 -0.75 4.36 4.31 2kvzA20 GLN 63 HB2 -0.19 -0.06 0.01 -0.04 2.15 1.87 2kvzA20 GLN 63 HB3 -0.08 -0.03 0.03 -0.04 2.02 1.89 2kvzA20 GLN 63 HG2 -0.02 -0.06 -0.05 -0.04 2.40 2.23 2kvzA20 GLN 63 HG3 -0.03 0.35 0.05 -0.04 2.39 2.72 2kvzA20 GLN 63 HE21 0.00 -0.09 -0.00 -0.04 6.97 6.84 2kvzA20 GLN 63 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2kvzA20 THR 64 H -0.04 0.20 0.14 -0.55 8.28 8.03 2kvzA20 THR 64 HA -0.05 0.35 1.02 -0.75 4.39 4.96 2kvzA20 THR 64 HB -0.03 -0.04 0.11 -0.04 4.32 4.32 2kvzA20 THR 64 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.95 2kvzA20 ILE 65 H -0.08 0.67 0.20 -0.55 8.25 8.49 2kvzA20 ILE 65 HA -0.04 0.14 0.85 -0.75 4.18 4.38 2kvzA20 ILE 65 HB -0.06 -0.05 0.06 -0.04 1.89 1.79 2kvzA20 ILE 65 HG12 -0.09 -0.02 -0.29 -0.04 1.49 1.05 2kvzA20 ILE 65 HG13 0.06 0.00 -0.20 -0.04 1.21 1.04 2kvzA20 ILE 65 HG23 0.05 -0.01 -0.31 -0.04 0.93 0.61 2kvzA20 ILE 65 HD13 0.06 0.04 -0.22 -0.04 0.88 0.71 2kvzA20 ASN 66 H -0.09 0.22 0.11 -0.55 8.53 8.23 2kvzA20 ASN 66 HA -0.13 0.18 0.75 -0.75 4.76 4.80 2kvzA20 ASN 66 HB2 -0.10 0.11 0.21 -0.04 2.88 3.06 2kvzA20 ASN 66 HB3 -0.10 -0.03 -0.01 -0.04 2.79 2.61 2kvzA20 ASN 66 HD21 -0.04 0.04 0.05 -0.04 7.03 7.04 2kvzA20 ASN 66 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.65 2kvzA20 ILE 67 H -0.23 0.83 0.32 -0.55 8.25 8.62 2kvzA20 ILE 67 HA -0.63 0.12 0.93 -0.75 4.18 3.85 2kvzA20 ILE 67 HB -0.18 -0.03 0.12 -0.04 1.89 1.76 2kvzA20 ILE 67 HG12 -0.54 -0.00 -0.32 -0.04 1.49 0.59 2kvzA20 ILE 67 HG13 -0.33 0.13 -0.28 -0.04 1.21 0.69 2kvzA20 ILE 67 HG23 -0.55 -0.01 -0.13 -0.04 0.93 0.19 2kvzA20 ILE 67 HD13 -0.15 -0.01 -0.19 -0.04 0.88 0.49 2kvzA20 ILE 68 H -0.35 0.25 0.12 -0.55 8.25 7.73 2kvzA20 ILE 68 HA -0.04 0.04 0.43 -0.75 4.18 3.86 2kvzA20 ILE 68 HB -0.12 0.07 0.18 -0.04 1.89 1.98 2kvzA20 ILE 68 HG12 -0.04 -0.04 -0.13 -0.04 1.49 1.23 2kvzA20 ILE 68 HG13 -0.13 -0.02 -0.18 -0.04 1.21 0.84 2kvzA20 ILE 68 HG23 -0.00 0.03 -0.34 -0.04 0.93 0.58 2kvzA20 ILE 68 HD13 -0.04 0.03 -0.01 -0.04 0.88 0.82 2kvzA20 TYR 69 H 0.20 0.68 0.16 -0.55 8.29 8.78 2kvzA20 TYR 69 HA 0.07 0.02 0.89 -0.75 4.56 4.79 2kvzA20 TYR 69 HB2 0.08 0.14 0.06 -0.04 3.06 3.30 2kvzA20 TYR 69 HB3 0.21 -0.06 -0.13 -0.04 2.98 2.96 2kvzA20 TYR 69 HD2 0.09 0.05 -0.14 -0.04 7.15 7.11 2kvzA20 TYR 69 HE2 0.14 0.08 0.02 -0.04 6.85 7.05 2kvzA20 GLN 70 H 0.21 0.87 0.32 -0.55 8.47 9.32 2kvzA20 GLN 70 HA 0.12 0.01 1.02 -0.75 4.36 4.76 2kvzA20 GLN 70 HB2 0.05 -0.05 0.03 -0.04 2.15 2.14 2kvzA20 GLN 70 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 2kvzA20 GLN 70 HG2 -0.03 0.18 -0.10 -0.04 2.40 2.41 2kvzA20 GLN 70 HG3 0.02 -0.08 0.09 -0.04 2.39 2.38 2kvzA20 GLN 70 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 2kvzA20 GLN 70 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 2kvzA20 LYS 71 H -0.03 0.08 0.15 -0.55 8.42 8.07 2kvzA20 LYS 71 HA -0.68 0.13 0.68 -0.75 4.32 3.69 2kvzA20 LYS 71 HB2 -0.58 -0.04 0.08 -0.04 1.87 1.29 2kvzA20 LYS 71 HB3 -0.26 -0.05 0.08 -0.04 1.79 1.52 2kvzA20 LYS 71 HG2 -0.36 0.05 -0.21 -0.04 1.46 0.90 2kvzA20 LYS 71 HG3 -1.10 0.10 -0.05 -0.04 1.46 0.36 2kvzA20 LYS 71 HD2 -0.21 -0.04 -0.03 -0.04 1.69 1.37 2kvzA20 LYS 71 HD3 -0.17 -0.04 -0.06 -0.04 1.68 1.37 2kvzA20 LYS 71 HE2 -0.15 0.07 -0.03 -0.04 2.99 2.83 2kvzA20 LYS 71 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2kvzA20 LYS 72 H -0.24 0.80 0.32 -0.55 8.42 8.75 2kvzA20 LYS 72 HA -0.09 0.06 0.40 -0.75 4.32 3.94 2kvzA20 LYS 72 HB2 -0.07 0.01 0.17 -0.04 1.87 1.94 2kvzA20 LYS 72 HB3 -0.05 -0.03 0.04 -0.04 1.79 1.71 2kvzA20 LYS 72 HG2 -0.02 0.00 -0.13 -0.04 1.46 1.27 2kvzA20 LYS 72 HG3 -0.03 0.03 -0.30 -0.04 1.46 1.11 2kvzA20 LYS 72 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 2kvzA20 LYS 72 HD3 0.02 0.01 -0.16 -0.04 1.68 1.51 2kvzA20 LYS 72 HE2 0.00 -0.05 -0.15 -0.04 2.99 2.75 2kvzA20 LYS 72 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2kvzA20 ALA 73 H -0.14 0.47 0.16 -0.55 8.40 8.35 2kvzA20 ALA 73 HA -0.09 0.07 0.41 -0.75 4.34 3.98 2kvzA20 ALA 73 HB3 -0.16 -0.01 0.01 -0.04 1.41 1.22 2kvzA20 PRO 74 HA 0.00 -0.03 0.34 -0.51 4.44 4.25 2kvzA20 PRO 74 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 2kvzA20 PRO 74 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 2kvzA20 PRO 74 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2kvzA20 PRO 74 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2kvzA20 PRO 74 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 2kvzA20 PRO 74 HD3 -0.04 0.19 0.24 -0.04 3.65 3.99 2kvzA20 GLU 75 H 0.03 0.09 0.17 -0.55 8.60 8.34 2kvzA20 GLU 75 HA 0.22 0.10 0.41 -0.75 4.29 4.26 2kvzA20 GLU 75 HB2 0.04 -0.06 0.11 -0.04 2.09 2.13 2kvzA20 GLU 75 HB3 0.08 -0.00 0.04 -0.04 1.99 2.07 2kvzA20 GLU 75 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 2kvzA20 GLU 75 HG3 -0.01 0.07 0.08 -0.04 2.34 2.43 2kvzA20 GLN 76 H 0.04 0.01 -0.07 -0.55 8.47 7.90 2kvzA20 GLN 76 HA -0.02 0.11 0.71 -0.75 4.36 4.41 2kvzA20 GLN 76 HB2 0.00 -0.05 0.14 -0.04 2.15 2.21 2kvzA20 GLN 76 HB3 -0.01 0.07 0.02 -0.04 2.02 2.05 2kvzA20 GLN 76 HG2 -0.00 0.05 0.01 -0.04 2.40 2.41 2kvzA20 GLN 76 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 2kvzA20 GLN 76 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 2kvzA20 GLN 76 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2kvzA20 ALA 77 H -0.10 0.24 0.13 -0.55 8.40 8.12 2kvzA20 ALA 77 HA -0.01 0.20 0.76 -0.75 4.34 4.53 2kvzA20 ALA 77 HB3 -0.15 0.05 0.01 -0.04 1.41 1.27 2kvzA20 LEU 78 H -0.04 0.15 0.13 -0.55 8.37 8.06 2kvzA20 LEU 78 HA -0.07 0.17 0.60 -0.75 4.35 4.29 2kvzA20 LEU 78 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 2kvzA20 LEU 78 HB3 -0.03 0.01 0.19 -0.04 1.64 1.76 2kvzA20 LEU 78 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 2kvzA20 LEU 78 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2kvzA20 LEU 78 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2kvzA20 GLU 79 H -0.13 0.12 -0.47 -0.55 8.60 7.57 2kvzA20 GLU 79 HA -0.17 0.16 0.66 -0.75 4.29 4.19 2kvzA20 GLU 79 HB2 0.02 0.01 -0.15 -0.04 2.09 1.93 2kvzA20 GLU 79 HB3 -0.04 0.29 0.06 -0.04 1.99 2.26 2kvzA20 GLU 79 HG2 0.03 -0.26 0.15 -0.04 2.34 2.22 2kvzA20 GLU 79 HG3 0.04 0.07 0.13 -0.04 2.34 2.54 2kvzA20 HIS 80 H -0.08 0.14 0.14 -0.55 8.41 8.07 2kvzA20 HIS 80 HA -0.17 0.13 0.42 -0.75 4.63 4.26 2kvzA20 HIS 80 HB2 -0.07 -0.02 0.08 -0.04 3.26 3.21 2kvzA20 HIS 80 HB3 -0.26 0.02 0.11 -0.04 3.20 3.03 2kvzA20 HIS 80 HD2 -0.00 -0.00 0.05 -0.04 6.97 6.96 2kvzA20 HIS 80 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 2kvzA20 HIS 81 H -0.02 0.02 -0.27 -0.55 8.41 7.59 2kvzA20 HIS 81 HA -0.06 0.21 0.69 -0.75 4.63 4.71 2kvzA20 HIS 81 HB2 -0.10 -0.05 -0.08 -0.04 3.26 2.99 2kvzA20 HIS 81 HB3 -0.03 0.04 0.08 -0.04 3.20 3.26 2kvzA20 HIS 81 HD2 0.04 -0.04 0.07 -0.04 6.97 6.99 2kvzA20 HIS 81 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 2kvzA20 HIS 82 H 0.22 0.13 0.14 -0.55 8.41 8.35 2kvzA20 HIS 82 HA 0.07 0.19 0.89 -0.75 4.63 5.02 2kvzA20 HIS 82 HB2 0.11 -0.13 0.05 -0.04 3.26 3.26 2kvzA20 HIS 82 HB3 0.08 0.07 -0.08 -0.04 3.20 3.22 2kvzA20 HIS 82 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 2kvzA20 HIS 82 HE1 -0.00 0.03 0.08 -0.04 7.75 7.82 2kvzA20 HIS 83 H 0.26 0.21 0.05 -0.55 8.41 8.38 2kvzA20 HIS 83 HA 0.08 0.11 0.58 -0.75 4.63 4.65 2kvzA20 HIS 83 HB2 0.07 0.00 0.20 -0.04 3.26 3.50 2kvzA20 HIS 83 HB3 0.05 0.05 0.09 -0.04 3.20 3.34 2kvzA20 HIS 83 HD2 0.04 0.00 0.03 -0.04 6.97 6.99 2kvzA20 HIS 83 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2kvzA20 HIS 84 H 0.10 0.34 0.20 -0.55 8.41 8.51 2kvzA20 HIS 84 HA -0.01 0.06 0.44 -0.75 4.63 4.37 2kvzA20 HIS 84 HB2 0.08 0.23 -0.36 -0.04 3.26 3.17 2kvzA20 HIS 84 HB3 0.10 -0.08 -0.30 -0.04 3.20 2.88 2kvzA20 HIS 84 HD2 0.17 -0.01 -0.19 -0.04 6.97 6.90 2kvzA20 HIS 84 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.69 2kvzA20 HIS 85 H 0.23 0.39 0.05 -0.55 8.41 8.54 2kvzA20 HIS 85 HA 0.05 0.15 0.35 -0.75 4.63 4.42 2kvzA20 HIS 85 HB2 0.14 -0.03 -0.15 -0.04 3.26 3.19 2kvzA20 HIS 85 HB3 0.10 0.01 0.08 -0.04 3.20 3.34 2kvzA20 HIS 85 HD2 0.22 -0.05 -0.10 -0.04 6.97 6.99 2kvzA20 HIS 85 HE1 0.01 -0.02 0.03 -0.04 7.75 7.73