============================================================================= 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 19.789 11.223 -0.978 -99.200 -91.000 TYR 13 0.840 -4.970 1.095 -1.217 -99.200 -91.000 TYR 26 0.840 4.902 6.023 -6.069 -99.200 -91.000 PHE 31 1.000 16.506 7.163 8.271 -99.200 -91.000 TYR 35 0.840 5.026 3.763 7.143 -99.200 -91.000 TYR 45 0.840 -12.637 -3.944 -4.762 -99.200 -91.000 TYR 50 0.840 -2.719 -6.114 7.753 -99.200 -91.000 PHE 58 1.000 7.285 7.811 6.154 -99.200 -91.000 TYR 69 0.840 -8.809 -3.483 0.870 -99.200 -91.000 HIS 80 0.900 -39.193 -7.587 5.141 -99.200 -91.000 HIS 81 0.900 -40.215 -3.002 1.221 -99.200 -91.000 HIS 82 0.900 -42.348 -10.513 -2.470 -99.200 -91.000 HIS 83 0.900 -44.030 -5.182 -7.134 -99.200 -91.000 HIS 84 0.900 -36.126 0.109 -3.371 -99.200 -91.000 HIS 85 0.900 -42.890 3.120 -1.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA9 MET 1 HA 0.01 -0.04 0.21 -0.75 4.52 3.95 2kvzA9 MET 1 HB2 0.00 -0.05 0.11 -0.04 2.15 2.18 2kvzA9 MET 1 HB3 0.00 -0.01 -0.03 -0.04 2.03 1.96 2kvzA9 MET 1 HG2 0.00 -0.01 0.03 -0.04 2.63 2.62 2kvzA9 MET 1 HG3 0.00 -0.00 0.04 -0.04 2.56 2.56 2kvzA9 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2kvzA9 ASP 2 H 0.02 0.28 0.12 -0.55 8.40 8.27 2kvzA9 ASP 2 HA 0.05 0.11 0.70 -0.75 4.63 4.74 2kvzA9 ASP 2 HB2 0.02 0.12 -0.18 -0.04 2.71 2.63 2kvzA9 ASP 2 HB3 0.01 -0.01 -0.07 -0.04 2.70 2.59 2kvzA9 PHE 3 H 0.16 0.15 0.14 -0.55 8.34 8.23 2kvzA9 PHE 3 HA -0.03 0.16 0.61 -0.75 4.62 4.60 2kvzA9 PHE 3 HB2 -0.02 0.02 0.04 -0.04 3.15 3.14 2kvzA9 PHE 3 HB3 -0.02 0.00 0.02 -0.04 3.06 3.01 2kvzA9 PHE 3 HD2 -0.03 0.00 -0.18 -0.04 7.28 7.03 2kvzA9 PHE 3 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 2kvzA9 PHE 3 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 2kvzA9 GLY 4 H 0.08 0.06 -0.02 -0.55 8.43 8.00 2kvzA9 GLY 4 HA2 -0.05 0.02 0.23 -0.51 4.01 3.70 2kvzA9 GLY 4 HA3 -0.18 0.19 0.93 -0.51 4.01 4.44 2kvzA9 LYS 5 H -0.06 0.22 0.07 -0.55 8.42 8.10 2kvzA9 LYS 5 HA 0.07 0.21 0.90 -0.75 4.32 4.75 2kvzA9 LYS 5 HB2 0.04 -0.15 -0.26 -0.04 1.87 1.46 2kvzA9 LYS 5 HB3 0.05 0.11 -0.16 -0.04 1.79 1.75 2kvzA9 LYS 5 HG2 0.02 0.10 -0.26 -0.04 1.46 1.29 2kvzA9 LYS 5 HG3 -0.01 -0.13 -0.26 -0.04 1.46 1.03 2kvzA9 LYS 5 HD2 0.04 -0.14 -0.17 -0.04 1.69 1.38 2kvzA9 LYS 5 HD3 0.04 0.03 -0.13 -0.04 1.68 1.58 2kvzA9 LYS 5 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.91 2kvzA9 LYS 5 HE3 0.01 0.04 -0.08 -0.04 2.99 2.93 2kvzA9 PRO 6 HA 0.14 0.01 0.54 -0.51 4.44 4.63 2kvzA9 PRO 6 HB2 0.03 0.01 0.02 -0.04 2.28 2.31 2kvzA9 PRO 6 HB3 0.02 0.01 0.03 -0.04 2.02 2.04 2kvzA9 PRO 6 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 2kvzA9 PRO 6 HG3 0.05 0.01 0.02 -0.04 2.03 2.07 2kvzA9 PRO 6 HD2 0.06 0.13 0.25 -0.04 3.68 4.08 2kvzA9 PRO 6 HD3 0.08 0.15 0.23 -0.04 3.65 4.07 2kvzA9 ASN 7 H 0.10 0.09 0.12 -0.55 8.53 8.29 2kvzA9 ASN 7 HA 0.15 0.27 0.24 -0.75 4.76 4.67 2kvzA9 ASN 7 HB2 0.23 -0.01 -0.08 -0.04 2.88 2.97 2kvzA9 ASN 7 HB3 0.22 -0.03 -0.06 -0.04 2.79 2.87 2kvzA9 ASN 7 HD21 0.04 -0.03 -0.39 -0.04 7.03 6.62 2kvzA9 ASN 7 HD22 -0.07 0.27 -0.03 -0.04 7.74 7.87 2kvzA9 GLN 8 H 0.10 0.64 0.17 -0.55 8.47 8.83 2kvzA9 GLN 8 HA 0.08 0.21 0.85 -0.75 4.36 4.74 2kvzA9 GLN 8 HB2 0.09 0.01 0.00 -0.04 2.15 2.21 2kvzA9 GLN 8 HB3 0.13 -0.03 -0.19 -0.04 2.02 1.88 2kvzA9 GLN 8 HG2 -0.00 0.06 -0.28 -0.04 2.40 2.13 2kvzA9 GLN 8 HG3 0.02 -0.07 -0.50 -0.04 2.39 1.80 2kvzA9 GLN 8 HE21 -0.06 0.01 -0.11 -0.04 6.97 6.76 2kvzA9 GLN 8 HE22 -0.12 -0.01 -0.07 -0.04 7.69 7.45 2kvzA9 VAL 9 H 0.12 0.82 0.19 -0.55 8.24 8.82 2kvzA9 VAL 9 HA 0.02 0.04 0.75 -0.75 4.13 4.19 2kvzA9 VAL 9 HB -0.20 -0.02 0.21 -0.04 2.12 2.08 2kvzA9 VAL 9 HG13 -0.20 0.00 -0.14 -0.04 0.97 0.59 2kvzA9 VAL 9 HG23 -0.31 -0.00 -0.05 -0.04 0.95 0.54 2kvzA9 THR 10 H 0.01 0.57 0.17 -0.55 8.28 8.47 2kvzA9 THR 10 HA -0.14 0.15 0.58 -0.75 4.39 4.23 2kvzA9 THR 10 HB -0.02 -0.11 0.12 -0.04 4.32 4.27 2kvzA9 THR 10 HG23 -0.17 -0.01 -0.20 -0.04 1.22 0.80 2kvzA9 VAL 11 H -0.16 0.88 0.41 -0.55 8.24 8.82 2kvzA9 VAL 11 HA -0.17 0.13 0.91 -0.75 4.13 4.25 2kvzA9 VAL 11 HB -0.12 -0.01 0.26 -0.04 2.12 2.20 2kvzA9 VAL 11 HG13 -0.38 -0.00 -0.06 -0.04 0.97 0.48 2kvzA9 VAL 11 HG23 -0.10 0.02 -0.01 -0.04 0.95 0.81 2kvzA9 ASN 12 H -0.21 0.67 0.33 -0.55 8.53 8.78 2kvzA9 ASN 12 HA -0.11 0.19 0.94 -0.75 4.76 5.02 2kvzA9 ASN 12 HB2 -0.08 -0.00 -0.05 -0.04 2.88 2.71 2kvzA9 ASN 12 HB3 -0.04 -0.03 -0.13 -0.04 2.79 2.55 2kvzA9 ASN 12 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.85 2kvzA9 ASN 12 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.56 2kvzA9 TYR 13 H 0.12 0.25 0.11 -0.55 8.29 8.22 2kvzA9 TYR 13 HA 0.07 0.33 1.05 -0.75 4.56 5.24 2kvzA9 TYR 13 HB2 -0.10 -0.13 0.17 -0.04 3.06 2.96 2kvzA9 TYR 13 HB3 -0.10 0.04 0.03 -0.04 2.98 2.91 2kvzA9 TYR 13 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 2kvzA9 TYR 13 HE2 0.00 0.12 -0.00 -0.04 6.85 6.93 2kvzA9 LEU 14 H 0.14 0.90 0.32 -0.55 8.37 9.19 2kvzA9 LEU 14 HA 0.06 0.24 0.64 -0.75 4.35 4.54 2kvzA9 LEU 14 HB2 0.07 0.06 -0.07 -0.04 1.64 1.66 2kvzA9 LEU 14 HB3 0.06 -0.29 -0.02 -0.04 1.64 1.34 2kvzA9 LEU 14 HG 0.02 0.08 -0.33 -0.04 1.64 1.37 2kvzA9 LEU 14 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 2kvzA9 LEU 14 HD23 0.02 -0.01 -0.45 -0.04 0.89 0.41 2kvzA9 ASP 15 H 0.07 0.10 0.25 -0.55 8.40 8.27 2kvzA9 ASP 15 HA 0.19 0.16 0.60 -0.75 4.63 4.82 2kvzA9 ASP 15 HB2 0.17 0.05 0.07 -0.04 2.71 2.95 2kvzA9 ASP 15 HB3 0.10 0.15 0.12 -0.04 2.70 3.03 2kvzA9 GLU 16 H 0.08 -0.26 0.16 -0.55 8.60 8.03 2kvzA9 GLU 16 HA 0.06 0.14 0.30 -0.75 4.29 4.04 2kvzA9 GLU 16 HB2 0.08 0.46 0.64 -0.04 2.09 3.23 2kvzA9 GLU 16 HB3 0.06 -0.07 -0.03 -0.04 1.99 1.90 2kvzA9 GLU 16 HG2 0.04 -0.05 0.09 -0.04 2.34 2.38 2kvzA9 GLU 16 HG3 0.05 0.07 0.13 -0.04 2.34 2.55 2kvzA9 ASN 17 H 0.06 0.04 0.14 -0.55 8.53 8.22 2kvzA9 ASN 17 HA 0.03 0.28 0.65 -0.75 4.76 4.96 2kvzA9 ASN 17 HB2 0.04 -0.06 0.07 -0.04 2.88 2.88 2kvzA9 ASN 17 HB3 0.03 0.09 0.16 -0.04 2.79 3.02 2kvzA9 ASN 17 HD21 0.05 -0.09 -0.01 -0.04 7.03 6.94 2kvzA9 ASN 17 HD22 0.04 0.09 -0.05 -0.04 7.74 7.78 2kvzA9 ASN 18 H 0.04 -0.05 -0.40 -0.55 8.53 7.57 2kvzA9 ASN 18 HA 0.03 0.02 0.18 -0.75 4.76 4.24 2kvzA9 ASN 18 HB2 0.02 0.27 -0.12 -0.04 2.88 3.01 2kvzA9 ASN 18 HB3 0.02 0.00 0.22 -0.04 2.79 2.99 2kvzA9 ASN 18 HD21 0.02 0.01 -0.26 -0.04 7.03 6.76 2kvzA9 ASN 18 HD22 0.02 0.03 -0.07 -0.04 7.74 7.68 2kvzA9 THR 19 H 0.04 -0.22 -0.21 -0.55 8.28 7.35 2kvzA9 THR 19 HA 0.02 0.22 0.74 -0.75 4.39 4.63 2kvzA9 THR 19 HB 0.04 -0.11 0.09 -0.04 4.32 4.30 2kvzA9 THR 19 HG23 0.02 0.05 -0.13 -0.04 1.22 1.12 2kvzA9 SER 20 H 0.02 0.22 0.07 -0.55 8.46 8.23 2kvzA9 SER 20 HA 0.03 0.25 0.57 -0.75 4.49 4.58 2kvzA9 SER 20 HB2 0.01 -0.02 0.09 -0.04 3.95 3.98 2kvzA9 SER 20 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 2kvzA9 ILE 21 H -0.00 0.46 0.37 -0.55 8.25 8.52 2kvzA9 ILE 21 HA -0.03 0.03 0.36 -0.75 4.18 3.79 2kvzA9 ILE 21 HB -0.23 -0.02 0.01 -0.04 1.89 1.61 2kvzA9 ILE 21 HG12 -0.08 0.17 -0.15 -0.04 1.49 1.39 2kvzA9 ILE 21 HG13 -0.24 0.01 -0.18 -0.04 1.21 0.75 2kvzA9 ILE 21 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 2kvzA9 ILE 21 HD13 -0.70 -0.02 -0.18 -0.04 0.88 -0.06 2kvzA9 ALA 22 H -0.01 0.15 -0.15 -0.55 8.40 7.85 2kvzA9 ALA 22 HA -0.08 0.20 0.82 -0.75 4.34 4.53 2kvzA9 ALA 22 HB3 -0.15 -0.01 0.01 -0.04 1.41 1.22 2kvzA9 PRO 23 HA -0.00 0.03 0.38 -0.51 4.44 4.34 2kvzA9 PRO 23 HB2 0.01 0.10 -0.09 -0.04 2.28 2.26 2kvzA9 PRO 23 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 2kvzA9 PRO 23 HG2 -0.01 0.03 0.00 -0.04 2.03 2.01 2kvzA9 PRO 23 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 2kvzA9 PRO 23 HD2 -0.06 0.07 0.21 -0.04 3.68 3.86 2kvzA9 PRO 23 HD3 -0.03 0.16 0.12 -0.04 3.65 3.86 2kvzA9 SER 24 H -0.03 0.07 0.13 -0.55 8.46 8.09 2kvzA9 SER 24 HA -0.14 0.11 0.45 -0.75 4.49 4.16 2kvzA9 SER 24 HB2 -0.11 -0.02 0.10 -0.04 3.95 3.89 2kvzA9 SER 24 HB3 -0.21 -0.03 0.13 -0.04 3.93 3.78 2kvzA9 LEU 25 H -0.14 0.65 0.38 -0.55 8.37 8.71 2kvzA9 LEU 25 HA -0.05 0.06 0.73 -0.75 4.35 4.33 2kvzA9 LEU 25 HB2 0.08 0.05 0.09 -0.04 1.64 1.82 2kvzA9 LEU 25 HB3 -0.03 0.03 0.28 -0.04 1.64 1.89 2kvzA9 LEU 25 HG 0.01 -0.04 -0.27 -0.04 1.64 1.31 2kvzA9 LEU 25 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 2kvzA9 LEU 25 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 2kvzA9 TYR 26 H 0.07 0.20 0.13 -0.55 8.29 8.14 2kvzA9 TYR 26 HA -0.00 0.23 0.74 -0.75 4.56 4.77 2kvzA9 TYR 26 HB2 -0.00 -0.02 0.16 -0.04 3.06 3.16 2kvzA9 TYR 26 HB3 -0.00 -0.01 -0.09 -0.04 2.98 2.84 2kvzA9 TYR 26 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 2kvzA9 TYR 26 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.74 2kvzA9 LEU 27 H 0.04 0.89 0.29 -0.55 8.37 9.05 2kvzA9 LEU 27 HA 0.07 0.09 0.74 -0.75 4.35 4.50 2kvzA9 LEU 27 HB2 -0.01 0.01 0.07 -0.04 1.64 1.67 2kvzA9 LEU 27 HB3 -0.07 0.00 0.26 -0.04 1.64 1.79 2kvzA9 LEU 27 HG 0.30 -0.04 -0.22 -0.04 1.64 1.63 2kvzA9 LEU 27 HD13 0.12 0.00 0.01 -0.04 0.93 1.03 2kvzA9 LEU 27 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 2kvzA9 SER 28 H 0.03 0.26 0.22 -0.55 8.46 8.42 2kvzA9 SER 28 HA -0.13 0.25 1.05 -0.75 4.49 4.91 2kvzA9 SER 28 HB2 -0.10 0.05 0.02 -0.04 3.95 3.87 2kvzA9 SER 28 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.78 2kvzA9 GLY 29 H -0.81 0.31 0.12 -0.55 8.43 7.50 2kvzA9 GLY 29 HA2 -0.33 0.15 0.72 -0.51 4.01 4.05 2kvzA9 GLY 29 HA3 -1.13 -0.01 0.32 -0.51 4.01 2.68 2kvzA9 LEU 30 H -0.23 0.16 0.16 -0.55 8.37 7.91 2kvzA9 LEU 30 HA -0.03 0.16 0.90 -0.75 4.35 4.63 2kvzA9 LEU 30 HB2 0.07 -0.02 0.09 -0.04 1.64 1.75 2kvzA9 LEU 30 HB3 0.06 0.06 0.08 -0.04 1.64 1.79 2kvzA9 LEU 30 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 2kvzA9 LEU 30 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 2kvzA9 LEU 30 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 2kvzA9 PHE 31 H 0.20 0.11 0.19 -0.55 8.34 8.28 2kvzA9 PHE 31 HA 0.14 0.24 0.46 -0.75 4.62 4.71 2kvzA9 PHE 31 HB2 0.05 0.02 0.11 -0.04 3.15 3.29 2kvzA9 PHE 31 HB3 0.04 -0.03 0.15 -0.04 3.06 3.17 2kvzA9 PHE 31 HD2 0.06 0.03 -0.13 -0.04 7.28 7.20 2kvzA9 PHE 31 HE2 0.03 -0.14 0.03 -0.04 7.38 7.26 2kvzA9 PHE 31 HZ 0.02 -0.02 0.02 -0.04 7.32 7.30 2kvzA9 ASN 32 H -0.48 0.89 0.31 -0.55 8.53 8.70 2kvzA9 ASN 32 HA -0.43 -0.03 0.22 -0.75 4.76 3.77 2kvzA9 ASN 32 HB2 -0.76 -0.06 -0.14 -0.04 2.88 1.88 2kvzA9 ASN 32 HB3 -0.17 0.27 0.05 -0.04 2.79 2.89 2kvzA9 ASN 32 HD21 -0.05 0.06 -0.02 -0.04 7.03 6.98 2kvzA9 ASN 32 HD22 -0.05 -0.04 0.04 -0.04 7.74 7.65 2kvzA9 GLU 33 H 0.11 0.32 -0.41 -0.55 8.60 8.08 2kvzA9 GLU 33 HA 0.03 0.12 0.75 -0.75 4.29 4.44 2kvzA9 GLU 33 HB2 0.12 0.04 -0.12 -0.04 2.09 2.08 2kvzA9 GLU 33 HB3 0.31 -0.01 0.07 -0.04 1.99 2.33 2kvzA9 GLU 33 HG2 0.10 -0.05 0.02 -0.04 2.34 2.37 2kvzA9 GLU 33 HG3 0.12 0.11 0.04 -0.04 2.34 2.57 2kvzA9 ALA 34 H 0.00 0.11 0.19 -0.55 8.40 8.15 2kvzA9 ALA 34 HA -0.21 0.13 0.61 -0.75 4.34 4.11 2kvzA9 ALA 34 HB3 -0.10 0.00 0.06 -0.04 1.41 1.33 2kvzA9 TYR 35 H -0.59 0.68 0.42 -0.55 8.29 8.24 2kvzA9 TYR 35 HA -0.05 0.17 0.89 -0.75 4.56 4.81 2kvzA9 TYR 35 HB2 -0.19 -0.01 0.04 -0.04 3.06 2.86 2kvzA9 TYR 35 HB3 -0.96 0.03 -0.15 -0.04 2.98 1.85 2kvzA9 TYR 35 HD2 -0.84 -0.02 -0.43 -0.04 7.15 5.82 2kvzA9 TYR 35 HE2 -0.22 0.07 -0.28 -0.04 6.85 6.38 2kvzA9 ASN 36 H 0.17 0.21 0.14 -0.55 8.53 8.50 2kvzA9 ASN 36 HA 0.02 0.15 0.92 -0.75 4.76 5.09 2kvzA9 ASN 36 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 2kvzA9 ASN 36 HB3 0.03 0.01 -0.08 -0.04 2.79 2.71 2kvzA9 ASN 36 HD21 0.04 -0.02 -0.15 -0.04 7.03 6.86 2kvzA9 ASN 36 HD22 0.00 0.02 -0.16 -0.04 7.74 7.56 2kvzA9 VAL 37 H 0.04 0.14 0.04 -0.55 8.24 7.92 2kvzA9 VAL 37 HA 0.06 0.22 0.79 -0.75 4.13 4.45 2kvzA9 VAL 37 HB -0.01 -0.10 0.07 -0.04 2.12 2.05 2kvzA9 VAL 37 HG13 -0.04 0.02 -0.17 -0.04 0.97 0.74 2kvzA9 VAL 37 HG23 0.17 0.02 -0.07 -0.04 0.95 1.03 2kvzA9 PRO 38 HA 0.05 -0.03 0.47 -0.51 4.44 4.41 2kvzA9 PRO 38 HB2 0.12 0.05 -0.03 -0.04 2.28 2.38 2kvzA9 PRO 38 HB3 0.06 -0.01 0.03 -0.04 2.02 2.05 2kvzA9 PRO 38 HG2 0.07 0.05 0.06 -0.04 2.03 2.16 2kvzA9 PRO 38 HG3 0.06 0.04 0.03 -0.04 2.03 2.12 2kvzA9 PRO 38 HD2 0.05 0.10 0.19 -0.04 3.68 3.99 2kvzA9 PRO 38 HD3 0.06 0.36 0.34 -0.04 3.65 4.36 2kvzA9 MET 39 H 0.06 0.07 0.18 -0.55 8.47 8.23 2kvzA9 MET 39 HA 0.21 0.16 0.65 -0.75 4.52 4.79 2kvzA9 MET 39 HB2 0.07 -0.12 0.12 -0.04 2.15 2.18 2kvzA9 MET 39 HB3 0.16 0.05 -0.01 -0.04 2.03 2.18 2kvzA9 MET 39 HG2 -0.02 0.07 0.04 -0.04 2.63 2.68 2kvzA9 MET 39 HG3 -0.05 -0.02 0.01 -0.04 2.56 2.46 2kvzA9 MET 39 HE3 -0.12 -0.00 -0.05 -0.04 2.10 1.89 2kvzA9 LYS 40 H 0.07 -0.04 0.02 -0.55 8.42 7.91 2kvzA9 LYS 40 HA 0.00 -0.04 0.30 -0.75 4.32 3.83 2kvzA9 LYS 40 HB2 -0.02 -0.03 -0.40 -0.04 1.87 1.38 2kvzA9 LYS 40 HB3 -0.16 0.24 -0.14 -0.04 1.79 1.69 2kvzA9 LYS 40 HG2 -0.13 0.06 -0.29 -0.04 1.46 1.05 2kvzA9 LYS 40 HG3 -0.06 -0.05 -0.03 -0.04 1.46 1.28 2kvzA9 LYS 40 HD2 -0.11 0.00 -0.12 -0.04 1.69 1.42 2kvzA9 LYS 40 HD3 -0.27 0.02 -0.15 -0.04 1.68 1.24 2kvzA9 LYS 40 HE2 -0.12 0.02 -0.08 -0.04 2.99 2.78 2kvzA9 LYS 40 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.81 2kvzA9 LYS 41 H -0.02 0.11 0.05 -0.55 8.42 8.00 2kvzA9 LYS 41 HA 0.01 0.17 0.76 -0.75 4.32 4.49 2kvzA9 LYS 41 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 2kvzA9 LYS 41 HB3 -0.01 -0.02 0.19 -0.04 1.79 1.90 2kvzA9 LYS 41 HG2 0.01 0.06 -0.24 -0.04 1.46 1.24 2kvzA9 LYS 41 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 2kvzA9 LYS 41 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2kvzA9 LYS 41 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 2kvzA9 LYS 41 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 2kvzA9 LYS 41 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 2kvzA9 ILE 42 H -0.21 0.35 0.08 -0.55 8.25 7.92 2kvzA9 ILE 42 HA -0.20 0.10 0.62 -0.75 4.18 3.94 2kvzA9 ILE 42 HB -0.46 -0.04 -0.04 -0.04 1.89 1.31 2kvzA9 ILE 42 HG12 -0.58 -0.01 -0.10 -0.04 1.49 0.77 2kvzA9 ILE 42 HG13 -0.67 0.20 -0.01 -0.04 1.21 0.69 2kvzA9 ILE 42 HG23 -0.56 0.02 -0.12 -0.04 0.93 0.23 2kvzA9 ILE 42 HD13 -0.95 -0.00 -0.07 -0.04 0.88 -0.18 2kvzA9 LYS 43 H -0.03 0.15 0.08 -0.55 8.42 8.07 2kvzA9 LYS 43 HA 0.03 0.03 0.19 -0.75 4.32 3.82 2kvzA9 LYS 43 HB2 0.08 0.01 0.19 -0.04 1.87 2.11 2kvzA9 LYS 43 HB3 0.03 0.02 0.06 -0.04 1.79 1.85 2kvzA9 LYS 43 HG2 -0.01 0.04 0.05 -0.04 1.46 1.50 2kvzA9 LYS 43 HG3 -0.03 -0.02 0.14 -0.04 1.46 1.50 2kvzA9 LYS 43 HD2 0.00 0.01 0.05 -0.04 1.69 1.70 2kvzA9 LYS 43 HD3 -0.00 0.00 0.03 -0.04 1.68 1.67 2kvzA9 LYS 43 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 2kvzA9 LYS 43 HE3 -0.03 0.01 0.03 -0.04 2.99 2.95 2kvzA9 GLY 44 H 0.05 0.22 0.29 -0.55 8.43 8.44 2kvzA9 GLY 44 HA2 -0.01 0.03 0.32 -0.51 4.01 3.83 2kvzA9 GLY 44 HA3 -0.08 0.07 0.48 -0.51 4.01 3.97 2kvzA9 TYR 45 H 0.16 0.44 0.02 -0.55 8.29 8.36 2kvzA9 TYR 45 HA 0.06 0.11 0.95 -0.75 4.56 4.92 2kvzA9 TYR 45 HB2 -0.17 -0.01 -0.11 -0.04 3.06 2.73 2kvzA9 TYR 45 HB3 0.09 -0.01 -0.17 -0.04 2.98 2.84 2kvzA9 TYR 45 HD2 -0.00 -0.05 -0.62 -0.04 7.15 6.44 2kvzA9 TYR 45 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 2kvzA9 THR 46 H 0.18 0.84 0.30 -0.55 8.28 9.04 2kvzA9 THR 46 HA 0.19 0.12 0.88 -0.75 4.39 4.82 2kvzA9 THR 46 HB 0.08 0.10 0.06 -0.04 4.32 4.52 2kvzA9 THR 46 HG23 0.05 0.03 -0.13 -0.04 1.22 1.12 2kvzA9 LEU 47 H 0.08 0.14 0.10 -0.55 8.37 8.14 2kvzA9 LEU 47 HA -0.47 0.02 0.58 -0.75 4.35 3.73 2kvzA9 LEU 47 HB2 -0.31 0.01 0.05 -0.04 1.64 1.35 2kvzA9 LEU 47 HB3 -0.07 0.00 0.10 -0.04 1.64 1.63 2kvzA9 LEU 47 HG -0.08 0.00 -0.39 -0.04 1.64 1.13 2kvzA9 LEU 47 HD13 -0.59 0.03 -0.20 -0.04 0.93 0.13 2kvzA9 LEU 47 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2kvzA9 LEU 48 H -0.06 0.25 0.36 -0.55 8.37 8.37 2kvzA9 LEU 48 HA 0.01 0.05 0.48 -0.75 4.35 4.14 2kvzA9 LEU 48 HB2 0.05 0.01 -0.20 -0.04 1.64 1.46 2kvzA9 LEU 48 HB3 0.02 0.10 -0.04 -0.04 1.64 1.69 2kvzA9 LEU 48 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 2kvzA9 LEU 48 HD13 0.02 -0.01 0.01 -0.04 0.93 0.90 2kvzA9 LEU 48 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2kvzA9 LYS 49 H -0.03 0.51 0.11 -0.55 8.42 8.45 2kvzA9 LYS 49 HA -0.01 0.03 0.41 -0.75 4.32 3.99 2kvzA9 LYS 49 HB2 -0.03 0.27 -0.04 -0.04 1.87 2.03 2kvzA9 LYS 49 HB3 -0.02 -0.08 -0.18 -0.04 1.79 1.48 2kvzA9 LYS 49 HG2 -0.06 -0.04 -0.11 -0.04 1.46 1.21 2kvzA9 LYS 49 HG3 -0.08 -0.07 -0.46 -0.04 1.46 0.81 2kvzA9 LYS 49 HD2 -0.17 -0.10 0.09 -0.04 1.69 1.47 2kvzA9 LYS 49 HD3 -0.09 0.01 0.05 -0.04 1.68 1.61 2kvzA9 LYS 49 HE2 -0.24 0.29 -0.05 -0.04 2.99 2.95 2kvzA9 LYS 49 HE3 -0.19 -0.05 0.02 -0.04 2.99 2.73 2kvzA9 TYR 50 H -0.02 0.22 0.10 -0.55 8.29 8.05 2kvzA9 TYR 50 HA -0.05 0.17 0.89 -0.75 4.56 4.81 2kvzA9 TYR 50 HB2 -0.05 0.05 0.02 -0.04 3.06 3.04 2kvzA9 TYR 50 HB3 -0.08 -0.03 0.04 -0.04 2.98 2.86 2kvzA9 TYR 50 HD2 -0.06 0.13 -0.09 -0.04 7.15 7.09 2kvzA9 TYR 50 HE2 -0.03 -0.08 -0.05 -0.04 6.85 6.64 2kvzA9 ASP 51 H 0.03 0.17 0.09 -0.55 8.40 8.14 2kvzA9 ASP 51 HA -0.09 0.06 0.23 -0.75 4.63 4.08 2kvzA9 ASP 51 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 2kvzA9 ASP 51 HB3 -0.00 -0.07 0.18 -0.04 2.70 2.77 2kvzA9 SER 52 H 0.02 0.07 0.02 -0.55 8.46 8.02 2kvzA9 SER 52 HA -0.05 0.24 0.94 -0.75 4.49 4.86 2kvzA9 SER 52 HB2 0.02 0.01 -0.01 -0.04 3.95 3.93 2kvzA9 SER 52 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 2kvzA9 GLU 53 H 0.01 0.12 0.11 -0.55 8.60 8.30 2kvzA9 GLU 53 HA 0.24 0.01 0.35 -0.75 4.29 4.13 2kvzA9 GLU 53 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 2kvzA9 GLU 53 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 2kvzA9 GLU 53 HG2 0.00 -0.00 0.10 -0.04 2.34 2.40 2kvzA9 GLU 53 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 2kvzA9 ILE 54 H 0.12 0.13 0.17 -0.55 8.25 8.12 2kvzA9 ILE 54 HA 0.04 0.15 0.45 -0.75 4.18 4.07 2kvzA9 ILE 54 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 2kvzA9 ILE 54 HG12 -0.13 -0.05 0.09 -0.04 1.49 1.37 2kvzA9 ILE 54 HG13 -0.07 -0.00 -0.17 -0.04 1.21 0.93 2kvzA9 ILE 54 HG23 -0.10 0.02 -0.02 -0.04 0.93 0.79 2kvzA9 ILE 54 HD13 -0.20 0.02 -0.01 -0.04 0.88 0.65 2kvzA9 LEU 55 H -0.03 -0.04 -0.28 -0.55 8.37 7.47 2kvzA9 LEU 55 HA -0.24 0.18 0.71 -0.75 4.35 4.26 2kvzA9 LEU 55 HB2 -0.06 -0.07 0.10 -0.04 1.64 1.56 2kvzA9 LEU 55 HB3 -0.08 -0.01 0.12 -0.04 1.64 1.62 2kvzA9 LEU 55 HG -0.07 -0.03 0.01 -0.04 1.64 1.50 2kvzA9 LEU 55 HD13 -0.15 0.02 -0.15 -0.04 0.93 0.60 2kvzA9 LEU 55 HD23 -0.12 0.04 0.08 -0.04 0.89 0.86 2kvzA9 GLY 56 H -0.75 0.35 0.25 -0.55 8.43 7.73 2kvzA9 GLY 56 HA2 -0.25 0.09 0.47 -0.51 4.01 3.80 2kvzA9 GLY 56 HA3 -0.34 0.08 0.24 -0.51 4.01 3.48 2kvzA9 VAL 57 H -0.19 0.16 0.10 -0.55 8.24 7.76 2kvzA9 VAL 57 HA -0.24 0.22 0.79 -0.75 4.13 4.14 2kvzA9 VAL 57 HB -0.09 0.01 -0.57 -0.04 2.12 1.43 2kvzA9 VAL 57 HG13 -0.12 -0.01 -0.25 -0.04 0.97 0.55 2kvzA9 VAL 57 HG23 -0.10 -0.01 -0.17 -0.04 0.95 0.63 2kvzA9 PHE 58 H 0.12 0.87 0.13 -0.55 8.34 8.91 2kvzA9 PHE 58 HA 0.20 0.07 0.47 -0.75 4.62 4.60 2kvzA9 PHE 58 HB2 0.08 0.21 0.25 -0.04 3.15 3.65 2kvzA9 PHE 58 HB3 0.12 0.02 -0.13 -0.04 3.06 3.03 2kvzA9 PHE 58 HD2 0.05 0.11 -0.02 -0.04 7.28 7.38 2kvzA9 PHE 58 HE2 -0.06 0.12 -0.14 -0.04 7.38 7.26 2kvzA9 PHE 58 HZ -0.03 -0.00 -0.25 -0.04 7.32 6.99 2kvzA9 THR 59 H 0.19 0.29 0.22 -0.55 8.28 8.43 2kvzA9 THR 59 HA 0.17 0.09 0.78 -0.75 4.39 4.69 2kvzA9 THR 59 HB 0.17 -0.17 0.15 -0.04 4.32 4.43 2kvzA9 THR 59 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 2kvzA9 GLU 60 H 0.37 0.10 0.10 -0.55 8.60 8.63 2kvzA9 GLU 60 HA 0.17 0.12 0.31 -0.75 4.29 4.14 2kvzA9 GLU 60 HB2 0.07 -0.03 0.01 -0.04 2.09 2.09 2kvzA9 GLU 60 HB3 -0.00 0.10 0.09 -0.04 1.99 2.13 2kvzA9 GLU 60 HG2 -0.32 0.05 0.06 -0.04 2.34 2.09 2kvzA9 GLU 60 HG3 0.23 -0.09 0.12 -0.04 2.34 2.56 2kvzA9 SER 61 H 0.13 -0.07 -0.23 -0.55 8.46 7.75 2kvzA9 SER 61 HA 0.07 0.12 0.29 -0.75 4.49 4.22 2kvzA9 SER 61 HB2 0.08 -0.05 -0.02 -0.04 3.95 3.92 2kvzA9 SER 61 HB3 0.06 0.08 -0.07 -0.04 3.93 3.96 2kvzA9 PRO 62 HA 0.10 0.12 0.47 -0.51 4.44 4.61 2kvzA9 PRO 62 HB2 0.07 -0.11 0.18 -0.04 2.28 2.39 2kvzA9 PRO 62 HB3 0.09 0.16 0.20 -0.04 2.02 2.43 2kvzA9 PRO 62 HG2 0.06 -0.07 0.16 -0.04 2.03 2.14 2kvzA9 PRO 62 HG3 0.07 0.34 0.26 -0.04 2.03 2.66 2kvzA9 PRO 62 HD2 0.06 -0.01 0.20 -0.04 3.68 3.88 2kvzA9 PRO 62 HD3 0.07 0.24 0.26 -0.04 3.65 4.19 2kvzA9 GLN 63 H 0.08 0.18 0.16 -0.55 8.47 8.34 2kvzA9 GLN 63 HA 0.05 0.07 0.54 -0.75 4.36 4.26 2kvzA9 GLN 63 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 2kvzA9 GLN 63 HB3 0.06 0.01 -0.08 -0.04 2.02 1.97 2kvzA9 GLN 63 HG2 0.07 -0.03 -0.09 -0.04 2.40 2.31 2kvzA9 GLN 63 HG3 0.10 0.29 0.02 -0.04 2.39 2.76 2kvzA9 GLN 63 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.94 2kvzA9 GLN 63 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70 2kvzA9 THR 64 H 0.03 0.18 0.16 -0.55 8.28 8.10 2kvzA9 THR 64 HA -0.01 0.26 0.90 -0.75 4.39 4.79 2kvzA9 THR 64 HB 0.01 -0.05 0.20 -0.04 4.32 4.44 2kvzA9 THR 64 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 2kvzA9 ILE 65 H -0.05 0.68 0.16 -0.55 8.25 8.50 2kvzA9 ILE 65 HA -0.00 0.11 0.83 -0.75 4.18 4.36 2kvzA9 ILE 65 HB -0.07 -0.02 0.18 -0.04 1.89 1.94 2kvzA9 ILE 65 HG12 0.04 0.02 -0.21 -0.04 1.49 1.29 2kvzA9 ILE 65 HG13 0.00 0.04 -0.27 -0.04 1.21 0.94 2kvzA9 ILE 65 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2kvzA9 ILE 65 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.84 2kvzA9 ASN 66 H -0.01 0.25 0.04 -0.55 8.53 8.27 2kvzA9 ASN 66 HA -0.06 0.18 0.80 -0.75 4.76 4.93 2kvzA9 ASN 66 HB2 -0.00 -0.02 0.19 -0.04 2.88 3.01 2kvzA9 ASN 66 HB3 -0.00 -0.03 -0.01 -0.04 2.79 2.71 2kvzA9 ASN 66 HD21 0.00 -0.02 0.01 -0.04 7.03 6.99 2kvzA9 ASN 66 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.68 2kvzA9 ILE 67 H -0.12 0.75 0.34 -0.55 8.25 8.67 2kvzA9 ILE 67 HA 0.01 0.02 0.71 -0.75 4.18 4.16 2kvzA9 ILE 67 HB -0.11 0.03 0.20 -0.04 1.89 1.97 2kvzA9 ILE 67 HG12 -0.10 -0.06 -0.07 -0.04 1.49 1.22 2kvzA9 ILE 67 HG13 -0.17 0.13 -0.03 -0.04 1.21 1.09 2kvzA9 ILE 67 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 2kvzA9 ILE 67 HD13 -0.22 -0.00 -0.06 -0.04 0.88 0.56 2kvzA9 ILE 68 H 0.01 0.33 0.26 -0.55 8.25 8.30 2kvzA9 ILE 68 HA 0.10 -0.01 0.70 -0.75 4.18 4.22 2kvzA9 ILE 68 HB 0.02 0.20 0.29 -0.04 1.89 2.36 2kvzA9 ILE 68 HG12 0.04 -0.13 -0.17 -0.04 1.49 1.19 2kvzA9 ILE 68 HG13 0.03 0.17 0.02 -0.04 1.21 1.38 2kvzA9 ILE 68 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 2kvzA9 ILE 68 HD13 0.02 -0.00 0.00 -0.04 0.88 0.85 2kvzA9 TYR 69 H 0.29 0.55 0.26 -0.55 8.29 8.83 2kvzA9 TYR 69 HA 0.10 -0.11 0.98 -0.75 4.56 4.78 2kvzA9 TYR 69 HB2 0.08 0.14 0.09 -0.04 3.06 3.33 2kvzA9 TYR 69 HB3 0.24 -0.09 -0.01 -0.04 2.98 3.08 2kvzA9 TYR 69 HD2 0.13 0.00 -0.45 -0.04 7.15 6.80 2kvzA9 TYR 69 HE2 0.17 0.02 -0.07 -0.04 6.85 6.92 2kvzA9 GLN 70 H 0.35 0.57 0.27 -0.55 8.47 9.11 2kvzA9 GLN 70 HA 0.18 0.30 0.67 -0.75 4.36 4.75 2kvzA9 GLN 70 HB2 0.09 -0.00 -0.13 -0.04 2.15 2.07 2kvzA9 GLN 70 HB3 0.08 -0.03 0.05 -0.04 2.02 2.07 2kvzA9 GLN 70 HG2 0.04 0.09 -0.03 -0.04 2.40 2.46 2kvzA9 GLN 70 HG3 0.06 0.01 0.17 -0.04 2.39 2.59 2kvzA9 GLN 70 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 2kvzA9 GLN 70 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2kvzA9 LYS 71 H 0.04 0.17 0.19 -0.55 8.42 8.26 2kvzA9 LYS 71 HA -0.51 0.12 0.67 -0.75 4.32 3.84 2kvzA9 LYS 71 HB2 -0.46 -0.01 0.16 -0.04 1.87 1.52 2kvzA9 LYS 71 HB3 -0.19 -0.02 0.15 -0.04 1.79 1.70 2kvzA9 LYS 71 HG2 -0.29 -0.26 0.06 -0.04 1.46 0.92 2kvzA9 LYS 71 HG3 -0.86 0.33 0.17 -0.04 1.46 1.06 2kvzA9 LYS 71 HD2 -0.36 -0.02 0.03 -0.04 1.69 1.30 2kvzA9 LYS 71 HD3 -0.17 -0.04 0.05 -0.04 1.68 1.48 2kvzA9 LYS 71 HE2 -0.18 -0.05 0.06 -0.04 2.99 2.78 2kvzA9 LYS 71 HE3 -0.37 0.18 0.05 -0.04 2.99 2.82 2kvzA9 LYS 72 H -0.20 0.72 0.37 -0.55 8.42 8.76 2kvzA9 LYS 72 HA -0.03 0.07 0.32 -0.75 4.32 3.93 2kvzA9 LYS 72 HB2 -0.06 -0.01 -0.03 -0.04 1.87 1.73 2kvzA9 LYS 72 HB3 -0.02 0.00 0.07 -0.04 1.79 1.79 2kvzA9 LYS 72 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 2kvzA9 LYS 72 HG3 -0.03 0.03 -0.41 -0.04 1.46 1.01 2kvzA9 LYS 72 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.52 2kvzA9 LYS 72 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2kvzA9 LYS 72 HE2 0.06 -0.02 -0.40 -0.04 2.99 2.59 2kvzA9 LYS 72 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.88 2kvzA9 ALA 73 H -0.14 -0.03 -0.50 -0.55 8.40 7.18 2kvzA9 ALA 73 HA -0.07 0.01 0.31 -0.75 4.34 3.83 2kvzA9 ALA 73 HB3 -0.03 0.06 0.01 -0.04 1.41 1.41 2kvzA9 PRO 74 HA -0.03 0.05 0.38 -0.51 4.44 4.33 2kvzA9 PRO 74 HB2 -0.02 0.01 0.14 -0.04 2.28 2.36 2kvzA9 PRO 74 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 2kvzA9 PRO 74 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 2kvzA9 PRO 74 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2kvzA9 PRO 74 HD2 -0.04 0.11 0.14 -0.04 3.68 3.85 2kvzA9 PRO 74 HD3 -0.08 0.04 0.18 -0.04 3.65 3.76 2kvzA9 GLU 75 H -0.02 0.23 0.29 -0.55 8.60 8.55 2kvzA9 GLU 75 HA -0.01 0.16 0.88 -0.75 4.29 4.56 2kvzA9 GLU 75 HB2 -0.01 0.20 0.09 -0.04 2.09 2.32 2kvzA9 GLU 75 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 2kvzA9 GLU 75 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 2kvzA9 GLU 75 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 2kvzA9 GLN 76 H -0.01 0.13 0.16 -0.55 8.47 8.20 2kvzA9 GLN 76 HA -0.01 0.07 0.39 -0.75 4.36 4.06 2kvzA9 GLN 76 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.22 2kvzA9 GLN 76 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 2kvzA9 GLN 76 HG2 -0.01 0.02 0.04 -0.04 2.40 2.41 2kvzA9 GLN 76 HG3 -0.01 -0.03 0.11 -0.04 2.39 2.42 2kvzA9 GLN 76 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 2kvzA9 GLN 76 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 2kvzA9 ALA 77 H -0.01 -0.06 -0.16 -0.55 8.40 7.62 2kvzA9 ALA 77 HA -0.00 0.01 0.24 -0.75 4.34 3.83 2kvzA9 ALA 77 HB3 0.00 0.06 -0.01 -0.04 1.41 1.42 2kvzA9 LEU 78 H -0.00 0.15 0.03 -0.55 8.37 8.00 2kvzA9 LEU 78 HA -0.02 0.22 0.95 -0.75 4.35 4.75 2kvzA9 LEU 78 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.71 2kvzA9 LEU 78 HB3 -0.02 0.08 -0.00 -0.04 1.64 1.65 2kvzA9 LEU 78 HG -0.01 -0.09 -0.16 -0.04 1.64 1.34 2kvzA9 LEU 78 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.86 2kvzA9 LEU 78 HD23 -0.02 0.05 -0.08 -0.04 0.89 0.80 2kvzA9 GLU 79 H -0.01 0.25 -0.04 -0.55 8.60 8.25 2kvzA9 GLU 79 HA 0.04 0.04 0.57 -0.75 4.29 4.18 2kvzA9 GLU 79 HB2 0.06 0.06 0.09 -0.04 2.09 2.26 2kvzA9 GLU 79 HB3 0.02 0.14 0.11 -0.04 1.99 2.21 2kvzA9 GLU 79 HG2 0.13 -0.29 -0.06 -0.04 2.34 2.07 2kvzA9 GLU 79 HG3 0.15 -0.03 0.09 -0.04 2.34 2.51 2kvzA9 HIS 80 H 0.06 0.14 0.17 -0.55 8.41 8.24 2kvzA9 HIS 80 HA -0.14 0.12 0.33 -0.75 4.63 4.19 2kvzA9 HIS 80 HB2 -0.12 0.02 0.13 -0.04 3.26 3.26 2kvzA9 HIS 80 HB3 -0.30 0.00 0.04 -0.04 3.20 2.90 2kvzA9 HIS 80 HD2 -0.08 0.02 0.03 -0.04 6.97 6.89 2kvzA9 HIS 80 HE1 -0.08 -0.01 0.02 -0.04 7.75 7.63 2kvzA9 HIS 81 H 0.01 0.00 -0.64 -0.55 8.41 7.24 2kvzA9 HIS 81 HA -0.08 0.15 0.86 -0.75 4.63 4.81 2kvzA9 HIS 81 HB2 0.02 -0.06 -0.15 -0.04 3.26 3.03 2kvzA9 HIS 81 HB3 0.04 0.16 -0.32 -0.04 3.20 3.04 2kvzA9 HIS 81 HD2 -0.00 -0.04 0.01 -0.04 6.97 6.89 2kvzA9 HIS 81 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2kvzA9 HIS 82 H 0.13 0.17 0.07 -0.55 8.41 8.23 2kvzA9 HIS 82 HA -0.07 0.17 0.64 -0.75 4.63 4.61 2kvzA9 HIS 82 HB2 -0.04 -0.04 0.09 -0.04 3.26 3.23 2kvzA9 HIS 82 HB3 -0.20 0.01 0.03 -0.04 3.20 2.99 2kvzA9 HIS 82 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 2kvzA9 HIS 82 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.63 2kvzA9 HIS 83 H 0.19 0.10 -0.07 -0.55 8.41 8.07 2kvzA9 HIS 83 HA 0.10 0.19 0.77 -0.75 4.63 4.94 2kvzA9 HIS 83 HB2 0.07 0.00 0.08 -0.04 3.26 3.38 2kvzA9 HIS 83 HB3 0.06 -0.05 -0.01 -0.04 3.20 3.16 2kvzA9 HIS 83 HD2 0.05 -0.02 0.04 -0.04 6.97 7.01 2kvzA9 HIS 83 HE1 0.02 0.01 -0.05 -0.04 7.75 7.68 2kvzA9 HIS 84 H 0.22 0.19 -0.00 -0.55 8.41 8.28 2kvzA9 HIS 84 HA 0.06 0.06 0.14 -0.75 4.63 4.13 2kvzA9 HIS 84 HB2 0.05 0.05 0.06 -0.04 3.26 3.38 2kvzA9 HIS 84 HB3 0.04 -0.06 0.06 -0.04 3.20 3.19 2kvzA9 HIS 84 HD2 -0.02 -0.08 -0.19 -0.04 6.97 6.64 2kvzA9 HIS 84 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.74 2kvzA9 HIS 85 H 0.15 -0.03 -0.38 -0.55 8.41 7.61 2kvzA9 HIS 85 HA -0.02 0.02 0.11 -0.75 4.63 3.98 2kvzA9 HIS 85 HB2 -0.15 0.01 -0.12 -0.04 3.26 2.95 2kvzA9 HIS 85 HB3 -0.34 0.32 0.14 -0.04 3.20 3.28 2kvzA9 HIS 85 HD2 -0.05 -0.02 0.01 -0.04 6.97 6.86 2kvzA9 HIS 85 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.67