============================================================================= 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 15.248 20.999 -4.774 -99.200 -91.000 TYR 13 0.840 -4.582 2.025 -2.089 -99.200 -91.000 TYR 26 0.840 6.010 6.285 -5.623 -99.200 -91.000 PHE 31 1.000 15.989 6.802 9.565 -99.200 -91.000 TYR 35 0.840 4.848 2.848 7.392 -99.200 -91.000 TYR 45 0.840 -12.986 -5.342 -4.431 -99.200 -91.000 TYR 50 0.840 -1.765 -5.561 7.297 -99.200 -91.000 PHE 58 1.000 6.752 7.134 6.209 -99.200 -91.000 TYR 69 0.840 -8.222 -2.669 -0.280 -99.200 -91.000 HIS 80 0.900 -31.072 -5.917 4.166 -99.200 -91.000 HIS 81 0.900 -24.589 -9.386 0.214 -99.200 -91.000 HIS 82 0.900 -24.046 -2.299 -3.695 -99.200 -91.000 HIS 83 0.900 -26.182 -1.503 4.568 -99.200 -91.000 HIS 84 0.900 -30.639 4.590 -1.466 -99.200 -91.000 HIS 85 0.900 -31.724 -2.972 -5.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA16 MET 1 HA -0.01 0.03 0.18 -0.75 4.52 3.97 2kvzA16 MET 1 HB2 -0.01 -0.15 0.12 -0.04 2.15 2.07 2kvzA16 MET 1 HB3 -0.02 0.04 -0.02 -0.04 2.03 1.98 2kvzA16 MET 1 HG2 -0.01 0.03 0.03 -0.04 2.63 2.64 2kvzA16 MET 1 HG3 0.00 0.00 0.04 -0.04 2.56 2.56 2kvzA16 MET 1 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 2kvzA16 ASP 2 H -0.01 0.17 0.08 -0.55 8.40 8.09 2kvzA16 ASP 2 HA -0.13 0.06 0.37 -0.75 4.63 4.17 2kvzA16 ASP 2 HB2 -0.35 0.05 0.01 -0.04 2.71 2.38 2kvzA16 ASP 2 HB3 -0.10 0.02 0.13 -0.04 2.70 2.70 2kvzA16 PHE 3 H 0.14 0.13 -0.09 -0.55 8.34 7.96 2kvzA16 PHE 3 HA -0.02 0.17 0.67 -0.75 4.62 4.68 2kvzA16 PHE 3 HB2 -0.02 -0.01 0.06 -0.04 3.15 3.14 2kvzA16 PHE 3 HB3 -0.02 0.05 0.15 -0.04 3.06 3.20 2kvzA16 PHE 3 HD2 -0.01 0.01 0.01 -0.04 7.28 7.24 2kvzA16 PHE 3 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.31 2kvzA16 PHE 3 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.25 2kvzA16 GLY 4 H 0.01 0.36 -0.95 -0.55 8.43 7.29 2kvzA16 GLY 4 HA2 0.02 0.04 0.46 -0.51 4.01 4.02 2kvzA16 GLY 4 HA3 -0.00 0.05 0.20 -0.51 4.01 3.74 2kvzA16 LYS 5 H -0.03 0.14 -0.16 -0.55 8.42 7.82 2kvzA16 LYS 5 HA -0.04 -0.00 0.34 -0.75 4.32 3.87 2kvzA16 LYS 5 HB2 -0.02 0.18 0.11 -0.04 1.87 2.10 2kvzA16 LYS 5 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 2kvzA16 LYS 5 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.31 2kvzA16 LYS 5 HG3 0.06 0.16 -0.66 -0.04 1.46 0.99 2kvzA16 LYS 5 HD2 0.10 -0.05 -0.05 -0.04 1.69 1.65 2kvzA16 LYS 5 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 2kvzA16 LYS 5 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2kvzA16 LYS 5 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2kvzA16 PRO 6 HA -0.03 0.10 0.26 -0.51 4.44 4.26 2kvzA16 PRO 6 HB2 0.00 -0.04 0.03 -0.04 2.28 2.23 2kvzA16 PRO 6 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 2kvzA16 PRO 6 HG2 -0.03 0.05 -0.03 -0.04 2.03 1.98 2kvzA16 PRO 6 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 2kvzA16 PRO 6 HD2 -0.05 0.11 0.15 -0.04 3.68 3.85 2kvzA16 PRO 6 HD3 -0.05 0.09 0.18 -0.04 3.65 3.83 2kvzA16 ASN 7 H 0.02 0.08 0.06 -0.55 8.53 8.14 2kvzA16 ASN 7 HA 0.08 0.13 0.32 -0.75 4.76 4.53 2kvzA16 ASN 7 HB2 -0.12 0.27 0.14 -0.04 2.88 3.13 2kvzA16 ASN 7 HB3 -0.08 -0.11 0.01 -0.04 2.79 2.57 2kvzA16 ASN 7 HD21 -0.05 0.59 -0.01 -0.04 7.03 7.52 2kvzA16 ASN 7 HD22 0.13 -0.18 -0.20 -0.04 7.74 7.45 2kvzA16 GLN 8 H 0.03 0.10 -0.06 -0.55 8.47 7.99 2kvzA16 GLN 8 HA 0.03 0.25 0.80 -0.75 4.36 4.69 2kvzA16 GLN 8 HB2 -0.09 -0.07 0.10 -0.04 2.15 2.05 2kvzA16 GLN 8 HB3 -0.18 -0.02 -0.05 -0.04 2.02 1.73 2kvzA16 GLN 8 HG2 -0.09 0.11 -0.28 -0.04 2.40 2.09 2kvzA16 GLN 8 HG3 -0.08 -0.08 -0.40 -0.04 2.39 1.79 2kvzA16 GLN 8 HE21 -0.10 0.04 -0.02 -0.04 6.97 6.85 2kvzA16 GLN 8 HE22 -0.15 -0.06 0.04 -0.04 7.69 7.47 2kvzA16 VAL 9 H 0.13 0.77 0.09 -0.55 8.24 8.68 2kvzA16 VAL 9 HA 0.05 0.06 0.84 -0.75 4.13 4.33 2kvzA16 VAL 9 HB -0.02 0.03 0.16 -0.04 2.12 2.25 2kvzA16 VAL 9 HG13 -0.18 -0.03 -0.23 -0.04 0.97 0.49 2kvzA16 VAL 9 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 2kvzA16 THR 10 H 0.04 0.83 0.35 -0.55 8.28 8.94 2kvzA16 THR 10 HA -0.09 0.18 0.65 -0.75 4.39 4.37 2kvzA16 THR 10 HB -0.00 -0.09 0.22 -0.04 4.32 4.41 2kvzA16 THR 10 HG23 -0.11 -0.01 -0.17 -0.04 1.22 0.89 2kvzA16 VAL 11 H -0.14 0.81 0.37 -0.55 8.24 8.72 2kvzA16 VAL 11 HA -0.17 0.17 1.01 -0.75 4.13 4.38 2kvzA16 VAL 11 HB -0.13 -0.00 0.25 -0.04 2.12 2.20 2kvzA16 VAL 11 HG13 -0.49 -0.01 -0.10 -0.04 0.97 0.33 2kvzA16 VAL 11 HG23 -0.09 0.00 -0.04 -0.04 0.95 0.78 2kvzA16 ASN 12 H -0.18 0.67 0.28 -0.55 8.53 8.75 2kvzA16 ASN 12 HA -0.07 0.13 0.84 -0.75 4.76 4.90 2kvzA16 ASN 12 HB2 -0.08 -0.05 0.11 -0.04 2.88 2.81 2kvzA16 ASN 12 HB3 -0.04 -0.00 -0.09 -0.04 2.79 2.61 2kvzA16 ASN 12 HD21 -0.04 -0.04 -0.13 -0.04 7.03 6.78 2kvzA16 ASN 12 HD22 -0.03 0.03 -0.11 -0.04 7.74 7.59 2kvzA16 TYR 13 H 0.13 0.28 0.10 -0.55 8.29 8.25 2kvzA16 TYR 13 HA -0.03 0.24 0.85 -0.75 4.56 4.86 2kvzA16 TYR 13 HB2 0.08 -0.01 0.19 -0.04 3.06 3.28 2kvzA16 TYR 13 HB3 0.22 -0.01 0.02 -0.04 2.98 3.17 2kvzA16 TYR 13 HD2 0.21 0.05 -0.06 -0.04 7.15 7.31 2kvzA16 TYR 13 HE2 0.11 -0.01 -0.00 -0.04 6.85 6.90 2kvzA16 LEU 14 H -0.05 0.80 0.19 -0.55 8.37 8.76 2kvzA16 LEU 14 HA 0.08 0.20 0.57 -0.75 4.35 4.45 2kvzA16 LEU 14 HB2 -0.04 0.03 -0.13 -0.04 1.64 1.46 2kvzA16 LEU 14 HB3 0.01 -0.21 -0.23 -0.04 1.64 1.17 2kvzA16 LEU 14 HG -0.03 0.06 -0.37 -0.04 1.64 1.26 2kvzA16 LEU 14 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.73 2kvzA16 LEU 14 HD23 0.02 0.04 -0.54 -0.04 0.89 0.37 2kvzA16 ASP 15 H 0.11 0.76 0.26 -0.55 8.40 8.98 2kvzA16 ASP 15 HA 0.34 0.10 0.31 -0.75 4.63 4.62 2kvzA16 ASP 15 HB2 0.27 0.07 0.08 -0.04 2.71 3.08 2kvzA16 ASP 15 HB3 0.12 0.12 0.23 -0.04 2.70 3.13 2kvzA16 GLU 16 H 0.02 -0.15 0.02 -0.55 8.60 7.94 2kvzA16 GLU 16 HA -0.05 0.36 0.40 -0.75 4.29 4.24 2kvzA16 GLU 16 HB2 -0.26 0.26 -0.04 -0.04 2.09 2.00 2kvzA16 GLU 16 HB3 -0.11 -0.08 -0.10 -0.04 1.99 1.66 2kvzA16 GLU 16 HG2 -0.07 0.17 0.26 -0.04 2.34 2.66 2kvzA16 GLU 16 HG3 -0.14 -0.23 0.22 -0.04 2.34 2.15 2kvzA16 ASN 17 H -0.00 0.10 0.12 -0.55 8.53 8.21 2kvzA16 ASN 17 HA -0.01 0.27 0.66 -0.75 4.76 4.93 2kvzA16 ASN 17 HB2 0.02 -0.07 0.11 -0.04 2.88 2.90 2kvzA16 ASN 17 HB3 0.01 0.09 0.19 -0.04 2.79 3.03 2kvzA16 ASN 17 HD21 0.01 -0.10 0.03 -0.04 7.03 6.94 2kvzA16 ASN 17 HD22 0.00 0.07 -0.02 -0.04 7.74 7.75 2kvzA16 ASN 18 H -0.00 0.05 -0.82 -0.55 8.53 7.22 2kvzA16 ASN 18 HA 0.00 0.03 0.13 -0.75 4.76 4.17 2kvzA16 ASN 18 HB2 0.00 0.27 0.02 -0.04 2.88 3.13 2kvzA16 ASN 18 HB3 0.00 -0.02 0.15 -0.04 2.79 2.89 2kvzA16 ASN 18 HD21 -0.00 0.03 -0.09 -0.04 7.03 6.92 2kvzA16 ASN 18 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.66 2kvzA16 THR 19 H 0.03 -0.17 -0.49 -0.55 8.28 7.10 2kvzA16 THR 19 HA 0.03 0.21 0.67 -0.75 4.39 4.54 2kvzA16 THR 19 HB 0.06 -0.12 0.03 -0.04 4.32 4.25 2kvzA16 THR 19 HG23 0.04 0.05 -0.11 -0.04 1.22 1.16 2kvzA16 SER 20 H 0.04 0.22 0.11 -0.55 8.46 8.27 2kvzA16 SER 20 HA 0.09 0.26 0.63 -0.75 4.49 4.72 2kvzA16 SER 20 HB2 0.03 -0.00 0.03 -0.04 3.95 3.97 2kvzA16 SER 20 HB3 0.04 0.00 0.15 -0.04 3.93 4.08 2kvzA16 ILE 21 H 0.13 0.44 0.34 -0.55 8.25 8.62 2kvzA16 ILE 21 HA 0.06 0.15 0.64 -0.75 4.18 4.27 2kvzA16 ILE 21 HB 0.06 -0.00 0.07 -0.04 1.89 1.98 2kvzA16 ILE 21 HG12 0.21 0.05 0.02 -0.04 1.49 1.73 2kvzA16 ILE 21 HG13 0.12 0.04 -0.21 -0.04 1.21 1.12 2kvzA16 ILE 21 HG23 0.12 0.01 -0.07 -0.04 0.93 0.94 2kvzA16 ILE 21 HD13 0.21 -0.02 -0.08 -0.04 0.88 0.95 2kvzA16 ALA 22 H 0.12 0.17 0.01 -0.55 8.40 8.16 2kvzA16 ALA 22 HA 0.01 0.25 0.88 -0.75 4.34 4.72 2kvzA16 ALA 22 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 2kvzA16 PRO 23 HA 0.02 -0.02 0.35 -0.51 4.44 4.29 2kvzA16 PRO 23 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 2kvzA16 PRO 23 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2kvzA16 PRO 23 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2kvzA16 PRO 23 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2kvzA16 PRO 23 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 2kvzA16 PRO 23 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 2kvzA16 SER 24 H 0.01 0.05 0.22 -0.55 8.46 8.18 2kvzA16 SER 24 HA 0.01 0.20 0.63 -0.75 4.49 4.57 2kvzA16 SER 24 HB2 -0.13 -0.04 0.11 -0.04 3.95 3.85 2kvzA16 SER 24 HB3 -0.16 0.02 -0.07 -0.04 3.93 3.67 2kvzA16 LEU 25 H -0.03 0.33 0.39 -0.55 8.37 8.51 2kvzA16 LEU 25 HA -0.13 0.19 0.93 -0.75 4.35 4.59 2kvzA16 LEU 25 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 2kvzA16 LEU 25 HB3 0.06 0.08 0.02 -0.04 1.64 1.77 2kvzA16 LEU 25 HG 0.15 0.02 0.17 -0.04 1.64 1.94 2kvzA16 LEU 25 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 2kvzA16 LEU 25 HD23 0.24 0.01 -0.02 -0.04 0.89 1.07 2kvzA16 TYR 26 H 0.05 0.16 0.12 -0.55 8.29 8.07 2kvzA16 TYR 26 HA 0.01 0.41 0.96 -0.75 4.56 5.18 2kvzA16 TYR 26 HB2 0.01 -0.02 0.15 -0.04 3.06 3.16 2kvzA16 TYR 26 HB3 0.00 0.02 -0.07 -0.04 2.98 2.88 2kvzA16 TYR 26 HD2 0.01 0.02 -0.23 -0.04 7.15 6.91 2kvzA16 TYR 26 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.71 2kvzA16 LEU 27 H 0.06 0.57 0.26 -0.55 8.37 8.72 2kvzA16 LEU 27 HA 0.09 0.05 0.68 -0.75 4.35 4.42 2kvzA16 LEU 27 HB2 0.01 0.00 0.08 -0.04 1.64 1.70 2kvzA16 LEU 27 HB3 -0.01 -0.07 0.15 -0.04 1.64 1.68 2kvzA16 LEU 27 HG 0.40 0.02 -0.25 -0.04 1.64 1.77 2kvzA16 LEU 27 HD13 0.15 0.00 0.05 -0.04 0.93 1.09 2kvzA16 LEU 27 HD23 -0.29 -0.03 -0.13 -0.04 0.89 0.40 2kvzA16 SER 28 H 0.01 0.17 0.28 -0.55 8.46 8.38 2kvzA16 SER 28 HA -0.24 0.31 1.02 -0.75 4.49 4.82 2kvzA16 SER 28 HB2 -0.03 -0.01 -0.04 -0.04 3.95 3.83 2kvzA16 SER 28 HB3 -0.09 -0.10 0.07 -0.04 3.93 3.78 2kvzA16 GLY 29 H -0.63 0.43 0.25 -0.55 8.43 7.93 2kvzA16 GLY 29 HA2 -0.35 0.07 0.41 -0.51 4.01 3.62 2kvzA16 GLY 29 HA3 -1.11 0.01 0.37 -0.51 4.01 2.77 2kvzA16 LEU 30 H -0.11 0.11 0.14 -0.55 8.37 7.96 2kvzA16 LEU 30 HA -0.02 0.20 0.77 -0.75 4.35 4.55 2kvzA16 LEU 30 HB2 0.05 0.00 0.03 -0.04 1.64 1.68 2kvzA16 LEU 30 HB3 0.06 0.02 0.09 -0.04 1.64 1.77 2kvzA16 LEU 30 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 2kvzA16 LEU 30 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 2kvzA16 LEU 30 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.76 2kvzA16 PHE 31 H 0.19 0.12 0.12 -0.55 8.34 8.22 2kvzA16 PHE 31 HA 0.11 0.16 0.38 -0.75 4.62 4.51 2kvzA16 PHE 31 HB2 0.02 0.00 0.08 -0.04 3.15 3.21 2kvzA16 PHE 31 HB3 0.03 -0.00 0.10 -0.04 3.06 3.15 2kvzA16 PHE 31 HD2 0.04 -0.03 -0.08 -0.04 7.28 7.17 2kvzA16 PHE 31 HE2 0.03 -0.09 0.04 -0.04 7.38 7.32 2kvzA16 PHE 31 HZ 0.02 -0.00 0.02 -0.04 7.32 7.32 2kvzA16 ASN 32 H -0.55 0.69 0.29 -0.55 8.53 8.42 2kvzA16 ASN 32 HA -0.33 -0.01 0.27 -0.75 4.76 3.94 2kvzA16 ASN 32 HB2 -0.33 -0.06 -0.17 -0.04 2.88 2.28 2kvzA16 ASN 32 HB3 -0.03 0.22 0.11 -0.04 2.79 3.06 2kvzA16 ASN 32 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 2kvzA16 ASN 32 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 2kvzA16 GLU 33 H 0.11 0.30 -0.30 -0.55 8.60 8.16 2kvzA16 GLU 33 HA 0.07 0.13 0.74 -0.75 4.29 4.47 2kvzA16 GLU 33 HB2 0.14 -0.01 -0.05 -0.04 2.09 2.12 2kvzA16 GLU 33 HB3 0.44 0.13 0.15 -0.04 1.99 2.68 2kvzA16 GLU 33 HG2 0.35 0.04 -0.37 -0.04 2.34 2.33 2kvzA16 GLU 33 HG3 0.14 0.03 -0.01 -0.04 2.34 2.46 2kvzA16 ALA 34 H 0.01 0.17 0.17 -0.55 8.40 8.20 2kvzA16 ALA 34 HA -0.21 0.18 0.72 -0.75 4.34 4.28 2kvzA16 ALA 34 HB3 -0.10 0.00 0.09 -0.04 1.41 1.36 2kvzA16 TYR 35 H -0.64 0.33 0.31 -0.55 8.29 7.73 2kvzA16 TYR 35 HA -0.01 0.16 0.71 -0.75 4.56 4.67 2kvzA16 TYR 35 HB2 -0.14 -0.00 -0.01 -0.04 3.06 2.87 2kvzA16 TYR 35 HB3 -0.64 0.02 -0.09 -0.04 2.98 2.22 2kvzA16 TYR 35 HD2 -0.69 -0.00 -0.27 -0.04 7.15 6.15 2kvzA16 TYR 35 HE2 -0.30 -0.02 -0.38 -0.04 6.85 6.10 2kvzA16 ASN 36 H 0.16 0.23 0.13 -0.55 8.53 8.51 2kvzA16 ASN 36 HA -0.03 0.15 0.82 -0.75 4.76 4.95 2kvzA16 ASN 36 HB2 0.01 0.03 -0.11 -0.04 2.88 2.77 2kvzA16 ASN 36 HB3 0.05 -0.01 0.02 -0.04 2.79 2.82 2kvzA16 ASN 36 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 2kvzA16 ASN 36 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.67 2kvzA16 VAL 37 H 0.01 0.12 0.07 -0.55 8.24 7.89 2kvzA16 VAL 37 HA 0.05 0.14 0.42 -0.75 4.13 3.99 2kvzA16 VAL 37 HB -0.05 0.08 -0.05 -0.04 2.12 2.05 2kvzA16 VAL 37 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 2kvzA16 VAL 37 HG23 -0.06 -0.02 -0.01 -0.04 0.95 0.81 2kvzA16 PRO 38 HA 0.11 0.04 0.50 -0.51 4.44 4.58 2kvzA16 PRO 38 HB2 0.19 0.03 -0.04 -0.04 2.28 2.42 2kvzA16 PRO 38 HB3 0.11 0.04 0.10 -0.04 2.02 2.22 2kvzA16 PRO 38 HG2 0.16 -0.00 0.11 -0.04 2.03 2.25 2kvzA16 PRO 38 HG3 0.11 0.05 0.08 -0.04 2.03 2.23 2kvzA16 PRO 38 HD2 0.02 0.01 0.21 -0.04 3.68 3.89 2kvzA16 PRO 38 HD3 0.08 0.30 0.29 -0.04 3.65 4.28 2kvzA16 MET 39 H 0.14 0.16 0.19 -0.55 8.47 8.42 2kvzA16 MET 39 HA 0.44 0.17 0.85 -0.75 4.52 5.22 2kvzA16 MET 39 HB2 0.16 -0.01 0.02 -0.04 2.15 2.29 2kvzA16 MET 39 HB3 0.31 -0.01 -0.03 -0.04 2.03 2.27 2kvzA16 MET 39 HG2 0.20 -0.00 -0.20 -0.04 2.63 2.59 2kvzA16 MET 39 HG3 0.14 0.19 -0.15 -0.04 2.56 2.70 2kvzA16 MET 39 HE3 0.17 0.00 -0.05 -0.04 2.10 2.18 2kvzA16 LYS 40 H 0.42 0.21 0.12 -0.55 8.42 8.61 2kvzA16 LYS 40 HA -0.01 0.19 0.86 -0.75 4.32 4.61 2kvzA16 LYS 40 HB2 -0.14 -0.02 -0.02 -0.04 1.87 1.65 2kvzA16 LYS 40 HB3 -0.14 0.01 -0.08 -0.04 1.79 1.54 2kvzA16 LYS 40 HG2 -0.07 0.08 -0.18 -0.04 1.46 1.25 2kvzA16 LYS 40 HG3 -0.12 -0.01 -0.38 -0.04 1.46 0.92 2kvzA16 LYS 40 HD2 -0.62 -0.02 -0.10 -0.04 1.69 0.91 2kvzA16 LYS 40 HD3 -0.22 -0.00 -0.08 -0.04 1.68 1.34 2kvzA16 LYS 40 HE2 -0.42 0.03 -0.12 -0.04 2.99 2.44 2kvzA16 LYS 40 HE3 -0.26 0.01 -0.06 -0.04 2.99 2.64 2kvzA16 LYS 41 H -0.08 0.21 0.05 -0.55 8.42 8.04 2kvzA16 LYS 41 HA -0.21 0.21 0.90 -0.75 4.32 4.47 2kvzA16 LYS 41 HB2 -0.05 0.04 0.05 -0.04 1.87 1.87 2kvzA16 LYS 41 HB3 -0.07 -0.01 0.22 -0.04 1.79 1.89 2kvzA16 LYS 41 HG2 -0.08 -0.16 -0.07 -0.04 1.46 1.11 2kvzA16 LYS 41 HG3 -0.06 0.25 0.06 -0.04 1.46 1.67 2kvzA16 LYS 41 HD2 -0.02 0.05 0.01 -0.04 1.69 1.69 2kvzA16 LYS 41 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 2kvzA16 LYS 41 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.88 2kvzA16 LYS 41 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2kvzA16 ILE 42 H -0.31 0.32 -0.02 -0.55 8.25 7.68 2kvzA16 ILE 42 HA -0.19 0.15 0.80 -0.75 4.18 4.19 2kvzA16 ILE 42 HB -0.23 0.02 0.04 -0.04 1.89 1.68 2kvzA16 ILE 42 HG12 -0.15 0.05 -0.18 -0.04 1.49 1.16 2kvzA16 ILE 42 HG13 -0.20 -0.06 -0.35 -0.04 1.21 0.55 2kvzA16 ILE 42 HG23 -0.19 0.02 -0.13 -0.04 0.93 0.59 2kvzA16 ILE 42 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.65 2kvzA16 LYS 43 H -0.19 0.23 0.16 -0.55 8.42 8.06 2kvzA16 LYS 43 HA -0.14 0.05 0.29 -0.75 4.32 3.77 2kvzA16 LYS 43 HB2 -0.87 0.15 -0.24 -0.04 1.87 0.87 2kvzA16 LYS 43 HB3 -0.25 0.02 0.15 -0.04 1.79 1.67 2kvzA16 LYS 43 HG2 -0.13 0.03 0.02 -0.04 1.46 1.34 2kvzA16 LYS 43 HG3 -0.24 -0.08 -0.17 -0.04 1.46 0.94 2kvzA16 LYS 43 HD2 -0.19 -0.01 -0.09 -0.04 1.69 1.36 2kvzA16 LYS 43 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 2kvzA16 LYS 43 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.85 2kvzA16 LYS 43 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 2kvzA16 GLY 44 H -0.15 0.04 -0.42 -0.55 8.43 7.35 2kvzA16 GLY 44 HA2 -0.04 0.04 0.24 -0.51 4.01 3.74 2kvzA16 GLY 44 HA3 0.00 0.09 0.53 -0.51 4.01 4.12 2kvzA16 TYR 45 H -0.06 -0.00 -0.24 -0.55 8.29 7.44 2kvzA16 TYR 45 HA -0.00 0.19 0.91 -0.75 4.56 4.91 2kvzA16 TYR 45 HB2 -0.22 -0.11 0.09 -0.04 3.06 2.78 2kvzA16 TYR 45 HB3 -0.02 -0.09 0.02 -0.04 2.98 2.85 2kvzA16 TYR 45 HD2 0.03 0.00 -0.16 -0.04 7.15 6.98 2kvzA16 TYR 45 HE2 0.04 -0.08 -0.03 -0.04 6.85 6.75 2kvzA16 THR 46 H 0.12 0.66 0.31 -0.55 8.28 8.82 2kvzA16 THR 46 HA 0.09 0.07 0.62 -0.75 4.39 4.42 2kvzA16 THR 46 HB 0.07 0.05 0.02 -0.04 4.32 4.42 2kvzA16 THR 46 HG23 0.06 0.04 -0.05 -0.04 1.22 1.23 2kvzA16 LEU 47 H 0.20 0.11 0.06 -0.55 8.37 8.20 2kvzA16 LEU 47 HA 0.32 -0.03 0.35 -0.75 4.35 4.24 2kvzA16 LEU 47 HB2 0.27 -0.03 0.04 -0.04 1.64 1.88 2kvzA16 LEU 47 HB3 0.10 0.03 0.03 -0.04 1.64 1.76 2kvzA16 LEU 47 HG -0.03 0.04 -0.40 -0.04 1.64 1.21 2kvzA16 LEU 47 HD13 -0.04 0.03 -0.20 -0.04 0.93 0.68 2kvzA16 LEU 47 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.84 2kvzA16 LEU 48 H 0.04 0.36 0.36 -0.55 8.37 8.58 2kvzA16 LEU 48 HA -0.01 0.08 0.60 -0.75 4.35 4.27 2kvzA16 LEU 48 HB2 -0.02 0.04 -0.17 -0.04 1.64 1.45 2kvzA16 LEU 48 HB3 -0.04 0.10 0.13 -0.04 1.64 1.79 2kvzA16 LEU 48 HG -0.04 0.01 -0.19 -0.04 1.64 1.37 2kvzA16 LEU 48 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.87 2kvzA16 LEU 48 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 2kvzA16 LYS 49 H -0.07 0.31 0.09 -0.55 8.42 8.20 2kvzA16 LYS 49 HA -0.29 -0.04 0.36 -0.75 4.32 3.60 2kvzA16 LYS 49 HB2 -0.12 0.28 0.12 -0.04 1.87 2.11 2kvzA16 LYS 49 HB3 -0.09 -0.08 -0.18 -0.04 1.79 1.40 2kvzA16 LYS 49 HG2 -0.16 0.40 -0.15 -0.04 1.46 1.52 2kvzA16 LYS 49 HG3 -0.25 -0.08 0.08 -0.04 1.46 1.17 2kvzA16 LYS 49 HD2 -0.08 -0.04 0.00 -0.04 1.69 1.53 2kvzA16 LYS 49 HD3 -0.06 -0.06 -0.07 -0.04 1.68 1.45 2kvzA16 LYS 49 HE2 -0.09 -0.04 0.02 -0.04 2.99 2.84 2kvzA16 LYS 49 HE3 -0.05 -0.09 0.01 -0.04 2.99 2.82 2kvzA16 TYR 50 H -0.79 0.11 0.07 -0.55 8.29 7.12 2kvzA16 TYR 50 HA -0.06 0.28 0.99 -0.75 4.56 5.01 2kvzA16 TYR 50 HB2 -0.04 -0.11 0.01 -0.04 3.06 2.87 2kvzA16 TYR 50 HB3 -0.07 0.03 0.03 -0.04 2.98 2.93 2kvzA16 TYR 50 HD2 -0.03 -0.05 -0.38 -0.04 7.15 6.65 2kvzA16 TYR 50 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.83 2kvzA16 ASP 51 H 0.13 0.11 0.12 -0.55 8.40 8.20 2kvzA16 ASP 51 HA 0.03 0.09 0.26 -0.75 4.63 4.25 2kvzA16 ASP 51 HB2 0.05 -0.07 0.18 -0.04 2.71 2.82 2kvzA16 ASP 51 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 2kvzA16 SER 52 H 0.17 -0.02 -0.21 -0.55 8.46 7.85 2kvzA16 SER 52 HA 0.06 0.25 0.78 -0.75 4.49 4.83 2kvzA16 SER 52 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 2kvzA16 SER 52 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 2kvzA16 GLU 53 H 0.07 0.23 0.18 -0.55 8.60 8.52 2kvzA16 GLU 53 HA 0.44 0.21 0.64 -0.75 4.29 4.83 2kvzA16 GLU 53 HB2 0.02 0.04 0.02 -0.04 2.09 2.12 2kvzA16 GLU 53 HB3 0.02 -0.13 0.13 -0.04 1.99 1.97 2kvzA16 GLU 53 HG2 0.14 0.11 0.09 -0.04 2.34 2.63 2kvzA16 GLU 53 HG3 0.07 0.00 -0.33 -0.04 2.34 2.04 2kvzA16 ILE 54 H -0.17 0.22 0.10 -0.55 8.25 7.85 2kvzA16 ILE 54 HA -0.24 0.21 0.76 -0.75 4.18 4.16 2kvzA16 ILE 54 HB -0.24 0.02 0.16 -0.04 1.89 1.79 2kvzA16 ILE 54 HG12 -0.25 -0.04 0.06 -0.04 1.49 1.22 2kvzA16 ILE 54 HG13 -0.19 0.07 -0.10 -0.04 1.21 0.96 2kvzA16 ILE 54 HG23 -0.92 0.00 -0.12 -0.04 0.93 -0.15 2kvzA16 ILE 54 HD13 -0.14 -0.02 0.03 -0.04 0.88 0.70 2kvzA16 LEU 55 H -0.13 0.01 -0.34 -0.55 8.37 7.38 2kvzA16 LEU 55 HA -0.23 0.18 0.62 -0.75 4.35 4.17 2kvzA16 LEU 55 HB2 -0.08 -0.01 0.17 -0.04 1.64 1.67 2kvzA16 LEU 55 HB3 -0.10 0.05 0.08 -0.04 1.64 1.63 2kvzA16 LEU 55 HG -0.06 -0.16 0.04 -0.04 1.64 1.42 2kvzA16 LEU 55 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2kvzA16 LEU 55 HD23 -0.08 0.03 -0.04 -0.04 0.89 0.76 2kvzA16 GLY 56 H -0.54 0.50 0.19 -0.55 8.43 8.03 2kvzA16 GLY 56 HA2 -0.18 0.13 0.62 -0.51 4.01 4.07 2kvzA16 GLY 56 HA3 -0.21 0.02 0.18 -0.51 4.01 3.50 2kvzA16 VAL 57 H -0.11 0.17 0.11 -0.55 8.24 7.85 2kvzA16 VAL 57 HA -0.17 0.30 0.88 -0.75 4.13 4.38 2kvzA16 VAL 57 HB -0.10 -0.11 -0.34 -0.04 2.12 1.53 2kvzA16 VAL 57 HG13 -0.12 0.00 -0.37 -0.04 0.97 0.44 2kvzA16 VAL 57 HG23 -0.16 -0.00 -0.12 -0.04 0.95 0.63 2kvzA16 PHE 58 H 0.10 0.60 0.20 -0.55 8.34 8.69 2kvzA16 PHE 58 HA 0.04 0.04 0.48 -0.75 4.62 4.43 2kvzA16 PHE 58 HB2 0.02 0.26 0.15 -0.04 3.15 3.54 2kvzA16 PHE 58 HB3 0.03 0.01 -0.18 -0.04 3.06 2.88 2kvzA16 PHE 58 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 2kvzA16 PHE 58 HE2 -0.06 0.09 -0.28 -0.04 7.38 7.09 2kvzA16 PHE 58 HZ -0.05 0.00 -0.28 -0.04 7.32 6.95 2kvzA16 THR 59 H 0.17 0.24 0.23 -0.55 8.28 8.37 2kvzA16 THR 59 HA 0.23 0.15 0.84 -0.75 4.39 4.86 2kvzA16 THR 59 HB 0.17 -0.15 0.17 -0.04 4.32 4.47 2kvzA16 THR 59 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 2kvzA16 GLU 60 H 0.28 0.17 0.15 -0.55 8.60 8.66 2kvzA16 GLU 60 HA 0.10 0.05 0.46 -0.75 4.29 4.15 2kvzA16 GLU 60 HB2 0.07 0.01 0.06 -0.04 2.09 2.19 2kvzA16 GLU 60 HB3 0.03 0.05 0.14 -0.04 1.99 2.16 2kvzA16 GLU 60 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 2kvzA16 GLU 60 HG3 0.09 -0.07 0.07 -0.04 2.34 2.39 2kvzA16 SER 61 H 0.10 -0.08 -0.43 -0.55 8.46 7.51 2kvzA16 SER 61 HA 0.04 0.22 0.73 -0.75 4.49 4.72 2kvzA16 SER 61 HB2 0.05 -0.06 -0.00 -0.04 3.95 3.91 2kvzA16 SER 61 HB3 0.04 0.10 -0.05 -0.04 3.93 3.98 2kvzA16 PRO 62 HA 0.05 0.15 0.50 -0.51 4.44 4.63 2kvzA16 PRO 62 HB2 0.04 -0.04 0.16 -0.04 2.28 2.40 2kvzA16 PRO 62 HB3 0.04 0.12 0.13 -0.04 2.02 2.27 2kvzA16 PRO 62 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2kvzA16 PRO 62 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2kvzA16 PRO 62 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 2kvzA16 PRO 62 HD3 0.03 0.27 0.32 -0.04 3.65 4.22 2kvzA16 GLN 63 H 0.03 0.18 0.25 -0.55 8.47 8.39 2kvzA16 GLN 63 HA 0.01 0.11 0.61 -0.75 4.36 4.33 2kvzA16 GLN 63 HB2 -0.05 -0.05 0.09 -0.04 2.15 2.10 2kvzA16 GLN 63 HB3 -0.02 -0.01 -0.04 -0.04 2.02 1.90 2kvzA16 GLN 63 HG2 0.02 -0.02 -0.05 -0.04 2.40 2.31 2kvzA16 GLN 63 HG3 0.03 0.24 -0.00 -0.04 2.39 2.61 2kvzA16 GLN 63 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 2kvzA16 GLN 63 HE22 0.07 0.13 -0.01 -0.04 7.69 7.83 2kvzA16 THR 64 H -0.01 0.18 0.13 -0.55 8.28 8.03 2kvzA16 THR 64 HA -0.02 0.28 1.05 -0.75 4.39 4.94 2kvzA16 THR 64 HB -0.01 -0.04 0.19 -0.04 4.32 4.42 2kvzA16 THR 64 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.06 2kvzA16 ILE 65 H -0.07 0.79 0.19 -0.55 8.25 8.62 2kvzA16 ILE 65 HA -0.06 0.12 0.95 -0.75 4.18 4.44 2kvzA16 ILE 65 HB -0.13 0.01 0.15 -0.04 1.89 1.88 2kvzA16 ILE 65 HG12 -0.05 0.03 -0.17 -0.04 1.49 1.25 2kvzA16 ILE 65 HG13 -0.09 -0.03 -0.30 -0.04 1.21 0.76 2kvzA16 ILE 65 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.59 2kvzA16 ILE 65 HD13 -0.09 0.00 -0.13 -0.04 0.88 0.62 2kvzA16 ASN 66 H -0.05 0.22 0.07 -0.55 8.53 8.23 2kvzA16 ASN 66 HA -0.10 0.15 0.80 -0.75 4.76 4.86 2kvzA16 ASN 66 HB2 -0.03 -0.03 0.22 -0.04 2.88 3.00 2kvzA16 ASN 66 HB3 -0.04 0.02 0.01 -0.04 2.79 2.74 2kvzA16 ASN 66 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 2kvzA16 ASN 66 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.69 2kvzA16 ILE 67 H -0.20 0.60 0.26 -0.55 8.25 8.36 2kvzA16 ILE 67 HA -0.13 0.03 0.63 -0.75 4.18 3.96 2kvzA16 ILE 67 HB -0.43 0.03 0.19 -0.04 1.89 1.64 2kvzA16 ILE 67 HG12 -0.26 0.06 -0.09 -0.04 1.49 1.16 2kvzA16 ILE 67 HG13 -0.29 0.08 -0.08 -0.04 1.21 0.88 2kvzA16 ILE 67 HG23 -0.47 -0.01 -0.14 -0.04 0.93 0.27 2kvzA16 ILE 67 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.59 2kvzA16 ILE 68 H -0.12 0.30 0.14 -0.55 8.25 8.03 2kvzA16 ILE 68 HA -0.13 0.09 0.74 -0.75 4.18 4.12 2kvzA16 ILE 68 HB -0.06 0.15 0.23 -0.04 1.89 2.17 2kvzA16 ILE 68 HG12 -0.04 -0.11 -0.14 -0.04 1.49 1.15 2kvzA16 ILE 68 HG13 -0.06 0.05 -0.23 -0.04 1.21 0.93 2kvzA16 ILE 68 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 2kvzA16 ILE 68 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 2kvzA16 TYR 69 H -0.05 0.75 0.19 -0.55 8.29 8.62 2kvzA16 TYR 69 HA 0.02 -0.13 0.68 -0.75 4.56 4.38 2kvzA16 TYR 69 HB2 0.08 0.20 0.13 -0.04 3.06 3.43 2kvzA16 TYR 69 HB3 0.09 -0.15 0.02 -0.04 2.98 2.90 2kvzA16 TYR 69 HD2 0.17 -0.02 -0.18 -0.04 7.15 7.08 2kvzA16 TYR 69 HE2 0.27 -0.06 -0.05 -0.04 6.85 6.97 2kvzA16 GLN 70 H 0.09 0.24 0.17 -0.55 8.47 8.43 2kvzA16 GLN 70 HA -0.15 0.05 0.88 -0.75 4.36 4.38 2kvzA16 GLN 70 HB2 -0.02 -0.02 -0.09 -0.04 2.15 1.97 2kvzA16 GLN 70 HB3 0.00 0.15 0.03 -0.04 2.02 2.16 2kvzA16 GLN 70 HG2 -0.04 0.18 -0.30 -0.04 2.40 2.20 2kvzA16 GLN 70 HG3 -0.05 -0.06 0.06 -0.04 2.39 2.30 2kvzA16 GLN 70 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 2kvzA16 GLN 70 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 2kvzA16 LYS 71 H -0.32 0.11 0.13 -0.55 8.42 7.79 2kvzA16 LYS 71 HA -0.09 0.12 0.72 -0.75 4.32 4.31 2kvzA16 LYS 71 HB2 -0.19 0.01 0.12 -0.04 1.87 1.77 2kvzA16 LYS 71 HB3 -0.07 0.01 0.15 -0.04 1.79 1.84 2kvzA16 LYS 71 HG2 0.05 -0.26 -0.07 -0.04 1.46 1.14 2kvzA16 LYS 71 HG3 0.24 0.12 0.08 -0.04 1.46 1.86 2kvzA16 LYS 71 HD2 0.11 -0.00 0.02 -0.04 1.69 1.77 2kvzA16 LYS 71 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2kvzA16 LYS 71 HE2 0.04 -0.02 0.02 -0.04 2.99 2.98 2kvzA16 LYS 71 HE3 0.11 0.06 0.02 -0.04 2.99 3.14 2kvzA16 LYS 72 H 0.12 0.33 0.27 -0.55 8.42 8.59 2kvzA16 LYS 72 HA 0.03 0.10 0.23 -0.75 4.32 3.92 2kvzA16 LYS 72 HB2 0.08 0.01 0.05 -0.04 1.87 1.97 2kvzA16 LYS 72 HB3 0.07 -0.02 0.08 -0.04 1.79 1.88 2kvzA16 LYS 72 HG2 0.07 -0.03 -0.03 -0.04 1.46 1.43 2kvzA16 LYS 72 HG3 0.12 0.27 0.17 -0.04 1.46 1.98 2kvzA16 LYS 72 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.63 2kvzA16 LYS 72 HD3 0.07 -0.02 -0.25 -0.04 1.68 1.44 2kvzA16 LYS 72 HE2 0.08 0.13 -0.02 -0.04 2.99 3.14 2kvzA16 LYS 72 HE3 0.10 -0.05 0.01 -0.04 2.99 3.01 2kvzA16 ALA 73 H 0.02 -0.09 -0.83 -0.55 8.40 6.96 2kvzA16 ALA 73 HA -0.02 -0.01 0.24 -0.75 4.34 3.79 2kvzA16 ALA 73 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 2kvzA16 PRO 74 HA -0.68 0.10 0.31 -0.51 4.44 3.66 2kvzA16 PRO 74 HB2 -0.23 -0.01 0.12 -0.04 2.28 2.12 2kvzA16 PRO 74 HB3 -0.57 0.01 0.01 -0.04 2.02 1.42 2kvzA16 PRO 74 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 2kvzA16 PRO 74 HG3 -0.06 0.08 -0.01 -0.04 2.03 2.00 2kvzA16 PRO 74 HD2 -0.05 0.09 0.08 -0.04 3.68 3.76 2kvzA16 PRO 74 HD3 -0.01 -0.01 0.07 -0.04 3.65 3.66 2kvzA16 GLU 75 H -0.13 0.30 0.35 -0.55 8.60 8.58 2kvzA16 GLU 75 HA -0.03 0.06 0.60 -0.75 4.29 4.17 2kvzA16 GLU 75 HB2 0.08 -0.00 0.16 -0.04 2.09 2.28 2kvzA16 GLU 75 HB3 0.03 -0.14 0.11 -0.04 1.99 1.95 2kvzA16 GLU 75 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2kvzA16 GLU 75 HG3 0.01 0.32 0.19 -0.04 2.34 2.81 2kvzA16 GLN 76 H 0.01 0.14 0.20 -0.55 8.47 8.28 2kvzA16 GLN 76 HA 0.06 0.24 0.48 -0.75 4.36 4.39 2kvzA16 GLN 76 HB2 0.01 -0.03 0.07 -0.04 2.15 2.15 2kvzA16 GLN 76 HB3 0.00 0.01 0.12 -0.04 2.02 2.12 2kvzA16 GLN 76 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.40 2kvzA16 GLN 76 HG3 -0.01 -0.00 0.10 -0.04 2.39 2.43 2kvzA16 GLN 76 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 2kvzA16 GLN 76 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2kvzA16 ALA 77 H 0.04 -0.04 -0.21 -0.55 8.40 7.64 2kvzA16 ALA 77 HA 0.02 0.10 0.55 -0.75 4.34 4.25 2kvzA16 ALA 77 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 2kvzA16 LEU 78 H 0.12 0.15 -0.45 -0.55 8.37 7.64 2kvzA16 LEU 78 HA 0.01 0.14 0.84 -0.75 4.35 4.60 2kvzA16 LEU 78 HB2 0.21 0.05 0.04 -0.04 1.64 1.90 2kvzA16 LEU 78 HB3 -0.07 0.07 0.05 -0.04 1.64 1.65 2kvzA16 LEU 78 HG 0.06 -0.11 -0.17 -0.04 1.64 1.38 2kvzA16 LEU 78 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 2kvzA16 LEU 78 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 2kvzA16 GLU 79 H -0.07 0.13 0.10 -0.55 8.60 8.21 2kvzA16 GLU 79 HA -0.14 0.22 0.87 -0.75 4.29 4.48 2kvzA16 GLU 79 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 2kvzA16 GLU 79 HB3 -0.39 -0.11 0.14 -0.04 1.99 1.59 2kvzA16 GLU 79 HG2 -0.09 0.08 -0.11 -0.04 2.34 2.18 2kvzA16 GLU 79 HG3 -0.04 0.02 -0.26 -0.04 2.34 2.03 2kvzA16 HIS 80 H -0.36 0.16 0.10 -0.55 8.41 7.77 2kvzA16 HIS 80 HA -0.19 0.11 0.15 -0.75 4.63 3.95 2kvzA16 HIS 80 HB2 -0.23 0.20 -0.22 -0.04 3.26 2.97 2kvzA16 HIS 80 HB3 -0.38 -0.01 0.07 -0.04 3.20 2.83 2kvzA16 HIS 80 HD2 -0.04 0.04 0.02 -0.04 6.97 6.94 2kvzA16 HIS 80 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 2kvzA16 HIS 81 H -0.13 0.04 -0.29 -0.55 8.41 7.48 2kvzA16 HIS 81 HA -0.01 0.18 0.55 -0.75 4.63 4.60 2kvzA16 HIS 81 HB2 0.10 -0.05 -0.05 -0.04 3.26 3.23 2kvzA16 HIS 81 HB3 0.10 0.03 -0.02 -0.04 3.20 3.26 2kvzA16 HIS 81 HD2 -0.01 -0.04 -0.15 -0.04 6.97 6.72 2kvzA16 HIS 81 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.66 2kvzA16 HIS 82 H 0.19 0.04 -0.15 -0.55 8.41 7.94 2kvzA16 HIS 82 HA 0.08 0.18 0.69 -0.75 4.63 4.82 2kvzA16 HIS 82 HB2 0.09 -0.04 0.01 -0.04 3.26 3.28 2kvzA16 HIS 82 HB3 0.10 0.09 -0.18 -0.04 3.20 3.16 2kvzA16 HIS 82 HD2 0.08 -0.07 -0.41 -0.04 6.97 6.53 2kvzA16 HIS 82 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2kvzA16 HIS 83 H 0.17 0.22 -0.08 -0.55 8.41 8.18 2kvzA16 HIS 83 HA 0.15 0.07 0.31 -0.75 4.63 4.40 2kvzA16 HIS 83 HB2 0.07 -0.02 0.08 -0.04 3.26 3.35 2kvzA16 HIS 83 HB3 0.09 0.01 -0.01 -0.04 3.20 3.25 2kvzA16 HIS 83 HD2 0.04 -0.04 0.01 -0.04 6.97 6.94 2kvzA16 HIS 83 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 2kvzA16 HIS 84 H 0.27 0.08 -0.24 -0.55 8.41 7.96 2kvzA16 HIS 84 HA 0.11 0.17 0.93 -0.75 4.63 5.09 2kvzA16 HIS 84 HB2 0.08 -0.02 -0.00 -0.04 3.26 3.28 2kvzA16 HIS 84 HB3 0.08 0.01 0.15 -0.04 3.20 3.40 2kvzA16 HIS 84 HD2 0.02 0.08 -0.13 -0.04 6.97 6.89 2kvzA16 HIS 84 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2kvzA16 HIS 85 H 0.02 0.24 -0.10 -0.55 8.41 8.02 2kvzA16 HIS 85 HA 0.03 0.16 0.47 -0.75 4.63 4.54 2kvzA16 HIS 85 HB2 -0.03 0.07 -0.01 -0.04 3.26 3.24 2kvzA16 HIS 85 HB3 -0.07 0.01 0.07 -0.04 3.20 3.16 2kvzA16 HIS 85 HD2 -0.05 -0.00 0.02 -0.04 6.97 6.89 2kvzA16 HIS 85 HE1 -0.05 0.00 0.01 -0.04 7.75 7.66