============================================================================= 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 18.358 13.462 -1.654 -99.200 -91.000 TYR 13 0.840 -5.005 1.473 -1.803 -99.200 -91.000 TYR 26 0.840 4.694 6.259 -5.905 -99.200 -91.000 PHE 31 1.000 16.239 5.056 9.529 -99.200 -91.000 TYR 35 0.840 4.308 4.337 7.643 -99.200 -91.000 TYR 45 0.840 -13.116 -4.018 -4.462 -99.200 -91.000 TYR 50 0.840 -1.590 -6.417 6.985 -99.200 -91.000 PHE 58 1.000 7.244 7.601 6.386 -99.200 -91.000 TYR 69 0.840 -8.602 -3.512 0.417 -99.200 -91.000 HIS 80 0.900 -29.900 -17.412 -12.885 -99.200 -91.000 HIS 81 0.900 -27.885 -9.852 -9.156 -99.200 -91.000 HIS 82 0.900 -34.078 -10.209 -15.374 -99.200 -91.000 HIS 83 0.900 -28.812 -2.246 -13.709 -99.200 -91.000 HIS 84 0.900 -23.530 -10.057 -14.770 -99.200 -91.000 HIS 85 0.900 -24.177 -4.605 -10.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA14 MET 1 HA -0.01 -0.12 0.20 -0.75 4.52 3.83 2kvzA14 MET 1 HB2 -0.01 -0.04 -0.07 -0.04 2.15 2.00 2kvzA14 MET 1 HB3 0.02 0.20 -0.05 -0.04 2.03 2.15 2kvzA14 MET 1 HG2 0.01 -0.04 0.04 -0.04 2.63 2.60 2kvzA14 MET 1 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.52 2kvzA14 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.05 2kvzA14 ASP 2 H -0.02 0.08 0.08 -0.55 8.40 7.99 2kvzA14 ASP 2 HA -0.18 0.10 0.49 -0.75 4.63 4.29 2kvzA14 ASP 2 HB2 0.04 -0.04 0.11 -0.04 2.71 2.77 2kvzA14 ASP 2 HB3 -0.21 0.00 0.02 -0.04 2.70 2.47 2kvzA14 PHE 3 H 0.09 0.10 -0.05 -0.55 8.34 7.93 2kvzA14 PHE 3 HA -0.02 0.22 0.71 -0.75 4.62 4.77 2kvzA14 PHE 3 HB2 -0.02 -0.00 -0.14 -0.04 3.15 2.94 2kvzA14 PHE 3 HB3 -0.02 -0.09 -0.06 -0.04 3.06 2.85 2kvzA14 PHE 3 HD2 -0.02 -0.06 -0.05 -0.04 7.28 7.10 2kvzA14 PHE 3 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 2kvzA14 PHE 3 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 2kvzA14 GLY 4 H 0.14 0.15 0.07 -0.55 8.43 8.25 2kvzA14 GLY 4 HA2 0.04 0.16 0.50 -0.51 4.01 4.20 2kvzA14 GLY 4 HA3 0.04 0.01 0.30 -0.51 4.01 3.85 2kvzA14 LYS 5 H 0.10 0.02 -0.22 -0.55 8.42 7.76 2kvzA14 LYS 5 HA 0.02 0.30 0.86 -0.75 4.32 4.74 2kvzA14 LYS 5 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 2kvzA14 LYS 5 HB3 -0.02 0.01 -0.15 -0.04 1.79 1.59 2kvzA14 LYS 5 HG2 -0.00 -0.09 0.03 -0.04 1.46 1.36 2kvzA14 LYS 5 HG3 -0.06 0.03 0.15 -0.04 1.46 1.53 2kvzA14 LYS 5 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.48 2kvzA14 LYS 5 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.54 2kvzA14 LYS 5 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 2kvzA14 LYS 5 HE3 -0.11 0.01 0.03 -0.04 2.99 2.88 2kvzA14 PRO 6 HA -0.04 0.10 0.45 -0.51 4.44 4.44 2kvzA14 PRO 6 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 2kvzA14 PRO 6 HB3 0.06 -0.01 0.01 -0.04 2.02 2.04 2kvzA14 PRO 6 HG2 0.04 -0.07 -0.02 -0.04 2.03 1.93 2kvzA14 PRO 6 HG3 0.04 0.07 0.00 -0.04 2.03 2.10 2kvzA14 PRO 6 HD2 0.03 0.20 0.22 -0.04 3.68 4.09 2kvzA14 PRO 6 HD3 0.04 0.25 -0.15 -0.04 3.65 3.75 2kvzA14 ASN 7 H 0.01 0.32 -0.25 -0.55 8.53 8.06 2kvzA14 ASN 7 HA 0.08 0.47 0.21 -0.75 4.76 4.77 2kvzA14 ASN 7 HB2 -0.12 0.30 0.03 -0.04 2.88 3.04 2kvzA14 ASN 7 HB3 -0.03 -0.15 -0.12 -0.04 2.79 2.45 2kvzA14 ASN 7 HD21 -0.10 0.31 0.05 -0.04 7.03 7.24 2kvzA14 ASN 7 HD22 -0.03 -0.10 -0.05 -0.04 7.74 7.51 2kvzA14 GLN 8 H 0.05 0.07 -0.28 -0.55 8.47 7.76 2kvzA14 GLN 8 HA 0.06 0.17 0.54 -0.75 4.36 4.37 2kvzA14 GLN 8 HB2 0.08 -0.06 0.04 -0.04 2.15 2.16 2kvzA14 GLN 8 HB3 0.16 0.01 -0.18 -0.04 2.02 1.97 2kvzA14 GLN 8 HG2 0.04 0.04 -0.15 -0.04 2.40 2.28 2kvzA14 GLN 8 HG3 0.02 0.00 -0.24 -0.04 2.39 2.13 2kvzA14 GLN 8 HE21 -0.06 0.03 -0.06 -0.04 6.97 6.84 2kvzA14 GLN 8 HE22 -0.10 -0.01 -0.04 -0.04 7.69 7.50 2kvzA14 VAL 9 H 0.11 0.79 0.30 -0.55 8.24 8.89 2kvzA14 VAL 9 HA -0.01 0.12 1.03 -0.75 4.13 4.52 2kvzA14 VAL 9 HB -0.10 0.12 0.28 -0.04 2.12 2.38 2kvzA14 VAL 9 HG13 -0.24 -0.02 -0.15 -0.04 0.97 0.52 2kvzA14 VAL 9 HG23 -0.27 -0.00 -0.01 -0.04 0.95 0.63 2kvzA14 THR 10 H -0.03 0.97 0.31 -0.55 8.28 8.98 2kvzA14 THR 10 HA -0.18 0.23 0.88 -0.75 4.39 4.57 2kvzA14 THR 10 HB -0.06 -0.08 0.12 -0.04 4.32 4.26 2kvzA14 THR 10 HG23 -0.29 -0.00 -0.22 -0.04 1.22 0.66 2kvzA14 VAL 11 H -0.16 0.78 0.27 -0.55 8.24 8.58 2kvzA14 VAL 11 HA -0.17 0.14 0.91 -0.75 4.13 4.25 2kvzA14 VAL 11 HB -0.14 0.00 0.24 -0.04 2.12 2.18 2kvzA14 VAL 11 HG13 -0.47 -0.00 -0.15 -0.04 0.97 0.31 2kvzA14 VAL 11 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.75 2kvzA14 ASN 12 H -0.18 0.74 0.35 -0.55 8.53 8.89 2kvzA14 ASN 12 HA -0.08 0.14 0.90 -0.75 4.76 4.97 2kvzA14 ASN 12 HB2 -0.08 0.01 -0.11 -0.04 2.88 2.66 2kvzA14 ASN 12 HB3 -0.06 -0.06 0.08 -0.04 2.79 2.71 2kvzA14 ASN 12 HD21 -0.03 -0.01 -0.09 -0.04 7.03 6.87 2kvzA14 ASN 12 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 2kvzA14 TYR 13 H 0.16 0.25 0.09 -0.55 8.29 8.24 2kvzA14 TYR 13 HA 0.10 0.25 0.85 -0.75 4.56 5.00 2kvzA14 TYR 13 HB2 -0.01 -0.11 0.22 -0.04 3.06 3.12 2kvzA14 TYR 13 HB3 0.02 0.01 0.01 -0.04 2.98 2.97 2kvzA14 TYR 13 HD2 0.11 0.02 -0.04 -0.04 7.15 7.20 2kvzA14 TYR 13 HE2 0.05 0.08 0.03 -0.04 6.85 6.96 2kvzA14 LEU 14 H 0.10 0.95 0.37 -0.55 8.37 9.25 2kvzA14 LEU 14 HA 0.03 0.19 0.46 -0.75 4.35 4.28 2kvzA14 LEU 14 HB2 0.02 -0.02 -0.09 -0.04 1.64 1.50 2kvzA14 LEU 14 HB3 0.01 -0.15 -0.27 -0.04 1.64 1.20 2kvzA14 LEU 14 HG 0.00 0.07 -0.31 -0.04 1.64 1.36 2kvzA14 LEU 14 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 2kvzA14 LEU 14 HD23 0.01 0.07 -0.42 -0.04 0.89 0.51 2kvzA14 ASP 15 H -0.01 0.73 0.12 -0.55 8.40 8.69 2kvzA14 ASP 15 HA -0.09 0.18 0.90 -0.75 4.63 4.87 2kvzA14 ASP 15 HB2 -0.23 0.01 0.03 -0.04 2.71 2.48 2kvzA14 ASP 15 HB3 -0.07 0.07 0.23 -0.04 2.70 2.90 2kvzA14 GLU 16 H 0.01 0.64 0.20 -0.55 8.60 8.90 2kvzA14 GLU 16 HA 0.01 0.08 0.42 -0.75 4.29 4.05 2kvzA14 GLU 16 HB2 0.03 -0.12 0.11 -0.04 2.09 2.06 2kvzA14 GLU 16 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 2kvzA14 GLU 16 HG2 0.02 0.05 -0.11 -0.04 2.34 2.25 2kvzA14 GLU 16 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 2kvzA14 ASN 17 H 0.00 0.53 0.56 -0.55 8.53 9.08 2kvzA14 ASN 17 HA 0.00 0.12 0.43 -0.75 4.76 4.56 2kvzA14 ASN 17 HB2 0.01 0.03 0.16 -0.04 2.88 3.04 2kvzA14 ASN 17 HB3 0.01 0.02 0.20 -0.04 2.79 2.97 2kvzA14 ASN 17 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2kvzA14 ASN 17 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 2kvzA14 ASN 18 H 0.00 0.12 -1.40 -0.55 8.53 6.71 2kvzA14 ASN 18 HA 0.00 -0.04 0.01 -0.75 4.76 3.98 2kvzA14 ASN 18 HB2 0.00 0.24 -0.08 -0.04 2.88 3.00 2kvzA14 ASN 18 HB3 0.00 -0.04 0.11 -0.04 2.79 2.82 2kvzA14 ASN 18 HD21 -0.00 0.02 -0.11 -0.04 7.03 6.90 2kvzA14 ASN 18 HD22 -0.01 -0.01 -0.08 -0.04 7.74 7.60 2kvzA14 THR 19 H -0.00 0.11 -0.46 -0.55 8.28 7.39 2kvzA14 THR 19 HA 0.01 0.16 0.72 -0.75 4.39 4.53 2kvzA14 THR 19 HB -0.00 -0.02 0.10 -0.04 4.32 4.35 2kvzA14 THR 19 HG23 0.01 0.03 -0.13 -0.04 1.22 1.08 2kvzA14 SER 20 H 0.01 0.19 0.12 -0.55 8.46 8.23 2kvzA14 SER 20 HA 0.03 0.30 0.60 -0.75 4.49 4.67 2kvzA14 SER 20 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2kvzA14 SER 20 HB3 0.04 0.12 0.04 -0.04 3.93 4.09 2kvzA14 ILE 21 H 0.02 0.43 0.38 -0.55 8.25 8.52 2kvzA14 ILE 21 HA -0.00 0.16 0.79 -0.75 4.18 4.37 2kvzA14 ILE 21 HB -0.03 -0.02 0.07 -0.04 1.89 1.86 2kvzA14 ILE 21 HG12 -0.07 0.07 0.00 -0.04 1.49 1.45 2kvzA14 ILE 21 HG13 -0.08 0.02 -0.12 -0.04 1.21 0.99 2kvzA14 ILE 21 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.82 2kvzA14 ILE 21 HD13 -0.37 -0.02 -0.11 -0.04 0.88 0.34 2kvzA14 ALA 22 H 0.04 0.12 0.13 -0.55 8.40 8.15 2kvzA14 ALA 22 HA -0.05 0.23 0.94 -0.75 4.34 4.70 2kvzA14 ALA 22 HB3 -0.21 -0.01 0.04 -0.04 1.41 1.19 2kvzA14 PRO 23 HA 0.04 0.02 0.40 -0.51 4.44 4.39 2kvzA14 PRO 23 HB2 0.04 0.05 -0.08 -0.04 2.28 2.25 2kvzA14 PRO 23 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 2kvzA14 PRO 23 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 2kvzA14 PRO 23 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2kvzA14 PRO 23 HD2 -0.06 0.10 0.18 -0.04 3.68 3.86 2kvzA14 PRO 23 HD3 -0.03 0.17 0.22 -0.04 3.65 3.97 2kvzA14 SER 24 H 0.03 0.08 0.15 -0.55 8.46 8.17 2kvzA14 SER 24 HA -0.07 0.14 0.54 -0.75 4.49 4.35 2kvzA14 SER 24 HB2 -0.07 -0.00 0.10 -0.04 3.95 3.94 2kvzA14 SER 24 HB3 -0.14 -0.03 0.12 -0.04 3.93 3.84 2kvzA14 LEU 25 H -0.08 0.59 0.33 -0.55 8.37 8.66 2kvzA14 LEU 25 HA 0.03 0.09 0.71 -0.75 4.35 4.42 2kvzA14 LEU 25 HB2 0.18 0.07 0.09 -0.04 1.64 1.94 2kvzA14 LEU 25 HB3 0.00 -0.03 0.29 -0.04 1.64 1.86 2kvzA14 LEU 25 HG 0.04 -0.03 -0.25 -0.04 1.64 1.36 2kvzA14 LEU 25 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.95 2kvzA14 LEU 25 HD23 0.11 -0.00 0.00 -0.04 0.89 0.96 2kvzA14 TYR 26 H 0.14 0.23 0.16 -0.55 8.29 8.27 2kvzA14 TYR 26 HA 0.01 0.19 0.78 -0.75 4.56 4.79 2kvzA14 TYR 26 HB2 0.02 -0.01 0.18 -0.04 3.06 3.21 2kvzA14 TYR 26 HB3 0.01 -0.01 -0.04 -0.04 2.98 2.90 2kvzA14 TYR 26 HD2 0.02 0.03 -0.05 -0.04 7.15 7.10 2kvzA14 TYR 26 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 2kvzA14 LEU 27 H 0.06 0.98 0.36 -0.55 8.37 9.23 2kvzA14 LEU 27 HA 0.09 0.13 0.92 -0.75 4.35 4.74 2kvzA14 LEU 27 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 2kvzA14 LEU 27 HB3 -0.04 -0.03 0.24 -0.04 1.64 1.77 2kvzA14 LEU 27 HG 0.30 -0.04 -0.17 -0.04 1.64 1.69 2kvzA14 LEU 27 HD13 0.15 0.00 -0.00 -0.04 0.93 1.04 2kvzA14 LEU 27 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 2kvzA14 SER 28 H 0.04 0.23 0.11 -0.55 8.46 8.29 2kvzA14 SER 28 HA -0.09 0.28 0.95 -0.75 4.49 4.88 2kvzA14 SER 28 HB2 -0.10 0.12 -0.00 -0.04 3.95 3.93 2kvzA14 SER 28 HB3 -0.01 -0.06 -0.05 -0.04 3.93 3.76 2kvzA14 GLY 29 H -0.67 0.47 0.22 -0.55 8.43 7.91 2kvzA14 GLY 29 HA2 -0.49 0.14 0.71 -0.51 4.01 3.87 2kvzA14 GLY 29 HA3 -1.88 -0.03 0.30 -0.51 4.01 1.90 2kvzA14 LEU 30 H -0.40 0.13 0.13 -0.55 8.37 7.69 2kvzA14 LEU 30 HA -0.10 0.25 0.89 -0.75 4.35 4.64 2kvzA14 LEU 30 HB2 -0.00 -0.00 0.02 -0.04 1.64 1.61 2kvzA14 LEU 30 HB3 0.01 -0.01 0.07 -0.04 1.64 1.67 2kvzA14 LEU 30 HG -0.11 -0.04 -0.16 -0.04 1.64 1.29 2kvzA14 LEU 30 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2kvzA14 LEU 30 HD23 -0.09 0.05 -0.07 -0.04 0.89 0.74 2kvzA14 PHE 31 H 0.16 0.13 0.10 -0.55 8.34 8.18 2kvzA14 PHE 31 HA 0.09 0.11 0.18 -0.75 4.62 4.25 2kvzA14 PHE 31 HB2 0.00 0.01 0.09 -0.04 3.15 3.21 2kvzA14 PHE 31 HB3 0.01 -0.00 0.14 -0.04 3.06 3.17 2kvzA14 PHE 31 HD2 0.04 0.03 -0.02 -0.04 7.28 7.28 2kvzA14 PHE 31 HE2 0.03 -0.05 0.02 -0.04 7.38 7.34 2kvzA14 PHE 31 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 2kvzA14 ASN 32 H -0.01 0.66 0.33 -0.55 8.53 8.96 2kvzA14 ASN 32 HA -0.15 -0.06 0.36 -0.75 4.76 4.15 2kvzA14 ASN 32 HB2 -0.50 0.15 -0.22 -0.04 2.88 2.27 2kvzA14 ASN 32 HB3 -0.24 -0.01 0.22 -0.04 2.79 2.71 2kvzA14 ASN 32 HD21 -0.65 0.03 -0.07 -0.04 7.03 6.30 2kvzA14 ASN 32 HD22 -0.58 -0.03 -0.03 -0.04 7.74 7.06 2kvzA14 GLU 33 H 0.26 0.35 -0.23 -0.55 8.60 8.43 2kvzA14 GLU 33 HA 0.09 0.11 0.69 -0.75 4.29 4.42 2kvzA14 GLU 33 HB2 0.14 -0.01 -0.09 -0.04 2.09 2.08 2kvzA14 GLU 33 HB3 0.48 -0.04 0.06 -0.04 1.99 2.45 2kvzA14 GLU 33 HG2 0.25 0.23 -0.08 -0.04 2.34 2.70 2kvzA14 GLU 33 HG3 0.11 -0.03 0.08 -0.04 2.34 2.46 2kvzA14 ALA 34 H 0.06 0.07 0.17 -0.55 8.40 8.16 2kvzA14 ALA 34 HA -0.17 0.38 0.57 -0.75 4.34 4.36 2kvzA14 ALA 34 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.41 2kvzA14 TYR 35 H -0.56 0.19 0.15 -0.55 8.29 7.52 2kvzA14 TYR 35 HA 0.01 0.15 0.80 -0.75 4.56 4.77 2kvzA14 TYR 35 HB2 -0.06 0.06 -0.04 -0.04 3.06 2.97 2kvzA14 TYR 35 HB3 -0.26 0.05 -0.28 -0.04 2.98 2.45 2kvzA14 TYR 35 HD2 -0.73 0.18 -0.45 -0.04 7.15 6.10 2kvzA14 TYR 35 HE2 -0.33 -0.02 -0.46 -0.04 6.85 5.99 2kvzA14 ASN 36 H 0.14 0.15 0.10 -0.55 8.53 8.38 2kvzA14 ASN 36 HA -0.04 0.17 0.79 -0.75 4.76 4.93 2kvzA14 ASN 36 HB2 0.06 0.00 0.05 -0.04 2.88 2.95 2kvzA14 ASN 36 HB3 0.02 0.00 -0.07 -0.04 2.79 2.71 2kvzA14 ASN 36 HD21 0.04 0.00 -0.02 -0.04 7.03 7.00 2kvzA14 ASN 36 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 2kvzA14 VAL 37 H -0.01 0.18 0.06 -0.55 8.24 7.91 2kvzA14 VAL 37 HA 0.07 0.25 0.82 -0.75 4.13 4.51 2kvzA14 VAL 37 HB -0.05 -0.03 0.14 -0.04 2.12 2.14 2kvzA14 VAL 37 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 2kvzA14 VAL 37 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 2kvzA14 PRO 38 HA 0.06 -0.01 0.41 -0.51 4.44 4.39 2kvzA14 PRO 38 HB2 0.11 0.07 0.04 -0.04 2.28 2.46 2kvzA14 PRO 38 HB3 0.06 -0.01 -0.01 -0.04 2.02 2.03 2kvzA14 PRO 38 HG2 0.08 0.05 0.03 -0.04 2.03 2.14 2kvzA14 PRO 38 HG3 0.07 0.02 -0.07 -0.04 2.03 2.01 2kvzA14 PRO 38 HD2 0.07 0.09 0.10 -0.04 3.68 3.90 2kvzA14 PRO 38 HD3 0.07 0.50 0.17 -0.04 3.65 4.35 2kvzA14 MET 39 H 0.07 0.19 0.21 -0.55 8.47 8.40 2kvzA14 MET 39 HA 0.26 0.11 0.58 -0.75 4.52 4.71 2kvzA14 MET 39 HB2 0.10 -0.13 0.16 -0.04 2.15 2.25 2kvzA14 MET 39 HB3 0.22 0.05 0.02 -0.04 2.03 2.28 2kvzA14 MET 39 HG2 0.08 -0.01 -0.04 -0.04 2.63 2.62 2kvzA14 MET 39 HG3 0.04 0.12 0.06 -0.04 2.56 2.74 2kvzA14 MET 39 HE3 -0.06 0.00 -0.01 -0.04 2.10 2.00 2kvzA14 LYS 40 H 0.08 -0.03 0.01 -0.55 8.42 7.93 2kvzA14 LYS 40 HA 0.03 -0.04 0.30 -0.75 4.32 3.86 2kvzA14 LYS 40 HB2 -0.00 0.35 0.01 -0.04 1.87 2.18 2kvzA14 LYS 40 HB3 -0.01 0.01 0.00 -0.04 1.79 1.74 2kvzA14 LYS 40 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 2kvzA14 LYS 40 HG3 0.06 -0.15 -0.46 -0.04 1.46 0.87 2kvzA14 LYS 40 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 2kvzA14 LYS 40 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.54 2kvzA14 LYS 40 HE2 0.05 -0.04 -0.08 -0.04 2.99 2.88 2kvzA14 LYS 40 HE3 0.11 0.02 -0.22 -0.04 2.99 2.86 2kvzA14 LYS 41 H -0.00 0.10 0.09 -0.55 8.42 8.05 2kvzA14 LYS 41 HA -0.00 0.07 0.67 -0.75 4.32 4.30 2kvzA14 LYS 41 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.91 2kvzA14 LYS 41 HB3 -0.02 -0.01 0.18 -0.04 1.79 1.90 2kvzA14 LYS 41 HG2 -0.04 0.11 -0.18 -0.04 1.46 1.31 2kvzA14 LYS 41 HG3 -0.02 -0.01 0.07 -0.04 1.46 1.47 2kvzA14 LYS 41 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 2kvzA14 LYS 41 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2kvzA14 LYS 41 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2kvzA14 LYS 41 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 2kvzA14 ILE 42 H -0.05 0.16 0.18 -0.55 8.25 7.99 2kvzA14 ILE 42 HA -0.07 0.21 0.77 -0.75 4.18 4.34 2kvzA14 ILE 42 HB 0.00 -0.05 -0.09 -0.04 1.89 1.71 2kvzA14 ILE 42 HG12 -0.22 0.06 -0.19 -0.04 1.49 1.10 2kvzA14 ILE 42 HG13 -0.18 0.13 -0.06 -0.04 1.21 1.05 2kvzA14 ILE 42 HG23 0.02 0.00 -0.00 -0.04 0.93 0.90 2kvzA14 ILE 42 HD13 -0.59 -0.00 -0.08 -0.04 0.88 0.16 2kvzA14 LYS 43 H -0.04 0.17 0.03 -0.55 8.42 8.03 2kvzA14 LYS 43 HA -0.15 0.07 0.41 -0.75 4.32 3.90 2kvzA14 LYS 43 HB2 -0.09 0.01 0.12 -0.04 1.87 1.87 2kvzA14 LYS 43 HB3 -0.20 0.01 0.18 -0.04 1.79 1.74 2kvzA14 LYS 43 HG2 -0.25 0.05 -0.08 -0.04 1.46 1.14 2kvzA14 LYS 43 HG3 -0.13 -0.01 0.02 -0.04 1.46 1.30 2kvzA14 LYS 43 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.60 2kvzA14 LYS 43 HD3 -0.12 0.01 0.03 -0.04 1.68 1.55 2kvzA14 LYS 43 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.87 2kvzA14 LYS 43 HE3 -0.16 0.01 -0.00 -0.04 2.99 2.80 2kvzA14 GLY 44 H -0.17 0.48 0.36 -0.55 8.43 8.55 2kvzA14 GLY 44 HA2 -0.13 0.00 0.34 -0.51 4.01 3.71 2kvzA14 GLY 44 HA3 -0.24 0.05 0.27 -0.51 4.01 3.58 2kvzA14 TYR 45 H -0.05 0.15 -0.05 -0.55 8.29 7.79 2kvzA14 TYR 45 HA 0.02 0.19 1.03 -0.75 4.56 5.05 2kvzA14 TYR 45 HB2 -0.27 -0.07 -0.14 -0.04 3.06 2.55 2kvzA14 TYR 45 HB3 -0.02 -0.02 -0.15 -0.04 2.98 2.76 2kvzA14 TYR 45 HD2 -0.10 -0.08 -0.11 -0.04 7.15 6.82 2kvzA14 TYR 45 HE2 -0.05 -0.07 -0.05 -0.04 6.85 6.64 2kvzA14 THR 46 H 0.29 0.49 0.24 -0.55 8.28 8.74 2kvzA14 THR 46 HA 0.19 0.15 0.89 -0.75 4.39 4.86 2kvzA14 THR 46 HB 0.12 0.04 0.10 -0.04 4.32 4.55 2kvzA14 THR 46 HG23 0.07 -0.00 -0.17 -0.04 1.22 1.08 2kvzA14 LEU 47 H 0.15 0.16 0.14 -0.55 8.37 8.28 2kvzA14 LEU 47 HA -0.28 0.02 0.47 -0.75 4.35 3.80 2kvzA14 LEU 47 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 2kvzA14 LEU 47 HB3 -0.01 0.02 0.09 -0.04 1.64 1.70 2kvzA14 LEU 47 HG -0.10 -0.01 -0.22 -0.04 1.64 1.26 2kvzA14 LEU 47 HD13 -0.64 0.01 -0.13 -0.04 0.93 0.12 2kvzA14 LEU 47 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 2kvzA14 LEU 48 H -0.12 0.52 0.58 -0.55 8.37 8.80 2kvzA14 LEU 48 HA -0.01 0.12 0.73 -0.75 4.35 4.44 2kvzA14 LEU 48 HB2 0.01 -0.10 -0.06 -0.04 1.64 1.45 2kvzA14 LEU 48 HB3 -0.03 0.11 -0.05 -0.04 1.64 1.62 2kvzA14 LEU 48 HG -0.03 0.02 -0.19 -0.04 1.64 1.40 2kvzA14 LEU 48 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2kvzA14 LEU 48 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 2kvzA14 LYS 49 H -0.10 0.49 0.33 -0.55 8.42 8.58 2kvzA14 LYS 49 HA -0.17 0.05 0.42 -0.75 4.32 3.86 2kvzA14 LYS 49 HB2 -0.10 0.27 -0.01 -0.04 1.87 1.99 2kvzA14 LYS 49 HB3 -0.09 -0.07 -0.16 -0.04 1.79 1.44 2kvzA14 LYS 49 HG2 -0.22 0.10 -0.00 -0.04 1.46 1.30 2kvzA14 LYS 49 HG3 -0.25 -0.01 0.16 -0.04 1.46 1.32 2kvzA14 LYS 49 HD2 -0.10 0.01 0.01 -0.04 1.69 1.56 2kvzA14 LYS 49 HD3 -0.09 -0.04 -0.08 -0.04 1.68 1.43 2kvzA14 LYS 49 HE2 -0.15 -0.01 0.05 -0.04 2.99 2.84 2kvzA14 LYS 49 HE3 -0.09 -0.04 0.00 -0.04 2.99 2.83 2kvzA14 TYR 50 H -0.55 0.23 0.22 -0.55 8.29 7.65 2kvzA14 TYR 50 HA -0.09 0.28 1.00 -0.75 4.56 5.00 2kvzA14 TYR 50 HB2 -0.08 0.01 -0.05 -0.04 3.06 2.89 2kvzA14 TYR 50 HB3 -0.12 -0.02 0.02 -0.04 2.98 2.82 2kvzA14 TYR 50 HD2 -0.07 -0.01 -0.15 -0.04 7.15 6.87 2kvzA14 TYR 50 HE2 -0.04 0.02 0.00 -0.04 6.85 6.78 2kvzA14 ASP 51 H 0.06 0.79 0.22 -0.55 8.40 8.92 2kvzA14 ASP 51 HA -0.01 0.18 1.01 -0.75 4.63 5.07 2kvzA14 ASP 51 HB2 -0.01 -0.00 0.19 -0.04 2.71 2.85 2kvzA14 ASP 51 HB3 -0.00 0.01 0.18 -0.04 2.70 2.84 2kvzA14 SER 52 H 0.14 0.36 0.04 -0.55 8.46 8.45 2kvzA14 SER 52 HA 0.04 0.09 0.29 -0.75 4.49 4.15 2kvzA14 SER 52 HB2 0.02 0.29 0.41 -0.04 3.95 4.63 2kvzA14 SER 52 HB3 0.02 -0.08 -0.18 -0.04 3.93 3.66 2kvzA14 GLU 53 H 0.03 0.23 0.06 -0.55 8.60 8.38 2kvzA14 GLU 53 HA 0.04 0.19 0.93 -0.75 4.29 4.70 2kvzA14 GLU 53 HB2 0.03 0.05 0.20 -0.04 2.09 2.33 2kvzA14 GLU 53 HB3 0.01 -0.08 0.08 -0.04 1.99 1.96 2kvzA14 GLU 53 HG2 0.02 0.06 -0.03 -0.04 2.34 2.35 2kvzA14 GLU 53 HG3 0.03 -0.02 -0.11 -0.04 2.34 2.19 2kvzA14 ILE 54 H -0.04 0.28 0.00 -0.55 8.25 7.94 2kvzA14 ILE 54 HA -0.03 0.20 0.69 -0.75 4.18 4.28 2kvzA14 ILE 54 HB -0.19 0.04 0.11 -0.04 1.89 1.82 2kvzA14 ILE 54 HG12 -0.36 -0.00 -0.01 -0.04 1.49 1.07 2kvzA14 ILE 54 HG13 -0.21 0.04 -0.10 -0.04 1.21 0.91 2kvzA14 ILE 54 HG23 -0.24 0.00 -0.20 -0.04 0.93 0.45 2kvzA14 ILE 54 HD13 -0.69 0.00 -0.03 -0.04 0.88 0.13 2kvzA14 LEU 55 H -0.08 0.05 -0.65 -0.55 8.37 7.14 2kvzA14 LEU 55 HA -0.13 0.12 0.41 -0.75 4.35 4.00 2kvzA14 LEU 55 HB2 -0.09 -0.08 0.07 -0.04 1.64 1.50 2kvzA14 LEU 55 HB3 -0.11 0.08 -0.08 -0.04 1.64 1.50 2kvzA14 LEU 55 HG -0.05 0.05 -0.01 -0.04 1.64 1.59 2kvzA14 LEU 55 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2kvzA14 LEU 55 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2kvzA14 GLY 56 H -0.27 -0.06 -0.01 -0.55 8.43 7.54 2kvzA14 GLY 56 HA2 -1.33 0.06 0.21 -0.51 4.01 2.45 2kvzA14 GLY 56 HA3 -0.44 0.20 0.79 -0.51 4.01 4.05 2kvzA14 VAL 57 H -0.13 0.02 0.07 -0.55 8.24 7.64 2kvzA14 VAL 57 HA -0.03 0.32 0.52 -0.75 4.13 4.19 2kvzA14 VAL 57 HB -0.06 0.01 -0.04 -0.04 2.12 1.99 2kvzA14 VAL 57 HG13 -0.10 0.04 -0.21 -0.04 0.97 0.66 2kvzA14 VAL 57 HG23 -0.03 -0.05 -0.01 -0.04 0.95 0.83 2kvzA14 PHE 58 H 0.21 0.32 0.09 -0.55 8.34 8.41 2kvzA14 PHE 58 HA 0.05 0.08 0.61 -0.75 4.62 4.61 2kvzA14 PHE 58 HB2 0.07 0.18 0.12 -0.04 3.15 3.48 2kvzA14 PHE 58 HB3 0.05 0.10 -0.20 -0.04 3.06 2.96 2kvzA14 PHE 58 HD2 -0.02 0.05 0.02 -0.04 7.28 7.28 2kvzA14 PHE 58 HE2 -0.07 0.12 -0.27 -0.04 7.38 7.12 2kvzA14 PHE 58 HZ -0.02 -0.00 -0.25 -0.04 7.32 7.01 2kvzA14 THR 59 H 0.18 0.18 0.12 -0.55 8.28 8.21 2kvzA14 THR 59 HA 0.30 0.09 0.77 -0.75 4.39 4.80 2kvzA14 THR 59 HB 0.13 -0.11 0.05 -0.04 4.32 4.34 2kvzA14 THR 59 HG23 0.10 0.02 -0.03 -0.04 1.22 1.28 2kvzA14 GLU 60 H 0.21 0.12 0.13 -0.55 8.60 8.51 2kvzA14 GLU 60 HA 0.04 0.08 0.35 -0.75 4.29 4.01 2kvzA14 GLU 60 HB2 -0.04 -0.02 0.12 -0.04 2.09 2.10 2kvzA14 GLU 60 HB3 -0.09 0.02 0.03 -0.04 1.99 1.92 2kvzA14 GLU 60 HG2 -0.41 0.03 0.02 -0.04 2.34 1.95 2kvzA14 GLU 60 HG3 -0.34 -0.04 0.09 -0.04 2.34 2.01 2kvzA14 SER 61 H 0.06 -0.03 -0.08 -0.55 8.46 7.87 2kvzA14 SER 61 HA 0.03 0.20 0.67 -0.75 4.49 4.63 2kvzA14 SER 61 HB2 0.04 -0.05 -0.01 -0.04 3.95 3.90 2kvzA14 SER 61 HB3 0.03 0.10 0.07 -0.04 3.93 4.09 2kvzA14 PRO 62 HA 0.06 0.20 0.43 -0.51 4.44 4.62 2kvzA14 PRO 62 HB2 0.05 -0.01 -0.00 -0.04 2.28 2.28 2kvzA14 PRO 62 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 2kvzA14 PRO 62 HG2 0.03 -0.00 0.13 -0.04 2.03 2.15 2kvzA14 PRO 62 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2kvzA14 PRO 62 HD2 0.03 0.06 0.26 -0.04 3.68 3.98 2kvzA14 PRO 62 HD3 0.04 0.17 0.24 -0.04 3.65 4.05 2kvzA14 GLN 63 H 0.05 0.65 0.34 -0.55 8.47 8.96 2kvzA14 GLN 63 HA 0.03 0.08 0.71 -0.75 4.36 4.42 2kvzA14 GLN 63 HB2 0.05 0.03 0.12 -0.04 2.15 2.30 2kvzA14 GLN 63 HB3 -0.00 -0.07 0.27 -0.04 2.02 2.18 2kvzA14 GLN 63 HG2 -0.00 -0.02 -0.24 -0.04 2.40 2.10 2kvzA14 GLN 63 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 2kvzA14 GLN 63 HE21 0.06 -0.06 0.07 -0.04 6.97 7.00 2kvzA14 GLN 63 HE22 0.09 0.20 0.14 -0.04 7.69 8.07 2kvzA14 THR 64 H 0.01 0.22 0.20 -0.55 8.28 8.16 2kvzA14 THR 64 HA -0.03 0.16 0.79 -0.75 4.39 4.56 2kvzA14 THR 64 HB -0.00 -0.01 0.20 -0.04 4.32 4.47 2kvzA14 THR 64 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.05 2kvzA14 ILE 65 H -0.06 0.89 0.32 -0.55 8.25 8.85 2kvzA14 ILE 65 HA -0.02 0.13 0.86 -0.75 4.18 4.40 2kvzA14 ILE 65 HB -0.10 0.00 0.12 -0.04 1.89 1.87 2kvzA14 ILE 65 HG12 -0.02 -0.08 -0.27 -0.04 1.49 1.08 2kvzA14 ILE 65 HG13 -0.05 0.07 -0.27 -0.04 1.21 0.91 2kvzA14 ILE 65 HG23 -0.08 -0.02 -0.30 -0.04 0.93 0.49 2kvzA14 ILE 65 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.63 2kvzA14 ASN 66 H -0.01 0.48 0.03 -0.55 8.53 8.48 2kvzA14 ASN 66 HA -0.05 0.15 0.75 -0.75 4.76 4.86 2kvzA14 ASN 66 HB2 -0.01 0.01 0.27 -0.04 2.88 3.11 2kvzA14 ASN 66 HB3 -0.02 -0.00 0.01 -0.04 2.79 2.74 2kvzA14 ASN 66 HD21 -0.01 -0.01 0.07 -0.04 7.03 7.05 2kvzA14 ASN 66 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 2kvzA14 ILE 67 H -0.09 0.71 0.33 -0.55 8.25 8.66 2kvzA14 ILE 67 HA -0.02 0.08 1.04 -0.75 4.18 4.52 2kvzA14 ILE 67 HB -0.17 0.08 0.15 -0.04 1.89 1.91 2kvzA14 ILE 67 HG12 -0.11 -0.04 -0.18 -0.04 1.49 1.12 2kvzA14 ILE 67 HG13 -0.15 0.03 -0.27 -0.04 1.21 0.78 2kvzA14 ILE 67 HG23 -0.20 -0.01 -0.17 -0.04 0.93 0.51 2kvzA14 ILE 67 HD13 -0.20 0.00 -0.14 -0.04 0.88 0.50 2kvzA14 ILE 68 H -0.08 0.69 0.40 -0.55 8.25 8.72 2kvzA14 ILE 68 HA 0.01 0.22 0.96 -0.75 4.18 4.62 2kvzA14 ILE 68 HB -0.05 0.03 0.16 -0.04 1.89 1.99 2kvzA14 ILE 68 HG12 -0.01 -0.04 -0.22 -0.04 1.49 1.18 2kvzA14 ILE 68 HG13 -0.02 -0.00 -0.27 -0.04 1.21 0.87 2kvzA14 ILE 68 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2kvzA14 ILE 68 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.71 2kvzA14 TYR 69 H 0.15 0.85 0.44 -0.55 8.29 9.17 2kvzA14 TYR 69 HA 0.03 -0.03 1.04 -0.75 4.56 4.85 2kvzA14 TYR 69 HB2 -0.18 0.02 0.04 -0.04 3.06 2.91 2kvzA14 TYR 69 HB3 0.01 0.03 -0.13 -0.04 2.98 2.86 2kvzA14 TYR 69 HD2 0.07 0.01 -0.39 -0.04 7.15 6.80 2kvzA14 TYR 69 HE2 0.19 0.02 -0.11 -0.04 6.85 6.91 2kvzA14 GLN 70 H 0.15 0.97 0.38 -0.55 8.47 9.42 2kvzA14 GLN 70 HA 0.07 0.05 0.91 -0.75 4.36 4.63 2kvzA14 GLN 70 HB2 0.05 0.00 0.06 -0.04 2.15 2.22 2kvzA14 GLN 70 HB3 0.09 0.02 0.05 -0.04 2.02 2.14 2kvzA14 GLN 70 HG2 0.07 0.07 -0.21 -0.04 2.40 2.29 2kvzA14 GLN 70 HG3 0.04 -0.03 0.06 -0.04 2.39 2.42 2kvzA14 GLN 70 HE21 0.04 0.04 -0.04 -0.04 6.97 6.96 2kvzA14 GLN 70 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2kvzA14 LYS 71 H 0.09 0.12 0.12 -0.55 8.42 8.20 2kvzA14 LYS 71 HA 0.38 0.10 0.40 -0.75 4.32 4.45 2kvzA14 LYS 71 HB2 0.10 -0.03 0.06 -0.04 1.87 1.96 2kvzA14 LYS 71 HB3 0.10 -0.02 0.17 -0.04 1.79 2.00 2kvzA14 LYS 71 HG2 0.13 0.03 -0.24 -0.04 1.46 1.34 2kvzA14 LYS 71 HG3 0.37 0.05 -0.04 -0.04 1.46 1.80 2kvzA14 LYS 71 HD2 0.08 -0.04 -0.00 -0.04 1.69 1.68 2kvzA14 LYS 71 HD3 0.08 -0.00 -0.02 -0.04 1.68 1.69 2kvzA14 LYS 71 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 2kvzA14 LYS 71 HE3 0.12 0.04 -0.03 -0.04 2.99 3.08 2kvzA14 LYS 72 H 0.19 0.28 0.31 -0.55 8.42 8.64 2kvzA14 LYS 72 HA 0.05 0.04 0.63 -0.75 4.32 4.29 2kvzA14 LYS 72 HB2 -0.04 0.26 0.27 -0.04 1.87 2.32 2kvzA14 LYS 72 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 2kvzA14 LYS 72 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 2kvzA14 LYS 72 HG3 0.09 -0.06 0.05 -0.04 1.46 1.51 2kvzA14 LYS 72 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.60 2kvzA14 LYS 72 HD3 0.05 -0.04 -0.16 -0.04 1.68 1.48 2kvzA14 LYS 72 HE2 -0.02 -0.09 -0.49 -0.04 2.99 2.35 2kvzA14 LYS 72 HE3 -0.04 0.05 -0.06 -0.04 2.99 2.91 2kvzA14 ALA 73 H 0.04 0.27 0.15 -0.55 8.40 8.31 2kvzA14 ALA 73 HA 0.02 0.13 0.49 -0.75 4.34 4.23 2kvzA14 ALA 73 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2kvzA14 PRO 74 HA 0.05 0.10 0.53 -0.51 4.44 4.60 2kvzA14 PRO 74 HB2 0.10 -0.00 0.03 -0.04 2.28 2.36 2kvzA14 PRO 74 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 2kvzA14 PRO 74 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 2kvzA14 PRO 74 HG3 -0.15 0.06 0.09 -0.04 2.03 2.00 2kvzA14 PRO 74 HD2 -0.01 0.03 0.27 -0.04 3.68 3.93 2kvzA14 PRO 74 HD3 -0.05 0.54 0.39 -0.04 3.65 4.49 2kvzA14 GLU 75 H 0.08 0.13 -0.17 -0.55 8.60 8.09 2kvzA14 GLU 75 HA 0.06 0.15 0.71 -0.75 4.29 4.46 2kvzA14 GLU 75 HB2 0.15 0.01 0.18 -0.04 2.09 2.39 2kvzA14 GLU 75 HB3 0.32 0.02 0.06 -0.04 1.99 2.34 2kvzA14 GLU 75 HG2 0.21 -0.01 0.04 -0.04 2.34 2.55 2kvzA14 GLU 75 HG3 0.13 0.15 0.07 -0.04 2.34 2.66 2kvzA14 GLN 76 H -0.14 0.35 0.11 -0.55 8.47 8.25 2kvzA14 GLN 76 HA -0.03 0.18 0.80 -0.75 4.36 4.55 2kvzA14 GLN 76 HB2 -0.10 -0.04 0.09 -0.04 2.15 2.06 2kvzA14 GLN 76 HB3 -0.06 -0.11 0.09 -0.04 2.02 1.90 2kvzA14 GLN 76 HG2 -0.01 0.06 -0.12 -0.04 2.40 2.29 2kvzA14 GLN 76 HG3 -0.01 0.12 -0.21 -0.04 2.39 2.24 2kvzA14 GLN 76 HE21 0.01 0.11 0.00 -0.04 6.97 7.05 2kvzA14 GLN 76 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 2kvzA14 ALA 77 H -0.05 0.17 0.12 -0.55 8.40 8.09 2kvzA14 ALA 77 HA -0.07 0.13 0.32 -0.75 4.34 3.96 2kvzA14 ALA 77 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2kvzA14 LEU 78 H -0.12 -0.05 -0.41 -0.55 8.37 7.25 2kvzA14 LEU 78 HA -0.16 0.09 0.43 -0.75 4.35 3.96 2kvzA14 LEU 78 HB2 -0.08 -0.01 0.06 -0.04 1.64 1.57 2kvzA14 LEU 78 HB3 -0.10 -0.07 0.08 -0.04 1.64 1.51 2kvzA14 LEU 78 HG -0.09 0.03 -0.22 -0.04 1.64 1.32 2kvzA14 LEU 78 HD13 -0.06 0.01 0.01 -0.04 0.93 0.84 2kvzA14 LEU 78 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2kvzA14 GLU 79 H -0.19 0.04 -0.11 -0.55 8.60 7.79 2kvzA14 GLU 79 HA -0.23 0.12 0.80 -0.75 4.29 4.22 2kvzA14 GLU 79 HB2 -0.06 -0.03 0.03 -0.04 2.09 1.99 2kvzA14 GLU 79 HB3 -0.12 -0.00 0.15 -0.04 1.99 1.97 2kvzA14 GLU 79 HG2 0.10 0.08 -0.32 -0.04 2.34 2.17 2kvzA14 GLU 79 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 2kvzA14 HIS 80 H -0.35 0.16 0.09 -0.55 8.41 7.77 2kvzA14 HIS 80 HA -0.19 0.10 0.39 -0.75 4.63 4.19 2kvzA14 HIS 80 HB2 -0.13 -0.05 0.07 -0.04 3.26 3.11 2kvzA14 HIS 80 HB3 -0.14 -0.00 -0.03 -0.04 3.20 2.98 2kvzA14 HIS 80 HD2 -0.11 -0.03 -0.05 -0.04 6.97 6.74 2kvzA14 HIS 80 HE1 -0.03 -0.05 0.05 -0.04 7.75 7.67 2kvzA14 HIS 81 H -0.04 0.20 0.12 -0.55 8.41 8.14 2kvzA14 HIS 81 HA -0.05 0.15 0.89 -0.75 4.63 4.86 2kvzA14 HIS 81 HB2 0.09 -0.03 0.03 -0.04 3.26 3.31 2kvzA14 HIS 81 HB3 0.06 -0.03 -0.27 -0.04 3.20 2.92 2kvzA14 HIS 81 HD2 -0.00 0.10 -0.40 -0.04 6.97 6.62 2kvzA14 HIS 81 HE1 0.08 0.15 0.04 -0.04 7.75 7.97 2kvzA14 HIS 82 H -0.01 0.21 0.09 -0.55 8.41 8.16 2kvzA14 HIS 82 HA 0.07 0.12 0.53 -0.75 4.63 4.60 2kvzA14 HIS 82 HB2 0.06 -0.02 0.09 -0.04 3.26 3.35 2kvzA14 HIS 82 HB3 0.05 0.03 0.03 -0.04 3.20 3.28 2kvzA14 HIS 82 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 2kvzA14 HIS 82 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 2kvzA14 HIS 83 H 0.19 0.04 -0.19 -0.55 8.41 7.90 2kvzA14 HIS 83 HA 0.00 0.22 0.76 -0.75 4.63 4.86 2kvzA14 HIS 83 HB2 -0.02 -0.04 0.05 -0.04 3.26 3.21 2kvzA14 HIS 83 HB3 -0.13 -0.01 0.14 -0.04 3.20 3.17 2kvzA14 HIS 83 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 2kvzA14 HIS 83 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2kvzA14 HIS 84 H 0.10 0.36 -0.52 -0.55 8.41 7.81 2kvzA14 HIS 84 HA 0.01 -0.03 0.26 -0.75 4.63 4.12 2kvzA14 HIS 84 HB2 0.03 0.25 0.08 -0.04 3.26 3.58 2kvzA14 HIS 84 HB3 -0.02 -0.02 0.07 -0.04 3.20 3.19 2kvzA14 HIS 84 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.87 2kvzA14 HIS 84 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 2kvzA14 HIS 85 H -0.00 0.12 0.08 -0.55 8.41 8.07 2kvzA14 HIS 85 HA -0.17 0.20 0.46 -0.75 4.63 4.37 2kvzA14 HIS 85 HB2 -0.05 -0.04 0.11 -0.04 3.26 3.23 2kvzA14 HIS 85 HB3 -0.08 0.02 0.07 -0.04 3.20 3.17 2kvzA14 HIS 85 HD2 -0.05 -0.00 -0.02 -0.04 6.97 6.85 2kvzA14 HIS 85 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68