============================================================================= 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 21.816 8.551 8.193 -99.200 -91.000 TYR 13 0.840 -4.552 1.463 -1.392 -99.200 -91.000 TYR 26 0.840 3.578 6.656 -6.192 -99.200 -91.000 PHE 31 1.000 16.377 7.288 8.388 -99.200 -91.000 TYR 35 0.840 4.704 3.225 7.616 -99.200 -91.000 TYR 45 0.840 -13.014 -4.079 -4.970 -99.200 -91.000 TYR 50 0.840 -2.554 -6.041 7.720 -99.200 -91.000 PHE 58 1.000 7.737 7.637 6.451 -99.200 -91.000 TYR 69 0.840 -8.534 -3.355 0.427 -99.200 -91.000 HIS 80 0.900 -10.803 -7.506 -10.977 -99.200 -91.000 HIS 81 0.900 -13.361 -12.739 -15.863 -99.200 -91.000 HIS 82 0.900 -11.063 -6.207 -19.595 -99.200 -91.000 HIS 83 0.900 -17.018 -12.184 -20.494 -99.200 -91.000 HIS 84 0.900 -14.656 -11.255 -27.264 -99.200 -91.000 HIS 85 0.900 -5.553 -7.884 -25.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA4 MET 1 HA 0.08 -0.05 0.10 -0.75 4.52 3.90 2kvzA4 MET 1 HB2 0.04 0.02 -0.04 -0.04 2.15 2.13 2kvzA4 MET 1 HB3 0.05 -0.14 0.08 -0.04 2.03 1.98 2kvzA4 MET 1 HG2 0.05 -0.00 0.04 -0.04 2.63 2.68 2kvzA4 MET 1 HG3 0.03 0.01 0.03 -0.04 2.56 2.59 2kvzA4 MET 1 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2kvzA4 ASP 2 H 0.08 0.04 0.04 -0.55 8.40 8.01 2kvzA4 ASP 2 HA 0.04 -0.04 0.32 -0.75 4.63 4.19 2kvzA4 ASP 2 HB2 0.04 0.25 0.10 -0.04 2.71 3.07 2kvzA4 ASP 2 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 2kvzA4 PHE 3 H 0.09 0.15 0.02 -0.55 8.34 8.04 2kvzA4 PHE 3 HA -0.11 0.13 0.61 -0.75 4.62 4.50 2kvzA4 PHE 3 HB2 -0.03 0.19 -0.31 -0.04 3.15 2.95 2kvzA4 PHE 3 HB3 -0.07 -0.06 -0.08 -0.04 3.06 2.80 2kvzA4 PHE 3 HD2 -0.37 0.04 -0.07 -0.04 7.28 6.84 2kvzA4 PHE 3 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.25 2kvzA4 PHE 3 HZ -0.03 -0.02 -0.00 -0.04 7.32 7.23 2kvzA4 GLY 4 H -0.88 0.17 0.08 -0.55 8.43 7.26 2kvzA4 GLY 4 HA2 -0.67 0.01 0.34 -0.51 4.01 3.18 2kvzA4 GLY 4 HA3 -0.74 0.08 0.63 -0.51 4.01 3.47 2kvzA4 LYS 5 H -0.22 0.33 0.24 -0.55 8.42 8.22 2kvzA4 LYS 5 HA -0.10 0.07 0.40 -0.75 4.32 3.93 2kvzA4 LYS 5 HB2 -0.07 0.05 0.06 -0.04 1.87 1.87 2kvzA4 LYS 5 HB3 -0.12 0.10 -0.27 -0.04 1.79 1.46 2kvzA4 LYS 5 HG2 -0.09 -0.15 -0.23 -0.04 1.46 0.95 2kvzA4 LYS 5 HG3 -0.04 0.08 -0.65 -0.04 1.46 0.82 2kvzA4 LYS 5 HD2 -0.04 0.03 -0.09 -0.04 1.69 1.55 2kvzA4 LYS 5 HD3 -0.07 -0.04 -0.12 -0.04 1.68 1.41 2kvzA4 LYS 5 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2kvzA4 LYS 5 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2kvzA4 PRO 6 HA -0.08 0.41 0.79 -0.51 4.44 5.06 2kvzA4 PRO 6 HB2 -0.04 -0.03 0.15 -0.04 2.28 2.32 2kvzA4 PRO 6 HB3 -0.06 0.03 0.08 -0.04 2.02 2.04 2kvzA4 PRO 6 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 2kvzA4 PRO 6 HG3 -0.04 0.01 0.04 -0.04 2.03 2.00 2kvzA4 PRO 6 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 2kvzA4 PRO 6 HD3 -0.06 0.08 0.11 -0.04 3.65 3.75 2kvzA4 ASN 7 H -0.05 0.45 0.23 -0.55 8.53 8.61 2kvzA4 ASN 7 HA 0.05 0.07 0.36 -0.75 4.76 4.48 2kvzA4 ASN 7 HB2 0.24 -0.02 0.01 -0.04 2.88 3.07 2kvzA4 ASN 7 HB3 0.20 0.17 -0.02 -0.04 2.79 3.09 2kvzA4 ASN 7 HD21 0.24 0.41 0.17 -0.04 7.03 7.81 2kvzA4 ASN 7 HD22 0.42 -0.18 0.03 -0.04 7.74 7.98 2kvzA4 GLN 8 H 0.08 0.23 0.12 -0.55 8.47 8.35 2kvzA4 GLN 8 HA 0.11 0.15 0.82 -0.75 4.36 4.69 2kvzA4 GLN 8 HB2 0.04 0.06 -0.11 -0.04 2.15 2.09 2kvzA4 GLN 8 HB3 0.05 -0.00 0.11 -0.04 2.02 2.14 2kvzA4 GLN 8 HG2 0.11 -0.03 -0.43 -0.04 2.40 2.01 2kvzA4 GLN 8 HG3 0.15 -0.04 -0.32 -0.04 2.39 2.14 2kvzA4 GLN 8 HE21 0.29 -0.03 -0.15 -0.04 6.97 7.04 2kvzA4 GLN 8 HE22 0.05 0.00 -0.08 -0.04 7.69 7.63 2kvzA4 VAL 9 H 0.11 0.75 0.03 -0.55 8.24 8.59 2kvzA4 VAL 9 HA -0.04 0.16 1.00 -0.75 4.13 4.50 2kvzA4 VAL 9 HB -0.28 0.04 0.19 -0.04 2.12 2.02 2kvzA4 VAL 9 HG13 -0.33 -0.03 -0.27 -0.04 0.97 0.29 2kvzA4 VAL 9 HG23 -0.38 0.01 -0.10 -0.04 0.95 0.44 2kvzA4 THR 10 H -0.01 0.86 0.24 -0.55 8.28 8.82 2kvzA4 THR 10 HA -0.04 0.15 0.68 -0.75 4.39 4.43 2kvzA4 THR 10 HB 0.00 -0.01 0.13 -0.04 4.32 4.40 2kvzA4 THR 10 HG23 -0.08 -0.01 -0.26 -0.04 1.22 0.83 2kvzA4 VAL 11 H -0.15 0.93 0.40 -0.55 8.24 8.87 2kvzA4 VAL 11 HA -0.18 0.07 0.86 -0.75 4.13 4.12 2kvzA4 VAL 11 HB -0.21 -0.05 0.31 -0.04 2.12 2.12 2kvzA4 VAL 11 HG13 -0.53 0.02 -0.07 -0.04 0.97 0.35 2kvzA4 VAL 11 HG23 -0.12 0.02 -0.00 -0.04 0.95 0.81 2kvzA4 ASN 12 H -0.18 0.44 0.10 -0.55 8.53 8.35 2kvzA4 ASN 12 HA -0.12 0.11 0.87 -0.75 4.76 4.86 2kvzA4 ASN 12 HB2 -0.07 -0.04 0.04 -0.04 2.88 2.77 2kvzA4 ASN 12 HB3 -0.04 0.03 -0.09 -0.04 2.79 2.64 2kvzA4 ASN 12 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 2kvzA4 ASN 12 HD22 -0.02 -0.00 -0.06 -0.04 7.74 7.61 2kvzA4 TYR 13 H 0.05 0.27 0.09 -0.55 8.29 8.14 2kvzA4 TYR 13 HA 0.08 0.22 0.86 -0.75 4.56 4.97 2kvzA4 TYR 13 HB2 -0.01 -0.03 0.22 -0.04 3.06 3.20 2kvzA4 TYR 13 HB3 0.07 0.02 0.08 -0.04 2.98 3.11 2kvzA4 TYR 13 HD2 0.14 0.07 -0.03 -0.04 7.15 7.29 2kvzA4 TYR 13 HE2 0.03 0.13 0.02 -0.04 6.85 6.99 2kvzA4 LEU 14 H 0.09 0.81 0.33 -0.55 8.37 9.06 2kvzA4 LEU 14 HA 0.06 0.14 0.35 -0.75 4.35 4.15 2kvzA4 LEU 14 HB2 0.02 0.00 -0.14 -0.04 1.64 1.49 2kvzA4 LEU 14 HB3 0.04 -0.13 0.03 -0.04 1.64 1.54 2kvzA4 LEU 14 HG -0.00 0.11 -0.23 -0.04 1.64 1.48 2kvzA4 LEU 14 HD13 -0.00 -0.00 -0.06 -0.04 0.93 0.83 2kvzA4 LEU 14 HD23 0.02 0.07 -0.27 -0.04 0.89 0.66 2kvzA4 ASP 15 H 0.07 0.04 0.04 -0.55 8.40 8.00 2kvzA4 ASP 15 HA 0.14 0.52 1.01 -0.75 4.63 5.55 2kvzA4 ASP 15 HB2 0.17 0.26 -0.01 -0.04 2.71 3.09 2kvzA4 ASP 15 HB3 0.14 -0.34 0.08 -0.04 2.70 2.54 2kvzA4 GLU 16 H 0.12 0.23 0.29 -0.55 8.60 8.69 2kvzA4 GLU 16 HA 0.05 0.16 0.59 -0.75 4.29 4.33 2kvzA4 GLU 16 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 2kvzA4 GLU 16 HB3 0.06 -0.05 0.17 -0.04 1.99 2.13 2kvzA4 GLU 16 HG2 0.04 0.02 -0.16 -0.04 2.34 2.20 2kvzA4 GLU 16 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 2kvzA4 ASN 17 H 0.13 0.06 -0.06 -0.55 8.53 8.11 2kvzA4 ASN 17 HA 0.06 0.22 0.63 -0.75 4.76 4.91 2kvzA4 ASN 17 HB2 0.15 -0.05 0.05 -0.04 2.88 2.98 2kvzA4 ASN 17 HB3 0.07 0.07 0.13 -0.04 2.79 3.03 2kvzA4 ASN 17 HD21 0.26 -0.10 0.07 -0.04 7.03 7.22 2kvzA4 ASN 17 HD22 0.14 0.06 0.00 -0.04 7.74 7.89 2kvzA4 ASN 18 H 0.07 0.15 -1.10 -0.55 8.53 7.09 2kvzA4 ASN 18 HA 0.04 0.04 0.29 -0.75 4.76 4.38 2kvzA4 ASN 18 HB2 0.03 0.19 -0.19 -0.04 2.88 2.86 2kvzA4 ASN 18 HB3 0.02 -0.05 0.15 -0.04 2.79 2.87 2kvzA4 ASN 18 HD21 0.03 -0.02 -0.36 -0.04 7.03 6.64 2kvzA4 ASN 18 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 2kvzA4 THR 19 H 0.06 -0.10 -0.59 -0.55 8.28 7.10 2kvzA4 THR 19 HA 0.01 0.14 0.61 -0.75 4.39 4.40 2kvzA4 THR 19 HB -0.06 -0.07 -0.05 -0.04 4.32 4.10 2kvzA4 THR 19 HG23 -0.07 0.05 -0.10 -0.04 1.22 1.06 2kvzA4 SER 20 H 0.01 0.14 0.10 -0.55 8.46 8.16 2kvzA4 SER 20 HA 0.04 0.27 0.53 -0.75 4.49 4.58 2kvzA4 SER 20 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 2kvzA4 SER 20 HB3 0.03 0.18 0.03 -0.04 3.93 4.12 2kvzA4 ILE 21 H 0.03 0.42 0.30 -0.55 8.25 8.44 2kvzA4 ILE 21 HA -0.02 0.09 0.52 -0.75 4.18 4.01 2kvzA4 ILE 21 HB -0.20 -0.07 0.01 -0.04 1.89 1.60 2kvzA4 ILE 21 HG12 0.00 0.17 -0.10 -0.04 1.49 1.52 2kvzA4 ILE 21 HG13 -0.15 -0.01 -0.18 -0.04 1.21 0.83 2kvzA4 ILE 21 HG23 0.08 0.02 -0.08 -0.04 0.93 0.92 2kvzA4 ILE 21 HD13 -0.46 -0.04 -0.11 -0.04 0.88 0.23 2kvzA4 ALA 22 H 0.03 0.27 -0.04 -0.55 8.40 8.11 2kvzA4 ALA 22 HA -0.07 0.18 0.70 -0.75 4.34 4.40 2kvzA4 ALA 22 HB3 -0.22 -0.01 -0.02 -0.04 1.41 1.13 2kvzA4 PRO 23 HA 0.01 -0.00 0.39 -0.51 4.44 4.33 2kvzA4 PRO 23 HB2 0.00 0.10 -0.07 -0.04 2.28 2.27 2kvzA4 PRO 23 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 2kvzA4 PRO 23 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 2kvzA4 PRO 23 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2kvzA4 PRO 23 HD2 -0.06 0.08 0.21 -0.04 3.68 3.86 2kvzA4 PRO 23 HD3 -0.02 0.16 0.09 -0.04 3.65 3.83 2kvzA4 SER 24 H -0.05 0.05 0.17 -0.55 8.46 8.09 2kvzA4 SER 24 HA -0.08 0.17 0.54 -0.75 4.49 4.36 2kvzA4 SER 24 HB2 -0.34 -0.00 -0.17 -0.04 3.95 3.39 2kvzA4 SER 24 HB3 -0.11 -0.02 0.04 -0.04 3.93 3.80 2kvzA4 LEU 25 H -0.14 0.70 0.40 -0.55 8.37 8.79 2kvzA4 LEU 25 HA -0.14 0.08 0.69 -0.75 4.35 4.23 2kvzA4 LEU 25 HB2 0.18 0.07 0.11 -0.04 1.64 1.96 2kvzA4 LEU 25 HB3 -0.02 -0.01 0.28 -0.04 1.64 1.85 2kvzA4 LEU 25 HG 0.02 -0.05 -0.29 -0.04 1.64 1.28 2kvzA4 LEU 25 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 2kvzA4 LEU 25 HD23 0.10 -0.00 0.02 -0.04 0.89 0.97 2kvzA4 TYR 26 H -0.05 0.21 0.15 -0.55 8.29 8.04 2kvzA4 TYR 26 HA 0.00 0.11 0.62 -0.75 4.56 4.55 2kvzA4 TYR 26 HB2 0.02 -0.00 0.22 -0.04 3.06 3.25 2kvzA4 TYR 26 HB3 0.01 0.00 -0.00 -0.04 2.98 2.95 2kvzA4 TYR 26 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 2kvzA4 TYR 26 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2kvzA4 LEU 27 H 0.03 0.73 0.24 -0.55 8.37 8.83 2kvzA4 LEU 27 HA 0.10 0.11 0.70 -0.75 4.35 4.51 2kvzA4 LEU 27 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2kvzA4 LEU 27 HB3 -0.08 0.08 0.31 -0.04 1.64 1.91 2kvzA4 LEU 27 HG 0.20 -0.04 -0.05 -0.04 1.64 1.71 2kvzA4 LEU 27 HD13 0.12 0.01 0.03 -0.04 0.93 1.05 2kvzA4 LEU 27 HD23 -0.27 -0.03 -0.07 -0.04 0.89 0.48 2kvzA4 SER 28 H 0.10 0.44 0.01 -0.55 8.46 8.47 2kvzA4 SER 28 HA 0.11 0.38 1.15 -0.75 4.49 5.37 2kvzA4 SER 28 HB2 -0.00 0.05 -0.16 -0.04 3.95 3.80 2kvzA4 SER 28 HB3 0.05 -0.09 -0.12 -0.04 3.93 3.72 2kvzA4 GLY 29 H -0.23 0.74 0.18 -0.55 8.43 8.57 2kvzA4 GLY 29 HA2 -0.17 0.06 0.46 -0.51 4.01 3.85 2kvzA4 GLY 29 HA3 -0.41 -0.07 0.38 -0.51 4.01 3.40 2kvzA4 LEU 30 H -0.66 0.08 0.10 -0.55 8.37 7.35 2kvzA4 LEU 30 HA -0.12 0.11 0.30 -0.75 4.35 3.88 2kvzA4 LEU 30 HB2 -0.11 -0.02 0.07 -0.04 1.64 1.53 2kvzA4 LEU 30 HB3 -0.01 -0.05 0.22 -0.04 1.64 1.77 2kvzA4 LEU 30 HG -0.11 -0.03 0.09 -0.04 1.64 1.54 2kvzA4 LEU 30 HD13 0.02 0.01 0.02 -0.04 0.93 0.95 2kvzA4 LEU 30 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2kvzA4 PHE 31 H 0.12 0.19 0.23 -0.55 8.34 8.32 2kvzA4 PHE 31 HA 0.13 0.20 0.87 -0.75 4.62 5.06 2kvzA4 PHE 31 HB2 0.04 0.15 0.08 -0.04 3.15 3.37 2kvzA4 PHE 31 HB3 0.07 -0.04 0.15 -0.04 3.06 3.21 2kvzA4 PHE 31 HD2 0.14 0.01 -0.10 -0.04 7.28 7.29 2kvzA4 PHE 31 HE2 0.17 -0.12 -0.00 -0.04 7.38 7.38 2kvzA4 PHE 31 HZ 0.25 -0.03 -0.00 -0.04 7.32 7.49 2kvzA4 ASN 32 H -0.53 0.71 0.25 -0.55 8.53 8.41 2kvzA4 ASN 32 HA -0.35 0.04 0.28 -0.75 4.76 3.97 2kvzA4 ASN 32 HB2 -0.62 -0.03 -0.13 -0.04 2.88 2.06 2kvzA4 ASN 32 HB3 -0.09 0.20 0.07 -0.04 2.79 2.93 2kvzA4 ASN 32 HD21 -0.00 0.03 0.02 -0.04 7.03 7.04 2kvzA4 ASN 32 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.69 2kvzA4 GLU 33 H 0.16 -0.00 -0.53 -0.55 8.60 7.68 2kvzA4 GLU 33 HA 0.07 0.21 0.81 -0.75 4.29 4.63 2kvzA4 GLU 33 HB2 0.11 0.07 -0.07 -0.04 2.09 2.17 2kvzA4 GLU 33 HB3 0.36 -0.09 -0.10 -0.04 1.99 2.12 2kvzA4 GLU 33 HG2 0.14 -0.03 -0.05 -0.04 2.34 2.35 2kvzA4 GLU 33 HG3 0.22 0.14 -0.28 -0.04 2.34 2.38 2kvzA4 ALA 34 H 0.05 0.16 0.14 -0.55 8.40 8.21 2kvzA4 ALA 34 HA -0.09 0.20 0.79 -0.75 4.34 4.48 2kvzA4 ALA 34 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 2kvzA4 TYR 35 H -0.37 0.30 0.26 -0.55 8.29 7.93 2kvzA4 TYR 35 HA 0.04 0.12 0.59 -0.75 4.56 4.56 2kvzA4 TYR 35 HB2 -0.15 0.01 0.04 -0.04 3.06 2.92 2kvzA4 TYR 35 HB3 -0.80 -0.03 -0.06 -0.04 2.98 2.06 2kvzA4 TYR 35 HD2 -0.43 -0.04 -0.32 -0.04 7.15 6.31 2kvzA4 TYR 35 HE2 -0.18 -0.02 -0.33 -0.04 6.85 6.27 2kvzA4 ASN 36 H 0.19 0.22 0.16 -0.55 8.53 8.56 2kvzA4 ASN 36 HA -0.03 0.18 0.64 -0.75 4.76 4.79 2kvzA4 ASN 36 HB2 -0.01 0.06 -0.10 -0.04 2.88 2.80 2kvzA4 ASN 36 HB3 0.05 -0.03 0.02 -0.04 2.79 2.78 2kvzA4 ASN 36 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.90 2kvzA4 ASN 36 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 2kvzA4 VAL 37 H 0.04 0.20 0.11 -0.55 8.24 8.04 2kvzA4 VAL 37 HA 0.08 0.24 0.93 -0.75 4.13 4.63 2kvzA4 VAL 37 HB 0.12 -0.01 -0.08 -0.04 2.12 2.10 2kvzA4 VAL 37 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2kvzA4 VAL 37 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 2kvzA4 PRO 38 HA 0.05 0.01 0.61 -0.51 4.44 4.61 2kvzA4 PRO 38 HB2 0.10 0.04 -0.04 -0.04 2.28 2.34 2kvzA4 PRO 38 HB3 0.05 -0.01 0.07 -0.04 2.02 2.09 2kvzA4 PRO 38 HG2 0.07 0.05 0.06 -0.04 2.03 2.17 2kvzA4 PRO 38 HG3 0.06 0.05 0.04 -0.04 2.03 2.13 2kvzA4 PRO 38 HD2 0.08 0.10 0.22 -0.04 3.68 4.05 2kvzA4 PRO 38 HD3 0.07 0.26 0.25 -0.04 3.65 4.19 2kvzA4 MET 39 H 0.07 0.06 0.15 -0.55 8.47 8.20 2kvzA4 MET 39 HA 0.22 0.16 0.49 -0.75 4.52 4.63 2kvzA4 MET 39 HB2 0.09 -0.09 0.07 -0.04 2.15 2.18 2kvzA4 MET 39 HB3 0.20 0.06 -0.05 -0.04 2.03 2.20 2kvzA4 MET 39 HG2 -0.01 0.02 -0.05 -0.04 2.63 2.55 2kvzA4 MET 39 HG3 0.01 0.04 0.01 -0.04 2.56 2.58 2kvzA4 MET 39 HE3 -0.15 0.00 -0.01 -0.04 2.10 1.90 2kvzA4 LYS 40 H 0.05 -0.08 -0.02 -0.55 8.42 7.82 2kvzA4 LYS 40 HA -0.06 -0.06 0.33 -0.75 4.32 3.77 2kvzA4 LYS 40 HB2 -0.37 0.28 0.03 -0.04 1.87 1.77 2kvzA4 LYS 40 HB3 -0.29 -0.02 -0.10 -0.04 1.79 1.34 2kvzA4 LYS 40 HG2 -0.09 -0.04 -0.09 -0.04 1.46 1.20 2kvzA4 LYS 40 HG3 -0.01 0.02 -0.47 -0.04 1.46 0.96 2kvzA4 LYS 40 HD2 -0.75 0.06 -0.12 -0.04 1.69 0.84 2kvzA4 LYS 40 HD3 -0.28 -0.02 -0.08 -0.04 1.68 1.25 2kvzA4 LYS 40 HE2 -0.05 -0.04 -0.06 -0.04 2.99 2.80 2kvzA4 LYS 40 HE3 0.04 0.03 -0.08 -0.04 2.99 2.94 2kvzA4 LYS 41 H -0.09 0.14 0.05 -0.55 8.42 7.97 2kvzA4 LYS 41 HA -0.23 0.23 0.98 -0.75 4.32 4.54 2kvzA4 LYS 41 HB2 -0.01 -0.04 -0.06 -0.04 1.87 1.72 2kvzA4 LYS 41 HB3 -0.03 -0.04 0.14 -0.04 1.79 1.82 2kvzA4 LYS 41 HG2 -0.01 0.09 -0.09 -0.04 1.46 1.40 2kvzA4 LYS 41 HG3 0.01 0.09 0.06 -0.04 1.46 1.57 2kvzA4 LYS 41 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 2kvzA4 LYS 41 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 2kvzA4 LYS 41 HE2 0.03 -0.03 0.04 -0.04 2.99 2.98 2kvzA4 LYS 41 HE3 0.06 0.07 0.07 -0.04 2.99 3.15 2kvzA4 ILE 42 H -0.28 0.19 0.02 -0.55 8.25 7.63 2kvzA4 ILE 42 HA -0.07 0.15 0.60 -0.75 4.18 4.10 2kvzA4 ILE 42 HB -0.14 0.02 -0.11 -0.04 1.89 1.62 2kvzA4 ILE 42 HG12 -0.29 0.01 -0.18 -0.04 1.49 0.99 2kvzA4 ILE 42 HG13 -0.48 0.02 -0.11 -0.04 1.21 0.59 2kvzA4 ILE 42 HG23 -0.02 0.02 0.03 -0.04 0.93 0.91 2kvzA4 ILE 42 HD13 -0.45 0.03 -0.15 -0.04 0.88 0.27 2kvzA4 LYS 43 H 0.08 0.14 0.09 -0.55 8.42 8.18 2kvzA4 LYS 43 HA 0.01 0.02 0.31 -0.75 4.32 3.91 2kvzA4 LYS 43 HB2 0.05 0.00 0.17 -0.04 1.87 2.06 2kvzA4 LYS 43 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 2kvzA4 LYS 43 HG2 0.01 0.03 0.07 -0.04 1.46 1.52 2kvzA4 LYS 43 HG3 0.03 -0.02 0.13 -0.04 1.46 1.56 2kvzA4 LYS 43 HD2 0.03 -0.00 0.05 -0.04 1.69 1.72 2kvzA4 LYS 43 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 2kvzA4 LYS 43 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 2kvzA4 LYS 43 HE3 0.00 0.01 0.03 -0.04 2.99 2.98 2kvzA4 GLY 44 H -0.01 0.17 0.26 -0.55 8.43 8.31 2kvzA4 GLY 44 HA2 -0.06 0.03 0.35 -0.51 4.01 3.81 2kvzA4 GLY 44 HA3 -0.15 0.02 0.34 -0.51 4.01 3.70 2kvzA4 TYR 45 H 0.07 0.37 -0.04 -0.55 8.29 8.14 2kvzA4 TYR 45 HA 0.01 0.23 1.01 -0.75 4.56 5.05 2kvzA4 TYR 45 HB2 -0.17 -0.05 -0.05 -0.04 3.06 2.75 2kvzA4 TYR 45 HB3 -0.01 0.01 -0.10 -0.04 2.98 2.83 2kvzA4 TYR 45 HD2 -0.02 -0.12 -0.61 -0.04 7.15 6.36 2kvzA4 TYR 45 HE2 -0.03 -0.06 -0.12 -0.04 6.85 6.60 2kvzA4 THR 46 H 0.20 0.90 0.33 -0.55 8.28 9.16 2kvzA4 THR 46 HA 0.17 0.14 0.88 -0.75 4.39 4.83 2kvzA4 THR 46 HB 0.09 0.03 -0.06 -0.04 4.32 4.33 2kvzA4 THR 46 HG23 0.07 0.04 -0.10 -0.04 1.22 1.19 2kvzA4 LEU 47 H 0.18 0.14 0.09 -0.55 8.37 8.23 2kvzA4 LEU 47 HA -0.16 0.12 0.65 -0.75 4.35 4.20 2kvzA4 LEU 47 HB2 0.08 0.02 0.03 -0.04 1.64 1.72 2kvzA4 LEU 47 HB3 0.06 -0.00 0.11 -0.04 1.64 1.76 2kvzA4 LEU 47 HG -0.01 -0.01 -0.41 -0.04 1.64 1.17 2kvzA4 LEU 47 HD13 -0.46 0.07 -0.18 -0.04 0.93 0.32 2kvzA4 LEU 47 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 2kvzA4 LEU 48 H -0.06 0.53 0.37 -0.55 8.37 8.66 2kvzA4 LEU 48 HA 0.01 0.08 0.57 -0.75 4.35 4.25 2kvzA4 LEU 48 HB2 0.03 -0.05 -0.09 -0.04 1.64 1.48 2kvzA4 LEU 48 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.62 2kvzA4 LEU 48 HG -0.02 0.01 -0.22 -0.04 1.64 1.38 2kvzA4 LEU 48 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2kvzA4 LEU 48 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 2kvzA4 LYS 49 H -0.08 0.36 0.09 -0.55 8.42 8.23 2kvzA4 LYS 49 HA -0.08 0.03 0.36 -0.75 4.32 3.88 2kvzA4 LYS 49 HB2 -0.08 0.27 0.01 -0.04 1.87 2.02 2kvzA4 LYS 49 HB3 -0.07 -0.07 -0.18 -0.04 1.79 1.43 2kvzA4 LYS 49 HG2 -0.17 -0.06 -0.60 -0.04 1.46 0.59 2kvzA4 LYS 49 HG3 -0.25 0.02 -0.08 -0.04 1.46 1.11 2kvzA4 LYS 49 HD2 -0.10 0.02 -0.05 -0.04 1.69 1.52 2kvzA4 LYS 49 HD3 -0.08 -0.04 -0.10 -0.04 1.68 1.42 2kvzA4 LYS 49 HE2 -0.12 -0.02 -0.08 -0.04 2.99 2.74 2kvzA4 LYS 49 HE3 -0.17 0.04 -0.06 -0.04 2.99 2.75 2kvzA4 TYR 50 H -0.14 0.19 0.04 -0.55 8.29 7.83 2kvzA4 TYR 50 HA -0.10 0.12 1.11 -0.75 4.56 4.94 2kvzA4 TYR 50 HB2 -0.06 0.15 -0.03 -0.04 3.06 3.08 2kvzA4 TYR 50 HB3 -0.09 -0.03 0.06 -0.04 2.98 2.88 2kvzA4 TYR 50 HD2 -0.05 0.07 -0.03 -0.04 7.15 7.09 2kvzA4 TYR 50 HE2 -0.03 -0.04 0.01 -0.04 6.85 6.76 2kvzA4 ASP 51 H -0.02 0.52 0.18 -0.55 8.40 8.53 2kvzA4 ASP 51 HA -0.11 0.03 0.23 -0.75 4.63 4.03 2kvzA4 ASP 51 HB2 -0.04 0.02 0.10 -0.04 2.71 2.74 2kvzA4 ASP 51 HB3 -0.03 -0.01 0.20 -0.04 2.70 2.82 2kvzA4 SER 52 H 0.01 0.06 -0.02 -0.55 8.46 7.97 2kvzA4 SER 52 HA 0.01 0.13 0.86 -0.75 4.49 4.73 2kvzA4 SER 52 HB2 0.02 -0.16 0.19 -0.04 3.95 3.96 2kvzA4 SER 52 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 2kvzA4 GLU 53 H 0.04 0.12 0.12 -0.55 8.60 8.33 2kvzA4 GLU 53 HA 0.26 0.08 0.38 -0.75 4.29 4.26 2kvzA4 GLU 53 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 2kvzA4 GLU 53 HB3 0.06 -0.09 0.07 -0.04 1.99 1.99 2kvzA4 GLU 53 HG2 0.06 0.02 0.05 -0.04 2.34 2.43 2kvzA4 GLU 53 HG3 0.01 0.04 0.10 -0.04 2.34 2.45 2kvzA4 ILE 54 H 0.11 0.15 0.13 -0.55 8.25 8.09 2kvzA4 ILE 54 HA 0.09 0.17 0.48 -0.75 4.18 4.15 2kvzA4 ILE 54 HB -0.05 -0.03 0.13 -0.04 1.89 1.90 2kvzA4 ILE 54 HG12 -0.24 -0.03 0.05 -0.04 1.49 1.23 2kvzA4 ILE 54 HG13 -0.13 0.02 -0.23 -0.04 1.21 0.83 2kvzA4 ILE 54 HG23 -0.12 0.02 -0.05 -0.04 0.93 0.74 2kvzA4 ILE 54 HD13 -0.28 0.00 -0.01 -0.04 0.88 0.56 2kvzA4 LEU 55 H -0.02 0.03 -0.51 -0.55 8.37 7.33 2kvzA4 LEU 55 HA -0.28 0.23 0.92 -0.75 4.35 4.46 2kvzA4 LEU 55 HB2 -0.05 -0.03 0.12 -0.04 1.64 1.63 2kvzA4 LEU 55 HB3 -0.10 0.04 0.00 -0.04 1.64 1.54 2kvzA4 LEU 55 HG -0.06 -0.13 -0.14 -0.04 1.64 1.27 2kvzA4 LEU 55 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2kvzA4 LEU 55 HD23 -0.12 0.06 -0.07 -0.04 0.89 0.72 2kvzA4 GLY 56 H -0.58 0.36 0.11 -0.55 8.43 7.77 2kvzA4 GLY 56 HA2 -0.11 0.06 0.32 -0.51 4.01 3.77 2kvzA4 GLY 56 HA3 -0.06 0.08 0.29 -0.51 4.01 3.81 2kvzA4 VAL 57 H -0.01 0.18 0.10 -0.55 8.24 7.95 2kvzA4 VAL 57 HA -0.03 0.29 0.93 -0.75 4.13 4.56 2kvzA4 VAL 57 HB -0.03 -0.05 -0.34 -0.04 2.12 1.66 2kvzA4 VAL 57 HG13 -0.05 -0.01 -0.36 -0.04 0.97 0.51 2kvzA4 VAL 57 HG23 -0.05 -0.00 -0.16 -0.04 0.95 0.69 2kvzA4 PHE 58 H 0.17 0.60 0.15 -0.55 8.34 8.71 2kvzA4 PHE 58 HA 0.06 0.07 0.43 -0.75 4.62 4.43 2kvzA4 PHE 58 HB2 0.02 -0.37 0.02 -0.04 3.15 2.78 2kvzA4 PHE 58 HB3 0.09 0.22 0.05 -0.04 3.06 3.38 2kvzA4 PHE 58 HD2 0.04 -0.01 -0.13 -0.04 7.28 7.15 2kvzA4 PHE 58 HE2 0.02 0.17 -0.11 -0.04 7.38 7.41 2kvzA4 PHE 58 HZ 0.02 0.01 -0.17 -0.04 7.32 7.14 2kvzA4 THR 59 H 0.13 0.21 0.26 -0.55 8.28 8.33 2kvzA4 THR 59 HA 0.17 0.11 0.86 -0.75 4.39 4.77 2kvzA4 THR 59 HB 0.10 0.12 0.05 -0.04 4.32 4.54 2kvzA4 THR 59 HG23 0.13 -0.05 0.09 -0.04 1.22 1.34 2kvzA4 GLU 60 H 0.35 0.11 0.14 -0.55 8.60 8.66 2kvzA4 GLU 60 HA 0.15 0.09 0.36 -0.75 4.29 4.14 2kvzA4 GLU 60 HB2 0.08 -0.01 0.03 -0.04 2.09 2.16 2kvzA4 GLU 60 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2kvzA4 GLU 60 HG2 -0.06 0.02 0.04 -0.04 2.34 2.30 2kvzA4 GLU 60 HG3 0.15 0.01 0.07 -0.04 2.34 2.53 2kvzA4 SER 61 H 0.11 -0.07 -0.18 -0.55 8.46 7.77 2kvzA4 SER 61 HA 0.05 0.10 0.38 -0.75 4.49 4.26 2kvzA4 SER 61 HB2 0.06 -0.03 -0.04 -0.04 3.95 3.89 2kvzA4 SER 61 HB3 0.04 0.08 0.00 -0.04 3.93 4.01 2kvzA4 PRO 62 HA 0.04 0.20 0.60 -0.51 4.44 4.77 2kvzA4 PRO 62 HB2 0.03 -0.04 0.13 -0.04 2.28 2.36 2kvzA4 PRO 62 HB3 0.03 0.04 0.13 -0.04 2.02 2.19 2kvzA4 PRO 62 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 2kvzA4 PRO 62 HG3 0.02 0.07 0.14 -0.04 2.03 2.22 2kvzA4 PRO 62 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 2kvzA4 PRO 62 HD3 0.03 0.17 0.26 -0.04 3.65 4.07 2kvzA4 GLN 63 H 0.02 0.33 0.36 -0.55 8.47 8.63 2kvzA4 GLN 63 HA 0.00 0.13 0.72 -0.75 4.36 4.47 2kvzA4 GLN 63 HB2 -0.07 -0.05 0.08 -0.04 2.15 2.07 2kvzA4 GLN 63 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 2kvzA4 GLN 63 HG2 0.02 -0.03 -0.10 -0.04 2.40 2.25 2kvzA4 GLN 63 HG3 0.03 0.33 -0.02 -0.04 2.39 2.68 2kvzA4 GLN 63 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 2kvzA4 GLN 63 HE22 0.05 0.09 0.03 -0.04 7.69 7.81 2kvzA4 THR 64 H -0.01 0.19 0.10 -0.55 8.28 8.01 2kvzA4 THR 64 HA -0.04 0.47 1.00 -0.75 4.39 5.06 2kvzA4 THR 64 HB -0.01 -0.04 0.15 -0.04 4.32 4.37 2kvzA4 THR 64 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 2kvzA4 ILE 65 H -0.08 0.45 -0.04 -0.55 8.25 8.04 2kvzA4 ILE 65 HA -0.02 0.12 0.79 -0.75 4.18 4.32 2kvzA4 ILE 65 HB -0.11 -0.06 0.12 -0.04 1.89 1.81 2kvzA4 ILE 65 HG12 0.02 0.11 -0.24 -0.04 1.49 1.34 2kvzA4 ILE 65 HG13 -0.09 -0.06 -0.26 -0.04 1.21 0.77 2kvzA4 ILE 65 HG23 -0.01 0.04 -0.22 -0.04 0.93 0.69 2kvzA4 ILE 65 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 2kvzA4 ASN 66 H -0.03 0.24 0.08 -0.55 8.53 8.28 2kvzA4 ASN 66 HA -0.07 0.27 0.84 -0.75 4.76 5.04 2kvzA4 ASN 66 HB2 -0.02 0.03 0.06 -0.04 2.88 2.91 2kvzA4 ASN 66 HB3 -0.03 0.03 0.05 -0.04 2.79 2.81 2kvzA4 ASN 66 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 2kvzA4 ASN 66 HD22 -0.02 0.00 0.05 -0.04 7.74 7.73 2kvzA4 ILE 67 H -0.12 0.60 0.28 -0.55 8.25 8.46 2kvzA4 ILE 67 HA -0.03 0.01 0.89 -0.75 4.18 4.30 2kvzA4 ILE 67 HB -0.08 0.02 0.14 -0.04 1.89 1.94 2kvzA4 ILE 67 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.26 2kvzA4 ILE 67 HG13 -0.14 0.09 -0.18 -0.04 1.21 0.94 2kvzA4 ILE 67 HG23 -0.23 -0.00 -0.16 -0.04 0.93 0.49 2kvzA4 ILE 67 HD13 -0.10 0.01 -0.06 -0.04 0.88 0.69 2kvzA4 ILE 68 H -0.10 0.55 0.29 -0.55 8.25 8.44 2kvzA4 ILE 68 HA 0.00 0.07 0.54 -0.75 4.18 4.04 2kvzA4 ILE 68 HB -0.05 0.03 0.21 -0.04 1.89 2.04 2kvzA4 ILE 68 HG12 -0.00 -0.03 -0.15 -0.04 1.49 1.27 2kvzA4 ILE 68 HG13 -0.03 0.04 -0.06 -0.04 1.21 1.12 2kvzA4 ILE 68 HG23 0.02 0.01 -0.32 -0.04 0.93 0.60 2kvzA4 ILE 68 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.81 2kvzA4 TYR 69 H 0.14 0.72 0.21 -0.55 8.29 8.82 2kvzA4 TYR 69 HA 0.09 0.13 1.06 -0.75 4.56 5.09 2kvzA4 TYR 69 HB2 -0.04 0.11 0.07 -0.04 3.06 3.15 2kvzA4 TYR 69 HB3 0.11 -0.05 -0.00 -0.04 2.98 2.99 2kvzA4 TYR 69 HD2 0.10 0.02 -0.38 -0.04 7.15 6.84 2kvzA4 TYR 69 HE2 0.21 -0.00 -0.09 -0.04 6.85 6.93 2kvzA4 GLN 70 H 0.31 0.69 0.36 -0.55 8.47 9.29 2kvzA4 GLN 70 HA 0.22 0.01 0.63 -0.75 4.36 4.47 2kvzA4 GLN 70 HB2 0.05 0.01 0.15 -0.04 2.15 2.31 2kvzA4 GLN 70 HB3 0.09 -0.00 -0.06 -0.04 2.02 2.00 2kvzA4 GLN 70 HG2 0.09 0.03 -0.10 -0.04 2.40 2.37 2kvzA4 GLN 70 HG3 0.06 0.09 -0.23 -0.04 2.39 2.28 2kvzA4 GLN 70 HE21 0.03 0.01 -0.12 -0.04 6.97 6.84 2kvzA4 GLN 70 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.59 2kvzA4 LYS 71 H 0.00 0.08 0.18 -0.55 8.42 8.13 2kvzA4 LYS 71 HA -0.36 0.28 0.73 -0.75 4.32 4.22 2kvzA4 LYS 71 HB2 -0.17 0.04 0.17 -0.04 1.87 1.88 2kvzA4 LYS 71 HB3 -0.23 -0.01 0.18 -0.04 1.79 1.68 2kvzA4 LYS 71 HG2 -0.84 0.13 0.05 -0.04 1.46 0.76 2kvzA4 LYS 71 HG3 -0.25 -0.10 0.06 -0.04 1.46 1.13 2kvzA4 LYS 71 HD2 -0.23 -0.03 0.06 -0.04 1.69 1.44 2kvzA4 LYS 71 HD3 -0.22 0.09 0.09 -0.04 1.68 1.61 2kvzA4 LYS 71 HE2 -0.06 0.00 0.02 -0.04 2.99 2.91 2kvzA4 LYS 71 HE3 -0.08 -0.19 0.10 -0.04 2.99 2.78 2kvzA4 LYS 72 H -0.17 0.57 0.32 -0.55 8.42 8.59 2kvzA4 LYS 72 HA -0.03 0.10 0.47 -0.75 4.32 4.11 2kvzA4 LYS 72 HB2 -0.07 -0.01 0.06 -0.04 1.87 1.82 2kvzA4 LYS 72 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.84 2kvzA4 LYS 72 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.21 2kvzA4 LYS 72 HG3 -0.07 0.22 -0.26 -0.04 1.46 1.31 2kvzA4 LYS 72 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.60 2kvzA4 LYS 72 HD3 0.00 0.02 -0.18 -0.04 1.68 1.48 2kvzA4 LYS 72 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2kvzA4 LYS 72 HE3 -0.05 -0.05 0.02 -0.04 2.99 2.87 2kvzA4 ALA 73 H -0.10 0.09 -0.68 -0.55 8.40 7.16 2kvzA4 ALA 73 HA -0.05 0.21 0.72 -0.75 4.34 4.46 2kvzA4 ALA 73 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.30 2kvzA4 PRO 74 HA -0.06 0.09 0.38 -0.51 4.44 4.34 2kvzA4 PRO 74 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.18 2kvzA4 PRO 74 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2kvzA4 PRO 74 HG2 -0.03 0.04 0.05 -0.04 2.03 2.05 2kvzA4 PRO 74 HG3 -0.03 0.07 0.03 -0.04 2.03 2.06 2kvzA4 PRO 74 HD2 -0.04 0.09 0.17 -0.04 3.68 3.85 2kvzA4 PRO 74 HD3 -0.04 0.21 0.17 -0.04 3.65 3.95 2kvzA4 GLU 75 H -0.06 0.02 -0.56 -0.55 8.60 7.46 2kvzA4 GLU 75 HA -0.06 0.10 0.62 -0.75 4.29 4.19 2kvzA4 GLU 75 HB2 -0.04 -0.00 0.04 -0.04 2.09 2.04 2kvzA4 GLU 75 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.97 2kvzA4 GLU 75 HG2 -0.03 -0.00 -0.27 -0.04 2.34 2.00 2kvzA4 GLU 75 HG3 -0.03 0.03 -0.04 -0.04 2.34 2.27 2kvzA4 GLN 76 H -0.11 0.25 0.19 -0.55 8.47 8.25 2kvzA4 GLN 76 HA -0.10 0.06 0.63 -0.75 4.36 4.19 2kvzA4 GLN 76 HB2 -0.17 0.01 0.17 -0.04 2.15 2.12 2kvzA4 GLN 76 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 2kvzA4 GLN 76 HG2 -0.15 -0.02 -0.07 -0.04 2.40 2.12 2kvzA4 GLN 76 HG3 -0.15 0.26 0.05 -0.04 2.39 2.51 2kvzA4 GLN 76 HE21 -0.08 -0.01 0.02 -0.04 6.97 6.85 2kvzA4 GLN 76 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2kvzA4 ALA 77 H -0.04 0.15 0.22 -0.55 8.40 8.18 2kvzA4 ALA 77 HA 0.01 0.13 0.44 -0.75 4.34 4.18 2kvzA4 ALA 77 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 2kvzA4 LEU 78 H 0.04 0.16 0.19 -0.55 8.37 8.20 2kvzA4 LEU 78 HA 0.02 0.56 0.38 -0.75 4.35 4.56 2kvzA4 LEU 78 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 2kvzA4 LEU 78 HB3 0.10 0.02 0.14 -0.04 1.64 1.86 2kvzA4 LEU 78 HG 0.07 -0.07 0.11 -0.04 1.64 1.71 2kvzA4 LEU 78 HD13 0.10 -0.01 0.03 -0.04 0.93 1.02 2kvzA4 LEU 78 HD23 0.12 0.03 0.01 -0.04 0.89 1.00 2kvzA4 GLU 79 H 0.04 -0.05 -0.46 -0.55 8.60 7.59 2kvzA4 GLU 79 HA 0.04 0.15 0.55 -0.75 4.29 4.28 2kvzA4 GLU 79 HB2 0.07 -0.01 -0.06 -0.04 2.09 2.05 2kvzA4 GLU 79 HB3 0.04 0.06 0.04 -0.04 1.99 2.10 2kvzA4 GLU 79 HG2 0.04 0.05 -0.01 -0.04 2.34 2.39 2kvzA4 GLU 79 HG3 0.04 -0.15 0.01 -0.04 2.34 2.20 2kvzA4 HIS 80 H 0.06 0.22 -0.33 -0.55 8.41 7.82 2kvzA4 HIS 80 HA -0.08 0.20 0.73 -0.75 4.63 4.72 2kvzA4 HIS 80 HB2 0.03 -0.07 -0.04 -0.04 3.26 3.14 2kvzA4 HIS 80 HB3 0.01 0.04 0.05 -0.04 3.20 3.25 2kvzA4 HIS 80 HD2 0.11 0.03 -0.04 -0.04 6.97 7.02 2kvzA4 HIS 80 HE1 0.05 -0.09 0.01 -0.04 7.75 7.67 2kvzA4 HIS 81 H 0.07 0.60 0.12 -0.55 8.41 8.65 2kvzA4 HIS 81 HA -0.10 0.12 0.90 -0.75 4.63 4.80 2kvzA4 HIS 81 HB2 0.01 -0.10 -0.03 -0.04 3.26 3.10 2kvzA4 HIS 81 HB3 -0.08 0.11 0.02 -0.04 3.20 3.20 2kvzA4 HIS 81 HD2 -0.35 -0.06 -0.18 -0.04 6.97 6.33 2kvzA4 HIS 81 HE1 0.00 -0.04 0.02 -0.04 7.75 7.68 2kvzA4 HIS 82 H -0.38 0.14 0.09 -0.55 8.41 7.71 2kvzA4 HIS 82 HA -0.17 0.15 0.74 -0.75 4.63 4.60 2kvzA4 HIS 82 HB2 -0.12 -0.02 0.01 -0.04 3.26 3.09 2kvzA4 HIS 82 HB3 -0.06 0.05 0.15 -0.04 3.20 3.30 2kvzA4 HIS 82 HD2 -0.03 0.03 -0.02 -0.04 6.97 6.90 2kvzA4 HIS 82 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 2kvzA4 HIS 83 H 0.05 0.03 0.23 -0.55 8.41 8.17 2kvzA4 HIS 83 HA -0.07 0.22 0.86 -0.75 4.63 4.89 2kvzA4 HIS 83 HB2 -0.18 -0.04 0.09 -0.04 3.26 3.09 2kvzA4 HIS 83 HB3 -0.27 -0.01 0.04 -0.04 3.20 2.92 2kvzA4 HIS 83 HD2 0.04 0.00 0.03 -0.04 6.97 7.00 2kvzA4 HIS 83 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 2kvzA4 HIS 84 H 0.08 -0.02 0.22 -0.55 8.41 8.15 2kvzA4 HIS 84 HA 0.07 0.22 0.87 -0.75 4.63 5.04 2kvzA4 HIS 84 HB2 0.03 0.01 0.05 -0.04 3.26 3.30 2kvzA4 HIS 84 HB3 0.03 -0.05 0.07 -0.04 3.20 3.20 2kvzA4 HIS 84 HD2 0.05 0.12 0.09 -0.04 6.97 7.19 2kvzA4 HIS 84 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2kvzA4 HIS 85 H 0.19 0.11 0.04 -0.55 8.41 8.21 2kvzA4 HIS 85 HA -0.05 0.24 0.53 -0.75 4.63 4.59 2kvzA4 HIS 85 HB2 0.01 0.02 -0.02 -0.04 3.26 3.24 2kvzA4 HIS 85 HB3 -0.01 0.01 0.08 -0.04 3.20 3.24 2kvzA4 HIS 85 HD2 0.00 0.02 -0.04 -0.04 6.97 6.92 2kvzA4 HIS 85 HE1 -0.01 -0.00 0.00 -0.04 7.75 7.70