============================================================================= 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 22.124 13.735 10.213 -99.200 -91.000 TYR 13 0.840 -5.028 1.994 -1.939 -99.200 -91.000 TYR 26 0.840 4.891 9.534 -4.501 -99.200 -91.000 PHE 31 1.000 16.939 5.955 8.109 -99.200 -91.000 TYR 35 0.840 4.403 2.581 7.345 -99.200 -91.000 TYR 45 0.840 -12.095 -5.713 -5.202 -99.200 -91.000 TYR 50 0.840 -3.122 -3.234 6.081 -99.200 -91.000 PHE 58 1.000 7.845 6.438 5.337 -99.200 -91.000 TYR 69 0.840 -8.666 -3.097 -0.293 -99.200 -91.000 HIS 80 0.900 -17.453 -14.767 4.520 -99.200 -91.000 HIS 81 0.900 -19.347 -9.541 10.244 -99.200 -91.000 HIS 82 0.900 -21.756 -10.211 2.681 -99.200 -91.000 HIS 83 0.900 -26.249 -4.610 9.820 -99.200 -91.000 HIS 84 0.900 -30.149 -5.625 3.926 -99.200 -91.000 HIS 85 0.900 -24.207 -0.347 5.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA7 MET 1 HA 0.05 -0.06 0.17 -0.75 4.52 3.93 2kvzA7 MET 1 HB2 0.32 -0.01 -0.06 -0.04 2.15 2.35 2kvzA7 MET 1 HB3 0.25 -0.02 -0.04 -0.04 2.03 2.18 2kvzA7 MET 1 HG2 0.08 -0.01 0.03 -0.04 2.63 2.69 2kvzA7 MET 1 HG3 0.08 -0.00 0.02 -0.04 2.56 2.62 2kvzA7 MET 1 HE3 0.07 -0.00 -0.03 -0.04 2.10 2.10 2kvzA7 ASP 2 H 0.02 0.15 0.07 -0.55 8.40 8.09 2kvzA7 ASP 2 HA -0.26 0.20 0.93 -0.75 4.63 4.74 2kvzA7 ASP 2 HB2 -0.14 0.05 -0.07 -0.04 2.71 2.51 2kvzA7 ASP 2 HB3 -0.23 -0.05 0.11 -0.04 2.70 2.49 2kvzA7 PHE 3 H -0.53 0.34 0.15 -0.55 8.34 7.74 2kvzA7 PHE 3 HA -0.09 0.09 0.67 -0.75 4.62 4.54 2kvzA7 PHE 3 HB2 0.02 -0.06 0.07 -0.04 3.15 3.14 2kvzA7 PHE 3 HB3 -0.00 0.11 -0.18 -0.04 3.06 2.95 2kvzA7 PHE 3 HD2 -0.01 -0.03 -0.38 -0.04 7.28 6.82 2kvzA7 PHE 3 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.26 2kvzA7 PHE 3 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 2kvzA7 GLY 4 H 0.22 0.14 0.18 -0.55 8.43 8.41 2kvzA7 GLY 4 HA2 0.11 0.01 0.33 -0.51 4.01 3.95 2kvzA7 GLY 4 HA3 0.08 0.15 0.62 -0.51 4.01 4.36 2kvzA7 LYS 5 H 0.06 0.01 0.05 -0.55 8.42 7.98 2kvzA7 LYS 5 HA -0.01 0.29 0.90 -0.75 4.32 4.74 2kvzA7 LYS 5 HB2 -0.04 -0.09 -0.06 -0.04 1.87 1.63 2kvzA7 LYS 5 HB3 -0.02 0.07 -0.14 -0.04 1.79 1.67 2kvzA7 LYS 5 HG2 -0.06 0.05 -0.09 -0.04 1.46 1.33 2kvzA7 LYS 5 HG3 -0.08 0.07 -0.61 -0.04 1.46 0.80 2kvzA7 LYS 5 HD2 -0.12 0.02 -0.10 -0.04 1.69 1.46 2kvzA7 LYS 5 HD3 -0.16 -0.08 -0.20 -0.04 1.68 1.20 2kvzA7 LYS 5 HE2 -0.07 -0.01 -0.11 -0.04 2.99 2.75 2kvzA7 LYS 5 HE3 -0.06 0.03 -0.07 -0.04 2.99 2.84 2kvzA7 PRO 6 HA -0.08 0.18 0.72 -0.51 4.44 4.75 2kvzA7 PRO 6 HB2 -0.05 0.05 0.00 -0.04 2.28 2.24 2kvzA7 PRO 6 HB3 -0.05 -0.03 -0.07 -0.04 2.02 1.83 2kvzA7 PRO 6 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 2kvzA7 PRO 6 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 2kvzA7 PRO 6 HD2 -0.01 0.11 0.17 -0.04 3.68 3.90 2kvzA7 PRO 6 HD3 -0.01 0.19 0.15 -0.04 3.65 3.95 2kvzA7 ASN 7 H -0.07 0.32 0.21 -0.55 8.53 8.45 2kvzA7 ASN 7 HA 0.05 0.13 0.66 -0.75 4.76 4.85 2kvzA7 ASN 7 HB2 0.24 0.00 -0.04 -0.04 2.88 3.04 2kvzA7 ASN 7 HB3 0.20 -0.03 0.04 -0.04 2.79 2.96 2kvzA7 ASN 7 HD21 0.39 0.37 -0.02 -0.04 7.03 7.74 2kvzA7 ASN 7 HD22 0.32 -0.14 -0.00 -0.04 7.74 7.88 2kvzA7 GLN 8 H 0.15 0.20 0.12 -0.55 8.47 8.40 2kvzA7 GLN 8 HA 0.31 0.43 1.06 -0.75 4.36 5.41 2kvzA7 GLN 8 HB2 0.08 -0.06 -0.02 -0.04 2.15 2.10 2kvzA7 GLN 8 HB3 0.22 -0.01 -0.14 -0.04 2.02 2.06 2kvzA7 GLN 8 HG2 0.17 0.08 -0.30 -0.04 2.40 2.31 2kvzA7 GLN 8 HG3 0.07 -0.04 -0.30 -0.04 2.39 2.08 2kvzA7 GLN 8 HE21 0.11 0.04 -0.09 -0.04 6.97 6.99 2kvzA7 GLN 8 HE22 -0.09 -0.04 -0.05 -0.04 7.69 7.47 2kvzA7 VAL 9 H 0.26 0.65 0.25 -0.55 8.24 8.85 2kvzA7 VAL 9 HA -0.08 0.16 0.94 -0.75 4.13 4.40 2kvzA7 VAL 9 HB -0.40 0.08 -0.02 -0.04 2.12 1.75 2kvzA7 VAL 9 HG13 -0.77 -0.04 -0.10 -0.04 0.97 0.02 2kvzA7 VAL 9 HG23 -0.50 -0.01 0.01 -0.04 0.95 0.41 2kvzA7 THR 10 H -0.05 0.38 0.07 -0.55 8.28 8.14 2kvzA7 THR 10 HA 0.06 0.17 0.74 -0.75 4.39 4.61 2kvzA7 THR 10 HB 0.01 0.02 -0.11 -0.04 4.32 4.21 2kvzA7 THR 10 HG23 0.04 0.01 -0.16 -0.04 1.22 1.06 2kvzA7 VAL 11 H -0.00 0.84 0.51 -0.55 8.24 9.04 2kvzA7 VAL 11 HA -0.14 0.11 0.92 -0.75 4.13 4.27 2kvzA7 VAL 11 HB -0.07 -0.02 0.27 -0.04 2.12 2.26 2kvzA7 VAL 11 HG13 -0.42 -0.00 -0.10 -0.04 0.97 0.41 2kvzA7 VAL 11 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 2kvzA7 ASN 12 H -0.14 0.81 0.39 -0.55 8.53 9.04 2kvzA7 ASN 12 HA -0.02 0.10 0.89 -0.75 4.76 4.97 2kvzA7 ASN 12 HB2 -0.05 -0.02 0.09 -0.04 2.88 2.85 2kvzA7 ASN 12 HB3 -0.01 0.01 -0.09 -0.04 2.79 2.66 2kvzA7 ASN 12 HD21 -0.01 0.00 -0.10 -0.04 7.03 6.88 2kvzA7 ASN 12 HD22 -0.02 -0.02 -0.11 -0.04 7.74 7.55 2kvzA7 TYR 13 H 0.18 0.22 0.13 -0.55 8.29 8.26 2kvzA7 TYR 13 HA 0.02 0.25 0.98 -0.75 4.56 5.05 2kvzA7 TYR 13 HB2 0.06 -0.08 0.20 -0.04 3.06 3.20 2kvzA7 TYR 13 HB3 0.20 0.03 0.06 -0.04 2.98 3.23 2kvzA7 TYR 13 HD2 0.21 0.01 -0.04 -0.04 7.15 7.30 2kvzA7 TYR 13 HE2 0.10 -0.04 0.06 -0.04 6.85 6.93 2kvzA7 LEU 14 H 0.01 0.75 0.23 -0.55 8.37 8.80 2kvzA7 LEU 14 HA 0.07 0.22 0.61 -0.75 4.35 4.50 2kvzA7 LEU 14 HB2 0.01 -0.04 -0.11 -0.04 1.64 1.46 2kvzA7 LEU 14 HB3 0.04 -0.07 -0.15 -0.04 1.64 1.42 2kvzA7 LEU 14 HG -0.01 0.00 -0.36 -0.04 1.64 1.23 2kvzA7 LEU 14 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 2kvzA7 LEU 14 HD23 0.03 0.07 -0.42 -0.04 0.89 0.53 2kvzA7 ASP 15 H 0.08 0.66 0.18 -0.55 8.40 8.77 2kvzA7 ASP 15 HA 0.29 0.26 0.76 -0.75 4.63 5.19 2kvzA7 ASP 15 HB2 0.14 0.16 0.13 -0.04 2.71 3.10 2kvzA7 ASP 15 HB3 0.11 -0.24 0.11 -0.04 2.70 2.64 2kvzA7 GLU 16 H 0.18 0.15 0.26 -0.55 8.60 8.64 2kvzA7 GLU 16 HA 0.07 0.18 0.50 -0.75 4.29 4.28 2kvzA7 GLU 16 HB2 0.07 0.00 0.22 -0.04 2.09 2.34 2kvzA7 GLU 16 HB3 0.06 -0.03 0.15 -0.04 1.99 2.13 2kvzA7 GLU 16 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 2kvzA7 GLU 16 HG3 0.04 0.03 0.07 -0.04 2.34 2.44 2kvzA7 ASN 17 H 0.08 0.03 -0.07 -0.55 8.53 8.03 2kvzA7 ASN 17 HA 0.04 0.23 0.70 -0.75 4.76 4.97 2kvzA7 ASN 17 HB2 0.06 -0.07 0.06 -0.04 2.88 2.89 2kvzA7 ASN 17 HB3 0.04 0.06 0.12 -0.04 2.79 2.97 2kvzA7 ASN 17 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 2kvzA7 ASN 17 HD22 0.03 0.04 0.01 -0.04 7.74 7.77 2kvzA7 ASN 18 H 0.06 0.14 -1.15 -0.55 8.53 7.04 2kvzA7 ASN 18 HA 0.04 0.19 0.16 -0.75 4.76 4.41 2kvzA7 ASN 18 HB2 0.02 0.20 -0.24 -0.04 2.88 2.82 2kvzA7 ASN 18 HB3 0.02 -0.05 0.10 -0.04 2.79 2.81 2kvzA7 ASN 18 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2kvzA7 ASN 18 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 2kvzA7 THR 19 H 0.06 -0.10 -0.53 -0.55 8.28 7.16 2kvzA7 THR 19 HA 0.03 0.15 0.55 -0.75 4.39 4.37 2kvzA7 THR 19 HB 0.05 -0.08 -0.03 -0.04 4.32 4.22 2kvzA7 THR 19 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 2kvzA7 SER 20 H 0.03 0.15 0.14 -0.55 8.46 8.23 2kvzA7 SER 20 HA 0.06 0.18 0.55 -0.75 4.49 4.53 2kvzA7 SER 20 HB2 0.04 -0.02 0.19 -0.04 3.95 4.11 2kvzA7 SER 20 HB3 0.06 0.12 0.10 -0.04 3.93 4.17 2kvzA7 ILE 21 H 0.06 0.59 0.43 -0.55 8.25 8.78 2kvzA7 ILE 21 HA -0.01 0.10 0.57 -0.75 4.18 4.08 2kvzA7 ILE 21 HB -0.18 -0.02 0.02 -0.04 1.89 1.68 2kvzA7 ILE 21 HG12 0.04 0.17 -0.17 -0.04 1.49 1.49 2kvzA7 ILE 21 HG13 -0.05 -0.00 -0.23 -0.04 1.21 0.89 2kvzA7 ILE 21 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.77 2kvzA7 ILE 21 HD13 -0.40 -0.02 -0.16 -0.04 0.88 0.26 2kvzA7 ALA 22 H 0.07 0.19 0.04 -0.55 8.40 8.14 2kvzA7 ALA 22 HA -0.04 0.22 0.79 -0.75 4.34 4.55 2kvzA7 ALA 22 HB3 -0.16 -0.00 -0.04 -0.04 1.41 1.16 2kvzA7 PRO 23 HA 0.05 0.00 0.51 -0.51 4.44 4.49 2kvzA7 PRO 23 HB2 0.02 0.02 0.14 -0.04 2.28 2.42 2kvzA7 PRO 23 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2kvzA7 PRO 23 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 2kvzA7 PRO 23 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 2kvzA7 PRO 23 HD2 -0.06 0.09 0.19 -0.04 3.68 3.86 2kvzA7 PRO 23 HD3 -0.03 0.17 0.17 -0.04 3.65 3.92 2kvzA7 SER 24 H 0.10 0.07 0.29 -0.55 8.46 8.37 2kvzA7 SER 24 HA 0.25 0.08 0.53 -0.75 4.49 4.60 2kvzA7 SER 24 HB2 0.08 -0.06 0.08 -0.04 3.95 4.02 2kvzA7 SER 24 HB3 0.07 0.15 0.02 -0.04 3.93 4.13 2kvzA7 LEU 25 H 0.12 0.41 0.37 -0.55 8.37 8.73 2kvzA7 LEU 25 HA 0.11 0.21 0.95 -0.75 4.35 4.87 2kvzA7 LEU 25 HB2 -0.06 -0.03 0.06 -0.04 1.64 1.57 2kvzA7 LEU 25 HB3 0.05 0.09 -0.05 -0.04 1.64 1.69 2kvzA7 LEU 25 HG 0.20 0.02 0.15 -0.04 1.64 1.97 2kvzA7 LEU 25 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 2kvzA7 LEU 25 HD23 0.12 0.02 0.00 -0.04 0.89 0.99 2kvzA7 TYR 26 H -0.28 0.21 0.12 -0.55 8.29 7.79 2kvzA7 TYR 26 HA 0.01 0.26 1.12 -0.75 4.56 5.20 2kvzA7 TYR 26 HB2 0.03 0.03 -0.15 -0.04 3.06 2.92 2kvzA7 TYR 26 HB3 0.01 -0.02 -0.16 -0.04 2.98 2.77 2kvzA7 TYR 26 HD2 0.02 0.01 -0.09 -0.04 7.15 7.06 2kvzA7 TYR 26 HE2 0.01 0.02 -0.00 -0.04 6.85 6.84 2kvzA7 LEU 27 H 0.07 0.55 0.31 -0.55 8.37 8.75 2kvzA7 LEU 27 HA 0.02 0.06 0.65 -0.75 4.35 4.33 2kvzA7 LEU 27 HB2 0.11 -0.03 0.13 -0.04 1.64 1.80 2kvzA7 LEU 27 HB3 0.21 0.05 -0.02 -0.04 1.64 1.84 2kvzA7 LEU 27 HG 0.02 -0.01 0.04 -0.04 1.64 1.64 2kvzA7 LEU 27 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 2kvzA7 LEU 27 HD23 0.04 0.01 0.01 -0.04 0.89 0.92 2kvzA7 SER 28 H 0.02 0.14 0.22 -0.55 8.46 8.30 2kvzA7 SER 28 HA -0.02 0.35 1.02 -0.75 4.49 5.08 2kvzA7 SER 28 HB2 -0.03 -0.06 0.15 -0.04 3.95 3.97 2kvzA7 SER 28 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.89 2kvzA7 GLY 29 H -0.78 0.73 0.24 -0.55 8.43 8.08 2kvzA7 GLY 29 HA2 -0.35 0.12 0.75 -0.51 4.01 4.02 2kvzA7 GLY 29 HA3 -1.26 0.04 0.22 -0.51 4.01 2.50 2kvzA7 LEU 30 H -0.19 0.12 0.14 -0.55 8.37 7.88 2kvzA7 LEU 30 HA -0.06 0.17 0.65 -0.75 4.35 4.35 2kvzA7 LEU 30 HB2 -0.00 0.00 0.05 -0.04 1.64 1.65 2kvzA7 LEU 30 HB3 0.04 0.01 0.08 -0.04 1.64 1.73 2kvzA7 LEU 30 HG -0.05 -0.03 0.01 -0.04 1.64 1.53 2kvzA7 LEU 30 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2kvzA7 LEU 30 HD23 -0.01 -0.00 -0.17 -0.04 0.89 0.67 2kvzA7 PHE 31 H 0.18 0.23 0.28 -0.55 8.34 8.48 2kvzA7 PHE 31 HA 0.08 0.12 0.45 -0.75 4.62 4.52 2kvzA7 PHE 31 HB2 0.04 0.07 0.18 -0.04 3.15 3.40 2kvzA7 PHE 31 HB3 0.06 -0.10 0.20 -0.04 3.06 3.18 2kvzA7 PHE 31 HD2 0.07 0.02 -0.10 -0.04 7.28 7.23 2kvzA7 PHE 31 HE2 0.05 -0.08 -0.04 -0.04 7.38 7.27 2kvzA7 PHE 31 HZ 0.04 -0.05 0.01 -0.04 7.32 7.28 2kvzA7 ASN 32 H -0.38 0.57 0.29 -0.55 8.53 8.46 2kvzA7 ASN 32 HA -0.24 0.01 0.28 -0.75 4.76 4.07 2kvzA7 ASN 32 HB2 -0.40 -0.06 -0.24 -0.04 2.88 2.14 2kvzA7 ASN 32 HB3 -0.04 0.13 0.18 -0.04 2.79 3.02 2kvzA7 ASN 32 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2kvzA7 ASN 32 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.66 2kvzA7 GLU 33 H 0.08 0.33 -0.10 -0.55 8.60 8.37 2kvzA7 GLU 33 HA 0.05 0.15 0.91 -0.75 4.29 4.65 2kvzA7 GLU 33 HB2 0.03 -0.01 -0.08 -0.04 2.09 1.99 2kvzA7 GLU 33 HB3 0.04 0.18 0.11 -0.04 1.99 2.28 2kvzA7 GLU 33 HG2 0.13 0.25 -0.17 -0.04 2.34 2.51 2kvzA7 GLU 33 HG3 0.06 -0.04 0.09 -0.04 2.34 2.40 2kvzA7 ALA 34 H 0.07 0.11 0.13 -0.55 8.40 8.17 2kvzA7 ALA 34 HA 0.10 0.23 0.59 -0.75 4.34 4.50 2kvzA7 ALA 34 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2kvzA7 TYR 35 H -0.21 0.43 0.21 -0.55 8.29 8.18 2kvzA7 TYR 35 HA 0.11 0.16 0.88 -0.75 4.56 4.96 2kvzA7 TYR 35 HB2 0.10 -0.04 -0.08 -0.04 3.06 3.01 2kvzA7 TYR 35 HB3 0.29 0.03 -0.24 -0.04 2.98 3.02 2kvzA7 TYR 35 HD2 -0.16 -0.02 -0.29 -0.04 7.15 6.64 2kvzA7 TYR 35 HE2 -0.23 -0.05 -0.29 -0.04 6.85 6.24 2kvzA7 ASN 36 H 0.16 0.20 0.08 -0.55 8.53 8.43 2kvzA7 ASN 36 HA -0.08 0.18 0.92 -0.75 4.76 5.03 2kvzA7 ASN 36 HB2 0.04 -0.02 0.10 -0.04 2.88 2.96 2kvzA7 ASN 36 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 2kvzA7 ASN 36 HD21 0.00 0.00 -0.09 -0.04 7.03 6.90 2kvzA7 ASN 36 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 2kvzA7 VAL 37 H -0.02 0.14 0.06 -0.55 8.24 7.88 2kvzA7 VAL 37 HA 0.08 0.15 0.49 -0.75 4.13 4.10 2kvzA7 VAL 37 HB 0.04 -0.01 -0.01 -0.04 2.12 2.10 2kvzA7 VAL 37 HG13 -0.16 -0.02 -0.03 -0.04 0.97 0.72 2kvzA7 VAL 37 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 2kvzA7 PRO 38 HA 0.10 0.08 0.60 -0.51 4.44 4.71 2kvzA7 PRO 38 HB2 0.16 -0.00 0.08 -0.04 2.28 2.47 2kvzA7 PRO 38 HB3 0.09 0.04 0.05 -0.04 2.02 2.16 2kvzA7 PRO 38 HG2 0.09 0.02 0.09 -0.04 2.03 2.19 2kvzA7 PRO 38 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 2kvzA7 PRO 38 HD2 0.08 0.05 0.20 -0.04 3.68 3.96 2kvzA7 PRO 38 HD3 0.08 0.22 0.30 -0.04 3.65 4.21 2kvzA7 MET 39 H 0.15 0.24 0.10 -0.55 8.47 8.41 2kvzA7 MET 39 HA 0.38 0.17 0.88 -0.75 4.52 5.20 2kvzA7 MET 39 HB2 0.30 0.01 -0.13 -0.04 2.15 2.29 2kvzA7 MET 39 HB3 0.21 0.01 0.11 -0.04 2.03 2.32 2kvzA7 MET 39 HG2 0.27 -0.03 -0.40 -0.04 2.63 2.43 2kvzA7 MET 39 HG3 0.35 0.02 -0.15 -0.04 2.56 2.74 2kvzA7 MET 39 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 2kvzA7 LYS 40 H 0.31 0.26 0.02 -0.55 8.42 8.46 2kvzA7 LYS 40 HA 0.07 0.17 0.88 -0.75 4.32 4.69 2kvzA7 LYS 40 HB2 -0.04 -0.00 -0.00 -0.04 1.87 1.78 2kvzA7 LYS 40 HB3 -0.03 0.06 -0.05 -0.04 1.79 1.73 2kvzA7 LYS 40 HG2 0.03 0.06 -0.08 -0.04 1.46 1.43 2kvzA7 LYS 40 HG3 0.06 -0.05 -0.28 -0.04 1.46 1.15 2kvzA7 LYS 40 HD2 -0.03 0.00 -0.07 -0.04 1.69 1.55 2kvzA7 LYS 40 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 2kvzA7 LYS 40 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 2kvzA7 LYS 40 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2kvzA7 LYS 41 H -0.02 0.17 0.06 -0.55 8.42 8.08 2kvzA7 LYS 41 HA -0.58 0.07 0.55 -0.75 4.32 3.61 2kvzA7 LYS 41 HB2 -0.15 0.13 -0.05 -0.04 1.87 1.76 2kvzA7 LYS 41 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 2kvzA7 LYS 41 HG2 -0.03 -0.02 0.13 -0.04 1.46 1.50 2kvzA7 LYS 41 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.34 2kvzA7 LYS 41 HD2 -0.02 0.16 0.03 -0.04 1.69 1.81 2kvzA7 LYS 41 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2kvzA7 LYS 41 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2kvzA7 LYS 41 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.91 2kvzA7 ILE 42 H -0.62 0.17 0.11 -0.55 8.25 7.36 2kvzA7 ILE 42 HA -0.17 0.15 0.69 -0.75 4.18 4.10 2kvzA7 ILE 42 HB -0.36 -0.01 0.03 -0.04 1.89 1.50 2kvzA7 ILE 42 HG12 -0.22 0.00 -0.21 -0.04 1.49 1.02 2kvzA7 ILE 42 HG13 -0.28 0.21 -0.17 -0.04 1.21 0.94 2kvzA7 ILE 42 HG23 -0.17 0.02 -0.14 -0.04 0.93 0.59 2kvzA7 ILE 42 HD13 -0.36 -0.00 -0.06 -0.04 0.88 0.42 2kvzA7 LYS 43 H -0.07 0.21 0.16 -0.55 8.42 8.16 2kvzA7 LYS 43 HA -0.00 0.05 0.30 -0.75 4.32 3.91 2kvzA7 LYS 43 HB2 -0.06 -0.02 -0.20 -0.04 1.87 1.54 2kvzA7 LYS 43 HB3 0.05 0.13 -0.12 -0.04 1.79 1.81 2kvzA7 LYS 43 HG2 0.09 0.03 0.13 -0.04 1.46 1.67 2kvzA7 LYS 43 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 2kvzA7 LYS 43 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 2kvzA7 LYS 43 HD3 0.09 -0.00 -0.01 -0.04 1.68 1.72 2kvzA7 LYS 43 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2kvzA7 LYS 43 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 2kvzA7 GLY 44 H 0.01 0.02 -0.38 -0.55 8.43 7.53 2kvzA7 GLY 44 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 2kvzA7 GLY 44 HA3 0.03 0.11 0.51 -0.51 4.01 4.15 2kvzA7 TYR 45 H 0.09 -0.02 -0.26 -0.55 8.29 7.54 2kvzA7 TYR 45 HA -0.03 0.14 0.90 -0.75 4.56 4.82 2kvzA7 TYR 45 HB2 -0.31 -0.04 0.01 -0.04 3.06 2.68 2kvzA7 TYR 45 HB3 -0.03 -0.09 -0.07 -0.04 2.98 2.75 2kvzA7 TYR 45 HD2 0.05 -0.02 -0.49 -0.04 7.15 6.65 2kvzA7 TYR 45 HE2 0.03 -0.06 -0.03 -0.04 6.85 6.75 2kvzA7 THR 46 H 0.15 0.56 0.18 -0.55 8.28 8.62 2kvzA7 THR 46 HA 0.09 0.08 0.68 -0.75 4.39 4.48 2kvzA7 THR 46 HB 0.02 0.02 0.03 -0.04 4.32 4.35 2kvzA7 THR 46 HG23 0.02 0.04 -0.05 -0.04 1.22 1.18 2kvzA7 LEU 47 H 0.18 0.14 0.06 -0.55 8.37 8.20 2kvzA7 LEU 47 HA 0.16 0.04 0.36 -0.75 4.35 4.15 2kvzA7 LEU 47 HB2 0.11 -0.02 0.01 -0.04 1.64 1.70 2kvzA7 LEU 47 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 2kvzA7 LEU 47 HG -0.22 -0.00 -0.36 -0.04 1.64 1.03 2kvzA7 LEU 47 HD13 -0.41 0.04 -0.19 -0.04 0.93 0.32 2kvzA7 LEU 47 HD23 -0.55 -0.01 -0.14 -0.04 0.89 0.15 2kvzA7 LEU 48 H -0.01 0.64 0.48 -0.55 8.37 8.94 2kvzA7 LEU 48 HA 0.02 0.11 0.73 -0.75 4.35 4.46 2kvzA7 LEU 48 HB2 0.04 -0.09 0.02 -0.04 1.64 1.57 2kvzA7 LEU 48 HB3 -0.00 0.07 0.14 -0.04 1.64 1.81 2kvzA7 LEU 48 HG 0.00 0.02 -0.18 -0.04 1.64 1.44 2kvzA7 LEU 48 HD13 0.02 -0.01 0.03 -0.04 0.93 0.94 2kvzA7 LEU 48 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2kvzA7 LYS 49 H -0.08 0.32 0.21 -0.55 8.42 8.32 2kvzA7 LYS 49 HA -0.11 0.04 0.36 -0.75 4.32 3.85 2kvzA7 LYS 49 HB2 -0.02 0.23 -0.10 -0.04 1.87 1.94 2kvzA7 LYS 49 HB3 -0.01 -0.04 -0.18 -0.04 1.79 1.52 2kvzA7 LYS 49 HG2 0.02 0.20 0.06 -0.04 1.46 1.71 2kvzA7 LYS 49 HG3 -0.01 -0.04 0.12 -0.04 1.46 1.49 2kvzA7 LYS 49 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2kvzA7 LYS 49 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.58 2kvzA7 LYS 49 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 2kvzA7 LYS 49 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 2kvzA7 TYR 50 H -0.01 0.14 0.12 -0.55 8.29 7.98 2kvzA7 TYR 50 HA -0.06 0.15 0.91 -0.75 4.56 4.80 2kvzA7 TYR 50 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.06 2kvzA7 TYR 50 HB3 -0.03 0.13 -0.05 -0.04 2.98 2.99 2kvzA7 TYR 50 HD2 -0.06 0.01 0.05 -0.04 7.15 7.11 2kvzA7 TYR 50 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.72 2kvzA7 ASP 51 H 0.11 0.29 0.25 -0.55 8.40 8.50 2kvzA7 ASP 51 HA 0.03 0.17 0.70 -0.75 4.63 4.78 2kvzA7 ASP 51 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 2kvzA7 ASP 51 HB3 0.01 0.11 0.22 -0.04 2.70 3.00 2kvzA7 SER 52 H 0.00 0.04 -0.01 -0.55 8.46 7.95 2kvzA7 SER 52 HA -0.01 0.19 0.85 -0.75 4.49 4.76 2kvzA7 SER 52 HB2 -0.07 -0.06 -0.01 -0.04 3.95 3.77 2kvzA7 SER 52 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.90 2kvzA7 GLU 53 H -0.02 0.18 0.07 -0.55 8.60 8.29 2kvzA7 GLU 53 HA -0.03 0.06 0.58 -0.75 4.29 4.14 2kvzA7 GLU 53 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 2kvzA7 GLU 53 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 2kvzA7 GLU 53 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 2kvzA7 GLU 53 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 2kvzA7 ILE 54 H -0.14 0.16 0.19 -0.55 8.25 7.92 2kvzA7 ILE 54 HA -0.30 0.14 0.24 -0.75 4.18 3.51 2kvzA7 ILE 54 HB -0.34 -0.00 0.16 -0.04 1.89 1.66 2kvzA7 ILE 54 HG12 -0.13 -0.06 0.11 -0.04 1.49 1.37 2kvzA7 ILE 54 HG13 -0.17 0.08 -0.18 -0.04 1.21 0.90 2kvzA7 ILE 54 HG23 -0.52 0.02 0.02 -0.04 0.93 0.42 2kvzA7 ILE 54 HD13 -0.06 -0.01 0.04 -0.04 0.88 0.81 2kvzA7 LEU 55 H -0.16 -0.01 -0.44 -0.55 8.37 7.21 2kvzA7 LEU 55 HA -0.22 0.24 0.68 -0.75 4.35 4.29 2kvzA7 LEU 55 HB2 -0.09 -0.05 0.05 -0.04 1.64 1.50 2kvzA7 LEU 55 HB3 -0.08 -0.02 0.01 -0.04 1.64 1.51 2kvzA7 LEU 55 HG -0.07 0.02 0.16 -0.04 1.64 1.70 2kvzA7 LEU 55 HD13 -0.08 0.02 0.05 -0.04 0.93 0.88 2kvzA7 LEU 55 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.82 2kvzA7 GLY 56 H -0.28 0.08 -0.60 -0.55 8.43 7.08 2kvzA7 GLY 56 HA2 -0.06 0.13 0.63 -0.51 4.01 4.19 2kvzA7 GLY 56 HA3 -0.04 0.04 0.26 -0.51 4.01 3.76 2kvzA7 VAL 57 H 0.00 0.09 0.07 -0.55 8.24 7.85 2kvzA7 VAL 57 HA 0.13 0.25 0.67 -0.75 4.13 4.43 2kvzA7 VAL 57 HB 0.02 -0.08 -0.40 -0.04 2.12 1.62 2kvzA7 VAL 57 HG13 -0.00 0.01 -0.31 -0.04 0.97 0.62 2kvzA7 VAL 57 HG23 -0.06 -0.00 -0.15 -0.04 0.95 0.69 2kvzA7 PHE 58 H 0.29 0.74 0.17 -0.55 8.34 8.98 2kvzA7 PHE 58 HA -0.06 -0.02 0.43 -0.75 4.62 4.22 2kvzA7 PHE 58 HB2 -0.01 0.09 0.20 -0.04 3.15 3.39 2kvzA7 PHE 58 HB3 -0.01 0.04 -0.14 -0.04 3.06 2.92 2kvzA7 PHE 58 HD2 0.03 0.15 -0.24 -0.04 7.28 7.18 2kvzA7 PHE 58 HE2 -0.01 -0.07 -0.27 -0.04 7.38 7.00 2kvzA7 PHE 58 HZ -0.09 -0.05 -0.42 -0.04 7.32 6.71 2kvzA7 THR 59 H -0.07 0.11 0.17 -0.55 8.28 7.95 2kvzA7 THR 59 HA -0.05 0.09 0.58 -0.75 4.39 4.25 2kvzA7 THR 59 HB 0.04 -0.20 0.18 -0.04 4.32 4.30 2kvzA7 THR 59 HG23 -0.03 0.03 0.04 -0.04 1.22 1.22 2kvzA7 GLU 60 H 0.19 0.07 0.16 -0.55 8.60 8.47 2kvzA7 GLU 60 HA 0.32 0.15 0.65 -0.75 4.29 4.66 2kvzA7 GLU 60 HB2 0.38 0.02 0.10 -0.04 2.09 2.54 2kvzA7 GLU 60 HB3 0.16 -0.06 0.13 -0.04 1.99 2.17 2kvzA7 GLU 60 HG2 0.06 0.01 -0.22 -0.04 2.34 2.15 2kvzA7 GLU 60 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 2kvzA7 SER 61 H 0.08 -0.05 0.04 -0.55 8.46 7.98 2kvzA7 SER 61 HA 0.04 0.18 0.60 -0.75 4.49 4.56 2kvzA7 SER 61 HB2 0.02 -0.06 0.02 -0.04 3.95 3.89 2kvzA7 SER 61 HB3 0.01 0.10 0.00 -0.04 3.93 4.00 2kvzA7 PRO 62 HA 0.02 0.36 0.55 -0.51 4.44 4.86 2kvzA7 PRO 62 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.22 2kvzA7 PRO 62 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2kvzA7 PRO 62 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 2kvzA7 PRO 62 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2kvzA7 PRO 62 HD2 0.01 0.03 0.22 -0.04 3.68 3.89 2kvzA7 PRO 62 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 2kvzA7 GLN 63 H -0.08 0.25 0.32 -0.55 8.47 8.41 2kvzA7 GLN 63 HA -0.06 0.09 0.66 -0.75 4.36 4.29 2kvzA7 GLN 63 HB2 -0.11 0.04 0.07 -0.04 2.15 2.11 2kvzA7 GLN 63 HB3 -0.25 -0.03 0.10 -0.04 2.02 1.79 2kvzA7 GLN 63 HG2 -0.14 0.00 -0.34 -0.04 2.40 1.88 2kvzA7 GLN 63 HG3 -0.08 -0.01 0.01 -0.04 2.39 2.27 2kvzA7 GLN 63 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 2kvzA7 GLN 63 HE22 -0.05 -0.00 -0.00 -0.04 7.69 7.59 2kvzA7 THR 64 H -0.06 0.16 0.17 -0.55 8.28 8.00 2kvzA7 THR 64 HA -0.07 0.19 0.82 -0.75 4.39 4.57 2kvzA7 THR 64 HB -0.04 -0.03 0.14 -0.04 4.32 4.34 2kvzA7 THR 64 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 2kvzA7 ILE 65 H -0.11 0.85 0.25 -0.55 8.25 8.69 2kvzA7 ILE 65 HA -0.10 0.09 0.83 -0.75 4.18 4.24 2kvzA7 ILE 65 HB -0.15 -0.06 0.17 -0.04 1.89 1.81 2kvzA7 ILE 65 HG12 -0.22 0.06 -0.27 -0.04 1.49 1.02 2kvzA7 ILE 65 HG13 -0.18 -0.00 -0.16 -0.04 1.21 0.83 2kvzA7 ILE 65 HG23 -0.19 -0.01 -0.15 -0.04 0.93 0.55 2kvzA7 ILE 65 HD13 -0.15 0.03 -0.31 -0.04 0.88 0.41 2kvzA7 ASN 66 H -0.05 0.18 0.09 -0.55 8.53 8.20 2kvzA7 ASN 66 HA -0.07 0.22 0.84 -0.75 4.76 5.00 2kvzA7 ASN 66 HB2 -0.02 -0.07 0.23 -0.04 2.88 2.98 2kvzA7 ASN 66 HB3 -0.02 0.05 0.02 -0.04 2.79 2.80 2kvzA7 ASN 66 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.95 2kvzA7 ASN 66 HD22 -0.03 0.02 -0.08 -0.04 7.74 7.62 2kvzA7 ILE 67 H -0.15 0.73 0.28 -0.55 8.25 8.56 2kvzA7 ILE 67 HA 0.02 0.05 0.81 -0.75 4.18 4.31 2kvzA7 ILE 67 HB -0.29 0.01 0.24 -0.04 1.89 1.81 2kvzA7 ILE 67 HG12 0.19 -0.04 -0.11 -0.04 1.49 1.48 2kvzA7 ILE 67 HG13 -0.20 0.07 -0.09 -0.04 1.21 0.94 2kvzA7 ILE 67 HG23 -0.38 -0.01 -0.13 -0.04 0.93 0.37 2kvzA7 ILE 67 HD13 -0.17 -0.01 -0.12 -0.04 0.88 0.53 2kvzA7 ILE 68 H -0.11 0.37 0.20 -0.55 8.25 8.16 2kvzA7 ILE 68 HA -0.07 0.19 0.64 -0.75 4.18 4.19 2kvzA7 ILE 68 HB -0.04 0.01 0.19 -0.04 1.89 2.01 2kvzA7 ILE 68 HG12 -0.01 0.01 -0.14 -0.04 1.49 1.31 2kvzA7 ILE 68 HG13 -0.03 0.06 -0.17 -0.04 1.21 1.04 2kvzA7 ILE 68 HG23 0.03 0.05 -0.24 -0.04 0.93 0.73 2kvzA7 ILE 68 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 2kvzA7 TYR 69 H 0.08 0.93 0.32 -0.55 8.29 9.07 2kvzA7 TYR 69 HA 0.10 0.01 0.81 -0.75 4.56 4.73 2kvzA7 TYR 69 HB2 0.21 0.07 0.05 -0.04 3.06 3.34 2kvzA7 TYR 69 HB3 0.36 -0.07 -0.16 -0.04 2.98 3.07 2kvzA7 TYR 69 HD2 0.04 0.01 -0.27 -0.04 7.15 6.89 2kvzA7 TYR 69 HE2 0.20 -0.01 -0.12 -0.04 6.85 6.87 2kvzA7 GLN 70 H 0.19 0.78 0.29 -0.55 8.47 9.18 2kvzA7 GLN 70 HA 0.09 0.01 0.88 -0.75 4.36 4.59 2kvzA7 GLN 70 HB2 0.05 -0.02 0.05 -0.04 2.15 2.19 2kvzA7 GLN 70 HB3 0.05 0.11 0.06 -0.04 2.02 2.20 2kvzA7 GLN 70 HG2 -0.03 0.11 -0.37 -0.04 2.40 2.07 2kvzA7 GLN 70 HG3 0.01 -0.07 0.03 -0.04 2.39 2.32 2kvzA7 GLN 70 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 2kvzA7 GLN 70 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 2kvzA7 LYS 71 H -0.10 0.06 0.15 -0.55 8.42 7.97 2kvzA7 LYS 71 HA -0.79 0.08 0.64 -0.75 4.32 3.50 2kvzA7 LYS 71 HB2 -0.49 -0.06 0.13 -0.04 1.87 1.41 2kvzA7 LYS 71 HB3 -0.19 -0.06 0.17 -0.04 1.79 1.67 2kvzA7 LYS 71 HG2 -0.22 0.19 -0.23 -0.04 1.46 1.15 2kvzA7 LYS 71 HG3 -0.48 0.09 0.03 -0.04 1.46 1.06 2kvzA7 LYS 71 HD2 -0.12 -0.05 0.02 -0.04 1.69 1.50 2kvzA7 LYS 71 HD3 -0.10 -0.07 -0.00 -0.04 1.68 1.47 2kvzA7 LYS 71 HE2 -0.09 0.06 -0.02 -0.04 2.99 2.90 2kvzA7 LYS 71 HE3 -0.08 0.06 0.01 -0.04 2.99 2.93 2kvzA7 LYS 72 H -0.24 0.20 0.28 -0.55 8.42 8.11 2kvzA7 LYS 72 HA -0.10 -0.03 0.40 -0.75 4.32 3.84 2kvzA7 LYS 72 HB2 -0.01 0.06 -0.01 -0.04 1.87 1.87 2kvzA7 LYS 72 HB3 -0.07 -0.04 -0.01 -0.04 1.79 1.63 2kvzA7 LYS 72 HG2 -0.10 0.27 0.12 -0.04 1.46 1.71 2kvzA7 LYS 72 HG3 -0.05 -0.02 -0.09 -0.04 1.46 1.26 2kvzA7 LYS 72 HD2 0.00 0.02 -0.11 -0.04 1.69 1.56 2kvzA7 LYS 72 HD3 -0.06 -0.03 -0.20 -0.04 1.68 1.35 2kvzA7 LYS 72 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.81 2kvzA7 LYS 72 HE3 -0.02 -0.04 -0.07 -0.04 2.99 2.81 2kvzA7 ALA 73 H -0.10 0.04 0.14 -0.55 8.40 7.93 2kvzA7 ALA 73 HA -0.08 0.23 0.75 -0.75 4.34 4.49 2kvzA7 ALA 73 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.38 2kvzA7 PRO 74 HA -0.13 0.12 0.42 -0.51 4.44 4.34 2kvzA7 PRO 74 HB2 -0.10 -0.01 -0.09 -0.04 2.28 2.04 2kvzA7 PRO 74 HB3 -0.08 0.07 0.08 -0.04 2.02 2.05 2kvzA7 PRO 74 HG2 -0.07 -0.07 0.11 -0.04 2.03 1.95 2kvzA7 PRO 74 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 2kvzA7 PRO 74 HD2 -0.07 0.06 0.25 -0.04 3.68 3.88 2kvzA7 PRO 74 HD3 -0.06 0.19 0.14 -0.04 3.65 3.88 2kvzA7 GLU 75 H -0.15 0.03 -0.24 -0.55 8.60 7.70 2kvzA7 GLU 75 HA -0.13 -0.11 0.33 -0.75 4.29 3.62 2kvzA7 GLU 75 HB2 -0.59 0.26 -0.27 -0.04 2.09 1.45 2kvzA7 GLU 75 HB3 -0.20 -0.04 0.05 -0.04 1.99 1.76 2kvzA7 GLU 75 HG2 -0.32 -0.03 -0.01 -0.04 2.34 1.94 2kvzA7 GLU 75 HG3 -0.20 -0.14 -0.15 -0.04 2.34 1.81 2kvzA7 GLN 76 H -0.08 0.04 0.04 -0.55 8.47 7.92 2kvzA7 GLN 76 HA -0.08 0.24 0.46 -0.75 4.36 4.23 2kvzA7 GLN 76 HB2 -0.03 -0.05 0.02 -0.04 2.15 2.05 2kvzA7 GLN 76 HB3 -0.03 0.04 0.11 -0.04 2.02 2.09 2kvzA7 GLN 76 HG2 -0.06 0.09 -0.09 -0.04 2.40 2.30 2kvzA7 GLN 76 HG3 -0.08 -0.14 -0.12 -0.04 2.39 2.01 2kvzA7 GLN 76 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.88 2kvzA7 GLN 76 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 2kvzA7 ALA 77 H -0.01 -0.09 -0.38 -0.55 8.40 7.36 2kvzA7 ALA 77 HA 0.02 0.17 0.61 -0.75 4.34 4.38 2kvzA7 ALA 77 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 2kvzA7 LEU 78 H 0.04 0.10 0.16 -0.55 8.37 8.12 2kvzA7 LEU 78 HA 0.07 0.35 0.70 -0.75 4.35 4.73 2kvzA7 LEU 78 HB2 0.03 -0.05 0.07 -0.04 1.64 1.65 2kvzA7 LEU 78 HB3 0.04 0.03 0.15 -0.04 1.64 1.82 2kvzA7 LEU 78 HG 0.03 -0.04 -0.01 -0.04 1.64 1.57 2kvzA7 LEU 78 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2kvzA7 LEU 78 HD23 0.04 0.04 -0.07 -0.04 0.89 0.87 2kvzA7 GLU 79 H 0.06 -0.08 -0.19 -0.55 8.60 7.84 2kvzA7 GLU 79 HA 0.01 0.17 0.67 -0.75 4.29 4.38 2kvzA7 GLU 79 HB2 -0.10 0.04 -0.03 -0.04 2.09 1.97 2kvzA7 GLU 79 HB3 -0.01 0.02 0.06 -0.04 1.99 2.01 2kvzA7 GLU 79 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 2kvzA7 GLU 79 HG3 0.05 -0.16 0.06 -0.04 2.34 2.25 2kvzA7 HIS 80 H 0.17 -0.03 -0.19 -0.55 8.41 7.81 2kvzA7 HIS 80 HA 0.05 0.16 0.77 -0.75 4.63 4.86 2kvzA7 HIS 80 HB2 0.11 0.02 -0.01 -0.04 3.26 3.34 2kvzA7 HIS 80 HB3 0.14 0.06 -0.10 -0.04 3.20 3.26 2kvzA7 HIS 80 HD2 -0.02 0.04 -0.02 -0.04 6.97 6.92 2kvzA7 HIS 80 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2kvzA7 HIS 81 H -0.10 0.15 -0.00 -0.55 8.41 7.90 2kvzA7 HIS 81 HA 0.12 0.25 0.96 -0.75 4.63 5.21 2kvzA7 HIS 81 HB2 0.04 0.00 -0.02 -0.04 3.26 3.24 2kvzA7 HIS 81 HB3 0.03 0.05 -0.08 -0.04 3.20 3.17 2kvzA7 HIS 81 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.94 2kvzA7 HIS 81 HE1 -0.00 0.00 0.03 -0.04 7.75 7.74 2kvzA7 HIS 82 H 0.28 0.31 -0.02 -0.55 8.41 8.43 2kvzA7 HIS 82 HA -0.00 0.11 0.91 -0.75 4.63 4.89 2kvzA7 HIS 82 HB2 0.01 0.06 0.15 -0.04 3.26 3.44 2kvzA7 HIS 82 HB3 -0.04 -0.02 -0.03 -0.04 3.20 3.07 2kvzA7 HIS 82 HD2 0.00 -0.13 -0.32 -0.04 6.97 6.47 2kvzA7 HIS 82 HE1 -0.11 0.06 -0.08 -0.04 7.75 7.58 2kvzA7 HIS 83 H 0.05 0.21 0.12 -0.55 8.41 8.24 2kvzA7 HIS 83 HA 0.07 0.13 0.88 -0.75 4.63 4.95 2kvzA7 HIS 83 HB2 0.07 -0.01 -0.15 -0.04 3.26 3.13 2kvzA7 HIS 83 HB3 -0.03 0.01 0.06 -0.04 3.20 3.19 2kvzA7 HIS 83 HD2 -0.01 -0.04 -0.03 -0.04 6.97 6.83 2kvzA7 HIS 83 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 2kvzA7 HIS 84 H -0.21 0.09 0.14 -0.55 8.41 7.89 2kvzA7 HIS 84 HA -0.29 0.12 0.51 -0.75 4.63 4.21 2kvzA7 HIS 84 HB2 -0.28 -0.00 0.07 -0.04 3.26 3.01 2kvzA7 HIS 84 HB3 -0.17 -0.06 0.10 -0.04 3.20 3.03 2kvzA7 HIS 84 HD2 -0.07 0.03 0.01 -0.04 6.97 6.91 2kvzA7 HIS 84 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 2kvzA7 HIS 85 H -0.03 0.17 0.06 -0.55 8.41 8.06 2kvzA7 HIS 85 HA -0.04 0.26 0.63 -0.75 4.63 4.72 2kvzA7 HIS 85 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 2kvzA7 HIS 85 HB3 0.00 0.01 0.06 -0.04 3.20 3.23 2kvzA7 HIS 85 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.81 2kvzA7 HIS 85 HE1 0.07 -0.03 -0.04 -0.04 7.75 7.71