============================================================================= 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 26.403 7.841 -7.041 -99.200 -91.000 TYR 13 0.840 -4.737 1.825 -1.759 -99.200 -91.000 TYR 26 0.840 3.648 6.329 -6.361 -99.200 -91.000 PHE 31 1.000 16.295 6.215 8.343 -99.200 -91.000 TYR 35 0.840 4.314 2.783 7.522 -99.200 -91.000 TYR 45 0.840 -13.365 -5.340 -5.290 -99.200 -91.000 TYR 50 0.840 -2.809 -4.152 5.971 -99.200 -91.000 PHE 58 1.000 7.288 7.155 6.152 -99.200 -91.000 TYR 69 0.840 -8.633 -2.956 -1.184 -99.200 -91.000 HIS 80 0.900 -20.640 -24.429 -6.704 -99.200 -91.000 HIS 81 0.900 -25.127 -23.314 -1.995 -99.200 -91.000 HIS 82 0.900 -26.030 -21.691 -10.576 -99.200 -91.000 HIS 83 0.900 -31.655 -17.534 -6.970 -99.200 -91.000 HIS 84 0.900 -35.955 -23.101 -11.201 -99.200 -91.000 HIS 85 0.900 -31.643 -27.056 -10.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvzA2 MET 1 HA 0.02 -0.11 0.21 -0.75 4.52 3.88 2kvzA2 MET 1 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 2kvzA2 MET 1 HB3 0.01 0.05 -0.08 -0.04 2.03 1.97 2kvzA2 MET 1 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 2kvzA2 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.53 2kvzA2 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2kvzA2 ASP 2 H -0.01 0.08 0.09 -0.55 8.40 8.01 2kvzA2 ASP 2 HA -0.17 0.16 0.57 -0.75 4.63 4.44 2kvzA2 ASP 2 HB2 -0.26 -0.04 0.10 -0.04 2.71 2.46 2kvzA2 ASP 2 HB3 -0.51 -0.00 0.04 -0.04 2.70 2.19 2kvzA2 PHE 3 H 0.09 0.03 -0.06 -0.55 8.34 7.86 2kvzA2 PHE 3 HA -0.01 0.21 0.95 -0.75 4.62 5.01 2kvzA2 PHE 3 HB2 -0.02 -0.03 0.13 -0.04 3.15 3.19 2kvzA2 PHE 3 HB3 -0.01 0.03 0.00 -0.04 3.06 3.03 2kvzA2 PHE 3 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.23 2kvzA2 PHE 3 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2kvzA2 PHE 3 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2kvzA2 GLY 4 H 0.06 0.31 0.11 -0.55 8.43 8.36 2kvzA2 GLY 4 HA2 0.03 0.08 0.59 -0.51 4.01 4.21 2kvzA2 GLY 4 HA3 0.01 0.08 0.15 -0.51 4.01 3.75 2kvzA2 LYS 5 H -0.01 0.14 0.11 -0.55 8.42 8.10 2kvzA2 LYS 5 HA 0.01 0.22 0.88 -0.75 4.32 4.67 2kvzA2 LYS 5 HB2 -0.06 -0.07 0.18 -0.04 1.87 1.88 2kvzA2 LYS 5 HB3 -0.01 0.25 0.05 -0.04 1.79 2.04 2kvzA2 LYS 5 HG2 -0.04 -0.04 -0.01 -0.04 1.46 1.32 2kvzA2 LYS 5 HG3 0.00 0.05 -0.06 -0.04 1.46 1.41 2kvzA2 LYS 5 HD2 0.00 -0.10 -0.24 -0.04 1.69 1.31 2kvzA2 LYS 5 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 2kvzA2 LYS 5 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 2kvzA2 LYS 5 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.87 2kvzA2 PRO 6 HA -0.01 0.07 0.54 -0.51 4.44 4.53 2kvzA2 PRO 6 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.24 2kvzA2 PRO 6 HB3 -0.01 0.03 -0.00 -0.04 2.02 2.00 2kvzA2 PRO 6 HG2 0.01 -0.01 0.18 -0.04 2.03 2.17 2kvzA2 PRO 6 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2kvzA2 PRO 6 HD2 0.02 0.12 0.27 -0.04 3.68 4.05 2kvzA2 PRO 6 HD3 0.01 0.33 0.39 -0.04 3.65 4.34 2kvzA2 ASN 7 H 0.00 0.21 0.09 -0.55 8.53 8.29 2kvzA2 ASN 7 HA 0.08 0.16 0.48 -0.75 4.76 4.73 2kvzA2 ASN 7 HB2 0.09 0.05 0.03 -0.04 2.88 3.00 2kvzA2 ASN 7 HB3 -0.03 0.00 0.20 -0.04 2.79 2.92 2kvzA2 ASN 7 HD21 -0.23 0.30 -0.20 -0.04 7.03 6.87 2kvzA2 ASN 7 HD22 -0.65 -0.06 -0.34 -0.04 7.74 6.64 2kvzA2 GLN 8 H 0.06 0.38 -0.03 -0.55 8.47 8.34 2kvzA2 GLN 8 HA 0.06 0.19 0.81 -0.75 4.36 4.66 2kvzA2 GLN 8 HB2 0.01 -0.01 -0.30 -0.04 2.15 1.80 2kvzA2 GLN 8 HB3 0.03 0.01 0.05 -0.04 2.02 2.08 2kvzA2 GLN 8 HG2 0.11 -0.02 -0.35 -0.04 2.40 2.11 2kvzA2 GLN 8 HG3 0.04 0.02 -0.16 -0.04 2.39 2.25 2kvzA2 GLN 8 HE21 0.00 -0.02 -0.14 -0.04 6.97 6.77 2kvzA2 GLN 8 HE22 -0.21 -0.01 -0.07 -0.04 7.69 7.36 2kvzA2 VAL 9 H 0.12 0.75 0.18 -0.55 8.24 8.74 2kvzA2 VAL 9 HA 0.01 0.27 0.89 -0.75 4.13 4.54 2kvzA2 VAL 9 HB -0.01 0.06 0.22 -0.04 2.12 2.34 2kvzA2 VAL 9 HG13 -0.27 -0.03 -0.30 -0.04 0.97 0.33 2kvzA2 VAL 9 HG23 -0.08 -0.02 -0.03 -0.04 0.95 0.78 2kvzA2 THR 10 H 0.01 0.94 0.40 -0.55 8.28 9.08 2kvzA2 THR 10 HA 0.03 0.11 0.65 -0.75 4.39 4.44 2kvzA2 THR 10 HB 0.02 -0.07 0.20 -0.04 4.32 4.44 2kvzA2 THR 10 HG23 0.04 -0.01 -0.17 -0.04 1.22 1.03 2kvzA2 VAL 11 H -0.13 0.81 0.34 -0.55 8.24 8.72 2kvzA2 VAL 11 HA -0.16 0.10 0.90 -0.75 4.13 4.22 2kvzA2 VAL 11 HB -0.18 0.01 0.34 -0.04 2.12 2.25 2kvzA2 VAL 11 HG13 -0.41 -0.01 -0.11 -0.04 0.97 0.40 2kvzA2 VAL 11 HG23 -0.09 0.01 -0.02 -0.04 0.95 0.81 2kvzA2 ASN 12 H -0.16 0.78 0.37 -0.55 8.53 8.97 2kvzA2 ASN 12 HA -0.13 0.09 0.81 -0.75 4.76 4.76 2kvzA2 ASN 12 HB2 -0.05 -0.01 0.12 -0.04 2.88 2.90 2kvzA2 ASN 12 HB3 -0.02 -0.01 -0.09 -0.04 2.79 2.62 2kvzA2 ASN 12 HD21 -0.02 -0.03 -0.08 -0.04 7.03 6.86 2kvzA2 ASN 12 HD22 -0.00 0.01 -0.08 -0.04 7.74 7.63 2kvzA2 TYR 13 H 0.05 0.24 0.08 -0.55 8.29 8.11 2kvzA2 TYR 13 HA 0.18 0.28 0.96 -0.75 4.56 5.23 2kvzA2 TYR 13 HB2 0.00 -0.04 0.18 -0.04 3.06 3.16 2kvzA2 TYR 13 HB3 0.15 -0.00 0.05 -0.04 2.98 3.14 2kvzA2 TYR 13 HD2 0.19 0.10 -0.06 -0.04 7.15 7.34 2kvzA2 TYR 13 HE2 0.05 0.02 0.02 -0.04 6.85 6.90 2kvzA2 LEU 14 H 0.15 0.91 0.27 -0.55 8.37 9.16 2kvzA2 LEU 14 HA 0.07 0.06 0.21 -0.75 4.35 3.93 2kvzA2 LEU 14 HB2 0.05 0.01 -0.13 -0.04 1.64 1.52 2kvzA2 LEU 14 HB3 0.04 -0.05 -0.16 -0.04 1.64 1.44 2kvzA2 LEU 14 HG 0.02 0.03 -0.31 -0.04 1.64 1.34 2kvzA2 LEU 14 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2kvzA2 LEU 14 HD23 0.02 0.05 -0.40 -0.04 0.89 0.51 2kvzA2 ASP 15 H 0.04 0.46 0.12 -0.55 8.40 8.47 2kvzA2 ASP 15 HA 0.09 0.23 0.87 -0.75 4.63 5.06 2kvzA2 ASP 15 HB2 -0.02 0.16 0.16 -0.04 2.71 2.97 2kvzA2 ASP 15 HB3 0.03 -0.18 0.14 -0.04 2.70 2.65 2kvzA2 GLU 16 H 0.07 0.16 0.21 -0.55 8.60 8.50 2kvzA2 GLU 16 HA 0.04 0.21 0.48 -0.75 4.29 4.27 2kvzA2 GLU 16 HB2 0.06 0.10 0.15 -0.04 2.09 2.37 2kvzA2 GLU 16 HB3 0.05 -0.03 0.14 -0.04 1.99 2.11 2kvzA2 GLU 16 HG2 0.03 0.00 -0.08 -0.04 2.34 2.25 2kvzA2 GLU 16 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 2kvzA2 ASN 17 H 0.04 0.02 -0.00 -0.55 8.53 8.04 2kvzA2 ASN 17 HA 0.02 0.22 0.65 -0.75 4.76 4.90 2kvzA2 ASN 17 HB2 0.02 0.07 0.12 -0.04 2.88 3.05 2kvzA2 ASN 17 HB3 0.03 0.02 0.09 -0.04 2.79 2.88 2kvzA2 ASN 17 HD21 0.02 0.05 -0.01 -0.04 7.03 7.04 2kvzA2 ASN 17 HD22 0.02 0.02 -0.04 -0.04 7.74 7.69 2kvzA2 ASN 18 H 0.03 0.05 -1.12 -0.55 8.53 6.95 2kvzA2 ASN 18 HA 0.03 0.16 0.12 -0.75 4.76 4.31 2kvzA2 ASN 18 HB2 0.02 0.21 -0.30 -0.04 2.88 2.77 2kvzA2 ASN 18 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 2kvzA2 ASN 18 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2kvzA2 ASN 18 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 2kvzA2 THR 19 H 0.02 -0.08 -0.36 -0.55 8.28 7.32 2kvzA2 THR 19 HA 0.01 0.23 0.89 -0.75 4.39 4.77 2kvzA2 THR 19 HB 0.01 -0.10 -0.01 -0.04 4.32 4.18 2kvzA2 THR 19 HG23 0.00 0.04 -0.15 -0.04 1.22 1.08 2kvzA2 SER 20 H 0.02 0.18 0.06 -0.55 8.46 8.17 2kvzA2 SER 20 HA 0.04 0.18 0.39 -0.75 4.49 4.35 2kvzA2 SER 20 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 2kvzA2 SER 20 HB3 0.02 -0.00 0.12 -0.04 3.93 4.02 2kvzA2 ILE 21 H -0.01 0.45 0.40 -0.55 8.25 8.54 2kvzA2 ILE 21 HA -0.07 0.09 0.55 -0.75 4.18 4.00 2kvzA2 ILE 21 HB -0.24 -0.02 0.05 -0.04 1.89 1.63 2kvzA2 ILE 21 HG12 -0.14 0.13 -0.05 -0.04 1.49 1.39 2kvzA2 ILE 21 HG13 -0.30 0.00 -0.17 -0.04 1.21 0.70 2kvzA2 ILE 21 HG23 -0.15 0.01 -0.00 -0.04 0.93 0.75 2kvzA2 ILE 21 HD13 -0.72 -0.03 -0.13 -0.04 0.88 -0.04 2kvzA2 ALA 22 H -0.00 0.21 0.01 -0.55 8.40 8.07 2kvzA2 ALA 22 HA -0.08 0.21 0.83 -0.75 4.34 4.55 2kvzA2 ALA 22 HB3 -0.19 -0.01 0.01 -0.04 1.41 1.17 2kvzA2 PRO 23 HA 0.01 0.01 0.41 -0.51 4.44 4.37 2kvzA2 PRO 23 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2kvzA2 PRO 23 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2kvzA2 PRO 23 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 2kvzA2 PRO 23 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2kvzA2 PRO 23 HD2 -0.07 0.08 0.17 -0.04 3.68 3.82 2kvzA2 PRO 23 HD3 -0.05 0.16 0.19 -0.04 3.65 3.91 2kvzA2 SER 24 H -0.03 0.07 0.18 -0.55 8.46 8.13 2kvzA2 SER 24 HA -0.07 0.12 0.58 -0.75 4.49 4.36 2kvzA2 SER 24 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.90 2kvzA2 SER 24 HB3 -0.34 -0.03 0.07 -0.04 3.93 3.59 2kvzA2 LEU 25 H -0.18 0.68 0.37 -0.55 8.37 8.70 2kvzA2 LEU 25 HA -0.13 0.11 0.81 -0.75 4.35 4.39 2kvzA2 LEU 25 HB2 0.20 0.06 0.08 -0.04 1.64 1.94 2kvzA2 LEU 25 HB3 -0.03 -0.03 0.25 -0.04 1.64 1.79 2kvzA2 LEU 25 HG 0.04 -0.03 -0.26 -0.04 1.64 1.35 2kvzA2 LEU 25 HD13 0.06 -0.01 0.00 -0.04 0.93 0.95 2kvzA2 LEU 25 HD23 0.14 -0.01 0.01 -0.04 0.89 0.99 2kvzA2 TYR 26 H -0.06 0.20 0.13 -0.55 8.29 8.01 2kvzA2 TYR 26 HA 0.01 0.19 0.74 -0.75 4.56 4.75 2kvzA2 TYR 26 HB2 0.02 -0.01 0.17 -0.04 3.06 3.20 2kvzA2 TYR 26 HB3 0.01 0.02 -0.05 -0.04 2.98 2.92 2kvzA2 TYR 26 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 2kvzA2 TYR 26 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2kvzA2 LEU 27 H 0.08 0.86 0.38 -0.55 8.37 9.15 2kvzA2 LEU 27 HA 0.12 0.08 0.66 -0.75 4.35 4.45 2kvzA2 LEU 27 HB2 0.04 0.01 0.04 -0.04 1.64 1.69 2kvzA2 LEU 27 HB3 0.02 -0.03 0.20 -0.04 1.64 1.79 2kvzA2 LEU 27 HG 0.46 -0.05 -0.25 -0.04 1.64 1.76 2kvzA2 LEU 27 HD13 0.18 0.00 0.02 -0.04 0.93 1.09 2kvzA2 LEU 27 HD23 -0.20 -0.02 -0.09 -0.04 0.89 0.54 2kvzA2 SER 28 H 0.07 0.26 0.24 -0.55 8.46 8.49 2kvzA2 SER 28 HA -0.10 0.17 0.99 -0.75 4.49 4.79 2kvzA2 SER 28 HB2 -0.08 0.04 0.06 -0.04 3.95 3.93 2kvzA2 SER 28 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 2kvzA2 GLY 29 H -0.82 0.22 0.07 -0.55 8.43 7.35 2kvzA2 GLY 29 HA2 -0.28 0.16 0.68 -0.51 4.01 4.06 2kvzA2 GLY 29 HA3 -0.82 -0.03 0.33 -0.51 4.01 2.98 2kvzA2 LEU 30 H -0.24 0.11 0.13 -0.55 8.37 7.83 2kvzA2 LEU 30 HA -0.06 0.17 0.72 -0.75 4.35 4.42 2kvzA2 LEU 30 HB2 0.04 -0.03 0.05 -0.04 1.64 1.66 2kvzA2 LEU 30 HB3 0.04 0.07 0.06 -0.04 1.64 1.78 2kvzA2 LEU 30 HG -0.03 -0.05 0.00 -0.04 1.64 1.52 2kvzA2 LEU 30 HD13 0.02 0.01 0.00 -0.04 0.93 0.93 2kvzA2 LEU 30 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 2kvzA2 PHE 31 H 0.16 0.13 0.16 -0.55 8.34 8.23 2kvzA2 PHE 31 HA 0.08 0.12 0.45 -0.75 4.62 4.51 2kvzA2 PHE 31 HB2 0.01 0.04 0.10 -0.04 3.15 3.26 2kvzA2 PHE 31 HB3 0.02 -0.02 0.11 -0.04 3.06 3.12 2kvzA2 PHE 31 HD2 0.04 0.06 -0.18 -0.04 7.28 7.15 2kvzA2 PHE 31 HE2 0.03 -0.07 -0.15 -0.04 7.38 7.15 2kvzA2 PHE 31 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 2kvzA2 ASN 32 H -0.47 0.55 0.24 -0.55 8.53 8.30 2kvzA2 ASN 32 HA -0.29 0.03 0.27 -0.75 4.76 4.02 2kvzA2 ASN 32 HB2 -0.56 -0.04 -0.15 -0.04 2.88 2.08 2kvzA2 ASN 32 HB3 -0.09 0.19 0.05 -0.04 2.79 2.90 2kvzA2 ASN 32 HD21 -0.01 0.02 0.01 -0.04 7.03 7.02 2kvzA2 ASN 32 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.67 2kvzA2 GLU 33 H 0.16 0.25 -0.32 -0.55 8.60 8.15 2kvzA2 GLU 33 HA 0.08 0.14 0.78 -0.75 4.29 4.54 2kvzA2 GLU 33 HB2 0.13 -0.01 -0.08 -0.04 2.09 2.09 2kvzA2 GLU 33 HB3 0.43 0.13 0.10 -0.04 1.99 2.60 2kvzA2 GLU 33 HG2 0.29 0.09 -0.49 -0.04 2.34 2.18 2kvzA2 GLU 33 HG3 0.13 0.01 -0.00 -0.04 2.34 2.44 2kvzA2 ALA 34 H 0.03 0.15 0.14 -0.55 8.40 8.18 2kvzA2 ALA 34 HA -0.10 0.27 0.78 -0.75 4.34 4.53 2kvzA2 ALA 34 HB3 -0.07 -0.00 0.12 -0.04 1.41 1.42 2kvzA2 TYR 35 H -0.34 0.27 0.27 -0.55 8.29 7.95 2kvzA2 TYR 35 HA -0.01 0.11 0.58 -0.75 4.56 4.48 2kvzA2 TYR 35 HB2 -0.29 0.01 0.01 -0.04 3.06 2.76 2kvzA2 TYR 35 HB3 -1.23 -0.01 -0.04 -0.04 2.98 1.66 2kvzA2 TYR 35 HD2 -0.41 -0.01 -0.33 -0.04 7.15 6.37 2kvzA2 TYR 35 HE2 -0.22 -0.05 -0.31 -0.04 6.85 6.23 2kvzA2 ASN 36 H 0.15 0.17 0.15 -0.55 8.53 8.46 2kvzA2 ASN 36 HA -0.08 0.20 0.88 -0.75 4.76 5.01 2kvzA2 ASN 36 HB2 0.06 -0.02 0.03 -0.04 2.88 2.91 2kvzA2 ASN 36 HB3 0.02 -0.00 -0.05 -0.04 2.79 2.71 2kvzA2 ASN 36 HD21 0.04 -0.04 -0.10 -0.04 7.03 6.89 2kvzA2 ASN 36 HD22 -0.00 0.02 -0.13 -0.04 7.74 7.59 2kvzA2 VAL 37 H 0.01 0.18 0.06 -0.55 8.24 7.94 2kvzA2 VAL 37 HA 0.11 0.25 0.89 -0.75 4.13 4.63 2kvzA2 VAL 37 HB 0.04 -0.04 0.05 -0.04 2.12 2.13 2kvzA2 VAL 37 HG13 0.10 0.01 -0.23 -0.04 0.97 0.81 2kvzA2 VAL 37 HG23 0.11 0.01 -0.21 -0.04 0.95 0.82 2kvzA2 PRO 38 HA 0.08 0.03 0.47 -0.51 4.44 4.51 2kvzA2 PRO 38 HB2 0.12 -0.00 0.08 -0.04 2.28 2.44 2kvzA2 PRO 38 HB3 0.08 0.04 0.02 -0.04 2.02 2.11 2kvzA2 PRO 38 HG2 0.10 0.04 0.06 -0.04 2.03 2.19 2kvzA2 PRO 38 HG3 0.08 0.04 0.00 -0.04 2.03 2.12 2kvzA2 PRO 38 HD2 0.12 0.08 0.18 -0.04 3.68 4.01 2kvzA2 PRO 38 HD3 0.10 0.32 0.17 -0.04 3.65 4.20 2kvzA2 MET 39 H 0.09 0.17 0.15 -0.55 8.47 8.33 2kvzA2 MET 39 HA 0.17 0.09 0.49 -0.75 4.52 4.53 2kvzA2 MET 39 HB2 0.07 -0.03 0.19 -0.04 2.15 2.34 2kvzA2 MET 39 HB3 0.09 0.02 0.01 -0.04 2.03 2.11 2kvzA2 MET 39 HG2 0.15 -0.01 -0.04 -0.04 2.63 2.69 2kvzA2 MET 39 HG3 0.10 0.14 0.06 -0.04 2.56 2.82 2kvzA2 MET 39 HE3 0.12 -0.00 0.00 -0.04 2.10 2.18 2kvzA2 LYS 40 H 0.21 0.31 0.17 -0.55 8.42 8.56 2kvzA2 LYS 40 HA 0.03 0.09 0.64 -0.75 4.32 4.32 2kvzA2 LYS 40 HB2 -0.23 -0.01 0.02 -0.04 1.87 1.61 2kvzA2 LYS 40 HB3 -0.14 -0.01 -0.05 -0.04 1.79 1.55 2kvzA2 LYS 40 HG2 -0.02 -0.02 -0.09 -0.04 1.46 1.29 2kvzA2 LYS 40 HG3 0.05 0.15 -0.05 -0.04 1.46 1.58 2kvzA2 LYS 40 HD2 -0.61 0.01 -0.02 -0.04 1.69 1.02 2kvzA2 LYS 40 HD3 -0.21 -0.02 -0.04 -0.04 1.68 1.37 2kvzA2 LYS 40 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2kvzA2 LYS 40 HE3 0.09 0.03 -0.01 -0.04 2.99 3.05 2kvzA2 LYS 41 H 0.02 0.17 0.08 -0.55 8.42 8.14 2kvzA2 LYS 41 HA 0.22 0.18 0.93 -0.75 4.32 4.90 2kvzA2 LYS 41 HB2 0.08 0.02 -0.03 -0.04 1.87 1.90 2kvzA2 LYS 41 HB3 0.04 -0.05 0.13 -0.04 1.79 1.87 2kvzA2 LYS 41 HG2 0.07 0.01 -0.22 -0.04 1.46 1.27 2kvzA2 LYS 41 HG3 0.13 0.14 0.09 -0.04 1.46 1.79 2kvzA2 LYS 41 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 2kvzA2 LYS 41 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 2kvzA2 LYS 41 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2kvzA2 LYS 41 HE3 0.04 -0.09 -0.03 -0.04 2.99 2.88 2kvzA2 ILE 42 H -0.06 0.18 -0.02 -0.55 8.25 7.80 2kvzA2 ILE 42 HA -0.15 0.07 0.49 -0.75 4.18 3.84 2kvzA2 ILE 42 HB -0.47 -0.02 -0.04 -0.04 1.89 1.31 2kvzA2 ILE 42 HG12 -1.08 0.02 -0.10 -0.04 1.49 0.29 2kvzA2 ILE 42 HG13 -0.99 0.01 -0.11 -0.04 1.21 0.08 2kvzA2 ILE 42 HG23 -0.34 0.03 -0.11 -0.04 0.93 0.47 2kvzA2 ILE 42 HD13 -0.38 0.01 -0.15 -0.04 0.88 0.32 2kvzA2 LYS 43 H -0.02 0.13 0.14 -0.55 8.42 8.11 2kvzA2 LYS 43 HA 0.03 0.03 0.34 -0.75 4.32 3.97 2kvzA2 LYS 43 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 2kvzA2 LYS 43 HB3 0.04 -0.00 0.20 -0.04 1.79 1.98 2kvzA2 LYS 43 HG2 0.02 0.01 -0.13 -0.04 1.46 1.32 2kvzA2 LYS 43 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 2kvzA2 LYS 43 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 2kvzA2 LYS 43 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2kvzA2 LYS 43 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2kvzA2 LYS 43 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2kvzA2 GLY 44 H 0.04 0.20 0.27 -0.55 8.43 8.39 2kvzA2 GLY 44 HA2 -0.05 -0.00 0.34 -0.51 4.01 3.79 2kvzA2 GLY 44 HA3 -0.11 0.12 0.58 -0.51 4.01 4.09 2kvzA2 TYR 45 H 0.17 0.65 -0.04 -0.55 8.29 8.52 2kvzA2 TYR 45 HA 0.05 0.18 1.02 -0.75 4.56 5.05 2kvzA2 TYR 45 HB2 -0.09 -0.04 -0.08 -0.04 3.06 2.81 2kvzA2 TYR 45 HB3 0.16 -0.01 -0.11 -0.04 2.98 2.97 2kvzA2 TYR 45 HD2 -0.01 -0.01 -0.56 -0.04 7.15 6.54 2kvzA2 TYR 45 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.71 2kvzA2 THR 46 H 0.16 0.84 0.34 -0.55 8.28 9.08 2kvzA2 THR 46 HA 0.12 0.16 0.89 -0.75 4.39 4.80 2kvzA2 THR 46 HB 0.04 0.06 -0.05 -0.04 4.32 4.33 2kvzA2 THR 46 HG23 0.01 0.02 0.05 -0.04 1.22 1.25 2kvzA2 LEU 47 H -0.02 0.13 0.11 -0.55 8.37 8.04 2kvzA2 LEU 47 HA -0.31 0.10 0.61 -0.75 4.35 3.99 2kvzA2 LEU 47 HB2 -0.22 0.01 0.07 -0.04 1.64 1.46 2kvzA2 LEU 47 HB3 -0.16 -0.00 0.09 -0.04 1.64 1.53 2kvzA2 LEU 47 HG -0.38 -0.02 -0.32 -0.04 1.64 0.88 2kvzA2 LEU 47 HD13 -0.63 0.04 -0.05 -0.04 0.93 0.25 2kvzA2 LEU 47 HD23 -0.59 -0.01 -0.10 -0.04 0.89 0.16 2kvzA2 LEU 48 H -0.15 0.55 0.42 -0.55 8.37 8.65 2kvzA2 LEU 48 HA -0.03 0.06 0.48 -0.75 4.35 4.11 2kvzA2 LEU 48 HB2 0.01 -0.03 -0.34 -0.04 1.64 1.24 2kvzA2 LEU 48 HB3 -0.05 0.06 -0.09 -0.04 1.64 1.52 2kvzA2 LEU 48 HG -0.02 -0.00 -0.29 -0.04 1.64 1.28 2kvzA2 LEU 48 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 2kvzA2 LEU 48 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2kvzA2 LYS 49 H -0.18 0.35 0.16 -0.55 8.42 8.19 2kvzA2 LYS 49 HA -0.13 0.06 0.37 -0.75 4.32 3.87 2kvzA2 LYS 49 HB2 -0.04 0.24 -0.24 -0.04 1.87 1.79 2kvzA2 LYS 49 HB3 -0.03 -0.04 -0.23 -0.04 1.79 1.44 2kvzA2 LYS 49 HG2 0.01 0.00 0.07 -0.04 1.46 1.50 2kvzA2 LYS 49 HG3 -0.01 0.01 0.11 -0.04 1.46 1.53 2kvzA2 LYS 49 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.61 2kvzA2 LYS 49 HD3 0.00 -0.01 -0.11 -0.04 1.68 1.53 2kvzA2 LYS 49 HE2 0.02 0.08 0.02 -0.04 2.99 3.07 2kvzA2 LYS 49 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2kvzA2 TYR 50 H 0.03 0.17 0.13 -0.55 8.29 8.07 2kvzA2 TYR 50 HA -0.05 0.15 1.07 -0.75 4.56 4.97 2kvzA2 TYR 50 HB2 -0.03 -0.05 0.18 -0.04 3.06 3.12 2kvzA2 TYR 50 HB3 -0.03 0.30 0.06 -0.04 2.98 3.27 2kvzA2 TYR 50 HD2 -0.04 0.01 0.05 -0.04 7.15 7.13 2kvzA2 TYR 50 HE2 -0.05 0.00 -0.05 -0.04 6.85 6.71 2kvzA2 ASP 51 H 0.10 0.49 0.33 -0.55 8.40 8.77 2kvzA2 ASP 51 HA 0.04 0.14 0.73 -0.75 4.63 4.79 2kvzA2 ASP 51 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 2kvzA2 ASP 51 HB3 0.03 0.01 0.19 -0.04 2.70 2.89 2kvzA2 SER 52 H 0.11 0.12 0.08 -0.55 8.46 8.23 2kvzA2 SER 52 HA 0.00 0.23 0.93 -0.75 4.49 4.90 2kvzA2 SER 52 HB2 -0.01 -0.09 0.07 -0.04 3.95 3.88 2kvzA2 SER 52 HB3 -0.02 0.15 0.15 -0.04 3.93 4.18 2kvzA2 GLU 53 H -0.03 0.18 0.10 -0.55 8.60 8.30 2kvzA2 GLU 53 HA -0.12 0.06 0.60 -0.75 4.29 4.08 2kvzA2 GLU 53 HB2 -0.04 0.03 0.12 -0.04 2.09 2.17 2kvzA2 GLU 53 HB3 -0.07 0.01 0.03 -0.04 1.99 1.91 2kvzA2 GLU 53 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 2kvzA2 GLU 53 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 2kvzA2 ILE 54 H -0.31 0.15 0.17 -0.55 8.25 7.71 2kvzA2 ILE 54 HA -0.08 0.14 0.41 -0.75 4.18 3.90 2kvzA2 ILE 54 HB -0.26 0.01 0.01 -0.04 1.89 1.61 2kvzA2 ILE 54 HG12 -0.43 -0.03 0.10 -0.04 1.49 1.08 2kvzA2 ILE 54 HG13 -0.25 0.04 -0.17 -0.04 1.21 0.78 2kvzA2 ILE 54 HG23 -0.69 0.02 -0.07 -0.04 0.93 0.16 2kvzA2 ILE 54 HD13 -0.22 0.00 -0.02 -0.04 0.88 0.60 2kvzA2 LEU 55 H -0.19 -0.03 -0.15 -0.55 8.37 7.46 2kvzA2 LEU 55 HA -0.27 0.14 0.67 -0.75 4.35 4.14 2kvzA2 LEU 55 HB2 -0.13 -0.02 0.08 -0.04 1.64 1.53 2kvzA2 LEU 55 HB3 -0.11 -0.03 0.15 -0.04 1.64 1.61 2kvzA2 LEU 55 HG -0.11 0.02 -0.19 -0.04 1.64 1.33 2kvzA2 LEU 55 HD13 -0.12 0.01 0.02 -0.04 0.93 0.79 2kvzA2 LEU 55 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.77 2kvzA2 GLY 56 H -0.38 0.37 0.23 -0.55 8.43 8.10 2kvzA2 GLY 56 HA2 -0.11 0.01 0.23 -0.51 4.01 3.63 2kvzA2 GLY 56 HA3 -0.07 0.11 0.43 -0.51 4.01 3.97 2kvzA2 VAL 57 H -0.02 0.18 0.10 -0.55 8.24 7.95 2kvzA2 VAL 57 HA -0.00 0.28 0.85 -0.75 4.13 4.50 2kvzA2 VAL 57 HB -0.04 -0.13 -0.36 -0.04 2.12 1.56 2kvzA2 VAL 57 HG13 -0.06 -0.00 -0.44 -0.04 0.97 0.42 2kvzA2 VAL 57 HG23 -0.10 0.01 -0.16 -0.04 0.95 0.65 2kvzA2 PHE 58 H 0.12 0.50 0.19 -0.55 8.34 8.60 2kvzA2 PHE 58 HA -0.05 0.02 0.53 -0.75 4.62 4.37 2kvzA2 PHE 58 HB2 -0.01 0.03 0.27 -0.04 3.15 3.39 2kvzA2 PHE 58 HB3 0.02 0.07 -0.07 -0.04 3.06 3.04 2kvzA2 PHE 58 HD2 -0.02 0.03 0.03 -0.04 7.28 7.28 2kvzA2 PHE 58 HE2 -0.01 0.08 -0.22 -0.04 7.38 7.18 2kvzA2 PHE 58 HZ 0.02 0.02 -0.23 -0.04 7.32 7.09 2kvzA2 THR 59 H 0.10 0.11 0.17 -0.55 8.28 8.11 2kvzA2 THR 59 HA 0.02 0.12 0.58 -0.75 4.39 4.35 2kvzA2 THR 59 HB 0.09 -0.21 0.18 -0.04 4.32 4.33 2kvzA2 THR 59 HG23 0.01 0.04 0.02 -0.04 1.22 1.26 2kvzA2 GLU 60 H 0.23 0.09 0.15 -0.55 8.60 8.52 2kvzA2 GLU 60 HA 0.26 0.13 0.52 -0.75 4.29 4.45 2kvzA2 GLU 60 HB2 0.24 0.00 0.07 -0.04 2.09 2.36 2kvzA2 GLU 60 HB3 0.15 -0.04 0.10 -0.04 1.99 2.16 2kvzA2 GLU 60 HG2 0.04 0.04 -0.28 -0.04 2.34 2.10 2kvzA2 GLU 60 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.28 2kvzA2 SER 61 H 0.10 -0.06 -0.02 -0.55 8.46 7.93 2kvzA2 SER 61 HA 0.05 0.27 0.81 -0.75 4.49 4.87 2kvzA2 SER 61 HB2 0.05 -0.07 0.00 -0.04 3.95 3.89 2kvzA2 SER 61 HB3 0.04 0.10 0.04 -0.04 3.93 4.07 2kvzA2 PRO 62 HA 0.05 -0.01 0.47 -0.51 4.44 4.43 2kvzA2 PRO 62 HB2 0.03 -0.02 0.11 -0.04 2.28 2.35 2kvzA2 PRO 62 HB3 0.03 0.05 0.20 -0.04 2.02 2.27 2kvzA2 PRO 62 HG2 0.02 -0.04 0.15 -0.04 2.03 2.13 2kvzA2 PRO 62 HG3 0.02 0.03 0.15 -0.04 2.03 2.19 2kvzA2 PRO 62 HD2 0.03 -0.00 0.27 -0.04 3.68 3.94 2kvzA2 PRO 62 HD3 0.03 0.32 0.28 -0.04 3.65 4.24 2kvzA2 GLN 63 H 0.03 0.07 0.17 -0.55 8.47 8.19 2kvzA2 GLN 63 HA 0.00 0.11 0.63 -0.75 4.36 4.34 2kvzA2 GLN 63 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 2kvzA2 GLN 63 HB3 -0.08 -0.07 0.06 -0.04 2.02 1.89 2kvzA2 GLN 63 HG2 -0.06 0.03 -0.19 -0.04 2.40 2.14 2kvzA2 GLN 63 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.38 2kvzA2 GLN 63 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.89 2kvzA2 GLN 63 HE22 0.01 0.09 -0.02 -0.04 7.69 7.72 2kvzA2 THR 64 H -0.01 0.19 0.18 -0.55 8.28 8.08 2kvzA2 THR 64 HA -0.03 0.22 1.07 -0.75 4.39 4.89 2kvzA2 THR 64 HB -0.00 -0.04 0.12 -0.04 4.32 4.35 2kvzA2 THR 64 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.05 2kvzA2 ILE 65 H -0.07 0.76 0.13 -0.55 8.25 8.53 2kvzA2 ILE 65 HA -0.03 0.11 0.89 -0.75 4.18 4.40 2kvzA2 ILE 65 HB -0.10 -0.05 0.11 -0.04 1.89 1.81 2kvzA2 ILE 65 HG12 -0.06 0.07 -0.27 -0.04 1.49 1.19 2kvzA2 ILE 65 HG13 -0.14 -0.05 -0.38 -0.04 1.21 0.60 2kvzA2 ILE 65 HG23 -0.02 -0.00 -0.25 -0.04 0.93 0.62 2kvzA2 ILE 65 HD13 -0.15 0.01 -0.18 -0.04 0.88 0.52 2kvzA2 ASN 66 H 0.01 0.19 0.02 -0.55 8.53 8.20 2kvzA2 ASN 66 HA -0.02 0.17 0.81 -0.75 4.76 4.97 2kvzA2 ASN 66 HB2 0.02 -0.09 0.16 -0.04 2.88 2.93 2kvzA2 ASN 66 HB3 0.01 0.05 0.02 -0.04 2.79 2.82 2kvzA2 ASN 66 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 2kvzA2 ASN 66 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 2kvzA2 ILE 67 H -0.06 0.76 0.35 -0.55 8.25 8.75 2kvzA2 ILE 67 HA -0.07 0.09 0.96 -0.75 4.18 4.41 2kvzA2 ILE 67 HB -0.11 0.07 0.22 -0.04 1.89 2.03 2kvzA2 ILE 67 HG12 0.39 -0.01 -0.12 -0.04 1.49 1.71 2kvzA2 ILE 67 HG13 -0.02 0.02 -0.21 -0.04 1.21 0.96 2kvzA2 ILE 67 HG23 -0.28 -0.01 -0.12 -0.04 0.93 0.48 2kvzA2 ILE 67 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 2kvzA2 ILE 68 H -0.17 0.35 0.26 -0.55 8.25 8.14 2kvzA2 ILE 68 HA 0.03 0.24 0.78 -0.75 4.18 4.49 2kvzA2 ILE 68 HB -0.05 -0.01 0.12 -0.04 1.89 1.91 2kvzA2 ILE 68 HG12 0.01 0.02 -0.17 -0.04 1.49 1.32 2kvzA2 ILE 68 HG13 -0.01 -0.06 -0.21 -0.04 1.21 0.88 2kvzA2 ILE 68 HG23 0.03 0.07 -0.24 -0.04 0.93 0.75 2kvzA2 ILE 68 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2kvzA2 TYR 69 H 0.22 0.69 0.35 -0.55 8.29 9.00 2kvzA2 TYR 69 HA 0.03 0.12 0.95 -0.75 4.56 4.91 2kvzA2 TYR 69 HB2 -0.01 0.00 0.06 -0.04 3.06 3.07 2kvzA2 TYR 69 HB3 0.18 -0.01 -0.04 -0.04 2.98 3.06 2kvzA2 TYR 69 HD2 0.05 0.15 -0.23 -0.04 7.15 7.08 2kvzA2 TYR 69 HE2 0.17 -0.00 -0.03 -0.04 6.85 6.95 2kvzA2 GLN 70 H 0.21 0.92 0.34 -0.55 8.47 9.40 2kvzA2 GLN 70 HA 0.15 0.08 0.81 -0.75 4.36 4.64 2kvzA2 GLN 70 HB2 0.05 -0.01 -0.06 -0.04 2.15 2.08 2kvzA2 GLN 70 HB3 0.05 0.02 -0.06 -0.04 2.02 1.99 2kvzA2 GLN 70 HG2 0.02 0.22 -0.28 -0.04 2.40 2.32 2kvzA2 GLN 70 HG3 0.04 -0.06 0.06 -0.04 2.39 2.38 2kvzA2 GLN 70 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.91 2kvzA2 GLN 70 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2kvzA2 LYS 71 H 0.06 0.12 0.13 -0.55 8.42 8.17 2kvzA2 LYS 71 HA -0.45 0.13 0.68 -0.75 4.32 3.93 2kvzA2 LYS 71 HB2 -0.19 -0.07 0.09 -0.04 1.87 1.66 2kvzA2 LYS 71 HB3 -0.10 0.13 0.08 -0.04 1.79 1.87 2kvzA2 LYS 71 HG2 -0.24 -0.25 0.00 -0.04 1.46 0.93 2kvzA2 LYS 71 HG3 -0.70 0.05 0.07 -0.04 1.46 0.84 2kvzA2 LYS 71 HD2 -0.12 -0.05 -0.02 -0.04 1.69 1.46 2kvzA2 LYS 71 HD3 -0.09 0.18 -0.08 -0.04 1.68 1.65 2kvzA2 LYS 71 HE2 -0.12 -0.06 0.00 -0.04 2.99 2.78 2kvzA2 LYS 71 HE3 -0.17 -0.00 0.00 -0.04 2.99 2.78 2kvzA2 LYS 72 H -0.20 0.57 0.38 -0.55 8.42 8.61 2kvzA2 LYS 72 HA -0.04 0.05 0.43 -0.75 4.32 4.00 2kvzA2 LYS 72 HB2 -0.08 -0.02 0.10 -0.04 1.87 1.83 2kvzA2 LYS 72 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 2kvzA2 LYS 72 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2kvzA2 LYS 72 HG3 -0.06 0.17 -0.14 -0.04 1.46 1.39 2kvzA2 LYS 72 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2kvzA2 LYS 72 HD3 -0.00 -0.01 -0.15 -0.04 1.68 1.48 2kvzA2 LYS 72 HE2 -0.04 -0.12 -0.01 -0.04 2.99 2.78 2kvzA2 LYS 72 HE3 -0.05 0.03 0.00 -0.04 2.99 2.93 2kvzA2 ALA 73 H -0.13 -0.02 -0.11 -0.55 8.40 7.59 2kvzA2 ALA 73 HA -0.04 0.02 0.37 -0.75 4.34 3.93 2kvzA2 ALA 73 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.35 2kvzA2 PRO 74 HA 0.01 0.03 0.35 -0.51 4.44 4.32 2kvzA2 PRO 74 HB2 0.02 0.01 -0.12 -0.04 2.28 2.14 2kvzA2 PRO 74 HB3 0.02 -0.09 0.10 -0.04 2.02 2.00 2kvzA2 PRO 74 HG2 -0.01 0.26 -0.26 -0.04 2.03 1.98 2kvzA2 PRO 74 HG3 -0.01 -0.08 -0.15 -0.04 2.03 1.75 2kvzA2 PRO 74 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 2kvzA2 PRO 74 HD3 -0.01 0.09 0.13 -0.04 3.65 3.82 2kvzA2 GLU 75 H 0.03 0.02 0.15 -0.55 8.60 8.25 2kvzA2 GLU 75 HA 0.02 0.09 0.40 -0.75 4.29 4.05 2kvzA2 GLU 75 HB2 0.05 -0.08 0.14 -0.04 2.09 2.15 2kvzA2 GLU 75 HB3 0.03 0.01 0.05 -0.04 1.99 2.04 2kvzA2 GLU 75 HG2 0.02 0.06 0.08 -0.04 2.34 2.46 2kvzA2 GLU 75 HG3 0.03 -0.05 0.15 -0.04 2.34 2.43 2kvzA2 GLN 76 H 0.03 0.01 -0.11 -0.55 8.47 7.85 2kvzA2 GLN 76 HA 0.02 0.21 0.75 -0.75 4.36 4.58 2kvzA2 GLN 76 HB2 0.02 0.22 0.08 -0.04 2.15 2.43 2kvzA2 GLN 76 HB3 0.02 -0.11 0.17 -0.04 2.02 2.06 2kvzA2 GLN 76 HG2 0.03 0.05 -0.04 -0.04 2.40 2.40 2kvzA2 GLN 76 HG3 0.04 -0.07 -0.04 -0.04 2.39 2.28 2kvzA2 GLN 76 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 2kvzA2 GLN 76 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2kvzA2 ALA 77 H 0.01 0.13 0.11 -0.55 8.40 8.10 2kvzA2 ALA 77 HA -0.01 0.18 0.55 -0.75 4.34 4.31 2kvzA2 ALA 77 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 2kvzA2 LEU 78 H -0.00 -0.02 -0.32 -0.55 8.37 7.48 2kvzA2 LEU 78 HA -0.06 0.19 0.85 -0.75 4.35 4.58 2kvzA2 LEU 78 HB2 -0.03 -0.04 -0.05 -0.04 1.64 1.47 2kvzA2 LEU 78 HB3 -0.28 0.10 -0.03 -0.04 1.64 1.39 2kvzA2 LEU 78 HG 0.00 -0.13 -0.22 -0.04 1.64 1.25 2kvzA2 LEU 78 HD13 0.11 0.01 -0.05 -0.04 0.93 0.95 2kvzA2 LEU 78 HD23 -0.03 0.06 -0.09 -0.04 0.89 0.78 2kvzA2 GLU 79 H -0.06 0.16 0.07 -0.55 8.60 8.22 2kvzA2 GLU 79 HA 0.03 0.05 0.61 -0.75 4.29 4.23 2kvzA2 GLU 79 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 2kvzA2 GLU 79 HB3 0.04 0.12 0.05 -0.04 1.99 2.16 2kvzA2 GLU 79 HG2 0.08 -0.02 0.13 -0.04 2.34 2.48 2kvzA2 GLU 79 HG3 0.05 0.07 0.06 -0.04 2.34 2.48 2kvzA2 HIS 80 H 0.14 0.12 0.15 -0.55 8.41 8.27 2kvzA2 HIS 80 HA 0.07 0.10 0.21 -0.75 4.63 4.25 2kvzA2 HIS 80 HB2 -0.03 -0.00 0.15 -0.04 3.26 3.33 2kvzA2 HIS 80 HB3 -0.21 -0.00 0.05 -0.04 3.20 2.99 2kvzA2 HIS 80 HD2 -0.17 -0.02 -0.12 -0.04 6.97 6.61 2kvzA2 HIS 80 HE1 -0.02 0.01 0.01 -0.04 7.75 7.71 2kvzA2 HIS 81 H 0.19 0.01 -0.27 -0.55 8.41 7.80 2kvzA2 HIS 81 HA 0.18 0.10 0.68 -0.75 4.63 4.84 2kvzA2 HIS 81 HB2 0.08 -0.02 0.11 -0.04 3.26 3.40 2kvzA2 HIS 81 HB3 0.11 0.01 -0.04 -0.04 3.20 3.24 2kvzA2 HIS 81 HD2 0.08 0.02 -0.02 -0.04 6.97 7.00 2kvzA2 HIS 81 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 2kvzA2 HIS 82 H 0.32 0.24 0.10 -0.55 8.41 8.53 2kvzA2 HIS 82 HA 0.14 0.12 0.62 -0.75 4.63 4.76 2kvzA2 HIS 82 HB2 0.09 -0.04 0.17 -0.04 3.26 3.45 2kvzA2 HIS 82 HB3 0.08 0.02 -0.02 -0.04 3.20 3.23 2kvzA2 HIS 82 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 2kvzA2 HIS 82 HE1 -0.11 -0.05 -0.11 -0.04 7.75 7.44 2kvzA2 HIS 83 H 0.34 0.27 0.17 -0.55 8.41 8.64 2kvzA2 HIS 83 HA 0.12 -0.06 0.30 -0.75 4.63 4.23 2kvzA2 HIS 83 HB2 0.06 0.02 0.03 -0.04 3.26 3.34 2kvzA2 HIS 83 HB3 0.05 0.04 0.10 -0.04 3.20 3.35 2kvzA2 HIS 83 HD2 0.03 0.01 0.03 -0.04 6.97 6.99 2kvzA2 HIS 83 HE1 -0.02 0.00 0.06 -0.04 7.75 7.75 2kvzA2 HIS 84 H 0.17 -0.03 0.34 -0.55 8.41 8.34 2kvzA2 HIS 84 HA -0.04 0.04 0.33 -0.75 4.63 4.20 2kvzA2 HIS 84 HB2 -0.14 0.26 0.09 -0.04 3.26 3.43 2kvzA2 HIS 84 HB3 -0.13 -0.02 -0.18 -0.04 3.20 2.82 2kvzA2 HIS 84 HD2 -0.07 0.00 0.09 -0.04 6.97 6.95 2kvzA2 HIS 84 HE1 -0.10 -0.02 -0.00 -0.04 7.75 7.58 2kvzA2 HIS 85 H 0.20 0.23 0.21 -0.55 8.41 8.50 2kvzA2 HIS 85 HA -0.06 0.25 0.72 -0.75 4.63 4.79 2kvzA2 HIS 85 HB2 0.06 0.05 0.14 -0.04 3.26 3.47 2kvzA2 HIS 85 HB3 0.02 0.01 0.09 -0.04 3.20 3.28 2kvzA2 HIS 85 HD2 -0.01 0.00 0.02 -0.04 6.97 6.93 2kvzA2 HIS 85 HE1 0.04 -0.00 -0.04 -0.04 7.75 7.70