============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 4 1.040 -7.953 5.006 -7.473 -99.200 -91.000 TRP6 4 1.020 -7.944 2.763 -6.632 -99.200 -91.000 PHE 7 1.000 -5.564 1.002 -2.657 -99.200 -91.000 HIS 11 0.900 -2.198 -0.831 0.863 -99.200 -91.000 TRP 16 1.040 7.153 -9.902 -5.719 -99.200 -91.000 TRP6 16 1.020 7.319 -12.293 -5.786 -99.200 -91.000 PHE 29 1.000 8.206 5.285 -0.337 -99.200 -91.000 PHE 37 1.000 5.328 0.351 -2.697 -99.200 -91.000 TYR 39 0.840 2.682 -8.373 -9.680 -99.200 -91.000 PHE 54 1.000 -20.901 3.010 5.895 -99.200 -91.000 PHE 64 1.000 -4.905 -9.809 -3.282 -99.200 -91.000 TYR 65 0.840 3.166 -13.636 -5.445 -99.200 -91.000 TYR 79 0.840 13.652 4.103 1.922 -99.200 -91.000 HIS 94 0.900 -17.403 8.875 -0.562 -99.200 -91.000 HIS 99 0.900 -6.071 7.128 5.604 -99.200 -91.000 PHE 100 1.000 -1.581 1.922 7.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kvzA13 MET 1 HA 0.06 -0.03 0.15 -0.75 4.52 3.95 1kvzA13 MET 1 HB2 0.04 -0.12 0.00 -0.04 2.15 2.03 1kvzA13 MET 1 HB3 0.04 0.03 0.03 -0.04 2.03 2.09 1kvzA13 MET 1 HG2 0.06 0.07 -0.00 -0.04 2.63 2.71 1kvzA13 MET 1 HG3 0.06 -0.10 -0.21 -0.04 2.56 2.26 1kvzA13 MET 1 HE3 0.04 0.00 -0.06 -0.04 2.10 2.05 1kvzA13 GLN 2 H 0.03 0.10 -0.04 -0.55 8.47 8.01 1kvzA13 GLN 2 HA 0.01 0.19 0.77 -0.75 4.36 4.58 1kvzA13 GLN 2 HB2 -0.67 0.02 0.03 -0.04 2.15 1.49 1kvzA13 GLN 2 HB3 0.03 0.11 -0.11 -0.04 2.02 2.01 1kvzA13 GLN 2 HG2 0.06 0.03 -0.04 -0.04 2.40 2.41 1kvzA13 GLN 2 HG3 -0.02 -0.07 0.16 -0.04 2.39 2.42 1kvzA13 GLN 2 HE21 0.07 0.02 -0.01 -0.04 6.97 7.00 1kvzA13 GLN 2 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1kvzA13 ASP 3 H 0.05 0.16 0.11 -0.55 8.40 8.17 1kvzA13 ASP 3 HA 0.06 0.27 0.72 -0.75 4.63 4.92 1kvzA13 ASP 3 HB2 0.07 -0.04 -0.01 -0.04 2.71 2.69 1kvzA13 ASP 3 HB3 0.11 -0.12 0.16 -0.04 2.70 2.81 1kvzA13 TRP 4 H 0.27 0.22 0.11 -0.55 7.97 8.02 1kvzA13 TRP 4 HA 0.07 0.21 0.33 -0.75 4.62 4.47 1kvzA13 TRP 4 HB2 -0.01 0.08 0.10 -0.04 3.23 3.36 1kvzA13 TRP 4 HB3 0.02 -0.06 0.10 -0.04 3.23 3.25 1kvzA13 TRP 4 HD1 0.03 -0.02 -0.09 -0.04 7.22 7.10 1kvzA13 TRP 4 HE1 0.04 -0.01 -0.04 -0.04 10.20 10.16 1kvzA13 TRP 4 HE3 -0.17 0.03 0.02 -0.04 7.59 7.43 1kvzA13 TRP 4 HZ2 0.08 -0.05 0.02 -0.04 7.44 7.45 1kvzA13 TRP 4 HZ3 -0.55 0.03 -0.01 -0.04 7.13 6.55 1kvzA13 TRP 4 HH2 0.17 -0.07 0.02 -0.04 7.19 7.27 1kvzA13 ALA 5 H 0.15 0.06 -0.22 -0.55 8.40 7.85 1kvzA13 ALA 5 HA -0.15 0.10 0.38 -0.75 4.34 3.92 1kvzA13 ALA 5 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1kvzA13 THR 6 H 0.05 0.04 -0.26 -0.55 8.28 7.56 1kvzA13 THR 6 HA 0.04 0.06 0.42 -0.75 4.39 4.16 1kvzA13 THR 6 HB 0.10 0.10 0.18 -0.04 4.32 4.67 1kvzA13 THR 6 HG23 0.14 0.04 0.02 -0.04 1.22 1.37 1kvzA13 PHE 7 H 0.13 0.47 -0.11 -0.55 8.34 8.26 1kvzA13 PHE 7 HA 0.07 0.00 0.35 -0.75 4.62 4.30 1kvzA13 PHE 7 HB2 0.04 0.17 0.16 -0.04 3.15 3.47 1kvzA13 PHE 7 HB3 -0.23 0.02 0.16 -0.04 3.06 2.97 1kvzA13 PHE 7 HD2 -0.63 -0.00 -0.20 -0.04 7.28 6.40 1kvzA13 PHE 7 HE2 -0.11 -0.05 -0.13 -0.04 7.38 7.06 1kvzA13 PHE 7 HZ 0.08 -0.02 -0.12 -0.04 7.32 7.21 1kvzA13 LYS 8 H -0.28 0.30 -0.56 -0.55 8.42 7.32 1kvzA13 LYS 8 HA -0.50 -0.01 0.45 -0.75 4.32 3.51 1kvzA13 LYS 8 HB2 -0.55 -0.02 0.14 -0.04 1.87 1.40 1kvzA13 LYS 8 HB3 -0.24 0.17 0.22 -0.04 1.79 1.91 1kvzA13 LYS 8 HG2 -0.16 -0.03 -0.05 -0.04 1.46 1.17 1kvzA13 LYS 8 HG3 -0.23 0.04 0.00 -0.04 1.46 1.23 1kvzA13 LYS 8 HD2 -0.28 -0.01 0.01 -0.04 1.69 1.36 1kvzA13 LYS 8 HD3 -0.16 -0.04 -0.00 -0.04 1.68 1.44 1kvzA13 LYS 8 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.85 1kvzA13 LYS 8 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1kvzA13 LYS 9 H -0.13 0.34 -0.02 -0.55 8.42 8.05 1kvzA13 LYS 9 HA -0.19 0.11 0.55 -0.75 4.32 4.03 1kvzA13 LYS 9 HB2 0.02 0.07 0.07 -0.04 1.87 1.99 1kvzA13 LYS 9 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.74 1kvzA13 LYS 9 HG2 -0.11 -0.02 0.01 -0.04 1.46 1.30 1kvzA13 LYS 9 HG3 -0.07 0.13 0.11 -0.04 1.46 1.60 1kvzA13 LYS 9 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1kvzA13 LYS 9 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 1kvzA13 LYS 9 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 1kvzA13 LYS 9 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1kvzA13 LYS 10 H -0.05 0.37 -0.21 -0.55 8.42 7.97 1kvzA13 LYS 10 HA 0.20 0.05 0.52 -0.75 4.32 4.33 1kvzA13 LYS 10 HB2 0.11 0.13 0.08 -0.04 1.87 2.15 1kvzA13 LYS 10 HB3 0.24 -0.03 -0.12 -0.04 1.79 1.84 1kvzA13 LYS 10 HG2 0.15 -0.02 -0.05 -0.04 1.46 1.50 1kvzA13 LYS 10 HG3 0.18 -0.01 -0.05 -0.04 1.46 1.53 1kvzA13 LYS 10 HD2 0.21 -0.04 -0.05 -0.04 1.69 1.77 1kvzA13 LYS 10 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1kvzA13 LYS 10 HE2 0.08 0.03 0.02 -0.04 2.99 3.09 1kvzA13 LYS 10 HE3 0.24 0.02 0.01 -0.04 2.99 3.22 1kvzA13 HIS 11 H -0.35 0.59 0.07 -0.55 8.41 8.17 1kvzA13 HIS 11 HA -0.07 0.24 0.91 -0.75 4.63 4.96 1kvzA13 HIS 11 HB2 -1.68 0.07 0.04 -0.04 3.26 1.65 1kvzA13 HIS 11 HB3 -0.38 -0.10 0.06 -0.04 3.20 2.73 1kvzA13 HIS 11 HD2 0.07 -0.05 -0.27 -0.04 6.97 6.68 1kvzA13 HIS 11 HE1 0.11 -0.05 -0.11 -0.04 7.75 7.65 1kvzA13 LEU 12 H -0.30 0.31 -0.06 -0.55 8.37 7.78 1kvzA13 LEU 12 HA -0.13 0.15 1.08 -0.75 4.35 4.69 1kvzA13 LEU 12 HB2 -0.29 0.15 0.32 -0.04 1.64 1.78 1kvzA13 LEU 12 HB3 -0.15 -0.06 0.06 -0.04 1.64 1.46 1kvzA13 LEU 12 HG -0.77 0.10 -0.21 -0.04 1.64 0.72 1kvzA13 LEU 12 HD13 -0.34 -0.04 -0.08 -0.04 0.93 0.42 1kvzA13 LEU 12 HD23 0.03 0.05 -0.17 -0.04 0.89 0.76 1kvzA13 THR 13 H -0.04 0.40 0.35 -0.55 8.28 8.44 1kvzA13 THR 13 HA -0.16 0.17 0.84 -0.75 4.39 4.49 1kvzA13 THR 13 HB 0.07 -0.08 0.00 -0.04 4.32 4.28 1kvzA13 THR 13 HG23 -0.31 0.03 -0.14 -0.04 1.22 0.76 1kvzA13 ASP 14 H -0.03 0.18 0.10 -0.55 8.40 8.11 1kvzA13 ASP 14 HA 0.02 0.20 0.83 -0.75 4.63 4.93 1kvzA13 ASP 14 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 1kvzA13 ASP 14 HB3 0.02 -0.02 0.21 -0.04 2.70 2.87 1kvzA13 THR 15 H 0.23 0.20 -0.27 -0.55 8.28 7.90 1kvzA13 THR 15 HA 0.28 0.02 0.38 -0.75 4.39 4.32 1kvzA13 THR 15 HB 0.08 0.23 0.05 -0.04 4.32 4.64 1kvzA13 THR 15 HG23 0.03 -0.03 -0.25 -0.04 1.22 0.93 1kvzA13 TRP 16 H -0.09 0.15 0.08 -0.55 7.97 7.57 1kvzA13 TRP 16 HA -0.24 0.10 0.35 -0.75 4.62 4.07 1kvzA13 TRP 16 HB2 -0.71 0.00 0.08 -0.04 3.23 2.57 1kvzA13 TRP 16 HB3 -0.29 0.00 0.02 -0.04 3.23 2.92 1kvzA13 TRP 16 HD1 -0.08 0.03 0.06 -0.04 7.22 7.18 1kvzA13 TRP 16 HE1 -0.01 0.03 0.02 -0.04 10.20 10.19 1kvzA13 TRP 16 HE3 -0.41 -0.01 -0.01 -0.04 7.59 7.13 1kvzA13 TRP 16 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.34 1kvzA13 TRP 16 HZ3 -0.37 0.01 -0.01 -0.04 7.13 6.72 1kvzA13 TRP 16 HH2 -0.19 0.02 -0.03 -0.04 7.19 6.95 1kvzA13 ASP 17 H 0.04 0.01 -0.18 -0.55 8.40 7.73 1kvzA13 ASP 17 HA -0.09 0.12 0.65 -0.75 4.63 4.56 1kvzA13 ASP 17 HB2 -0.05 -0.06 0.11 -0.04 2.71 2.67 1kvzA13 ASP 17 HB3 -0.05 0.04 -0.05 -0.04 2.70 2.60 1kvzA13 VAL 18 H 0.04 0.19 0.11 -0.55 8.24 8.03 1kvzA13 VAL 18 HA 0.00 0.18 0.76 -0.75 4.13 4.31 1kvzA13 VAL 18 HB 0.19 -0.00 -0.11 -0.04 2.12 2.15 1kvzA13 VAL 18 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.80 1kvzA13 VAL 18 HG23 0.14 0.01 -0.30 -0.04 0.95 0.76 1kvzA13 ASP 19 H -0.04 0.22 0.03 -0.55 8.40 8.07 1kvzA13 ASP 19 HA -0.02 0.17 0.87 -0.75 4.63 4.90 1kvzA13 ASP 19 HB2 -0.07 0.03 0.15 -0.04 2.71 2.78 1kvzA13 ASP 19 HB3 -0.06 -0.05 0.01 -0.04 2.70 2.57 1kvzA13 CYS 20 H 0.02 0.24 -0.00 -0.55 8.50 8.21 1kvzA13 CYS 20 HA -0.08 0.15 0.31 -0.75 4.58 4.21 1kvzA13 CYS 20 HB2 0.10 -0.05 -0.02 -0.04 2.97 2.96 1kvzA13 CYS 20 HB3 0.13 0.12 -0.12 -0.04 2.97 3.06 1kvzA13 ASP 21 H -0.07 0.10 -0.06 -0.55 8.40 7.81 1kvzA13 ASP 21 HA -0.21 0.14 0.33 -0.75 4.63 4.13 1kvzA13 ASP 21 HB2 -0.05 0.08 0.05 -0.04 2.71 2.74 1kvzA13 ASP 21 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 1kvzA13 ASN 22 H -0.13 0.02 -0.86 -0.55 8.53 7.01 1kvzA13 ASN 22 HA -0.10 0.10 0.49 -0.75 4.76 4.49 1kvzA13 ASN 22 HB2 -0.09 -0.10 0.03 -0.04 2.88 2.68 1kvzA13 ASN 22 HB3 -0.13 0.12 0.06 -0.04 2.79 2.79 1kvzA13 ASN 22 HD21 -0.11 0.01 -0.07 -0.04 7.03 6.82 1kvzA13 ASN 22 HD22 -0.08 -0.01 -0.03 -0.04 7.74 7.58 1kvzA13 LEU 23 H -0.27 0.32 -0.03 -0.55 8.37 7.85 1kvzA13 LEU 23 HA -0.27 0.08 0.66 -0.75 4.35 4.07 1kvzA13 LEU 23 HB2 -0.55 0.06 0.11 -0.04 1.64 1.23 1kvzA13 LEU 23 HB3 -0.97 -0.04 0.17 -0.04 1.64 0.77 1kvzA13 LEU 23 HG -0.35 0.03 0.02 -0.04 1.64 1.30 1kvzA13 LEU 23 HD13 -0.22 -0.01 0.02 -0.04 0.93 0.69 1kvzA13 LEU 23 HD23 -0.20 0.04 -0.16 -0.04 0.89 0.54 1kvzA13 MET 24 H -0.27 0.19 -0.66 -0.55 8.47 7.18 1kvzA13 MET 24 HA -0.09 0.06 0.51 -0.75 4.52 4.24 1kvzA13 MET 24 HB2 -1.01 -0.07 -0.17 -0.04 2.15 0.85 1kvzA13 MET 24 HB3 -0.27 0.13 0.09 -0.04 2.03 1.93 1kvzA13 MET 24 HG2 0.06 -0.09 -0.13 -0.04 2.63 2.43 1kvzA13 MET 24 HG3 -0.01 0.11 -0.05 -0.04 2.56 2.56 1kvzA13 MET 24 HE3 0.04 -0.01 0.04 -0.04 2.10 2.13 1kvzA13 PRO 25 HA 0.04 0.13 0.44 -0.51 4.44 4.54 1kvzA13 PRO 25 HB2 -0.01 -0.01 0.13 -0.04 2.28 2.36 1kvzA13 PRO 25 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1kvzA13 PRO 25 HG2 -0.05 0.03 -0.00 -0.04 2.03 1.97 1kvzA13 PRO 25 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1kvzA13 PRO 25 HD2 -0.11 0.16 -0.16 -0.04 3.68 3.53 1kvzA13 PRO 25 HD3 -0.11 0.20 0.12 -0.04 3.65 3.81 1kvzA13 THR 26 H 0.01 0.13 -0.91 -0.55 8.28 6.97 1kvzA13 THR 26 HA 0.00 0.18 0.52 -0.75 4.39 4.34 1kvzA13 THR 26 HB 0.04 -0.25 0.04 -0.04 4.32 4.11 1kvzA13 THR 26 HG23 -0.02 0.03 0.11 -0.04 1.22 1.30 1kvzA13 SER 27 H 0.03 0.12 0.16 -0.55 8.46 8.23 1kvzA13 SER 27 HA 0.05 0.21 0.55 -0.75 4.49 4.55 1kvzA13 SER 27 HB2 0.03 0.00 0.10 -0.04 3.95 4.04 1kvzA13 SER 27 HB3 0.04 -0.02 0.05 -0.04 3.93 3.95 1kvzA13 LEU 28 H 0.09 -0.05 -0.01 -0.55 8.37 7.85 1kvzA13 LEU 28 HA 0.11 0.17 0.47 -0.75 4.35 4.34 1kvzA13 LEU 28 HB2 0.09 -0.04 0.08 -0.04 1.64 1.73 1kvzA13 LEU 28 HB3 0.19 -0.04 0.07 -0.04 1.64 1.81 1kvzA13 LEU 28 HG 0.18 0.08 -0.08 -0.04 1.64 1.78 1kvzA13 LEU 28 HD13 0.09 0.00 0.02 -0.04 0.93 1.01 1kvzA13 LEU 28 HD23 0.23 0.00 -0.10 -0.04 0.89 0.98 1kvzA13 PHE 29 H 0.29 -0.13 -0.23 -0.55 8.34 7.73 1kvzA13 PHE 29 HA 0.07 0.13 0.50 -0.75 4.62 4.57 1kvzA13 PHE 29 HB2 0.01 -0.10 0.14 -0.04 3.15 3.17 1kvzA13 PHE 29 HB3 0.04 0.01 0.10 -0.04 3.06 3.18 1kvzA13 PHE 29 HD2 0.04 -0.10 -0.13 -0.04 7.28 7.05 1kvzA13 PHE 29 HE2 0.24 -0.01 -0.11 -0.04 7.38 7.46 1kvzA13 PHE 29 HZ 0.25 -0.01 -0.04 -0.04 7.32 7.48 1kvzA13 ASP 30 H 0.18 0.11 -0.36 -0.55 8.40 7.78 1kvzA13 ASP 30 HA 0.09 0.13 0.26 -0.75 4.63 4.35 1kvzA13 ASP 30 HB2 0.08 0.11 -0.46 -0.04 2.71 2.40 1kvzA13 ASP 30 HB3 0.06 0.00 0.05 -0.04 2.70 2.77 1kvzA13 CYS 31 H 0.20 0.37 -0.26 -0.55 8.50 8.26 1kvzA13 CYS 31 HA 0.32 -0.03 0.23 -0.75 4.58 4.34 1kvzA13 CYS 31 HB2 0.09 -0.04 -0.50 -0.04 2.97 2.48 1kvzA13 CYS 31 HB3 0.09 -0.02 0.25 -0.04 2.97 3.25 1kvzA13 LYS 32 H 0.11 0.15 -0.31 -0.55 8.42 7.82 1kvzA13 LYS 32 HA -0.02 0.03 0.35 -0.75 4.32 3.93 1kvzA13 LYS 32 HB2 -0.23 -0.03 0.12 -0.04 1.87 1.69 1kvzA13 LYS 32 HB3 -0.17 -0.22 0.12 -0.04 1.79 1.48 1kvzA13 LYS 32 HG2 -0.00 0.09 -0.01 -0.04 1.46 1.49 1kvzA13 LYS 32 HG3 -0.05 0.07 0.07 -0.04 1.46 1.51 1kvzA13 LYS 32 HD2 -0.04 -0.02 0.07 -0.04 1.69 1.66 1kvzA13 LYS 32 HD3 -0.05 -0.18 0.13 -0.04 1.68 1.54 1kvzA13 LYS 32 HE2 0.01 0.09 -0.01 -0.04 2.99 3.03 1kvzA13 LYS 32 HE3 0.01 -0.05 0.03 -0.04 2.99 2.93 1kvzA13 ASP 33 H -0.10 0.07 0.14 -0.55 8.40 7.96 1kvzA13 ASP 33 HA -0.15 0.15 0.60 -0.75 4.63 4.48 1kvzA13 ASP 33 HB2 -0.09 -0.02 0.24 -0.04 2.71 2.81 1kvzA13 ASP 33 HB3 -0.11 -0.02 0.09 -0.04 2.70 2.62 1kvzA13 LYS 34 H -0.17 0.12 0.18 -0.55 8.42 8.00 1kvzA13 LYS 34 HA -0.18 0.48 0.96 -0.75 4.32 4.84 1kvzA13 LYS 34 HB2 -0.16 -0.03 -0.03 -0.04 1.87 1.61 1kvzA13 LYS 34 HB3 -0.16 -0.04 -0.04 -0.04 1.79 1.52 1kvzA13 LYS 34 HG2 -0.13 -0.06 -0.03 -0.04 1.46 1.20 1kvzA13 LYS 34 HG3 -0.13 -0.13 -0.53 -0.04 1.46 0.62 1kvzA13 LYS 34 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 1kvzA13 LYS 34 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.47 1kvzA13 LYS 34 HE2 -0.08 0.07 -0.06 -0.04 2.99 2.88 1kvzA13 LYS 34 HE3 -0.08 -0.03 -0.04 -0.04 2.99 2.80 1kvzA13 ASN 35 H -0.22 0.32 0.11 -0.55 8.53 8.19 1kvzA13 ASN 35 HA -0.32 0.10 0.68 -0.75 4.76 4.47 1kvzA13 ASN 35 HB2 -0.39 -0.04 -0.05 -0.04 2.88 2.35 1kvzA13 ASN 35 HB3 -0.12 0.08 -0.02 -0.04 2.79 2.69 1kvzA13 ASN 35 HD21 0.16 0.08 -0.02 -0.04 7.03 7.21 1kvzA13 ASN 35 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.66 1kvzA13 THR 36 H -0.41 0.17 0.10 -0.55 8.28 7.60 1kvzA13 THR 36 HA -0.44 -0.02 0.82 -0.75 4.39 4.00 1kvzA13 THR 36 HB -0.31 0.03 0.04 -0.04 4.32 4.05 1kvzA13 THR 36 HG23 -0.10 -0.01 -0.15 -0.04 1.22 0.93 1kvzA13 PHE 37 H -0.35 0.40 0.09 -0.55 8.34 7.93 1kvzA13 PHE 37 HA -0.18 0.34 0.68 -0.75 4.62 4.71 1kvzA13 PHE 37 HB2 0.04 -0.08 -0.00 -0.04 3.15 3.06 1kvzA13 PHE 37 HB3 -0.03 -0.06 -0.21 -0.04 3.06 2.72 1kvzA13 PHE 37 HD2 -0.02 0.11 -0.22 -0.04 7.28 7.10 1kvzA13 PHE 37 HE2 0.10 -0.05 -0.08 -0.04 7.38 7.30 1kvzA13 PHE 37 HZ 0.24 -0.08 -0.06 -0.04 7.32 7.37 1kvzA13 ILE 38 H 0.11 0.26 -0.14 -0.55 8.25 7.93 1kvzA13 ILE 38 HA 0.16 0.21 0.95 -0.75 4.18 4.74 1kvzA13 ILE 38 HB 0.03 0.16 0.15 -0.04 1.89 2.19 1kvzA13 ILE 38 HG12 0.11 -0.01 -0.10 -0.04 1.49 1.45 1kvzA13 ILE 38 HG13 0.29 -0.08 -0.04 -0.04 1.21 1.33 1kvzA13 ILE 38 HG23 0.08 -0.03 -0.06 -0.04 0.93 0.88 1kvzA13 ILE 38 HD13 0.19 0.05 -0.20 -0.04 0.88 0.87 1kvzA13 TYR 39 H 0.20 0.54 0.19 -0.55 8.29 8.66 1kvzA13 TYR 39 HA 0.00 0.15 0.73 -0.75 4.56 4.69 1kvzA13 TYR 39 HB2 -0.06 0.01 -0.04 -0.04 3.06 2.92 1kvzA13 TYR 39 HB3 0.00 -0.09 0.27 -0.04 2.98 3.12 1kvzA13 TYR 39 HD2 0.04 0.02 -0.13 -0.04 7.15 7.04 1kvzA13 TYR 39 HE2 0.03 -0.00 -0.21 -0.04 6.85 6.63 1kvzA13 SER 40 H -0.19 0.47 0.23 -0.55 8.46 8.42 1kvzA13 SER 40 HA -0.31 0.02 0.45 -0.75 4.49 3.89 1kvzA13 SER 40 HB2 -0.41 0.12 -0.28 -0.04 3.95 3.34 1kvzA13 SER 40 HB3 -0.29 0.05 -0.14 -0.04 3.93 3.52 1kvzA13 LEU 41 H -0.14 0.08 0.18 -0.55 8.37 7.94 1kvzA13 LEU 41 HA -0.05 0.27 0.78 -0.75 4.35 4.59 1kvzA13 LEU 41 HB2 -0.05 -0.02 0.18 -0.04 1.64 1.71 1kvzA13 LEU 41 HB3 -0.01 -0.14 0.14 -0.04 1.64 1.59 1kvzA13 LEU 41 HG -0.05 0.11 0.06 -0.04 1.64 1.71 1kvzA13 LEU 41 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.71 1kvzA13 LEU 41 HD23 -0.02 -0.00 0.05 -0.04 0.89 0.88 1kvzA13 PRO 42 HA 0.34 0.12 0.45 -0.51 4.44 4.84 1kvzA13 PRO 42 HB2 0.36 0.05 0.02 -0.04 2.28 2.67 1kvzA13 PRO 42 HB3 0.54 0.09 0.10 -0.04 2.02 2.71 1kvzA13 PRO 42 HG2 0.12 0.03 0.06 -0.04 2.03 2.21 1kvzA13 PRO 42 HG3 0.16 0.09 0.08 -0.04 2.03 2.33 1kvzA13 PRO 42 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 1kvzA13 PRO 42 HD3 0.04 0.25 0.25 -0.04 3.65 4.15 1kvzA13 GLY 43 H 0.04 0.08 -0.23 -0.55 8.43 7.78 1kvzA13 GLY 43 HA2 -0.01 0.12 0.43 -0.51 4.01 4.04 1kvzA13 GLY 43 HA3 0.00 0.05 0.28 -0.51 4.01 3.84 1kvzA13 PRO 44 HA -0.00 0.13 0.44 -0.51 4.44 4.49 1kvzA13 PRO 44 HB2 -0.03 0.07 -0.02 -0.04 2.28 2.26 1kvzA13 PRO 44 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1kvzA13 PRO 44 HG2 -0.08 0.08 0.10 -0.04 2.03 2.10 1kvzA13 PRO 44 HG3 -0.04 0.05 0.09 -0.04 2.03 2.08 1kvzA13 PRO 44 HD2 -0.00 0.02 -0.31 -0.04 3.68 3.35 1kvzA13 PRO 44 HD3 -0.01 0.12 0.11 -0.04 3.65 3.83 1kvzA13 VAL 45 H 0.02 0.27 -0.31 -0.55 8.24 7.67 1kvzA13 VAL 45 HA 0.02 0.07 0.46 -0.75 4.13 3.92 1kvzA13 VAL 45 HB 0.25 -0.07 0.14 -0.04 2.12 2.39 1kvzA13 VAL 45 HG13 0.39 0.01 -0.12 -0.04 0.97 1.20 1kvzA13 VAL 45 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.72 1kvzA13 LYS 46 H 0.12 0.37 -0.06 -0.55 8.42 8.29 1kvzA13 LYS 46 HA -0.11 0.03 0.37 -0.75 4.32 3.86 1kvzA13 LYS 46 HB2 -0.23 -0.01 0.21 -0.04 1.87 1.80 1kvzA13 LYS 46 HB3 -0.18 0.05 0.07 -0.04 1.79 1.69 1kvzA13 LYS 46 HG2 -0.34 0.02 0.13 -0.04 1.46 1.23 1kvzA13 LYS 46 HG3 -0.82 -0.03 0.14 -0.04 1.46 0.71 1kvzA13 LYS 46 HD2 -0.76 -0.00 0.04 -0.04 1.69 0.92 1kvzA13 LYS 46 HD3 -0.63 -0.05 0.02 -0.04 1.68 0.99 1kvzA13 LYS 46 HE2 -0.27 -0.06 -0.02 -0.04 2.99 2.61 1kvzA13 LYS 46 HE3 -0.22 0.01 -0.07 -0.04 2.99 2.67 1kvzA13 ALA 47 H -0.02 0.13 -0.79 -0.55 8.40 7.17 1kvzA13 ALA 47 HA -0.06 0.00 0.38 -0.75 4.34 3.91 1kvzA13 ALA 47 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 1kvzA13 LEU 48 H -0.00 0.40 -0.33 -0.55 8.37 7.89 1kvzA13 LEU 48 HA -0.00 0.03 0.36 -0.75 4.35 3.98 1kvzA13 LEU 48 HB2 0.02 0.15 0.06 -0.04 1.64 1.84 1kvzA13 LEU 48 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.54 1kvzA13 LEU 48 HG 0.05 0.14 0.14 -0.04 1.64 1.92 1kvzA13 LEU 48 HD13 0.15 -0.02 0.09 -0.04 0.93 1.10 1kvzA13 LEU 48 HD23 0.06 -0.05 0.06 -0.04 0.89 0.91 1kvzA13 CYS 49 H -0.06 0.26 -0.51 -0.55 8.50 7.64 1kvzA13 CYS 49 HA -0.09 -0.02 0.31 -0.75 4.58 4.03 1kvzA13 CYS 49 HB2 -0.14 0.23 0.07 -0.04 2.97 3.08 1kvzA13 CYS 49 HB3 -0.14 -0.18 -0.16 -0.04 2.97 2.45 1kvzA13 ARG 50 H -0.07 0.38 -0.52 -0.55 8.46 7.69 1kvzA13 ARG 50 HA -0.09 -0.06 0.37 -0.75 4.34 3.81 1kvzA13 ARG 50 HB2 -0.06 0.08 0.24 -0.04 1.90 2.11 1kvzA13 ARG 50 HB3 -0.05 -0.01 0.21 -0.04 1.80 1.91 1kvzA13 ARG 50 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 1kvzA13 ARG 50 HG3 -0.06 -0.05 0.03 -0.04 1.67 1.56 1kvzA13 ARG 50 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1kvzA13 ARG 50 HD3 -0.04 -0.04 -0.07 -0.04 3.22 3.02 1kvzA13 GLY 51 H -0.09 0.20 0.27 -0.55 8.43 8.26 1kvzA13 GLY 51 HA2 -0.07 -0.06 0.29 -0.51 4.01 3.66 1kvzA13 GLY 51 HA3 -0.07 0.18 0.68 -0.51 4.01 4.28 1kvzA13 VAL 52 H -0.13 0.63 0.01 -0.55 8.24 8.21 1kvzA13 VAL 52 HA -0.31 0.01 0.46 -0.75 4.13 3.54 1kvzA13 VAL 52 HB -0.16 -0.12 0.00 -0.04 2.12 1.80 1kvzA13 VAL 52 HG13 -0.28 -0.08 -0.26 -0.04 0.97 0.31 1kvzA13 VAL 52 HG23 -0.13 0.04 -0.06 -0.04 0.95 0.75 1kvzA13 ILE 53 H -0.52 0.11 0.26 -0.55 8.25 7.55 1kvzA13 ILE 53 HA -0.21 0.14 0.91 -0.75 4.18 4.27 1kvzA13 ILE 53 HB 0.00 -0.02 0.13 -0.04 1.89 1.97 1kvzA13 ILE 53 HG12 -0.13 0.22 -0.04 -0.04 1.49 1.50 1kvzA13 ILE 53 HG13 -0.02 -0.02 0.00 -0.04 1.21 1.14 1kvzA13 ILE 53 HG23 -0.04 -0.00 0.01 -0.04 0.93 0.86 1kvzA13 ILE 53 HD13 -0.07 0.03 -0.21 -0.04 0.88 0.59 1kvzA13 PHE 54 H -0.95 0.06 0.22 -0.55 8.34 7.11 1kvzA13 PHE 54 HA -0.21 0.18 0.93 -0.75 4.62 4.77 1kvzA13 PHE 54 HB2 -0.06 0.02 0.14 -0.04 3.15 3.21 1kvzA13 PHE 54 HB3 -0.09 0.02 0.04 -0.04 3.06 2.99 1kvzA13 PHE 54 HD2 -0.05 0.13 -0.12 -0.04 7.28 7.20 1kvzA13 PHE 54 HE2 -0.03 0.03 0.01 -0.04 7.38 7.34 1kvzA13 PHE 54 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 1kvzA13 SER 55 H 0.16 0.08 0.14 -0.55 8.46 8.29 1kvzA13 SER 55 HA 0.02 0.09 0.25 -0.75 4.49 4.09 1kvzA13 SER 55 HB2 0.07 0.01 -0.04 -0.04 3.95 3.96 1kvzA13 SER 55 HB3 0.08 -0.01 0.09 -0.04 3.93 4.05 1kvzA13 ALA 56 H -0.03 0.34 0.38 -0.55 8.40 8.54 1kvzA13 ALA 56 HA 0.05 0.07 0.66 -0.75 4.34 4.37 1kvzA13 ALA 56 HB3 -0.14 0.01 -0.06 -0.04 1.41 1.19 1kvzA13 ASP 57 H 0.02 0.14 0.15 -0.55 8.40 8.16 1kvzA13 ASP 57 HA 0.01 0.31 0.82 -0.75 4.63 5.02 1kvzA13 ASP 57 HB2 0.02 -0.00 0.05 -0.04 2.71 2.74 1kvzA13 ASP 57 HB3 0.02 -0.01 -0.11 -0.04 2.70 2.56 1kvzA13 VAL 58 H 0.02 0.62 0.33 -0.55 8.24 8.66 1kvzA13 VAL 58 HA 0.01 0.14 0.77 -0.75 4.13 4.29 1kvzA13 VAL 58 HB -0.03 0.02 -0.22 -0.04 2.12 1.85 1kvzA13 VAL 58 HG13 0.00 0.02 -0.18 -0.04 0.97 0.77 1kvzA13 VAL 58 HG23 0.00 0.05 -0.05 -0.04 0.95 0.91 1kvzA13 LEU 59 H 0.02 0.18 0.13 -0.55 8.37 8.15 1kvzA13 LEU 59 HA 0.05 0.28 0.90 -0.75 4.35 4.83 1kvzA13 LEU 59 HB2 0.02 -0.02 0.10 -0.04 1.64 1.69 1kvzA13 LEU 59 HB3 0.02 0.08 -0.02 -0.04 1.64 1.68 1kvzA13 LEU 59 HG 0.03 -0.09 -0.31 -0.04 1.64 1.23 1kvzA13 LEU 59 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1kvzA13 LEU 59 HD23 0.04 -0.02 -0.41 -0.04 0.89 0.46 1kvzA13 SER 60 H 0.08 0.24 0.26 -0.55 8.46 8.49 1kvzA13 SER 60 HA 0.17 0.05 0.37 -0.75 4.49 4.32 1kvzA13 SER 60 HB2 0.18 0.06 0.04 -0.04 3.95 4.20 1kvzA13 SER 60 HB3 0.36 0.08 0.15 -0.04 3.93 4.48 1kvzA13 ASN 61 H 0.18 0.12 0.19 -0.55 8.53 8.47 1kvzA13 ASN 61 HA 0.02 0.12 0.47 -0.75 4.76 4.61 1kvzA13 ASN 61 HB2 0.07 0.03 0.15 -0.04 2.88 3.09 1kvzA13 ASN 61 HB3 0.12 -0.03 0.09 -0.04 2.79 2.93 1kvzA13 ASN 61 HD21 0.04 -0.01 -0.11 -0.04 7.03 6.90 1kvzA13 ASN 61 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1kvzA13 SER 62 H -0.15 0.09 -0.17 -0.55 8.46 7.69 1kvzA13 SER 62 HA -0.20 0.09 0.50 -0.75 4.49 4.13 1kvzA13 SER 62 HB2 -0.11 -0.08 -0.14 -0.04 3.95 3.58 1kvzA13 SER 62 HB3 -0.24 0.09 -0.07 -0.04 3.93 3.67 1kvzA13 GLU 63 H -0.29 0.11 0.02 -0.55 8.60 7.88 1kvzA13 GLU 63 HA -0.44 0.12 -0.04 -0.75 4.29 3.18 1kvzA13 GLU 63 HB2 -0.18 0.04 -0.25 -0.04 2.09 1.66 1kvzA13 GLU 63 HB3 -0.17 -0.08 -0.08 -0.04 1.99 1.62 1kvzA13 GLU 63 HG2 -0.23 -0.07 0.07 -0.04 2.34 2.06 1kvzA13 GLU 63 HG3 -0.21 0.03 -0.19 -0.04 2.34 1.92 1kvzA13 PHE 64 H -0.23 0.38 0.26 -0.55 8.34 8.20 1kvzA13 PHE 64 HA -0.22 0.16 0.87 -0.75 4.62 4.68 1kvzA13 PHE 64 HB2 0.01 0.04 0.03 -0.04 3.15 3.19 1kvzA13 PHE 64 HB3 -0.03 0.04 0.19 -0.04 3.06 3.22 1kvzA13 PHE 64 HD2 -0.01 0.00 -0.01 -0.04 7.28 7.23 1kvzA13 PHE 64 HE2 0.02 -0.09 -0.00 -0.04 7.38 7.26 1kvzA13 PHE 64 HZ 0.02 -0.20 0.06 -0.04 7.32 7.15 1kvzA13 TYR 65 H 0.02 0.14 0.25 -0.55 8.29 8.15 1kvzA13 TYR 65 HA -0.15 0.27 0.74 -0.75 4.56 4.67 1kvzA13 TYR 65 HB2 -0.34 -0.04 0.22 -0.04 3.06 2.87 1kvzA13 TYR 65 HB3 -1.11 0.01 0.07 -0.04 2.98 1.91 1kvzA13 TYR 65 HD2 -0.29 0.08 0.07 -0.04 7.15 6.97 1kvzA13 TYR 65 HE2 -0.12 -0.00 -0.02 -0.04 6.85 6.67 1kvzA13 LEU 66 H 0.22 0.57 0.42 -0.55 8.37 9.03 1kvzA13 LEU 66 HA 0.16 0.30 1.03 -0.75 4.35 5.08 1kvzA13 LEU 66 HB2 0.12 -0.13 0.06 -0.04 1.64 1.65 1kvzA13 LEU 66 HB3 0.08 0.09 -0.02 -0.04 1.64 1.74 1kvzA13 LEU 66 HG 0.10 0.07 -0.23 -0.04 1.64 1.54 1kvzA13 LEU 66 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 1kvzA13 LEU 66 HD23 0.16 0.07 -0.18 -0.04 0.89 0.89 1kvzA13 ALA 67 H 0.21 0.40 -0.04 -0.55 8.40 8.41 1kvzA13 ALA 67 HA 0.25 0.21 0.95 -0.75 4.34 4.99 1kvzA13 ALA 67 HB3 0.38 -0.00 0.05 -0.04 1.41 1.79 1kvzA13 GLU 68 H 0.04 0.57 0.27 -0.55 8.60 8.94 1kvzA13 GLU 68 HA -0.41 0.30 1.17 -0.75 4.29 4.59 1kvzA13 GLU 68 HB2 -0.14 -0.02 -0.17 -0.04 2.09 1.72 1kvzA13 GLU 68 HB3 -0.16 -0.05 -0.02 -0.04 1.99 1.71 1kvzA13 GLU 68 HG2 0.00 0.11 0.02 -0.04 2.34 2.43 1kvzA13 GLU 68 HG3 -0.02 -0.08 0.15 -0.04 2.34 2.35 1kvzA13 CYS 69 H -0.25 0.75 0.26 -0.55 8.50 8.71 1kvzA13 CYS 69 HA 0.11 0.13 0.83 -0.75 4.58 4.90 1kvzA13 CYS 69 HB2 0.27 0.11 0.18 -0.04 2.97 3.49 1kvzA13 CYS 69 HB3 0.58 0.02 -0.02 -0.04 2.97 3.52 1kvzA13 ASN 70 H 0.01 0.52 0.19 -0.55 8.53 8.70 1kvzA13 ASN 70 HA -0.12 0.12 0.83 -0.75 4.76 4.84 1kvzA13 ASN 70 HB2 -0.05 0.03 0.09 -0.04 2.88 2.91 1kvzA13 ASN 70 HB3 -0.08 0.04 -0.07 -0.04 2.79 2.64 1kvzA13 ASN 70 HD21 -0.06 0.03 -0.08 -0.04 7.03 6.88 1kvzA13 ASN 70 HD22 -0.06 -0.02 -0.11 -0.04 7.74 7.50 1kvzA13 VAL 71 H -0.24 0.32 0.18 -0.55 8.24 7.95 1kvzA13 VAL 71 HA -0.40 0.21 0.90 -0.75 4.13 4.08 1kvzA13 VAL 71 HB -0.32 -0.06 0.25 -0.04 2.12 1.95 1kvzA13 VAL 71 HG13 -0.30 0.03 -0.15 -0.04 0.97 0.50 1kvzA13 VAL 71 HG23 -1.48 0.04 -0.14 -0.04 0.95 -0.67 1kvzA13 LYS 72 H -0.12 0.36 0.19 -0.55 8.42 8.29 1kvzA13 LYS 72 HA -0.06 0.01 0.34 -0.75 4.32 3.86 1kvzA13 LYS 72 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.78 1kvzA13 LYS 72 HB3 -0.03 0.06 0.00 -0.04 1.79 1.78 1kvzA13 LYS 72 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.34 1kvzA13 LYS 72 HG3 -0.04 0.03 -0.03 -0.04 1.46 1.37 1kvzA13 LYS 72 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 1kvzA13 LYS 72 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.53 1kvzA13 LYS 72 HE2 -0.00 0.02 -0.26 -0.04 2.99 2.71 1kvzA13 LYS 72 HE3 -0.00 -0.00 -0.18 -0.04 2.99 2.76 1kvzA13 PRO 73 HA -0.05 0.10 0.53 -0.51 4.44 4.52 1kvzA13 PRO 73 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 1kvzA13 PRO 73 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 1kvzA13 PRO 73 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1kvzA13 PRO 73 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 1kvzA13 PRO 73 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 1kvzA13 PRO 73 HD3 -0.05 0.16 0.20 -0.04 3.65 3.92 1kvzA13 ARG 74 H -0.03 0.14 0.18 -0.55 8.46 8.21 1kvzA13 ARG 74 HA -0.01 -0.00 0.32 -0.75 4.34 3.88 1kvzA13 ARG 74 HB2 -0.02 0.13 -0.39 -0.04 1.90 1.58 1kvzA13 ARG 74 HB3 -0.01 -0.01 0.25 -0.04 1.80 1.99 1kvzA13 ARG 74 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1kvzA13 ARG 74 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 1kvzA13 ARG 74 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1kvzA13 ARG 74 HD3 -0.01 0.02 0.07 -0.04 3.22 3.26 1kvzA13 LYS 75 H -0.02 0.14 -0.18 -0.55 8.42 7.81 1kvzA13 LYS 75 HA -0.00 0.19 0.77 -0.75 4.32 4.52 1kvzA13 LYS 75 HB2 -0.02 0.08 -0.14 -0.04 1.87 1.75 1kvzA13 LYS 75 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.69 1kvzA13 LYS 75 HG2 -0.01 0.18 -0.58 -0.04 1.46 1.01 1kvzA13 LYS 75 HG3 -0.02 0.11 -0.54 -0.04 1.46 0.96 1kvzA13 LYS 75 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.48 1kvzA13 LYS 75 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.54 1kvzA13 LYS 75 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1kvzA13 LYS 75 HE3 -0.01 0.07 -0.08 -0.04 2.99 2.93 1kvzA13 PRO 76 HA 0.02 0.09 0.45 -0.51 4.44 4.50 1kvzA13 PRO 76 HB2 0.03 0.05 0.14 -0.04 2.28 2.45 1kvzA13 PRO 76 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1kvzA13 PRO 76 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1kvzA13 PRO 76 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1kvzA13 PRO 76 HD2 0.01 0.10 0.09 -0.04 3.68 3.84 1kvzA13 PRO 76 HD3 0.01 0.17 0.16 -0.04 3.65 3.94 1kvzA13 CYS 77 H 0.02 0.40 0.19 -0.55 8.50 8.56 1kvzA13 CYS 77 HA 0.07 0.12 0.24 -0.75 4.58 4.26 1kvzA13 CYS 77 HB2 0.11 0.01 -0.35 -0.04 2.97 2.70 1kvzA13 CYS 77 HB3 0.27 -0.06 0.15 -0.04 2.97 3.29 1kvzA13 LYS 78 H 0.00 0.14 -0.33 -0.55 8.42 7.68 1kvzA13 LYS 78 HA 0.16 0.11 0.73 -0.75 4.32 4.56 1kvzA13 LYS 78 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 1kvzA13 LYS 78 HB3 0.04 0.02 -0.01 -0.04 1.79 1.79 1kvzA13 LYS 78 HG2 0.03 -0.10 -0.46 -0.04 1.46 0.88 1kvzA13 LYS 78 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 1kvzA13 LYS 78 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.65 1kvzA13 LYS 78 HD3 0.06 0.26 -0.25 -0.04 1.68 1.71 1kvzA13 LYS 78 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 1kvzA13 LYS 78 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.91 1kvzA13 TYR 79 H 0.34 0.11 0.14 -0.55 8.29 8.33 1kvzA13 TYR 79 HA 0.02 0.34 0.77 -0.75 4.56 4.93 1kvzA13 TYR 79 HB2 0.04 -0.15 -0.04 -0.04 3.06 2.87 1kvzA13 TYR 79 HB3 0.06 -0.07 -0.12 -0.04 2.98 2.81 1kvzA13 TYR 79 HD2 0.11 -0.03 -0.36 -0.04 7.15 6.83 1kvzA13 TYR 79 HE2 0.14 0.02 -0.22 -0.04 6.85 6.75 1kvzA13 LYS 80 H 0.09 0.47 0.23 -0.55 8.42 8.65 1kvzA13 LYS 80 HA 0.05 0.04 0.78 -0.75 4.32 4.44 1kvzA13 LYS 80 HB2 0.01 0.02 -0.19 -0.04 1.87 1.67 1kvzA13 LYS 80 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.79 1kvzA13 LYS 80 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1kvzA13 LYS 80 HG3 -0.00 0.10 -0.02 -0.04 1.46 1.50 1kvzA13 LYS 80 HD2 0.01 -0.04 0.18 -0.04 1.69 1.81 1kvzA13 LYS 80 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1kvzA13 LYS 80 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1kvzA13 LYS 80 HE3 -0.02 0.01 0.06 -0.04 2.99 3.00 1kvzA13 LEU 81 H 0.02 0.10 0.18 -0.55 8.37 8.12 1kvzA13 LEU 81 HA 0.04 0.23 0.70 -0.75 4.35 4.57 1kvzA13 LEU 81 HB2 0.00 -0.06 0.20 -0.04 1.64 1.74 1kvzA13 LEU 81 HB3 -0.04 -0.01 0.07 -0.04 1.64 1.62 1kvzA13 LEU 81 HG -0.00 -0.05 0.10 -0.04 1.64 1.65 1kvzA13 LEU 81 HD13 0.05 0.05 -0.02 -0.04 0.93 0.96 1kvzA13 LEU 81 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.81 1kvzA13 LYS 82 H 0.02 0.50 0.36 -0.55 8.42 8.75 1kvzA13 LYS 82 HA -0.00 0.11 0.94 -0.75 4.32 4.61 1kvzA13 LYS 82 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 1kvzA13 LYS 82 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.74 1kvzA13 LYS 82 HG2 -0.00 0.02 0.10 -0.04 1.46 1.54 1kvzA13 LYS 82 HG3 -0.01 0.00 -0.10 -0.04 1.46 1.31 1kvzA13 LYS 82 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 1kvzA13 LYS 82 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.54 1kvzA13 LYS 82 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 1kvzA13 LYS 82 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1kvzA13 LYS 83 H 0.02 0.13 0.19 -0.55 8.42 8.20 1kvzA13 LYS 83 HA 0.34 0.43 1.01 -0.75 4.32 5.34 1kvzA13 LYS 83 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 1kvzA13 LYS 83 HB3 0.61 -0.01 0.09 -0.04 1.79 2.44 1kvzA13 LYS 83 HG2 -1.22 -0.03 -0.02 -0.04 1.46 0.16 1kvzA13 LYS 83 HG3 -0.06 0.08 -0.07 -0.04 1.46 1.38 1kvzA13 LYS 83 HD2 -0.13 -0.06 -0.18 -0.04 1.69 1.28 1kvzA13 LYS 83 HD3 -0.24 0.01 0.04 -0.04 1.68 1.45 1kvzA13 LYS 83 HE2 -0.35 0.00 -0.06 -0.04 2.99 2.54 1kvzA13 LYS 83 HE3 -0.27 0.01 -0.03 -0.04 2.99 2.67 1kvzA13 SER 84 H 0.38 0.32 0.43 -0.55 8.46 9.04 1kvzA13 SER 84 HA 0.19 0.11 0.58 -0.75 4.49 4.61 1kvzA13 SER 84 HB2 0.11 0.02 -0.08 -0.04 3.95 3.95 1kvzA13 SER 84 HB3 0.09 -0.08 0.08 -0.04 3.93 3.98 1kvzA13 SER 85 H 0.09 0.21 0.11 -0.55 8.46 8.32 1kvzA13 SER 85 HA -0.01 0.42 0.81 -0.75 4.49 4.96 1kvzA13 SER 85 HB2 0.05 -0.03 -0.19 -0.04 3.95 3.74 1kvzA13 SER 85 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.95 1kvzA13 ASN 86 H -0.03 0.53 0.24 -0.55 8.53 8.72 1kvzA13 ASN 86 HA -0.06 0.05 0.55 -0.75 4.76 4.55 1kvzA13 ASN 86 HB2 0.01 0.02 -0.35 -0.04 2.88 2.52 1kvzA13 ASN 86 HB3 0.02 0.10 -0.05 -0.04 2.79 2.82 1kvzA13 ASN 86 HD21 0.02 0.06 -0.00 -0.04 7.03 7.07 1kvzA13 ASN 86 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1kvzA13 ARG 87 H -0.04 0.10 0.18 -0.55 8.46 8.14 1kvzA13 ARG 87 HA -0.12 0.13 0.49 -0.75 4.34 4.09 1kvzA13 ARG 87 HB2 -0.03 -0.01 0.16 -0.04 1.90 1.97 1kvzA13 ARG 87 HB3 -0.01 -0.00 0.13 -0.04 1.80 1.88 1kvzA13 ARG 87 HG2 -0.08 0.24 -0.14 -0.04 1.67 1.65 1kvzA13 ARG 87 HG3 -0.21 -0.05 -0.37 -0.04 1.67 1.00 1kvzA13 ARG 87 HD2 -0.14 -0.14 -0.02 -0.04 3.22 2.89 1kvzA13 ARG 87 HD3 -0.08 -0.09 0.06 -0.04 3.22 3.07 1kvzA13 ILE 88 H 0.07 0.12 0.18 -0.55 8.25 8.08 1kvzA13 ILE 88 HA 0.11 -0.01 0.66 -0.75 4.18 4.19 1kvzA13 ILE 88 HB 0.21 0.08 -0.10 -0.04 1.89 2.04 1kvzA13 ILE 88 HG12 0.27 -0.06 -0.06 -0.04 1.49 1.59 1kvzA13 ILE 88 HG13 0.20 -0.07 0.07 -0.04 1.21 1.36 1kvzA13 ILE 88 HG23 0.19 0.03 -0.18 -0.04 0.93 0.94 1kvzA13 ILE 88 HD13 0.29 0.03 -0.10 -0.04 0.88 1.07 1kvzA13 CYS 89 H 0.12 0.41 -0.17 -0.55 8.50 8.31 1kvzA13 CYS 89 HA 0.07 0.41 0.77 -0.75 4.58 5.07 1kvzA13 CYS 89 HB2 0.06 0.02 -0.47 -0.04 2.97 2.54 1kvzA13 CYS 89 HB3 0.09 -0.21 -0.03 -0.04 2.97 2.78 1kvzA13 ILE 90 H 0.07 0.60 0.27 -0.55 8.25 8.64 1kvzA13 ILE 90 HA 0.10 0.01 0.99 -0.75 4.18 4.53 1kvzA13 ILE 90 HB 0.07 -0.01 -0.10 -0.04 1.89 1.81 1kvzA13 ILE 90 HG12 -0.04 -0.05 -0.11 -0.04 1.49 1.25 1kvzA13 ILE 90 HG13 0.02 0.10 0.04 -0.04 1.21 1.33 1kvzA13 ILE 90 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 1kvzA13 ILE 90 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.62 1kvzA13 ARG 91 H 0.07 0.81 0.29 -0.55 8.46 9.08 1kvzA13 ARG 91 HA 0.01 0.32 0.79 -0.75 4.34 4.71 1kvzA13 ARG 91 HB2 0.04 -0.01 -0.15 -0.04 1.90 1.74 1kvzA13 ARG 91 HB3 0.09 -0.11 0.08 -0.04 1.80 1.82 1kvzA13 ARG 91 HG2 0.04 -0.04 -0.25 -0.04 1.67 1.37 1kvzA13 ARG 91 HG3 0.03 0.02 -0.17 -0.04 1.67 1.51 1kvzA13 ARG 91 HD2 0.11 0.00 -0.13 -0.04 3.22 3.16 1kvzA13 ARG 91 HD3 0.09 -0.01 -0.12 -0.04 3.22 3.13 1kvzA13 CYS 92 H -0.04 0.85 0.39 -0.55 8.50 9.16 1kvzA13 CYS 92 HA -0.06 0.21 0.81 -0.75 4.58 4.79 1kvzA13 CYS 92 HB2 -0.08 0.02 -0.28 -0.04 2.97 2.59 1kvzA13 CYS 92 HB3 -0.10 0.02 -0.09 -0.04 2.97 2.76 1kvzA13 GLU 93 H -0.04 0.60 0.12 -0.55 8.60 8.73 1kvzA13 GLU 93 HA -0.16 0.17 0.10 -0.75 4.29 3.64 1kvzA13 GLU 93 HB2 0.01 0.05 -0.12 -0.04 2.09 1.99 1kvzA13 GLU 93 HB3 0.01 -0.03 -0.44 -0.04 1.99 1.49 1kvzA13 GLU 93 HG2 0.05 -0.00 -0.06 -0.04 2.34 2.28 1kvzA13 GLU 93 HG3 0.22 0.03 -0.07 -0.04 2.34 2.48 1kvzA13 HIS 94 H -0.33 0.29 -0.23 -0.55 8.41 7.60 1kvzA13 HIS 94 HA -0.06 0.05 0.41 -0.75 4.63 4.28 1kvzA13 HIS 94 HB2 -0.05 0.16 0.06 -0.04 3.26 3.39 1kvzA13 HIS 94 HB3 -0.05 -0.03 0.20 -0.04 3.20 3.27 1kvzA13 HIS 94 HD2 -0.01 -0.03 -0.30 -0.04 6.97 6.59 1kvzA13 HIS 94 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 1kvzA13 GLU 95 H -0.11 0.01 -0.61 -0.55 8.60 7.34 1kvzA13 GLU 95 HA -0.13 0.10 0.20 -0.75 4.29 3.71 1kvzA13 GLU 95 HB2 -0.13 0.16 0.28 -0.04 2.09 2.36 1kvzA13 GLU 95 HB3 -0.14 -0.06 -0.02 -0.04 1.99 1.72 1kvzA13 GLU 95 HG2 -0.11 0.04 -0.07 -0.04 2.34 2.16 1kvzA13 GLU 95 HG3 -0.08 -0.05 -0.67 -0.04 2.34 1.50 1kvzA13 LEU 96 H -0.06 0.29 -0.37 -0.55 8.37 7.68 1kvzA13 LEU 96 HA -0.19 0.21 0.83 -0.75 4.35 4.45 1kvzA13 LEU 96 HB2 0.02 0.16 0.08 -0.04 1.64 1.85 1kvzA13 LEU 96 HB3 0.10 -0.10 -0.16 -0.04 1.64 1.44 1kvzA13 LEU 96 HG -0.04 -0.14 -0.03 -0.04 1.64 1.38 1kvzA13 LEU 96 HD13 -0.54 0.03 0.01 -0.04 0.93 0.40 1kvzA13 LEU 96 HD23 -0.12 0.03 -0.39 -0.04 0.89 0.37 1kvzA13 PRO 97 HA -0.13 0.26 0.60 -0.51 4.44 4.66 1kvzA13 PRO 97 HB2 -0.75 0.04 -0.02 -0.04 2.28 1.50 1kvzA13 PRO 97 HB3 -0.28 0.01 -0.09 -0.04 2.02 1.63 1kvzA13 PRO 97 HG2 -2.13 0.02 0.04 -0.04 2.03 -0.08 1kvzA13 PRO 97 HG3 -0.45 0.05 -0.08 -0.04 2.03 1.52 1kvzA13 PRO 97 HD2 0.12 0.06 0.14 -0.04 3.68 3.96 1kvzA13 PRO 97 HD3 -0.20 0.21 0.03 -0.04 3.65 3.64 1kvzA13 VAL 98 H -0.03 0.36 0.33 -0.55 8.24 8.36 1kvzA13 VAL 98 HA 0.08 0.12 0.58 -0.75 4.13 4.15 1kvzA13 VAL 98 HB -0.19 -0.03 -0.30 -0.04 2.12 1.56 1kvzA13 VAL 98 HG13 0.02 0.04 -0.23 -0.04 0.97 0.76 1kvzA13 VAL 98 HG23 -0.15 -0.02 -0.05 -0.04 0.95 0.69 1kvzA13 HIS 99 H 0.08 0.25 0.19 -0.55 8.41 8.39 1kvzA13 HIS 99 HA 0.18 0.23 0.78 -0.75 4.63 5.07 1kvzA13 HIS 99 HB2 -0.01 -0.08 -0.04 -0.04 3.26 3.10 1kvzA13 HIS 99 HB3 -0.13 0.06 -0.04 -0.04 3.20 3.05 1kvzA13 HIS 99 HD2 0.14 0.07 0.19 -0.04 6.97 7.33 1kvzA13 HIS 99 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1kvzA13 PHE 100 H -0.04 0.23 0.12 -0.55 8.34 8.10 1kvzA13 PHE 100 HA 0.09 0.05 0.96 -0.75 4.62 4.97 1kvzA13 PHE 100 HB2 0.20 0.08 -0.02 -0.04 3.15 3.36 1kvzA13 PHE 100 HB3 0.38 0.02 -0.05 -0.04 3.06 3.38 1kvzA13 PHE 100 HD2 0.15 0.00 -0.14 -0.04 7.28 7.26 1kvzA13 PHE 100 HE2 0.03 0.02 -0.00 -0.04 7.38 7.39 1kvzA13 PHE 100 HZ -0.01 0.00 0.02 -0.04 7.32 7.29 1kvzA13 ALA 101 H 0.12 0.43 0.34 -0.55 8.40 8.74 1kvzA13 ALA 101 HA -0.08 0.07 0.54 -0.75 4.34 4.11 1kvzA13 ALA 101 HB3 0.03 -0.04 -0.10 -0.04 1.41 1.26 1kvzA13 GLY 102 H 0.15 0.49 0.21 -0.55 8.43 8.73 1kvzA13 GLY 102 HA2 0.18 0.12 0.40 -0.51 4.01 4.20 1kvzA13 GLY 102 HA3 0.09 0.06 0.33 -0.51 4.01 3.98 1kvzA13 VAL 103 H 0.08 0.28 0.16 -0.55 8.24 8.20 1kvzA13 VAL 103 HA 0.10 0.08 0.84 -0.75 4.13 4.39 1kvzA13 VAL 103 HB 0.07 0.05 -0.13 -0.04 2.12 2.07 1kvzA13 VAL 103 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.94 1kvzA13 VAL 103 HG23 0.04 0.02 -0.02 -0.04 0.95 0.96 1kvzA13 GLY 104 H 0.05 0.41 -0.24 -0.55 8.43 8.10 1kvzA13 GLY 104 HA2 0.01 -0.12 0.29 -0.51 4.01 3.68 1kvzA13 GLY 104 HA3 0.02 0.08 0.38 -0.51 4.01 3.98 1kvzA13 ILE 105 H 0.02 0.43 0.37 -0.55 8.25 8.52 1kvzA13 ILE 105 HA 0.02 0.13 0.75 -0.75 4.18 4.33 1kvzA13 ILE 105 HB 0.01 -0.03 -0.09 -0.04 1.89 1.73 1kvzA13 ILE 105 HG12 0.01 0.33 -0.03 -0.04 1.49 1.77 1kvzA13 ILE 105 HG13 0.01 -0.07 0.10 -0.04 1.21 1.21 1kvzA13 ILE 105 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.83 1kvzA13 ILE 105 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1kvzA13 CYS 106 H 0.02 0.13 0.06 -0.55 8.50 8.16 1kvzA13 CYS 106 HA 0.03 0.16 0.71 -0.75 4.58 4.73 1kvzA13 CYS 106 HB2 0.03 -0.07 -0.08 -0.04 2.97 2.80 1kvzA13 CYS 106 HB3 0.02 0.16 -0.13 -0.04 2.97 2.98 1kvzA13 PRO 107 HA 0.01 0.15 0.29 -0.51 4.44 4.39 1kvzA13 PRO 107 HB2 0.01 0.03 0.05 -0.04 2.28 2.33 1kvzA13 PRO 107 HB3 0.01 0.04 0.02 -0.04 2.02 2.06 1kvzA13 PRO 107 HG2 0.01 0.03 0.03 -0.04 2.03 2.07 1kvzA13 PRO 107 HG3 0.01 0.07 0.03 -0.04 2.03 2.11 1kvzA13 PRO 107 HD2 0.02 0.08 0.07 -0.04 3.68 3.81 1kvzA13 PRO 107 HD3 0.03 0.17 0.12 -0.04 3.65 3.92