============================================================================= 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 -8.697 3.612 -5.501 -99.200 -91.000 TRP6 4 1.020 -6.842 2.093 -5.487 -99.200 -91.000 PHE 7 1.000 -5.010 0.985 -0.452 -99.200 -91.000 HIS 11 0.900 -0.895 -0.674 2.634 -99.200 -91.000 TRP 16 1.040 7.857 -9.929 -5.551 -99.200 -91.000 TRP6 16 1.020 9.626 -11.520 -5.837 -99.200 -91.000 PHE 29 1.000 5.732 6.276 -0.110 -99.200 -91.000 PHE 37 1.000 5.458 0.215 -1.724 -99.200 -91.000 TYR 39 0.840 2.337 -8.489 -9.077 -99.200 -91.000 PHE 54 1.000 -21.883 7.610 4.604 -99.200 -91.000 PHE 64 1.000 -4.604 -10.104 -2.940 -99.200 -91.000 TYR 65 0.840 4.316 -13.564 -4.598 -99.200 -91.000 TYR 79 0.840 14.081 4.132 1.631 -99.200 -91.000 HIS 94 0.900 -17.734 9.819 -1.325 -99.200 -91.000 HIS 99 0.900 -5.831 7.087 5.531 -99.200 -91.000 PHE 100 1.000 -1.868 1.888 6.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kvzA4 MET 1 HA 0.03 -0.09 0.19 -0.75 4.52 3.89 1kvzA4 MET 1 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 1kvzA4 MET 1 HB3 0.03 -0.04 -0.08 -0.04 2.03 1.90 1kvzA4 MET 1 HG2 0.02 -0.06 -0.07 -0.04 2.63 2.48 1kvzA4 MET 1 HG3 0.02 -0.03 0.01 -0.04 2.56 2.52 1kvzA4 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1kvzA4 GLN 2 H -0.00 0.10 -0.02 -0.55 8.47 8.00 1kvzA4 GLN 2 HA -0.09 0.19 0.83 -0.75 4.36 4.55 1kvzA4 GLN 2 HB2 -0.86 0.03 0.02 -0.04 2.15 1.30 1kvzA4 GLN 2 HB3 -0.07 0.09 -0.10 -0.04 2.02 1.91 1kvzA4 GLN 2 HG2 -0.04 -0.07 0.17 -0.04 2.40 2.42 1kvzA4 GLN 2 HG3 -0.10 -0.04 0.06 -0.04 2.39 2.27 1kvzA4 GLN 2 HE21 0.63 0.00 -0.06 -0.04 6.97 7.50 1kvzA4 GLN 2 HE22 0.20 0.00 -0.05 -0.04 7.69 7.80 1kvzA4 ASP 3 H 0.00 0.16 0.10 -0.55 8.40 8.13 1kvzA4 ASP 3 HA -0.02 0.24 0.67 -0.75 4.63 4.77 1kvzA4 ASP 3 HB2 0.08 -0.10 -0.03 -0.04 2.71 2.62 1kvzA4 ASP 3 HB3 0.08 -0.05 0.14 -0.04 2.70 2.84 1kvzA4 TRP 4 H 0.23 0.18 0.07 -0.55 7.97 7.90 1kvzA4 TRP 4 HA 0.13 0.30 0.39 -0.75 4.62 4.69 1kvzA4 TRP 4 HB2 0.03 0.04 0.15 -0.04 3.23 3.40 1kvzA4 TRP 4 HB3 0.05 -0.02 0.05 -0.04 3.23 3.27 1kvzA4 TRP 4 HD1 0.02 0.08 0.09 -0.04 7.22 7.37 1kvzA4 TRP 4 HE1 0.03 0.06 0.08 -0.04 10.20 10.33 1kvzA4 TRP 4 HE3 0.19 -0.12 -0.18 -0.04 7.59 7.45 1kvzA4 TRP 4 HZ2 0.10 -0.05 -0.08 -0.04 7.44 7.37 1kvzA4 TRP 4 HZ3 0.16 0.02 -0.17 -0.04 7.13 7.09 1kvzA4 TRP 4 HH2 0.18 0.00 -0.12 -0.04 7.19 7.22 1kvzA4 ALA 5 H 0.31 0.11 -0.06 -0.55 8.40 8.20 1kvzA4 ALA 5 HA 0.20 0.06 0.31 -0.75 4.34 4.16 1kvzA4 ALA 5 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 1kvzA4 THR 6 H 0.16 0.04 -0.44 -0.55 8.28 7.49 1kvzA4 THR 6 HA 0.08 0.07 0.46 -0.75 4.39 4.24 1kvzA4 THR 6 HB 0.11 0.11 0.02 -0.04 4.32 4.52 1kvzA4 THR 6 HG23 0.04 0.05 -0.04 -0.04 1.22 1.24 1kvzA4 PHE 7 H 0.29 0.49 0.02 -0.55 8.34 8.58 1kvzA4 PHE 7 HA 0.18 -0.02 0.35 -0.75 4.62 4.39 1kvzA4 PHE 7 HB2 -0.10 0.09 -0.04 -0.04 3.15 3.06 1kvzA4 PHE 7 HB3 -0.24 0.05 0.15 -0.04 3.06 2.99 1kvzA4 PHE 7 HD2 -0.50 -0.01 -0.22 -0.04 7.28 6.51 1kvzA4 PHE 7 HE2 -0.14 -0.03 -0.16 -0.04 7.38 7.02 1kvzA4 PHE 7 HZ -0.05 -0.02 -0.12 -0.04 7.32 7.09 1kvzA4 LYS 8 H 0.44 0.57 -0.36 -0.55 8.42 8.52 1kvzA4 LYS 8 HA 0.45 -0.01 0.36 -0.75 4.32 4.37 1kvzA4 LYS 8 HB2 0.47 -0.06 -0.04 -0.04 1.87 2.20 1kvzA4 LYS 8 HB3 0.21 0.17 0.13 -0.04 1.79 2.26 1kvzA4 LYS 8 HG2 0.03 -0.04 -0.08 -0.04 1.46 1.33 1kvzA4 LYS 8 HG3 0.08 0.06 -0.19 -0.04 1.46 1.38 1kvzA4 LYS 8 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.55 1kvzA4 LYS 8 HD3 0.16 0.00 -0.05 -0.04 1.68 1.75 1kvzA4 LYS 8 HE2 -0.48 -0.04 -0.03 -0.04 2.99 2.39 1kvzA4 LYS 8 HE3 -0.24 -0.01 -0.06 -0.04 2.99 2.64 1kvzA4 LYS 9 H 0.14 0.40 -0.07 -0.55 8.42 8.33 1kvzA4 LYS 9 HA 0.01 0.08 0.51 -0.75 4.32 4.17 1kvzA4 LYS 9 HB2 0.09 0.09 0.15 -0.04 1.87 2.16 1kvzA4 LYS 9 HB3 0.27 -0.02 -0.02 -0.04 1.79 1.98 1kvzA4 LYS 9 HG2 0.10 -0.06 0.02 -0.04 1.46 1.49 1kvzA4 LYS 9 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 1kvzA4 LYS 9 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 1kvzA4 LYS 9 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 1kvzA4 LYS 9 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1kvzA4 LYS 9 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1kvzA4 LYS 10 H 0.11 0.26 -0.40 -0.55 8.42 7.84 1kvzA4 LYS 10 HA 0.37 0.04 0.55 -0.75 4.32 4.52 1kvzA4 LYS 10 HB2 0.15 0.07 0.16 -0.04 1.87 2.22 1kvzA4 LYS 10 HB3 0.10 -0.05 -0.08 -0.04 1.79 1.71 1kvzA4 LYS 10 HG2 0.11 -0.05 0.00 -0.04 1.46 1.48 1kvzA4 LYS 10 HG3 0.02 0.02 -0.05 -0.04 1.46 1.41 1kvzA4 LYS 10 HD2 0.24 -0.03 -0.19 -0.04 1.69 1.66 1kvzA4 LYS 10 HD3 0.45 -0.06 -0.06 -0.04 1.68 1.96 1kvzA4 LYS 10 HE2 0.27 -0.02 0.01 -0.04 2.99 3.21 1kvzA4 LYS 10 HE3 0.11 -0.02 -0.00 -0.04 2.99 3.03 1kvzA4 HIS 11 H -0.26 0.65 0.09 -0.55 8.41 8.34 1kvzA4 HIS 11 HA 0.01 0.37 0.94 -0.75 4.63 5.19 1kvzA4 HIS 11 HB2 -1.36 0.02 0.04 -0.04 3.26 1.93 1kvzA4 HIS 11 HB3 -0.25 -0.10 0.13 -0.04 3.20 2.94 1kvzA4 HIS 11 HD2 0.09 -0.04 -0.18 -0.04 6.97 6.79 1kvzA4 HIS 11 HE1 -0.30 -0.08 -0.04 -0.04 7.75 7.28 1kvzA4 LEU 12 H 0.01 0.36 -0.10 -0.55 8.37 8.09 1kvzA4 LEU 12 HA 0.09 0.15 1.04 -0.75 4.35 4.88 1kvzA4 LEU 12 HB2 0.14 0.05 0.21 -0.04 1.64 2.00 1kvzA4 LEU 12 HB3 0.11 -0.06 0.01 -0.04 1.64 1.66 1kvzA4 LEU 12 HG 0.11 0.12 0.01 -0.04 1.64 1.84 1kvzA4 LEU 12 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.60 1kvzA4 LEU 12 HD23 0.34 -0.02 -0.14 -0.04 0.89 1.04 1kvzA4 THR 13 H 0.07 0.46 0.37 -0.55 8.28 8.63 1kvzA4 THR 13 HA -0.09 0.14 0.72 -0.75 4.39 4.41 1kvzA4 THR 13 HB 0.03 -0.09 0.02 -0.04 4.32 4.24 1kvzA4 THR 13 HG23 -0.37 0.06 -0.23 -0.04 1.22 0.63 1kvzA4 ASP 14 H -0.00 0.17 0.10 -0.55 8.40 8.12 1kvzA4 ASP 14 HA 0.01 0.21 0.78 -0.75 4.63 4.88 1kvzA4 ASP 14 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 1kvzA4 ASP 14 HB3 0.01 0.00 0.08 -0.04 2.70 2.75 1kvzA4 THR 15 H 0.20 0.20 -0.38 -0.55 8.28 7.75 1kvzA4 THR 15 HA 0.27 0.07 0.45 -0.75 4.39 4.42 1kvzA4 THR 15 HB 0.07 -0.05 -0.10 -0.04 4.32 4.19 1kvzA4 THR 15 HG23 0.07 0.02 0.05 -0.04 1.22 1.32 1kvzA4 TRP 16 H 0.07 0.16 0.06 -0.55 7.97 7.72 1kvzA4 TRP 16 HA -0.07 0.08 0.33 -0.75 4.62 4.21 1kvzA4 TRP 16 HB2 -0.51 0.01 0.08 -0.04 3.23 2.77 1kvzA4 TRP 16 HB3 -0.17 -0.01 0.06 -0.04 3.23 3.07 1kvzA4 TRP 16 HD1 0.11 -0.00 -0.04 -0.04 7.22 7.25 1kvzA4 TRP 16 HE1 0.16 -0.04 0.00 -0.04 10.20 10.28 1kvzA4 TRP 16 HE3 -0.06 -0.01 -0.05 -0.04 7.59 7.43 1kvzA4 TRP 16 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.45 1kvzA4 TRP 16 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.08 1kvzA4 TRP 16 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 1kvzA4 ASP 17 H 0.04 0.01 -0.24 -0.55 8.40 7.67 1kvzA4 ASP 17 HA -0.32 0.14 0.68 -0.75 4.63 4.38 1kvzA4 ASP 17 HB2 -0.07 -0.07 0.09 -0.04 2.71 2.62 1kvzA4 ASP 17 HB3 -0.10 0.03 0.03 -0.04 2.70 2.62 1kvzA4 VAL 18 H -0.08 0.22 0.04 -0.55 8.24 7.86 1kvzA4 VAL 18 HA -0.05 0.11 0.54 -0.75 4.13 3.98 1kvzA4 VAL 18 HB 0.10 0.01 -0.11 -0.04 2.12 2.08 1kvzA4 VAL 18 HG13 -0.22 -0.01 -0.13 -0.04 0.97 0.57 1kvzA4 VAL 18 HG23 0.08 0.03 -0.17 -0.04 0.95 0.85 1kvzA4 ASP 19 H -0.09 0.20 0.03 -0.55 8.40 7.99 1kvzA4 ASP 19 HA -0.07 0.18 0.80 -0.75 4.63 4.79 1kvzA4 ASP 19 HB2 -0.08 0.04 0.14 -0.04 2.71 2.77 1kvzA4 ASP 19 HB3 -0.08 -0.08 0.03 -0.04 2.70 2.54 1kvzA4 CYS 20 H -0.07 0.32 -0.01 -0.55 8.50 8.19 1kvzA4 CYS 20 HA -0.20 0.08 0.38 -0.75 4.58 4.09 1kvzA4 CYS 20 HB2 -0.04 -0.02 0.03 -0.04 2.97 2.89 1kvzA4 CYS 20 HB3 -0.20 0.09 -0.06 -0.04 2.97 2.77 1kvzA4 ASP 21 H -0.14 0.11 -0.07 -0.55 8.40 7.75 1kvzA4 ASP 21 HA -0.28 0.16 0.35 -0.75 4.63 4.11 1kvzA4 ASP 21 HB2 -0.06 0.08 0.09 -0.04 2.71 2.77 1kvzA4 ASP 21 HB3 -0.05 0.03 0.11 -0.04 2.70 2.75 1kvzA4 ASN 22 H -0.15 0.07 -0.87 -0.55 8.53 7.03 1kvzA4 ASN 22 HA -0.07 0.20 0.77 -0.75 4.76 4.91 1kvzA4 ASN 22 HB2 -0.06 -0.06 -0.06 -0.04 2.88 2.66 1kvzA4 ASN 22 HB3 -0.08 0.04 0.01 -0.04 2.79 2.72 1kvzA4 ASN 22 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.95 1kvzA4 ASN 22 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 1kvzA4 LEU 23 H -0.17 0.29 0.09 -0.55 8.37 8.03 1kvzA4 LEU 23 HA -0.03 0.11 0.82 -0.75 4.35 4.50 1kvzA4 LEU 23 HB2 -0.13 -0.04 0.04 -0.04 1.64 1.47 1kvzA4 LEU 23 HB3 -0.21 0.04 0.15 -0.04 1.64 1.58 1kvzA4 LEU 23 HG -0.44 0.02 -0.35 -0.04 1.64 0.82 1kvzA4 LEU 23 HD13 0.19 -0.02 0.03 -0.04 0.93 1.09 1kvzA4 LEU 23 HD23 -0.33 0.02 -0.02 -0.04 0.89 0.52 1kvzA4 MET 24 H -0.34 0.34 0.25 -0.55 8.47 8.18 1kvzA4 MET 24 HA -0.29 0.03 0.41 -0.75 4.52 3.92 1kvzA4 MET 24 HB2 -0.97 0.21 0.12 -0.04 2.15 1.47 1kvzA4 MET 24 HB3 -0.33 0.01 -0.10 -0.04 2.03 1.56 1kvzA4 MET 24 HG2 -0.46 -0.05 0.02 -0.04 2.63 2.10 1kvzA4 MET 24 HG3 -0.12 -0.02 -0.05 -0.04 2.56 2.33 1kvzA4 MET 24 HE3 -0.02 0.04 -0.16 -0.04 2.10 1.91 1kvzA4 PRO 25 HA 0.04 0.09 0.35 -0.51 4.44 4.41 1kvzA4 PRO 25 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1kvzA4 PRO 25 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1kvzA4 PRO 25 HG2 -0.10 0.18 -0.21 -0.04 2.03 1.87 1kvzA4 PRO 25 HG3 -0.16 -0.02 0.06 -0.04 2.03 1.87 1kvzA4 PRO 25 HD2 -0.23 -0.07 -0.39 -0.04 3.68 2.95 1kvzA4 PRO 25 HD3 -0.59 0.13 0.08 -0.04 3.65 3.23 1kvzA4 THR 26 H 0.02 0.15 -0.99 -0.55 8.28 6.91 1kvzA4 THR 26 HA 0.02 0.12 0.35 -0.75 4.39 4.13 1kvzA4 THR 26 HB 0.09 -0.24 0.11 -0.04 4.32 4.24 1kvzA4 THR 26 HG23 0.02 0.03 0.14 -0.04 1.22 1.38 1kvzA4 SER 27 H 0.04 0.13 0.17 -0.55 8.46 8.25 1kvzA4 SER 27 HA 0.04 0.20 0.54 -0.75 4.49 4.52 1kvzA4 SER 27 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1kvzA4 SER 27 HB3 0.02 0.05 0.07 -0.04 3.93 4.03 1kvzA4 LEU 28 H 0.06 -0.01 -0.09 -0.55 8.37 7.79 1kvzA4 LEU 28 HA -0.02 0.11 0.45 -0.75 4.35 4.13 1kvzA4 LEU 28 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 1kvzA4 LEU 28 HB3 0.11 0.02 0.07 -0.04 1.64 1.80 1kvzA4 LEU 28 HG -0.21 0.08 -0.06 -0.04 1.64 1.41 1kvzA4 LEU 28 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1kvzA4 LEU 28 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.72 1kvzA4 PHE 29 H 0.21 -0.01 -0.24 -0.55 8.34 7.74 1kvzA4 PHE 29 HA 0.06 0.15 0.69 -0.75 4.62 4.77 1kvzA4 PHE 29 HB2 0.02 0.20 0.26 -0.04 3.15 3.58 1kvzA4 PHE 29 HB3 0.06 -0.12 0.15 -0.04 3.06 3.10 1kvzA4 PHE 29 HD2 0.05 -0.03 -0.07 -0.04 7.28 7.19 1kvzA4 PHE 29 HE2 0.06 -0.00 -0.08 -0.04 7.38 7.31 1kvzA4 PHE 29 HZ 0.24 0.20 -0.06 -0.04 7.32 7.66 1kvzA4 ASP 30 H 0.13 0.12 -0.31 -0.55 8.40 7.80 1kvzA4 ASP 30 HA 0.08 0.12 0.26 -0.75 4.63 4.33 1kvzA4 ASP 30 HB2 0.05 0.03 -0.33 -0.04 2.71 2.42 1kvzA4 ASP 30 HB3 0.07 0.08 -0.02 -0.04 2.70 2.79 1kvzA4 CYS 31 H 0.16 0.65 -0.18 -0.55 8.50 8.58 1kvzA4 CYS 31 HA 0.24 -0.15 -0.07 -0.75 4.58 3.85 1kvzA4 CYS 31 HB2 0.10 -0.03 -0.42 -0.04 2.97 2.59 1kvzA4 CYS 31 HB3 0.13 0.01 0.26 -0.04 2.97 3.33 1kvzA4 LYS 32 H 0.28 -0.02 -0.14 -0.55 8.42 7.99 1kvzA4 LYS 32 HA 0.13 0.15 0.44 -0.75 4.32 4.28 1kvzA4 LYS 32 HB2 0.40 -0.04 0.03 -0.04 1.87 2.23 1kvzA4 LYS 32 HB3 0.19 -0.18 0.08 -0.04 1.79 1.85 1kvzA4 LYS 32 HG2 0.15 0.26 -0.02 -0.04 1.46 1.81 1kvzA4 LYS 32 HG3 0.20 -0.01 0.05 -0.04 1.46 1.66 1kvzA4 LYS 32 HD2 0.10 -0.20 0.13 -0.04 1.69 1.68 1kvzA4 LYS 32 HD3 0.08 0.04 0.03 -0.04 1.68 1.79 1kvzA4 LYS 32 HE2 0.08 0.04 0.03 -0.04 2.99 3.10 1kvzA4 LYS 32 HE3 0.14 0.01 0.05 -0.04 2.99 3.15 1kvzA4 ASP 33 H 0.08 0.09 0.13 -0.55 8.40 8.16 1kvzA4 ASP 33 HA -0.03 0.13 0.54 -0.75 4.63 4.52 1kvzA4 ASP 33 HB2 0.02 0.01 0.17 -0.04 2.71 2.86 1kvzA4 ASP 33 HB3 0.02 -0.06 0.22 -0.04 2.70 2.83 1kvzA4 LYS 34 H 0.03 0.17 0.16 -0.55 8.42 8.22 1kvzA4 LYS 34 HA -0.03 0.36 0.67 -0.75 4.32 4.57 1kvzA4 LYS 34 HB2 -0.09 -0.02 0.00 -0.04 1.87 1.72 1kvzA4 LYS 34 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.64 1kvzA4 LYS 34 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 1kvzA4 LYS 34 HG3 -0.05 -0.00 -0.17 -0.04 1.46 1.19 1kvzA4 LYS 34 HD2 -0.05 0.05 -0.14 -0.04 1.69 1.51 1kvzA4 LYS 34 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1kvzA4 LYS 34 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 1kvzA4 LYS 34 HE3 -0.05 -0.01 -0.09 -0.04 2.99 2.81 1kvzA4 ASN 35 H -0.19 0.36 0.24 -0.55 8.53 8.39 1kvzA4 ASN 35 HA -0.23 0.14 0.79 -0.75 4.76 4.70 1kvzA4 ASN 35 HB2 0.05 0.02 -0.12 -0.04 2.88 2.79 1kvzA4 ASN 35 HB3 -0.48 -0.08 0.03 -0.04 2.79 2.22 1kvzA4 ASN 35 HD21 0.31 -0.10 0.04 -0.04 7.03 7.24 1kvzA4 ASN 35 HD22 -0.01 0.14 0.18 -0.04 7.74 8.01 1kvzA4 THR 36 H -0.47 0.23 0.11 -0.55 8.28 7.61 1kvzA4 THR 36 HA -0.38 0.02 0.82 -0.75 4.39 4.09 1kvzA4 THR 36 HB -0.10 0.03 0.06 -0.04 4.32 4.26 1kvzA4 THR 36 HG23 -0.02 0.02 -0.18 -0.04 1.22 1.00 1kvzA4 PHE 37 H -0.33 0.44 -0.01 -0.55 8.34 7.89 1kvzA4 PHE 37 HA -0.06 0.17 0.53 -0.75 4.62 4.51 1kvzA4 PHE 37 HB2 0.05 0.00 0.02 -0.04 3.15 3.18 1kvzA4 PHE 37 HB3 0.03 -0.07 -0.28 -0.04 3.06 2.70 1kvzA4 PHE 37 HD2 -0.07 0.06 -0.29 -0.04 7.28 6.94 1kvzA4 PHE 37 HE2 -0.06 0.00 -0.07 -0.04 7.38 7.21 1kvzA4 PHE 37 HZ -0.47 -0.09 -0.08 -0.04 7.32 6.64 1kvzA4 ILE 38 H 0.25 0.24 -0.26 -0.55 8.25 7.92 1kvzA4 ILE 38 HA 0.29 0.24 0.95 -0.75 4.18 4.90 1kvzA4 ILE 38 HB 0.17 0.10 0.22 -0.04 1.89 2.34 1kvzA4 ILE 38 HG12 0.26 0.08 -0.13 -0.04 1.49 1.66 1kvzA4 ILE 38 HG13 0.25 -0.10 -0.04 -0.04 1.21 1.28 1kvzA4 ILE 38 HG23 0.29 -0.03 -0.13 -0.04 0.93 1.02 1kvzA4 ILE 38 HD13 0.26 0.03 -0.21 -0.04 0.88 0.92 1kvzA4 TYR 39 H 0.39 0.59 0.19 -0.55 8.29 8.91 1kvzA4 TYR 39 HA 0.11 0.20 0.75 -0.75 4.56 4.87 1kvzA4 TYR 39 HB2 0.27 0.00 -0.06 -0.04 3.06 3.23 1kvzA4 TYR 39 HB3 0.20 -0.12 0.28 -0.04 2.98 3.30 1kvzA4 TYR 39 HD2 0.03 0.00 -0.14 -0.04 7.15 7.00 1kvzA4 TYR 39 HE2 -0.03 0.01 -0.19 -0.04 6.85 6.60 1kvzA4 SER 40 H -0.13 0.45 0.16 -0.55 8.46 8.39 1kvzA4 SER 40 HA -0.37 0.08 0.66 -0.75 4.49 4.11 1kvzA4 SER 40 HB2 -0.47 0.00 -0.30 -0.04 3.95 3.14 1kvzA4 SER 40 HB3 -0.19 0.05 -0.11 -0.04 3.93 3.63 1kvzA4 LEU 41 H -0.20 0.09 0.17 -0.55 8.37 7.88 1kvzA4 LEU 41 HA -0.12 0.26 0.75 -0.75 4.35 4.48 1kvzA4 LEU 41 HB2 -0.09 -0.03 0.17 -0.04 1.64 1.64 1kvzA4 LEU 41 HB3 -0.08 -0.07 0.14 -0.04 1.64 1.59 1kvzA4 LEU 41 HG -0.19 -0.03 -0.06 -0.04 1.64 1.33 1kvzA4 LEU 41 HD13 -0.08 0.01 0.03 -0.04 0.93 0.85 1kvzA4 LEU 41 HD23 -0.10 0.03 0.03 -0.04 0.89 0.81 1kvzA4 PRO 42 HA 0.06 0.12 0.43 -0.51 4.44 4.53 1kvzA4 PRO 42 HB2 -0.29 0.05 0.03 -0.04 2.28 2.03 1kvzA4 PRO 42 HB3 -0.34 0.08 0.08 -0.04 2.02 1.80 1kvzA4 PRO 42 HG2 -0.14 0.04 0.05 -0.04 2.03 1.94 1kvzA4 PRO 42 HG3 -0.16 0.09 0.07 -0.04 2.03 1.99 1kvzA4 PRO 42 HD2 -0.09 0.06 0.24 -0.04 3.68 3.85 1kvzA4 PRO 42 HD3 -0.09 0.26 0.25 -0.04 3.65 4.03 1kvzA4 GLY 43 H -0.05 0.08 -0.26 -0.55 8.43 7.65 1kvzA4 GLY 43 HA2 -0.02 0.14 0.49 -0.51 4.01 4.11 1kvzA4 GLY 43 HA3 -0.03 0.06 0.29 -0.51 4.01 3.82 1kvzA4 PRO 44 HA 0.02 0.14 0.43 -0.51 4.44 4.52 1kvzA4 PRO 44 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 1kvzA4 PRO 44 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1kvzA4 PRO 44 HG2 -0.08 0.06 0.10 -0.04 2.03 2.07 1kvzA4 PRO 44 HG3 -0.05 0.06 0.08 -0.04 2.03 2.08 1kvzA4 PRO 44 HD2 -0.04 -0.03 -0.24 -0.04 3.68 3.33 1kvzA4 PRO 44 HD3 -0.03 0.14 0.12 -0.04 3.65 3.84 1kvzA4 VAL 45 H 0.04 0.25 -0.36 -0.55 8.24 7.62 1kvzA4 VAL 45 HA 0.09 0.09 0.49 -0.75 4.13 4.05 1kvzA4 VAL 45 HB 0.26 -0.03 0.10 -0.04 2.12 2.41 1kvzA4 VAL 45 HG13 0.33 0.01 -0.16 -0.04 0.97 1.11 1kvzA4 VAL 45 HG23 -0.01 -0.04 -0.09 -0.04 0.95 0.77 1kvzA4 LYS 46 H 0.19 0.31 -0.23 -0.55 8.42 8.13 1kvzA4 LYS 46 HA 0.36 0.03 0.38 -0.75 4.32 4.33 1kvzA4 LYS 46 HB2 0.22 -0.00 0.20 -0.04 1.87 2.24 1kvzA4 LYS 46 HB3 0.09 0.11 0.16 -0.04 1.79 2.12 1kvzA4 LYS 46 HG2 0.13 -0.03 -0.08 -0.04 1.46 1.43 1kvzA4 LYS 46 HG3 0.35 0.03 0.12 -0.04 1.46 1.92 1kvzA4 LYS 46 HD2 -0.09 -0.03 0.05 -0.04 1.69 1.59 1kvzA4 LYS 46 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 1kvzA4 LYS 46 HE2 0.29 0.25 0.13 -0.04 2.99 3.62 1kvzA4 LYS 46 HE3 0.01 -0.09 0.06 -0.04 2.99 2.92 1kvzA4 ALA 47 H 0.09 0.17 -0.67 -0.55 8.40 7.44 1kvzA4 ALA 47 HA 0.05 0.02 0.36 -0.75 4.34 4.01 1kvzA4 ALA 47 HB3 0.04 0.05 0.08 -0.04 1.41 1.54 1kvzA4 LEU 48 H 0.08 0.34 -0.54 -0.55 8.37 7.71 1kvzA4 LEU 48 HA 0.04 0.04 0.37 -0.75 4.35 4.05 1kvzA4 LEU 48 HB2 0.06 0.19 0.06 -0.04 1.64 1.91 1kvzA4 LEU 48 HB3 0.04 -0.07 -0.05 -0.04 1.64 1.51 1kvzA4 LEU 48 HG 0.07 0.05 0.06 -0.04 1.64 1.79 1kvzA4 LEU 48 HD13 0.12 -0.02 0.03 -0.04 0.93 1.01 1kvzA4 LEU 48 HD23 0.07 -0.03 0.01 -0.04 0.89 0.90 1kvzA4 CYS 49 H 0.07 0.29 -0.38 -0.55 8.50 7.93 1kvzA4 CYS 49 HA 0.00 0.01 0.38 -0.75 4.58 4.22 1kvzA4 CYS 49 HB2 0.11 0.21 -0.02 -0.04 2.97 3.23 1kvzA4 CYS 49 HB3 0.05 -0.19 -0.31 -0.04 2.97 2.48 1kvzA4 ARG 50 H 0.05 0.30 -0.47 -0.55 8.46 7.79 1kvzA4 ARG 50 HA 0.03 -0.04 0.39 -0.75 4.34 3.97 1kvzA4 ARG 50 HB2 0.04 0.24 0.24 -0.04 1.90 2.37 1kvzA4 ARG 50 HB3 0.02 -0.05 0.13 -0.04 1.80 1.87 1kvzA4 ARG 50 HG2 0.02 -0.04 0.02 -0.04 1.67 1.64 1kvzA4 ARG 50 HG3 0.04 0.02 0.01 -0.04 1.67 1.70 1kvzA4 ARG 50 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1kvzA4 ARG 50 HD3 0.02 -0.04 0.00 -0.04 3.22 3.15 1kvzA4 GLY 51 H 0.01 0.20 0.30 -0.55 8.43 8.39 1kvzA4 GLY 51 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 1kvzA4 GLY 51 HA3 0.00 0.19 0.74 -0.51 4.01 4.44 1kvzA4 VAL 52 H -0.00 0.68 0.02 -0.55 8.24 8.38 1kvzA4 VAL 52 HA -0.02 0.02 0.52 -0.75 4.13 3.90 1kvzA4 VAL 52 HB -0.03 -0.11 0.04 -0.04 2.12 1.99 1kvzA4 VAL 52 HG13 -0.03 -0.08 -0.22 -0.04 0.97 0.59 1kvzA4 VAL 52 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 1kvzA4 ILE 53 H -0.06 0.09 0.26 -0.55 8.25 7.99 1kvzA4 ILE 53 HA -0.25 0.14 0.92 -0.75 4.18 4.24 1kvzA4 ILE 53 HB -0.26 -0.02 0.13 -0.04 1.89 1.69 1kvzA4 ILE 53 HG12 -0.07 0.17 -0.08 -0.04 1.49 1.47 1kvzA4 ILE 53 HG13 -0.10 -0.01 -0.01 -0.04 1.21 1.06 1kvzA4 ILE 53 HG23 -0.53 -0.00 0.03 -0.04 0.93 0.39 1kvzA4 ILE 53 HD13 -0.09 0.00 -0.21 -0.04 0.88 0.55 1kvzA4 PHE 54 H -0.02 0.01 0.21 -0.55 8.34 7.99 1kvzA4 PHE 54 HA -0.14 0.19 0.88 -0.75 4.62 4.79 1kvzA4 PHE 54 HB2 -0.06 -0.00 0.08 -0.04 3.15 3.13 1kvzA4 PHE 54 HB3 -0.06 0.03 0.14 -0.04 3.06 3.13 1kvzA4 PHE 54 HD2 -0.07 -0.01 0.06 -0.04 7.28 7.22 1kvzA4 PHE 54 HE2 -0.04 0.01 0.00 -0.04 7.38 7.31 1kvzA4 PHE 54 HZ -0.03 0.01 -0.00 -0.04 7.32 7.25 1kvzA4 SER 55 H 0.19 0.09 0.14 -0.55 8.46 8.33 1kvzA4 SER 55 HA 0.00 0.19 0.34 -0.75 4.49 4.27 1kvzA4 SER 55 HB2 0.00 0.02 -0.06 -0.04 3.95 3.87 1kvzA4 SER 55 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96 1kvzA4 ALA 56 H -0.02 0.57 0.46 -0.55 8.40 8.86 1kvzA4 ALA 56 HA -0.01 0.13 0.80 -0.75 4.34 4.51 1kvzA4 ALA 56 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.34 1kvzA4 ASP 57 H -0.01 0.16 0.15 -0.55 8.40 8.14 1kvzA4 ASP 57 HA -0.04 0.26 0.93 -0.75 4.63 5.03 1kvzA4 ASP 57 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.77 1kvzA4 ASP 57 HB3 -0.01 0.03 -0.06 -0.04 2.70 2.62 1kvzA4 VAL 58 H -0.04 0.79 0.42 -0.55 8.24 8.86 1kvzA4 VAL 58 HA -0.00 0.18 0.88 -0.75 4.13 4.43 1kvzA4 VAL 58 HB -0.03 -0.04 -0.01 -0.04 2.12 1.99 1kvzA4 VAL 58 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1kvzA4 VAL 58 HG23 -0.02 0.01 -0.30 -0.04 0.95 0.59 1kvzA4 LEU 59 H 0.02 0.23 0.16 -0.55 8.37 8.24 1kvzA4 LEU 59 HA 0.04 0.35 0.99 -0.75 4.35 4.98 1kvzA4 LEU 59 HB2 0.01 -0.04 -0.15 -0.04 1.64 1.42 1kvzA4 LEU 59 HB3 0.01 0.06 -0.03 -0.04 1.64 1.65 1kvzA4 LEU 59 HG 0.02 0.01 -0.18 -0.04 1.64 1.45 1kvzA4 LEU 59 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 1kvzA4 LEU 59 HD23 0.00 0.05 -0.04 -0.04 0.89 0.86 1kvzA4 SER 60 H 0.07 0.32 0.28 -0.55 8.46 8.58 1kvzA4 SER 60 HA 0.16 0.03 0.48 -0.75 4.49 4.40 1kvzA4 SER 60 HB2 0.07 0.07 0.16 -0.04 3.95 4.20 1kvzA4 SER 60 HB3 0.36 0.04 0.20 -0.04 3.93 4.50 1kvzA4 ASN 61 H 0.12 0.08 0.23 -0.55 8.53 8.41 1kvzA4 ASN 61 HA 0.01 0.16 0.62 -0.75 4.76 4.79 1kvzA4 ASN 61 HB2 0.05 0.04 0.13 -0.04 2.88 3.06 1kvzA4 ASN 61 HB3 0.07 -0.04 0.10 -0.04 2.79 2.87 1kvzA4 ASN 61 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 1kvzA4 ASN 61 HD22 0.02 -0.02 0.02 -0.04 7.74 7.73 1kvzA4 SER 62 H -0.01 0.01 0.05 -0.55 8.46 7.96 1kvzA4 SER 62 HA -0.09 0.19 0.84 -0.75 4.49 4.68 1kvzA4 SER 62 HB2 0.01 0.08 0.02 -0.04 3.95 4.01 1kvzA4 SER 62 HB3 0.04 0.01 -0.04 -0.04 3.93 3.90 1kvzA4 GLU 63 H -0.16 0.12 0.07 -0.55 8.60 8.08 1kvzA4 GLU 63 HA -0.44 0.11 0.22 -0.75 4.29 3.42 1kvzA4 GLU 63 HB2 -0.08 -0.01 0.01 -0.04 2.09 1.97 1kvzA4 GLU 63 HB3 -0.11 0.01 -0.19 -0.04 1.99 1.67 1kvzA4 GLU 63 HG2 -0.11 -0.09 -0.14 -0.04 2.34 1.96 1kvzA4 GLU 63 HG3 -0.12 -0.02 -0.05 -0.04 2.34 2.10 1kvzA4 PHE 64 H -0.29 0.43 0.22 -0.55 8.34 8.15 1kvzA4 PHE 64 HA 0.19 0.16 0.86 -0.75 4.62 5.07 1kvzA4 PHE 64 HB2 0.16 0.05 0.01 -0.04 3.15 3.33 1kvzA4 PHE 64 HB3 0.19 0.08 0.15 -0.04 3.06 3.44 1kvzA4 PHE 64 HD2 0.11 0.04 -0.11 -0.04 7.28 7.28 1kvzA4 PHE 64 HE2 0.07 -0.07 -0.03 -0.04 7.38 7.32 1kvzA4 PHE 64 HZ 0.06 -0.15 0.05 -0.04 7.32 7.24 1kvzA4 TYR 65 H 0.59 0.15 0.25 -0.55 8.29 8.72 1kvzA4 TYR 65 HA 0.11 0.28 0.76 -0.75 4.56 4.95 1kvzA4 TYR 65 HB2 0.13 -0.03 0.22 -0.04 3.06 3.35 1kvzA4 TYR 65 HB3 0.08 0.01 0.03 -0.04 2.98 3.06 1kvzA4 TYR 65 HD2 -0.63 -0.05 -0.01 -0.04 7.15 6.42 1kvzA4 TYR 65 HE2 -0.55 -0.00 -0.02 -0.04 6.85 6.23 1kvzA4 LEU 66 H 0.17 0.49 0.36 -0.55 8.37 8.84 1kvzA4 LEU 66 HA 0.26 0.38 1.02 -0.75 4.35 5.25 1kvzA4 LEU 66 HB2 0.09 -0.15 0.05 -0.04 1.64 1.59 1kvzA4 LEU 66 HB3 0.11 0.10 -0.08 -0.04 1.64 1.73 1kvzA4 LEU 66 HG 0.08 0.06 -0.44 -0.04 1.64 1.30 1kvzA4 LEU 66 HD13 0.05 -0.02 -0.23 -0.04 0.93 0.68 1kvzA4 LEU 66 HD23 0.20 0.08 -0.25 -0.04 0.89 0.88 1kvzA4 ALA 67 H 0.30 0.30 -0.08 -0.55 8.40 8.37 1kvzA4 ALA 67 HA 0.11 0.26 0.98 -0.75 4.34 4.94 1kvzA4 ALA 67 HB3 0.22 0.02 0.08 -0.04 1.41 1.69 1kvzA4 GLU 68 H -0.02 0.66 0.38 -0.55 8.60 9.08 1kvzA4 GLU 68 HA -0.44 0.22 1.09 -0.75 4.29 4.41 1kvzA4 GLU 68 HB2 -0.17 -0.00 -0.04 -0.04 2.09 1.84 1kvzA4 GLU 68 HB3 -0.15 -0.06 -0.01 -0.04 1.99 1.73 1kvzA4 GLU 68 HG2 -0.03 0.10 -0.07 -0.04 2.34 2.30 1kvzA4 GLU 68 HG3 -0.06 -0.14 0.16 -0.04 2.34 2.26 1kvzA4 CYS 69 H -0.33 0.71 0.30 -0.55 8.50 8.63 1kvzA4 CYS 69 HA 0.00 0.18 0.90 -0.75 4.58 4.91 1kvzA4 CYS 69 HB2 -0.13 0.05 0.17 -0.04 2.97 3.02 1kvzA4 CYS 69 HB3 0.18 0.00 0.03 -0.04 2.97 3.14 1kvzA4 ASN 70 H -0.03 0.47 0.19 -0.55 8.53 8.61 1kvzA4 ASN 70 HA -0.09 0.12 0.86 -0.75 4.76 4.90 1kvzA4 ASN 70 HB2 -0.06 0.03 0.11 -0.04 2.88 2.92 1kvzA4 ASN 70 HB3 -0.07 0.05 -0.13 -0.04 2.79 2.60 1kvzA4 ASN 70 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.85 1kvzA4 ASN 70 HD22 -0.05 0.02 -0.08 -0.04 7.74 7.59 1kvzA4 VAL 71 H -0.18 0.35 0.23 -0.55 8.24 8.09 1kvzA4 VAL 71 HA -0.51 0.22 0.74 -0.75 4.13 3.82 1kvzA4 VAL 71 HB -0.24 -0.01 0.31 -0.04 2.12 2.13 1kvzA4 VAL 71 HG13 -0.28 -0.01 -0.02 -0.04 0.97 0.62 1kvzA4 VAL 71 HG23 -1.01 0.02 -0.07 -0.04 0.95 -0.15 1kvzA4 LYS 72 H -0.16 0.34 0.21 -0.55 8.42 8.26 1kvzA4 LYS 72 HA -0.07 -0.02 0.30 -0.75 4.32 3.78 1kvzA4 LYS 72 HB2 -0.07 -0.03 0.03 -0.04 1.87 1.75 1kvzA4 LYS 72 HB3 -0.05 0.07 -0.01 -0.04 1.79 1.76 1kvzA4 LYS 72 HG2 -0.07 0.03 -0.02 -0.04 1.46 1.36 1kvzA4 LYS 72 HG3 -0.04 -0.04 -0.05 -0.04 1.46 1.29 1kvzA4 LYS 72 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1kvzA4 LYS 72 HD3 -0.04 0.05 0.02 -0.04 1.68 1.67 1kvzA4 LYS 72 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1kvzA4 LYS 72 HE3 -0.06 0.01 -0.18 -0.04 2.99 2.71 1kvzA4 PRO 73 HA -0.05 0.10 0.54 -0.51 4.44 4.53 1kvzA4 PRO 73 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.22 1kvzA4 PRO 73 HB3 -0.03 0.04 0.12 -0.04 2.02 2.10 1kvzA4 PRO 73 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 1kvzA4 PRO 73 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1kvzA4 PRO 73 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 1kvzA4 PRO 73 HD3 -0.05 0.13 0.18 -0.04 3.65 3.88 1kvzA4 ARG 74 H -0.03 0.14 0.17 -0.55 8.46 8.19 1kvzA4 ARG 74 HA -0.02 -0.01 0.30 -0.75 4.34 3.86 1kvzA4 ARG 74 HB2 -0.02 0.26 -0.03 -0.04 1.90 2.07 1kvzA4 ARG 74 HB3 -0.01 -0.03 0.20 -0.04 1.80 1.92 1kvzA4 ARG 74 HG2 -0.02 -0.08 -0.09 -0.04 1.67 1.45 1kvzA4 ARG 74 HG3 -0.01 0.01 -0.09 -0.04 1.67 1.53 1kvzA4 ARG 74 HD2 -0.01 0.01 0.05 -0.04 3.22 3.22 1kvzA4 ARG 74 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1kvzA4 LYS 75 H -0.04 0.17 -0.25 -0.55 8.42 7.75 1kvzA4 LYS 75 HA -0.02 0.18 0.77 -0.75 4.32 4.49 1kvzA4 LYS 75 HB2 -0.06 0.11 -0.12 -0.04 1.87 1.76 1kvzA4 LYS 75 HB3 -0.03 -0.03 -0.07 -0.04 1.79 1.62 1kvzA4 LYS 75 HG2 -0.02 0.17 -0.52 -0.04 1.46 1.04 1kvzA4 LYS 75 HG3 -0.04 0.17 -0.65 -0.04 1.46 0.90 1kvzA4 LYS 75 HD2 -0.03 -0.03 -0.11 -0.04 1.69 1.48 1kvzA4 LYS 75 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.46 1kvzA4 LYS 75 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.84 1kvzA4 LYS 75 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.93 1kvzA4 PRO 76 HA -0.00 0.07 0.48 -0.51 4.44 4.48 1kvzA4 PRO 76 HB2 0.02 0.05 0.07 -0.04 2.28 2.37 1kvzA4 PRO 76 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1kvzA4 PRO 76 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1kvzA4 PRO 76 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1kvzA4 PRO 76 HD2 -0.01 0.10 0.13 -0.04 3.68 3.87 1kvzA4 PRO 76 HD3 -0.01 0.17 0.12 -0.04 3.65 3.90 1kvzA4 CYS 77 H -0.01 0.25 0.21 -0.55 8.50 8.40 1kvzA4 CYS 77 HA 0.02 0.10 0.23 -0.75 4.58 4.17 1kvzA4 CYS 77 HB2 0.09 0.04 -0.34 -0.04 2.97 2.71 1kvzA4 CYS 77 HB3 0.24 -0.06 0.18 -0.04 2.97 3.29 1kvzA4 LYS 78 H -0.09 0.18 -0.48 -0.55 8.42 7.47 1kvzA4 LYS 78 HA 0.11 0.10 0.75 -0.75 4.32 4.52 1kvzA4 LYS 78 HB2 -0.04 -0.04 -0.11 -0.04 1.87 1.64 1kvzA4 LYS 78 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.66 1kvzA4 LYS 78 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 1kvzA4 LYS 78 HG3 0.03 0.09 -0.08 -0.04 1.46 1.45 1kvzA4 LYS 78 HD2 -0.01 -0.04 -0.10 -0.04 1.69 1.50 1kvzA4 LYS 78 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1kvzA4 LYS 78 HE2 0.02 0.04 -0.03 -0.04 2.99 2.97 1kvzA4 LYS 78 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1kvzA4 TYR 79 H 0.30 0.13 0.13 -0.55 8.29 8.29 1kvzA4 TYR 79 HA -0.04 0.36 0.76 -0.75 4.56 4.89 1kvzA4 TYR 79 HB2 -0.04 -0.12 -0.03 -0.04 3.06 2.82 1kvzA4 TYR 79 HB3 -0.05 -0.07 -0.08 -0.04 2.98 2.73 1kvzA4 TYR 79 HD2 -0.05 0.01 -0.29 -0.04 7.15 6.78 1kvzA4 TYR 79 HE2 -0.04 0.05 -0.20 -0.04 6.85 6.62 1kvzA4 LYS 80 H 0.04 0.34 0.22 -0.55 8.42 8.47 1kvzA4 LYS 80 HA 0.00 0.07 0.80 -0.75 4.32 4.44 1kvzA4 LYS 80 HB2 -0.03 0.04 -0.16 -0.04 1.87 1.68 1kvzA4 LYS 80 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.75 1kvzA4 LYS 80 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1kvzA4 LYS 80 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1kvzA4 LYS 80 HD2 -0.01 0.08 0.13 -0.04 1.69 1.84 1kvzA4 LYS 80 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 1kvzA4 LYS 80 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1kvzA4 LYS 80 HE3 -0.03 -0.03 0.07 -0.04 2.99 2.97 1kvzA4 LEU 81 H -0.04 0.12 0.17 -0.55 8.37 8.07 1kvzA4 LEU 81 HA -0.05 0.26 0.76 -0.75 4.35 4.57 1kvzA4 LEU 81 HB2 -0.09 -0.06 0.19 -0.04 1.64 1.64 1kvzA4 LEU 81 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.52 1kvzA4 LEU 81 HG -0.17 -0.05 0.10 -0.04 1.64 1.48 1kvzA4 LEU 81 HD13 -0.17 0.01 0.07 -0.04 0.93 0.80 1kvzA4 LEU 81 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1kvzA4 LYS 82 H -0.06 0.49 0.41 -0.55 8.42 8.70 1kvzA4 LYS 82 HA -0.05 0.13 0.93 -0.75 4.32 4.58 1kvzA4 LYS 82 HB2 -0.04 -0.01 0.05 -0.04 1.87 1.82 1kvzA4 LYS 82 HB3 -0.02 0.05 -0.03 -0.04 1.79 1.75 1kvzA4 LYS 82 HG2 -0.02 0.03 0.07 -0.04 1.46 1.50 1kvzA4 LYS 82 HG3 -0.03 -0.00 -0.17 -0.04 1.46 1.22 1kvzA4 LYS 82 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1kvzA4 LYS 82 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1kvzA4 LYS 82 HE2 0.00 0.06 0.02 -0.04 2.99 3.03 1kvzA4 LYS 82 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.02 1kvzA4 LYS 83 H 0.04 0.14 0.23 -0.55 8.42 8.27 1kvzA4 LYS 83 HA 0.22 0.45 1.11 -0.75 4.32 5.34 1kvzA4 LYS 83 HB2 0.73 -0.01 0.08 -0.04 1.87 2.63 1kvzA4 LYS 83 HB3 0.34 0.00 0.01 -0.04 1.79 2.10 1kvzA4 LYS 83 HG2 0.17 -0.01 0.15 -0.04 1.46 1.73 1kvzA4 LYS 83 HG3 0.49 -0.01 -0.02 -0.04 1.46 1.88 1kvzA4 LYS 83 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.58 1kvzA4 LYS 83 HD3 0.00 -0.04 0.09 -0.04 1.68 1.69 1kvzA4 LYS 83 HE2 0.27 -0.01 0.01 -0.04 2.99 3.22 1kvzA4 LYS 83 HE3 0.09 0.00 0.01 -0.04 2.99 3.05 1kvzA4 SER 84 H 0.16 0.21 0.40 -0.55 8.46 8.68 1kvzA4 SER 84 HA -0.02 0.11 0.59 -0.75 4.49 4.42 1kvzA4 SER 84 HB2 0.04 0.04 -0.14 -0.04 3.95 3.85 1kvzA4 SER 84 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 1kvzA4 SER 85 H -0.06 0.22 0.13 -0.55 8.46 8.20 1kvzA4 SER 85 HA -0.08 0.42 0.86 -0.75 4.49 4.93 1kvzA4 SER 85 HB2 -0.12 0.01 -0.07 -0.04 3.95 3.74 1kvzA4 SER 85 HB3 -0.33 0.00 -0.15 -0.04 3.93 3.41 1kvzA4 ASN 86 H -0.01 0.54 0.24 -0.55 8.53 8.75 1kvzA4 ASN 86 HA -0.06 0.04 0.47 -0.75 4.76 4.46 1kvzA4 ASN 86 HB2 -0.01 0.00 -0.44 -0.04 2.88 2.39 1kvzA4 ASN 86 HB3 0.01 0.12 -0.09 -0.04 2.79 2.78 1kvzA4 ASN 86 HD21 -0.02 -0.03 0.08 -0.04 7.03 7.02 1kvzA4 ASN 86 HD22 -0.03 0.14 0.26 -0.04 7.74 8.06 1kvzA4 ARG 87 H -0.06 0.09 0.16 -0.55 8.46 8.10 1kvzA4 ARG 87 HA -0.24 0.14 0.55 -0.75 4.34 4.04 1kvzA4 ARG 87 HB2 -0.04 0.20 0.16 -0.04 1.90 2.18 1kvzA4 ARG 87 HB3 -0.05 -0.03 0.14 -0.04 1.80 1.82 1kvzA4 ARG 87 HG2 -0.16 0.09 -0.42 -0.04 1.67 1.14 1kvzA4 ARG 87 HG3 -0.14 -0.19 -0.20 -0.04 1.67 1.10 1kvzA4 ARG 87 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.12 1kvzA4 ARG 87 HD3 -0.04 0.13 -0.06 -0.04 3.22 3.21 1kvzA4 ILE 88 H 0.03 0.11 0.23 -0.55 8.25 8.08 1kvzA4 ILE 88 HA 0.07 0.13 0.90 -0.75 4.18 4.52 1kvzA4 ILE 88 HB 0.14 0.07 -0.08 -0.04 1.89 1.98 1kvzA4 ILE 88 HG12 0.42 0.03 -0.00 -0.04 1.49 1.90 1kvzA4 ILE 88 HG13 0.21 -0.19 0.24 -0.04 1.21 1.43 1kvzA4 ILE 88 HG23 0.20 0.06 -0.17 -0.04 0.93 0.98 1kvzA4 ILE 88 HD13 0.27 0.02 -0.10 -0.04 0.88 1.03 1kvzA4 CYS 89 H 0.06 0.58 0.19 -0.55 8.50 8.78 1kvzA4 CYS 89 HA 0.03 0.39 1.01 -0.75 4.58 5.26 1kvzA4 CYS 89 HB2 0.03 -0.03 -0.34 -0.04 2.97 2.59 1kvzA4 CYS 89 HB3 0.04 -0.24 0.03 -0.04 2.97 2.76 1kvzA4 ILE 90 H -0.01 0.65 0.32 -0.55 8.25 8.65 1kvzA4 ILE 90 HA -0.04 0.01 1.09 -0.75 4.18 4.49 1kvzA4 ILE 90 HB -0.46 0.10 0.04 -0.04 1.89 1.53 1kvzA4 ILE 90 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 1kvzA4 ILE 90 HG13 -0.13 -0.09 -0.13 -0.04 1.21 0.82 1kvzA4 ILE 90 HG23 0.11 -0.01 -0.29 -0.04 0.93 0.70 1kvzA4 ILE 90 HD13 -0.22 0.00 -0.16 -0.04 0.88 0.46 1kvzA4 ARG 91 H -0.16 0.49 0.12 -0.55 8.46 8.36 1kvzA4 ARG 91 HA -0.08 0.38 0.94 -0.75 4.34 4.82 1kvzA4 ARG 91 HB2 -0.06 -0.00 -0.13 -0.04 1.90 1.66 1kvzA4 ARG 91 HB3 -0.06 -0.11 0.05 -0.04 1.80 1.64 1kvzA4 ARG 91 HG2 -0.04 -0.06 -0.21 -0.04 1.67 1.32 1kvzA4 ARG 91 HG3 -0.04 0.11 -0.13 -0.04 1.67 1.57 1kvzA4 ARG 91 HD2 -0.02 0.01 -0.17 -0.04 3.22 3.00 1kvzA4 ARG 91 HD3 -0.03 0.01 -0.17 -0.04 3.22 2.99 1kvzA4 CYS 92 H -0.09 0.81 0.38 -0.55 8.50 9.05 1kvzA4 CYS 92 HA -0.19 0.17 0.84 -0.75 4.58 4.65 1kvzA4 CYS 92 HB2 -0.15 0.00 -0.23 -0.04 2.97 2.56 1kvzA4 CYS 92 HB3 -0.07 0.03 -0.05 -0.04 2.97 2.83 1kvzA4 GLU 93 H -0.09 0.61 0.16 -0.55 8.60 8.73 1kvzA4 GLU 93 HA -0.07 0.20 0.09 -0.75 4.29 3.75 1kvzA4 GLU 93 HB2 -0.06 0.06 -0.16 -0.04 2.09 1.90 1kvzA4 GLU 93 HB3 -0.01 -0.02 -0.57 -0.04 1.99 1.35 1kvzA4 GLU 93 HG2 -0.05 -0.08 -0.22 -0.04 2.34 1.95 1kvzA4 GLU 93 HG3 0.01 0.08 -0.03 -0.04 2.34 2.35 1kvzA4 HIS 94 H -0.26 0.38 -0.12 -0.55 8.41 7.87 1kvzA4 HIS 94 HA -0.09 0.04 0.40 -0.75 4.63 4.23 1kvzA4 HIS 94 HB2 -0.04 0.13 -0.32 -0.04 3.26 3.00 1kvzA4 HIS 94 HB3 -0.02 -0.03 0.23 -0.04 3.20 3.33 1kvzA4 HIS 94 HD2 -0.03 -0.02 -0.06 -0.04 6.97 6.81 1kvzA4 HIS 94 HE1 -0.09 -0.03 0.04 -0.04 7.75 7.64 1kvzA4 GLU 95 H -0.02 0.05 -0.51 -0.55 8.60 7.58 1kvzA4 GLU 95 HA 0.03 0.11 0.25 -0.75 4.29 3.92 1kvzA4 GLU 95 HB2 0.04 -0.04 -0.30 -0.04 2.09 1.74 1kvzA4 GLU 95 HB3 0.08 0.08 0.28 -0.04 1.99 2.38 1kvzA4 GLU 95 HG2 0.07 -0.04 -0.34 -0.04 2.34 1.99 1kvzA4 GLU 95 HG3 0.03 -0.21 0.03 -0.04 2.34 2.15 1kvzA4 LEU 96 H -0.01 0.14 -0.27 -0.55 8.37 7.69 1kvzA4 LEU 96 HA -0.01 0.12 0.56 -0.75 4.35 4.27 1kvzA4 LEU 96 HB2 0.09 -0.12 -0.06 -0.04 1.64 1.52 1kvzA4 LEU 96 HB3 0.39 0.12 -0.10 -0.04 1.64 2.00 1kvzA4 LEU 96 HG 0.09 0.20 -0.15 -0.04 1.64 1.74 1kvzA4 LEU 96 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1kvzA4 LEU 96 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.90 1kvzA4 PRO 97 HA -0.45 0.25 0.66 -0.51 4.44 4.39 1kvzA4 PRO 97 HB2 -1.81 0.08 -0.03 -0.04 2.28 0.48 1kvzA4 PRO 97 HB3 -0.73 -0.01 -0.08 -0.04 2.02 1.16 1kvzA4 PRO 97 HG2 -1.85 0.03 0.03 -0.04 2.03 0.20 1kvzA4 PRO 97 HG3 -0.79 0.05 -0.05 -0.04 2.03 1.19 1kvzA4 PRO 97 HD2 -2.22 0.06 0.15 -0.04 3.68 1.62 1kvzA4 PRO 97 HD3 -0.45 0.14 0.06 -0.04 3.65 3.37 1kvzA4 VAL 98 H -0.30 0.34 0.31 -0.55 8.24 8.04 1kvzA4 VAL 98 HA -0.21 0.08 0.37 -0.75 4.13 3.62 1kvzA4 VAL 98 HB -0.34 0.05 -0.25 -0.04 2.12 1.54 1kvzA4 VAL 98 HG13 -0.10 0.00 -0.08 -0.04 0.97 0.75 1kvzA4 VAL 98 HG23 -0.18 0.00 -0.06 -0.04 0.95 0.67 1kvzA4 HIS 99 H -0.22 0.19 0.13 -0.55 8.41 7.96 1kvzA4 HIS 99 HA 0.15 0.21 0.64 -0.75 4.63 4.89 1kvzA4 HIS 99 HB2 -0.13 -0.07 -0.08 -0.04 3.26 2.95 1kvzA4 HIS 99 HB3 -0.26 0.00 0.06 -0.04 3.20 2.96 1kvzA4 HIS 99 HD2 -0.06 -0.05 -0.11 -0.04 6.97 6.70 1kvzA4 HIS 99 HE1 0.04 0.08 0.04 -0.04 7.75 7.87 1kvzA4 PHE 100 H -0.44 0.26 0.11 -0.55 8.34 7.72 1kvzA4 PHE 100 HA -0.04 0.05 1.06 -0.75 4.62 4.94 1kvzA4 PHE 100 HB2 -0.19 0.09 0.01 -0.04 3.15 3.02 1kvzA4 PHE 100 HB3 -0.10 0.02 -0.08 -0.04 3.06 2.87 1kvzA4 PHE 100 HD2 0.28 -0.02 -0.16 -0.04 7.28 7.34 1kvzA4 PHE 100 HE2 0.17 0.02 -0.01 -0.04 7.38 7.52 1kvzA4 PHE 100 HZ 0.11 0.01 0.02 -0.04 7.32 7.42 1kvzA4 ALA 101 H 0.03 0.29 0.10 -0.55 8.40 8.27 1kvzA4 ALA 101 HA -0.07 0.04 0.41 -0.75 4.34 3.96 1kvzA4 ALA 101 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.21 1kvzA4 GLY 102 H 0.10 0.42 0.13 -0.55 8.43 8.54 1kvzA4 GLY 102 HA2 0.21 0.09 0.26 -0.51 4.01 4.06 1kvzA4 GLY 102 HA3 0.09 0.07 0.36 -0.51 4.01 4.01 1kvzA4 VAL 103 H 0.07 0.23 0.12 -0.55 8.24 8.12 1kvzA4 VAL 103 HA 0.06 0.08 0.88 -0.75 4.13 4.39 1kvzA4 VAL 103 HB 0.08 0.03 -0.10 -0.04 2.12 2.09 1kvzA4 VAL 103 HG13 0.05 -0.01 0.02 -0.04 0.97 0.98 1kvzA4 VAL 103 HG23 0.05 0.06 -0.05 -0.04 0.95 0.96 1kvzA4 GLY 104 H 0.02 0.34 -0.21 -0.55 8.43 8.03 1kvzA4 GLY 104 HA2 -0.01 -0.11 0.32 -0.51 4.01 3.71 1kvzA4 GLY 104 HA3 0.01 0.17 0.83 -0.51 4.01 4.51 1kvzA4 ILE 105 H 0.01 0.27 0.04 -0.55 8.25 8.02 1kvzA4 ILE 105 HA 0.00 0.18 0.71 -0.75 4.18 4.32 1kvzA4 ILE 105 HB 0.00 0.02 -0.07 -0.04 1.89 1.80 1kvzA4 ILE 105 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.39 1kvzA4 ILE 105 HG13 0.00 0.03 -0.19 -0.04 1.21 1.02 1kvzA4 ILE 105 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1kvzA4 ILE 105 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 1kvzA4 CYS 106 H 0.00 0.19 -0.03 -0.55 8.50 8.11 1kvzA4 CYS 106 HA 0.01 0.20 0.78 -0.75 4.58 4.81 1kvzA4 CYS 106 HB2 0.00 -0.05 -0.05 -0.04 2.97 2.83 1kvzA4 CYS 106 HB3 0.00 0.11 -0.08 -0.04 2.97 2.95 1kvzA4 PRO 107 HA -0.00 0.13 0.26 -0.51 4.44 4.32 1kvzA4 PRO 107 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 1kvzA4 PRO 107 HB3 -0.00 0.02 -0.01 -0.04 2.02 1.99 1kvzA4 PRO 107 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 1kvzA4 PRO 107 HG3 0.00 0.04 -0.01 -0.04 2.03 2.03 1kvzA4 PRO 107 HD2 0.00 0.12 0.09 -0.04 3.68 3.85 1kvzA4 PRO 107 HD3 0.00 0.20 -0.06 -0.04 3.65 3.76