============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 22 0.900 -4.524 -7.820 -7.904 -99.200 -91.000 TYR 23 0.840 -14.049 -6.140 -4.223 -99.200 -91.000 TYR 26 0.840 -6.496 5.404 -1.108 -99.200 -91.000 HIS 40 0.900 7.879 -10.373 4.897 -99.200 -91.000 HIS 53 0.900 6.373 -5.074 -4.982 -99.200 -91.000 TYR 61 0.840 -7.011 -4.134 1.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl7A2 SER 1 HA 0.01 -0.00 0.06 -0.75 4.49 3.79 2kl7A2 SER 1 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 2kl7A2 SER 1 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2kl7A2 ASP 2 H 0.00 0.09 0.05 -0.55 8.40 8.01 2kl7A2 ASP 2 HA 0.01 0.19 0.99 -0.75 4.63 5.07 2kl7A2 ASP 2 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 2kl7A2 ASP 2 HB3 0.01 0.07 -0.03 -0.04 2.70 2.71 2kl7A2 VAL 3 H 0.00 0.07 0.18 -0.55 8.24 7.94 2kl7A2 VAL 3 HA 0.00 0.15 0.48 -0.75 4.13 4.01 2kl7A2 VAL 3 HB 0.00 0.02 0.07 -0.04 2.12 2.17 2kl7A2 VAL 3 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 2kl7A2 VAL 3 HG23 0.00 -0.00 0.02 -0.04 0.95 0.92 2kl7A2 ASN 4 H 0.00 -0.07 -0.04 -0.55 8.53 7.88 2kl7A2 ASN 4 HA 0.00 0.15 0.69 -0.75 4.76 4.85 2kl7A2 ASN 4 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 2kl7A2 ASN 4 HB3 0.00 0.09 0.01 -0.04 2.79 2.85 2kl7A2 ASN 4 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 2kl7A2 ASN 4 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 2kl7A2 GLU 5 H 0.00 0.03 0.11 -0.55 8.60 8.20 2kl7A2 GLU 5 HA 0.00 0.30 0.62 -0.75 4.29 4.46 2kl7A2 GLU 5 HB2 0.00 -0.10 0.10 -0.04 2.09 2.05 2kl7A2 GLU 5 HB3 0.00 0.00 0.21 -0.04 1.99 2.16 2kl7A2 GLU 5 HG2 0.00 0.13 -0.07 -0.04 2.34 2.36 2kl7A2 GLU 5 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 2kl7A2 CYS 6 H 0.00 0.26 0.17 -0.55 8.50 8.39 2kl7A2 CYS 6 HA 0.00 0.11 0.41 -0.75 4.58 4.35 2kl7A2 CYS 6 HB2 0.01 0.19 -0.03 -0.04 2.97 3.10 2kl7A2 CYS 6 HB3 0.00 -0.02 0.13 -0.04 2.97 3.04 2kl7A2 LEU 7 H 0.00 0.01 -0.59 -0.55 8.37 7.24 2kl7A2 LEU 7 HA 0.00 0.12 0.46 -0.75 4.35 4.17 2kl7A2 LEU 7 HB2 -0.00 0.02 0.11 -0.04 1.64 1.73 2kl7A2 LEU 7 HB3 0.00 -0.05 0.05 -0.04 1.64 1.61 2kl7A2 LEU 7 HG -0.00 0.05 -0.30 -0.04 1.64 1.35 2kl7A2 LEU 7 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2kl7A2 LEU 7 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2kl7A2 THR 8 H -0.00 0.02 -0.64 -0.55 8.28 7.11 2kl7A2 THR 8 HA -0.01 0.07 0.49 -0.75 4.39 4.19 2kl7A2 THR 8 HB -0.00 -0.03 0.02 -0.04 4.32 4.26 2kl7A2 THR 8 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 2kl7A2 ILE 9 H -0.01 0.05 0.07 -0.55 8.25 7.81 2kl7A2 ILE 9 HA -0.01 0.15 0.56 -0.75 4.18 4.13 2kl7A2 ILE 9 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 2kl7A2 ILE 9 HG12 -0.01 -0.07 0.06 -0.04 1.49 1.42 2kl7A2 ILE 9 HG13 -0.02 -0.01 0.02 -0.04 1.21 1.17 2kl7A2 ILE 9 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 2kl7A2 ILE 9 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 2kl7A2 PRO 10 HA 0.00 -0.01 0.29 -0.51 4.44 4.22 2kl7A2 PRO 10 HB2 0.00 0.01 0.18 -0.04 2.28 2.43 2kl7A2 PRO 10 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 2kl7A2 PRO 10 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 2kl7A2 PRO 10 HG3 0.00 0.06 0.13 -0.04 2.03 2.18 2kl7A2 PRO 10 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 2kl7A2 PRO 10 HD3 -0.00 0.30 0.27 -0.04 3.65 4.17 2kl7A2 GLU 11 H 0.00 0.10 0.12 -0.55 8.60 8.28 2kl7A2 GLU 11 HA -0.05 0.15 0.62 -0.75 4.29 4.26 2kl7A2 GLU 11 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 2kl7A2 GLU 11 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.06 2kl7A2 GLU 11 HG2 -0.03 -0.00 -0.00 -0.04 2.34 2.26 2kl7A2 GLU 11 HG3 -0.01 0.16 0.01 -0.04 2.34 2.45 2kl7A2 ALA 12 H 0.04 0.08 -0.35 -0.55 8.40 7.63 2kl7A2 ALA 12 HA 0.19 0.16 0.55 -0.75 4.34 4.49 2kl7A2 ALA 12 HB3 0.05 0.01 -0.08 -0.04 1.41 1.35 2kl7A2 CYS 13 H 0.06 0.17 -0.00 -0.55 8.50 8.17 2kl7A2 CYS 13 HA 0.05 0.16 0.82 -0.75 4.58 4.85 2kl7A2 CYS 13 HB2 -0.00 -0.01 -0.09 -0.04 2.97 2.82 2kl7A2 CYS 13 HB3 0.01 0.06 -0.09 -0.04 2.97 2.90 2kl7A2 LYS 14 H 0.02 0.16 0.11 -0.55 8.42 8.16 2kl7A2 LYS 14 HA 0.01 0.09 0.49 -0.75 4.32 4.16 2kl7A2 LYS 14 HB2 0.01 0.06 0.09 -0.04 1.87 1.98 2kl7A2 LYS 14 HB3 0.01 0.01 0.13 -0.04 1.79 1.89 2kl7A2 LYS 14 HG2 0.00 0.03 -0.19 -0.04 1.46 1.26 2kl7A2 LYS 14 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 2kl7A2 LYS 14 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 2kl7A2 LYS 14 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2kl7A2 LYS 14 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2kl7A2 LYS 14 HE3 0.00 -0.10 0.03 -0.04 2.99 2.88 2kl7A2 GLY 15 H 0.00 0.15 0.19 -0.55 8.43 8.23 2kl7A2 GLY 15 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 2kl7A2 GLY 15 HA3 -0.00 0.09 0.55 -0.51 4.01 4.14 2kl7A2 GLU 16 H -0.00 0.24 -0.55 -0.55 8.60 7.74 2kl7A2 GLU 16 HA -0.02 0.06 0.84 -0.75 4.29 4.41 2kl7A2 GLU 16 HB2 -0.02 -0.07 -0.28 -0.04 2.09 1.68 2kl7A2 GLU 16 HB3 -0.04 0.11 -0.19 -0.04 1.99 1.83 2kl7A2 GLU 16 HG2 -0.02 -0.04 -0.26 -0.04 2.34 1.98 2kl7A2 GLU 16 HG3 -0.01 0.07 -0.49 -0.04 2.34 1.87 2kl7A2 MET 17 H -0.03 0.72 0.16 -0.55 8.47 8.77 2kl7A2 MET 17 HA -0.02 0.14 0.83 -0.75 4.52 4.72 2kl7A2 MET 17 HB2 -0.04 -0.02 -0.03 -0.04 2.15 2.02 2kl7A2 MET 17 HB3 -0.02 0.00 -0.07 -0.04 2.03 1.90 2kl7A2 MET 17 HG2 -0.01 0.03 -0.09 -0.04 2.63 2.52 2kl7A2 MET 17 HG3 -0.01 -0.04 -0.18 -0.04 2.56 2.29 2kl7A2 MET 17 HE3 -0.01 0.03 -0.19 -0.04 2.10 1.89 2kl7A2 LYS 18 H -0.02 0.19 0.19 -0.55 8.42 8.23 2kl7A2 LYS 18 HA -0.15 0.24 0.93 -0.75 4.32 4.59 2kl7A2 LYS 18 HB2 0.02 -0.09 0.15 -0.04 1.87 1.92 2kl7A2 LYS 18 HB3 0.01 0.02 0.30 -0.04 1.79 2.08 2kl7A2 LYS 18 HG2 0.03 -0.06 -0.17 -0.04 1.46 1.21 2kl7A2 LYS 18 HG3 0.01 0.05 0.02 -0.04 1.46 1.49 2kl7A2 LYS 18 HD2 0.20 0.11 0.19 -0.04 1.69 2.14 2kl7A2 LYS 18 HD3 0.08 -0.05 0.04 -0.04 1.68 1.71 2kl7A2 LYS 18 HE2 0.15 -0.09 -0.03 -0.04 2.99 2.98 2kl7A2 LYS 18 HE3 0.45 -0.02 0.01 -0.04 2.99 3.39 2kl7A2 CYS 19 H -0.20 0.74 0.29 -0.55 8.50 8.78 2kl7A2 CYS 19 HA -0.03 0.26 0.86 -0.75 4.58 4.92 2kl7A2 CYS 19 HB2 -0.25 -0.07 0.07 -0.04 2.97 2.68 2kl7A2 CYS 19 HB3 -0.10 0.02 -0.12 -0.04 2.97 2.72 2kl7A2 ILE 20 H 0.03 0.54 0.32 -0.55 8.25 8.59 2kl7A2 ILE 20 HA 0.23 0.40 1.01 -0.75 4.18 5.06 2kl7A2 ILE 20 HB 0.09 0.03 0.13 -0.04 1.89 2.10 2kl7A2 ILE 20 HG12 0.02 -0.01 -0.01 -0.04 1.49 1.45 2kl7A2 ILE 20 HG13 -0.03 -0.04 -0.22 -0.04 1.21 0.88 2kl7A2 ILE 20 HG23 0.16 -0.01 -0.10 -0.04 0.93 0.94 2kl7A2 ILE 20 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2kl7A2 ASN 21 H 0.08 0.29 0.28 -0.55 8.53 8.63 2kl7A2 ASN 21 HA -0.20 0.22 0.85 -0.75 4.76 4.89 2kl7A2 ASN 21 HB2 -0.12 -0.12 0.21 -0.04 2.88 2.81 2kl7A2 ASN 21 HB3 -0.32 0.26 0.16 -0.04 2.79 2.85 2kl7A2 ASN 21 HD21 -1.10 0.58 0.10 -0.04 7.03 6.56 2kl7A2 ASN 21 HD22 -0.39 -0.08 0.02 -0.04 7.74 7.24 2kl7A2 HIS 22 H -0.11 0.23 0.15 -0.55 8.41 8.15 2kl7A2 HIS 22 HA 0.01 0.14 0.39 -0.75 4.63 4.42 2kl7A2 HIS 22 HB2 0.02 0.01 0.05 -0.04 3.26 3.31 2kl7A2 HIS 22 HB3 0.01 0.04 0.12 -0.04 3.20 3.32 2kl7A2 HIS 22 HD2 0.00 0.01 0.00 -0.04 6.97 6.94 2kl7A2 HIS 22 HE1 -0.00 0.07 0.00 -0.04 7.75 7.77 2kl7A2 TYR 23 H 0.13 -0.00 -0.33 -0.55 8.29 7.54 2kl7A2 TYR 23 HA 0.01 0.15 0.58 -0.75 4.56 4.54 2kl7A2 TYR 23 HB2 -0.04 0.01 0.07 -0.04 3.06 3.07 2kl7A2 TYR 23 HB3 -0.07 -0.05 0.03 -0.04 2.98 2.84 2kl7A2 TYR 23 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.00 2kl7A2 TYR 23 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.79 2kl7A2 GLY 24 H 0.06 0.19 -0.23 -0.55 8.43 7.90 2kl7A2 GLY 24 HA2 0.02 0.08 0.24 -0.51 4.01 3.84 2kl7A2 GLY 24 HA3 -0.05 0.19 0.78 -0.51 4.01 4.42 2kl7A2 GLY 25 H 0.15 -0.10 0.02 -0.55 8.43 7.96 2kl7A2 GLY 25 HA2 0.22 0.10 0.52 -0.51 4.01 4.34 2kl7A2 GLY 25 HA3 0.34 0.03 0.28 -0.51 4.01 4.15 2kl7A2 TYR 26 H 0.23 0.16 0.17 -0.55 8.29 8.30 2kl7A2 TYR 26 HA 0.06 0.20 0.97 -0.75 4.56 5.04 2kl7A2 TYR 26 HB2 0.03 0.05 -0.08 -0.04 3.06 3.03 2kl7A2 TYR 26 HB3 0.03 -0.04 0.14 -0.04 2.98 3.07 2kl7A2 TYR 26 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 2kl7A2 TYR 26 HE2 -0.00 0.03 -0.11 -0.04 6.85 6.72 2kl7A2 LEU 27 H -0.34 0.60 0.26 -0.55 8.37 8.34 2kl7A2 LEU 27 HA -0.31 0.14 0.84 -0.75 4.35 4.27 2kl7A2 LEU 27 HB2 -0.41 0.05 0.05 -0.04 1.64 1.30 2kl7A2 LEU 27 HB3 -0.28 -0.03 0.00 -0.04 1.64 1.29 2kl7A2 LEU 27 HG -0.36 -0.06 -0.41 -0.04 1.64 0.77 2kl7A2 LEU 27 HD13 -0.67 -0.00 -0.10 -0.04 0.93 0.11 2kl7A2 LEU 27 HD23 -0.12 0.06 0.03 -0.04 0.89 0.81 2kl7A2 CYS 28 H -0.23 0.19 0.10 -0.55 8.50 8.01 2kl7A2 CYS 28 HA -0.20 0.37 1.00 -0.75 4.58 4.99 2kl7A2 CYS 28 HB2 -0.11 -0.03 0.09 -0.04 2.97 2.89 2kl7A2 CYS 28 HB3 -0.08 0.00 -0.07 -0.04 2.97 2.78 2kl7A2 LEU 29 H -0.11 0.54 0.18 -0.55 8.37 8.43 2kl7A2 LEU 29 HA -0.07 0.18 0.78 -0.75 4.35 4.49 2kl7A2 LEU 29 HB2 -0.07 -0.03 -0.03 -0.04 1.64 1.47 2kl7A2 LEU 29 HB3 -0.05 0.09 0.02 -0.04 1.64 1.66 2kl7A2 LEU 29 HG -0.15 -0.08 -0.20 -0.04 1.64 1.17 2kl7A2 LEU 29 HD13 -0.08 0.01 -0.09 -0.04 0.93 0.72 2kl7A2 LEU 29 HD23 -0.10 0.02 -0.08 -0.04 0.89 0.70 2kl7A2 PRO 30 HA -0.02 0.09 0.49 -0.51 4.44 4.49 2kl7A2 PRO 30 HB2 -0.01 -0.08 0.04 -0.04 2.28 2.19 2kl7A2 PRO 30 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 2kl7A2 PRO 30 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 2kl7A2 PRO 30 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 2kl7A2 PRO 30 HD2 -0.04 0.10 0.24 -0.04 3.68 3.94 2kl7A2 PRO 30 HD3 -0.03 0.17 0.20 -0.04 3.65 3.94 2kl7A2 ARG 31 H -0.01 0.32 0.27 -0.55 8.46 8.49 2kl7A2 ARG 31 HA -0.01 0.11 0.39 -0.75 4.34 4.08 2kl7A2 ARG 31 HB2 -0.01 -0.02 -0.14 -0.04 1.90 1.70 2kl7A2 ARG 31 HB3 -0.00 0.04 0.05 -0.04 1.80 1.85 2kl7A2 ARG 31 HG2 -0.00 0.03 0.10 -0.04 1.67 1.76 2kl7A2 ARG 31 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.60 2kl7A2 ARG 31 HD2 -0.00 -0.01 -0.24 -0.04 3.22 2.92 2kl7A2 ARG 31 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 2kl7A2 SER 32 H -0.01 -0.01 -0.73 -0.55 8.46 7.17 2kl7A2 SER 32 HA -0.00 0.07 0.38 -0.75 4.49 4.18 2kl7A2 SER 32 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 2kl7A2 SER 32 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 2kl7A2 ALA 33 H -0.00 0.07 -0.61 -0.55 8.40 7.31 2kl7A2 ALA 33 HA 0.01 0.09 0.58 -0.75 4.34 4.26 2kl7A2 ALA 33 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 2kl7A2 ALA 34 H 0.02 0.12 0.10 -0.55 8.40 8.09 2kl7A2 ALA 34 HA 0.00 0.10 0.46 -0.75 4.34 4.15 2kl7A2 ALA 34 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2kl7A2 VAL 35 H -0.00 0.18 0.13 -0.55 8.24 8.00 2kl7A2 VAL 35 HA -0.01 0.11 0.74 -0.75 4.13 4.22 2kl7A2 VAL 35 HB 0.01 0.02 0.07 -0.04 2.12 2.18 2kl7A2 VAL 35 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2kl7A2 VAL 35 HG23 -0.00 -0.00 0.16 -0.04 0.95 1.06 2kl7A2 ILE 36 H -0.06 0.28 0.08 -0.55 8.25 8.00 2kl7A2 ILE 36 HA -0.05 0.14 0.74 -0.75 4.18 4.26 2kl7A2 ILE 36 HB -0.06 -0.18 0.17 -0.04 1.89 1.78 2kl7A2 ILE 36 HG12 -0.17 0.37 -0.14 -0.04 1.49 1.50 2kl7A2 ILE 36 HG13 -0.10 0.06 -0.04 -0.04 1.21 1.08 2kl7A2 ILE 36 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.61 2kl7A2 ILE 36 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.61 2kl7A2 ASN 37 H -0.09 0.07 0.08 -0.55 8.53 8.06 2kl7A2 ASN 37 HA -0.15 0.30 0.88 -0.75 4.76 5.04 2kl7A2 ASN 37 HB2 -0.08 -0.10 0.27 -0.04 2.88 2.92 2kl7A2 ASN 37 HB3 -0.09 0.02 0.13 -0.04 2.79 2.81 2kl7A2 ASN 37 HD21 -0.06 -0.01 0.07 -0.04 7.03 7.00 2kl7A2 ASN 37 HD22 -0.04 0.02 0.05 -0.04 7.74 7.73 2kl7A2 ASP 38 H -0.07 0.17 0.00 -0.55 8.40 7.95 2kl7A2 ASP 38 HA -0.06 0.22 0.07 -0.75 4.63 4.11 2kl7A2 ASP 38 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2kl7A2 ASP 38 HB3 0.01 0.21 0.18 -0.04 2.70 3.06 2kl7A2 LEU 39 H -0.04 -0.01 -0.19 -0.55 8.37 7.58 2kl7A2 LEU 39 HA 0.07 0.14 0.62 -0.75 4.35 4.42 2kl7A2 LEU 39 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.67 2kl7A2 LEU 39 HB3 0.01 -0.09 -0.02 -0.04 1.64 1.50 2kl7A2 LEU 39 HG 0.01 0.03 -0.01 -0.04 1.64 1.62 2kl7A2 LEU 39 HD13 0.03 0.04 -0.10 -0.04 0.93 0.86 2kl7A2 LEU 39 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 2kl7A2 HIS 40 H 0.23 0.24 0.16 -0.55 8.41 8.50 2kl7A2 HIS 40 HA 0.00 0.18 0.25 -0.75 4.63 4.30 2kl7A2 HIS 40 HB2 0.00 -0.05 0.11 -0.04 3.26 3.29 2kl7A2 HIS 40 HB3 0.00 -0.01 0.16 -0.04 3.20 3.31 2kl7A2 HIS 40 HD2 0.01 -0.08 0.00 -0.04 6.97 6.86 2kl7A2 HIS 40 HE1 0.02 0.02 0.12 -0.04 7.75 7.86 2kl7A2 GLY 41 H 0.04 0.04 -0.86 -0.55 8.43 7.10 2kl7A2 GLY 41 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 2kl7A2 GLY 41 HA3 0.02 0.13 0.31 -0.51 4.01 3.96 2kl7A2 GLU 42 H 0.05 -0.06 -0.23 -0.55 8.60 7.82 2kl7A2 GLU 42 HA 0.02 0.23 0.86 -0.75 4.29 4.64 2kl7A2 GLU 42 HB2 0.03 0.07 -0.08 -0.04 2.09 2.07 2kl7A2 GLU 42 HB3 0.03 -0.01 0.01 -0.04 1.99 1.97 2kl7A2 GLU 42 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 2kl7A2 GLU 42 HG3 0.01 -0.01 -0.18 -0.04 2.34 2.12 2kl7A2 GLY 43 H 0.03 -0.05 -0.06 -0.55 8.43 7.80 2kl7A2 GLY 43 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 2kl7A2 GLY 43 HA3 0.01 0.21 0.74 -0.51 4.01 4.46 2kl7A2 PRO 44 HA 0.01 0.10 0.44 -0.51 4.44 4.48 2kl7A2 PRO 44 HB2 0.01 0.11 -0.05 -0.04 2.28 2.31 2kl7A2 PRO 44 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2kl7A2 PRO 44 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 2kl7A2 PRO 44 HG3 0.00 0.04 0.00 -0.04 2.03 2.04 2kl7A2 PRO 44 HD2 0.02 -0.08 -0.22 -0.04 3.68 3.36 2kl7A2 PRO 44 HD3 0.01 0.17 -0.05 -0.04 3.65 3.74 2kl7A2 PRO 45 HA 0.03 0.08 0.60 -0.51 4.44 4.64 2kl7A2 PRO 45 HB2 0.02 0.13 -0.06 -0.04 2.28 2.33 2kl7A2 PRO 45 HB3 0.02 -0.02 0.07 -0.04 2.02 2.04 2kl7A2 PRO 45 HG2 0.01 0.03 -0.00 -0.04 2.03 2.03 2kl7A2 PRO 45 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2kl7A2 PRO 45 HD2 0.01 0.04 0.21 -0.04 3.68 3.91 2kl7A2 PRO 45 HD3 0.01 0.20 0.24 -0.04 3.65 4.06 2kl7A2 PRO 46 HA 0.02 0.10 0.45 -0.51 4.44 4.49 2kl7A2 PRO 46 HB2 0.03 0.02 -0.25 -0.04 2.28 2.05 2kl7A2 PRO 46 HB3 0.05 0.07 0.06 -0.04 2.02 2.15 2kl7A2 PRO 46 HG2 0.04 -0.02 0.04 -0.04 2.03 2.05 2kl7A2 PRO 46 HG3 0.08 0.13 0.05 -0.04 2.03 2.24 2kl7A2 PRO 46 HD2 0.04 0.01 0.13 -0.04 3.68 3.82 2kl7A2 PRO 46 HD3 0.08 0.18 0.11 -0.04 3.65 3.97 2kl7A2 PRO 47 HA 0.01 0.05 0.31 -0.51 4.44 4.30 2kl7A2 PRO 47 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2kl7A2 PRO 47 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2kl7A2 PRO 47 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 2kl7A2 PRO 47 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2kl7A2 PRO 47 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2kl7A2 PRO 47 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2kl7A2 VAL 48 H 0.01 0.10 -0.21 -0.55 8.24 7.60 2kl7A2 VAL 48 HA 0.01 0.24 0.77 -0.75 4.13 4.40 2kl7A2 VAL 48 HB 0.01 0.03 -0.03 -0.04 2.12 2.09 2kl7A2 VAL 48 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 2kl7A2 VAL 48 HG23 0.01 -0.02 0.06 -0.04 0.95 0.95 2kl7A2 PRO 49 HA 0.04 0.11 0.45 -0.51 4.44 4.54 2kl7A2 PRO 49 HB2 0.03 -0.07 -0.00 -0.04 2.28 2.20 2kl7A2 PRO 49 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 2kl7A2 PRO 49 HG2 0.02 -0.05 0.03 -0.04 2.03 1.99 2kl7A2 PRO 49 HG3 0.02 0.17 0.00 -0.04 2.03 2.18 2kl7A2 PRO 49 HD2 0.02 0.02 0.11 -0.04 3.68 3.79 2kl7A2 PRO 49 HD3 0.02 0.35 -0.14 -0.04 3.65 3.84 2kl7A2 PRO 50 HA 0.04 0.04 0.45 -0.51 4.44 4.45 2kl7A2 PRO 50 HB2 0.06 0.00 0.01 -0.04 2.28 2.31 2kl7A2 PRO 50 HB3 0.04 -0.02 0.15 -0.04 2.02 2.15 2kl7A2 PRO 50 HG2 0.08 0.09 0.12 -0.04 2.03 2.27 2kl7A2 PRO 50 HG3 0.06 0.06 0.13 -0.04 2.03 2.24 2kl7A2 PRO 50 HD2 0.06 0.10 0.31 -0.04 3.68 4.11 2kl7A2 PRO 50 HD3 0.04 0.24 0.31 -0.04 3.65 4.20 2kl7A2 ALA 51 H 0.06 0.30 -0.08 -0.55 8.40 8.14 2kl7A2 ALA 51 HA 0.07 0.10 0.32 -0.75 4.34 4.07 2kl7A2 ALA 51 HB3 0.11 0.05 0.04 -0.04 1.41 1.57 2kl7A2 GLN 52 H 0.11 0.18 0.12 -0.55 8.47 8.33 2kl7A2 GLN 52 HA 0.01 0.13 0.72 -0.75 4.36 4.47 2kl7A2 GLN 52 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 2kl7A2 GLN 52 HB3 -0.06 -0.02 0.23 -0.04 2.02 2.12 2kl7A2 GLN 52 HG2 0.00 0.02 0.05 -0.04 2.40 2.43 2kl7A2 GLN 52 HG3 0.02 0.01 0.01 -0.04 2.39 2.39 2kl7A2 GLN 52 HE21 -0.02 -0.03 0.06 -0.04 6.97 6.95 2kl7A2 GLN 52 HE22 -0.01 0.00 0.04 -0.04 7.69 7.67 2kl7A2 HIS 53 H 0.18 -0.03 -0.59 -0.55 8.41 7.43 2kl7A2 HIS 53 HA -0.02 0.28 0.80 -0.75 4.63 4.93 2kl7A2 HIS 53 HB2 0.01 -0.04 0.02 -0.04 3.26 3.21 2kl7A2 HIS 53 HB3 -0.00 -0.00 0.06 -0.04 3.20 3.21 2kl7A2 HIS 53 HD2 -0.00 0.03 0.02 -0.04 6.97 6.96 2kl7A2 HIS 53 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2kl7A2 PRO 54 HA -0.25 0.17 0.15 -0.51 4.44 3.99 2kl7A2 PRO 54 HB2 -0.06 0.01 -0.11 -0.04 2.28 2.08 2kl7A2 PRO 54 HB3 -0.26 0.10 -0.03 -0.04 2.02 1.79 2kl7A2 PRO 54 HG2 0.03 -0.06 0.05 -0.04 2.03 2.00 2kl7A2 PRO 54 HG3 -0.03 -0.10 0.14 -0.04 2.03 1.99 2kl7A2 PRO 54 HD2 0.12 -0.02 0.18 -0.04 3.68 3.92 2kl7A2 PRO 54 HD3 -0.05 0.59 0.08 -0.04 3.65 4.23 2kl7A2 ASN 55 H 0.09 -0.02 -0.37 -0.55 8.53 7.68 2kl7A2 ASN 55 HA 0.06 -0.08 0.27 -0.75 4.76 4.26 2kl7A2 ASN 55 HB2 0.11 0.17 -0.05 -0.04 2.88 3.06 2kl7A2 ASN 55 HB3 0.08 0.09 0.18 -0.04 2.79 3.10 2kl7A2 ASN 55 HD21 0.06 0.35 0.23 -0.04 7.03 7.63 2kl7A2 ASN 55 HD22 0.05 -0.11 0.04 -0.04 7.74 7.68 2kl7A2 PRO 56 HA 0.08 0.12 0.33 -0.51 4.44 4.46 2kl7A2 PRO 56 HB2 0.02 0.00 -0.11 -0.04 2.28 2.14 2kl7A2 PRO 56 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 2kl7A2 PRO 56 HG2 0.01 -0.01 -0.13 -0.04 2.03 1.87 2kl7A2 PRO 56 HG3 0.02 0.05 -0.11 -0.04 2.03 1.95 2kl7A2 PRO 56 HD2 0.04 0.01 0.08 -0.04 3.68 3.78 2kl7A2 PRO 56 HD3 0.05 0.10 -0.09 -0.04 3.65 3.66 2kl7A2 CYS 57 H 0.04 -0.04 -0.60 -0.55 8.50 7.34 2kl7A2 CYS 57 HA -0.02 0.09 0.46 -0.75 4.58 4.36 2kl7A2 CYS 57 HB2 0.06 0.06 -0.32 -0.04 2.97 2.73 2kl7A2 CYS 57 HB3 -0.07 -0.00 -0.11 -0.04 2.97 2.74 2kl7A2 PRO 58 HA 0.04 0.08 0.30 -0.51 4.44 4.35 2kl7A2 PRO 58 HB2 0.11 0.09 -0.11 -0.04 2.28 2.33 2kl7A2 PRO 58 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 2kl7A2 PRO 58 HG2 -0.07 -0.00 -0.07 -0.04 2.03 1.85 2kl7A2 PRO 58 HG3 -0.07 0.01 0.00 -0.04 2.03 1.93 2kl7A2 PRO 58 HD2 -0.11 0.01 0.10 -0.04 3.68 3.64 2kl7A2 PRO 58 HD3 -0.04 0.15 0.11 -0.04 3.65 3.83 2kl7A2 PRO 59 HA 0.05 0.06 0.43 -0.51 4.44 4.47 2kl7A2 PRO 59 HB2 0.02 -0.00 0.01 -0.04 2.28 2.26 2kl7A2 PRO 59 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 2kl7A2 PRO 59 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 2kl7A2 PRO 59 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2kl7A2 PRO 59 HD2 0.04 0.03 0.21 -0.04 3.68 3.92 2kl7A2 PRO 59 HD3 0.03 0.19 0.17 -0.04 3.65 4.00 2kl7A2 GLY 60 H 0.02 0.17 0.21 -0.55 8.43 8.29 2kl7A2 GLY 60 HA2 -0.08 -0.05 0.35 -0.51 4.01 3.72 2kl7A2 GLY 60 HA3 -0.14 0.17 0.84 -0.51 4.01 4.36 2kl7A2 TYR 61 H 0.10 0.32 0.04 -0.55 8.29 8.19 2kl7A2 TYR 61 HA -0.02 0.05 0.51 -0.75 4.56 4.36 2kl7A2 TYR 61 HB2 -0.01 0.18 -0.24 -0.04 3.06 2.95 2kl7A2 TYR 61 HB3 -0.03 -0.06 -0.24 -0.04 2.98 2.61 2kl7A2 TYR 61 HD2 -0.01 0.06 -0.46 -0.04 7.15 6.69 2kl7A2 TYR 61 HE2 0.01 -0.08 -0.20 -0.04 6.85 6.54 2kl7A2 GLU 62 H 0.08 0.69 0.22 -0.55 8.60 9.04 2kl7A2 GLU 62 HA 0.03 0.16 0.80 -0.75 4.29 4.53 2kl7A2 GLU 62 HB2 -0.06 0.01 0.09 -0.04 2.09 2.09 2kl7A2 GLU 62 HB3 -0.02 -0.04 -0.13 -0.04 1.99 1.77 2kl7A2 GLU 62 HG2 -0.13 0.20 0.11 -0.04 2.34 2.48 2kl7A2 GLU 62 HG3 -0.10 0.01 -0.29 -0.04 2.34 1.92 2kl7A2 PRO 63 HA -0.03 0.16 0.61 -0.51 4.44 4.68 2kl7A2 PRO 63 HB2 -0.06 0.01 0.02 -0.04 2.28 2.21 2kl7A2 PRO 63 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 2kl7A2 PRO 63 HG2 0.06 -0.01 0.07 -0.04 2.03 2.11 2kl7A2 PRO 63 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 2kl7A2 PRO 63 HD2 -0.11 0.09 0.20 -0.04 3.68 3.82 2kl7A2 PRO 63 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 2kl7A2 ASP 64 H -0.03 0.64 0.36 -0.55 8.40 8.83 2kl7A2 ASP 64 HA -0.05 0.08 0.65 -0.75 4.63 4.55 2kl7A2 ASP 64 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 2kl7A2 ASP 64 HB3 0.01 -0.02 0.23 -0.04 2.70 2.88 2kl7A2 ASP 65 H -0.06 0.23 0.15 -0.55 8.40 8.17 2kl7A2 ASP 65 HA 0.01 0.10 0.67 -0.75 4.63 4.65 2kl7A2 ASP 65 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 2kl7A2 ASP 65 HB3 0.05 -0.00 0.03 -0.04 2.70 2.73 2kl7A2 GLN 66 H 0.01 0.29 0.13 -0.55 8.47 8.35 2kl7A2 GLN 66 HA 0.01 0.27 0.96 -0.75 4.36 4.85 2kl7A2 GLN 66 HB2 0.01 -0.08 0.07 -0.04 2.15 2.11 2kl7A2 GLN 66 HB3 0.01 0.06 -0.03 -0.04 2.02 2.02 2kl7A2 GLN 66 HG2 0.02 0.10 0.08 -0.04 2.40 2.56 2kl7A2 GLN 66 HG3 0.02 0.03 0.16 -0.04 2.39 2.55 2kl7A2 GLN 66 HE21 0.04 0.04 -0.08 -0.04 6.97 6.93 2kl7A2 GLN 66 HE22 0.05 0.08 -0.29 -0.04 7.69 7.49 2kl7A2 ASP 67 H 0.01 0.28 0.06 -0.55 8.40 8.21 2kl7A2 ASP 67 HA 0.01 0.10 0.45 -0.75 4.63 4.44 2kl7A2 ASP 67 HB2 0.01 0.09 0.04 -0.04 2.71 2.81 2kl7A2 ASP 67 HB3 0.01 -0.01 0.07 -0.04 2.70 2.72 2kl7A2 SER 68 H 0.01 0.11 -0.40 -0.55 8.46 7.63 2kl7A2 SER 68 HA 0.01 0.07 0.26 -0.75 4.49 4.08 2kl7A2 SER 68 HB2 0.01 -0.04 -0.17 -0.04 3.95 3.70 2kl7A2 SER 68 HB3 0.01 -0.09 -0.27 -0.04 3.93 3.52 2kl7A2 CYS 69 H 0.01 0.35 -0.41 -0.55 8.50 7.91 2kl7A2 CYS 69 HA 0.01 0.10 0.90 -0.75 4.58 4.84 2kl7A2 CYS 69 HB2 0.01 -0.06 -0.24 -0.04 2.97 2.64 2kl7A2 CYS 69 HB3 0.01 0.02 -0.09 -0.04 2.97 2.87 2kl7A2 VAL 70 H 0.01 0.14 0.16 -0.55 8.24 8.00 2kl7A2 VAL 70 HA 0.01 0.23 0.82 -0.75 4.13 4.44 2kl7A2 VAL 70 HB 0.01 -0.04 0.11 -0.04 2.12 2.16 2kl7A2 VAL 70 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 2kl7A2 VAL 70 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 2kl7A2 ASP 71 H 0.01 0.26 0.07 -0.55 8.40 8.19 2kl7A2 ASP 71 HA 0.01 0.22 0.61 -0.75 4.63 4.72 2kl7A2 ASP 71 HB2 0.01 -0.11 0.14 -0.04 2.71 2.71 2kl7A2 ASP 71 HB3 0.01 0.12 -0.12 -0.04 2.70 2.67