============================================================================= 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 -6.046 -7.205 -6.993 -99.200 -91.000 TYR 23 0.840 -13.661 -6.206 -6.053 -99.200 -91.000 TYR 26 0.840 -6.111 6.300 -0.945 -99.200 -91.000 HIS 40 0.900 8.274 -15.537 11.260 -99.200 -91.000 HIS 53 0.900 5.801 -5.783 -3.056 -99.200 -91.000 TYR 61 0.840 -8.400 -3.544 1.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl7A12 SER 1 HA 0.01 -0.08 0.22 -0.75 4.49 3.88 2kl7A12 SER 1 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2kl7A12 SER 1 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 2kl7A12 ASP 2 H 0.01 0.05 0.06 -0.55 8.40 7.97 2kl7A12 ASP 2 HA 0.00 0.16 0.67 -0.75 4.63 4.71 2kl7A12 ASP 2 HB2 0.00 -0.00 0.02 -0.04 2.71 2.69 2kl7A12 ASP 2 HB3 0.00 -0.10 0.13 -0.04 2.70 2.69 2kl7A12 VAL 3 H 0.00 0.14 0.11 -0.55 8.24 7.94 2kl7A12 VAL 3 HA 0.00 0.21 0.89 -0.75 4.13 4.47 2kl7A12 VAL 3 HB 0.00 0.06 -0.04 -0.04 2.12 2.11 2kl7A12 VAL 3 HG13 0.00 -0.01 0.11 -0.04 0.97 1.03 2kl7A12 VAL 3 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 2kl7A12 ASN 4 H 0.00 0.25 0.08 -0.55 8.53 8.33 2kl7A12 ASN 4 HA 0.00 0.10 0.95 -0.75 4.76 5.06 2kl7A12 ASN 4 HB2 0.01 0.02 0.15 -0.04 2.88 3.01 2kl7A12 ASN 4 HB3 0.00 0.05 0.04 -0.04 2.79 2.84 2kl7A12 ASN 4 HD21 0.00 0.01 -0.01 -0.04 7.03 7.00 2kl7A12 ASN 4 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 2kl7A12 GLU 5 H 0.00 0.13 0.12 -0.55 8.60 8.30 2kl7A12 GLU 5 HA 0.00 0.12 0.33 -0.75 4.29 3.98 2kl7A12 GLU 5 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 2kl7A12 GLU 5 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 2kl7A12 GLU 5 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2kl7A12 GLU 5 HG3 0.00 0.05 0.06 -0.04 2.34 2.41 2kl7A12 CYS 6 H 0.00 0.15 0.12 -0.55 8.50 8.22 2kl7A12 CYS 6 HA 0.00 0.20 0.51 -0.75 4.58 4.54 2kl7A12 CYS 6 HB2 0.00 0.09 0.16 -0.04 2.97 3.18 2kl7A12 CYS 6 HB3 0.00 0.00 0.19 -0.04 2.97 3.12 2kl7A12 LEU 7 H -0.00 0.39 -0.86 -0.55 8.37 7.36 2kl7A12 LEU 7 HA -0.00 0.14 0.45 -0.75 4.35 4.18 2kl7A12 LEU 7 HB2 -0.00 0.02 0.13 -0.04 1.64 1.74 2kl7A12 LEU 7 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.55 2kl7A12 LEU 7 HG -0.00 -0.01 -0.12 -0.04 1.64 1.47 2kl7A12 LEU 7 HD13 -0.00 0.01 -0.17 -0.04 0.93 0.73 2kl7A12 LEU 7 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 2kl7A12 THR 8 H -0.00 0.10 -0.77 -0.55 8.28 7.07 2kl7A12 THR 8 HA -0.01 0.01 0.31 -0.75 4.39 3.95 2kl7A12 THR 8 HB -0.00 0.01 -0.00 -0.04 4.32 4.29 2kl7A12 THR 8 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2kl7A12 ILE 9 H -0.02 0.09 0.18 -0.55 8.25 7.96 2kl7A12 ILE 9 HA -0.01 0.15 0.65 -0.75 4.18 4.21 2kl7A12 ILE 9 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 2kl7A12 ILE 9 HG12 -0.01 0.02 0.09 -0.04 1.49 1.55 2kl7A12 ILE 9 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 2kl7A12 ILE 9 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.78 2kl7A12 ILE 9 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 2kl7A12 PRO 10 HA -0.01 0.03 0.37 -0.51 4.44 4.32 2kl7A12 PRO 10 HB2 -0.02 0.02 0.21 -0.04 2.28 2.44 2kl7A12 PRO 10 HB3 -0.01 0.05 0.15 -0.04 2.02 2.17 2kl7A12 PRO 10 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2kl7A12 PRO 10 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 2kl7A12 PRO 10 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 2kl7A12 PRO 10 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 2kl7A12 GLU 11 H -0.04 0.53 0.43 -0.55 8.60 8.98 2kl7A12 GLU 11 HA -0.23 0.14 0.66 -0.75 4.29 4.11 2kl7A12 GLU 11 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.03 2kl7A12 GLU 11 HB3 -0.13 -0.01 0.12 -0.04 1.99 1.93 2kl7A12 GLU 11 HG2 -0.10 -0.01 -0.11 -0.04 2.34 2.08 2kl7A12 GLU 11 HG3 -0.06 0.20 -0.12 -0.04 2.34 2.32 2kl7A12 ALA 12 H 0.00 0.06 -0.24 -0.55 8.40 7.68 2kl7A12 ALA 12 HA 0.29 0.19 0.66 -0.75 4.34 4.73 2kl7A12 ALA 12 HB3 0.07 0.01 -0.05 -0.04 1.41 1.40 2kl7A12 CYS 13 H 0.11 0.17 -0.01 -0.55 8.50 8.23 2kl7A12 CYS 13 HA 0.07 0.14 0.74 -0.75 4.58 4.78 2kl7A12 CYS 13 HB2 0.02 0.00 -0.10 -0.04 2.97 2.86 2kl7A12 CYS 13 HB3 0.03 0.06 -0.12 -0.04 2.97 2.90 2kl7A12 LYS 14 H 0.03 0.16 0.12 -0.55 8.42 8.18 2kl7A12 LYS 14 HA 0.02 0.10 0.67 -0.75 4.32 4.35 2kl7A12 LYS 14 HB2 0.02 0.02 0.07 -0.04 1.87 1.94 2kl7A12 LYS 14 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 2kl7A12 LYS 14 HG2 0.01 0.03 -0.22 -0.04 1.46 1.24 2kl7A12 LYS 14 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2kl7A12 LYS 14 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 2kl7A12 LYS 14 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2kl7A12 LYS 14 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2kl7A12 LYS 14 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.89 2kl7A12 GLY 15 H 0.01 0.19 0.19 -0.55 8.43 8.28 2kl7A12 GLY 15 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 2kl7A12 GLY 15 HA3 0.00 0.11 0.63 -0.51 4.01 4.25 2kl7A12 GLU 16 H 0.01 0.24 -0.52 -0.55 8.60 7.78 2kl7A12 GLU 16 HA -0.01 0.04 0.78 -0.75 4.29 4.35 2kl7A12 GLU 16 HB2 -0.00 -0.09 -0.22 -0.04 2.09 1.73 2kl7A12 GLU 16 HB3 -0.03 0.15 -0.10 -0.04 1.99 1.96 2kl7A12 GLU 16 HG2 -0.01 -0.03 -0.22 -0.04 2.34 2.04 2kl7A12 GLU 16 HG3 -0.00 0.01 -0.57 -0.04 2.34 1.74 2kl7A12 MET 17 H -0.02 0.74 0.16 -0.55 8.47 8.79 2kl7A12 MET 17 HA 0.00 0.14 0.82 -0.75 4.52 4.73 2kl7A12 MET 17 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.02 2kl7A12 MET 17 HB3 -0.01 0.01 -0.03 -0.04 2.03 1.96 2kl7A12 MET 17 HG2 0.00 0.02 -0.09 -0.04 2.63 2.52 2kl7A12 MET 17 HG3 -0.01 -0.00 -0.21 -0.04 2.56 2.30 2kl7A12 MET 17 HE3 -0.01 0.03 -0.14 -0.04 2.10 1.93 2kl7A12 LYS 18 H 0.01 0.19 0.21 -0.55 8.42 8.28 2kl7A12 LYS 18 HA -0.06 0.23 0.91 -0.75 4.32 4.64 2kl7A12 LYS 18 HB2 0.10 -0.11 0.16 -0.04 1.87 1.98 2kl7A12 LYS 18 HB3 0.05 0.02 0.31 -0.04 1.79 2.13 2kl7A12 LYS 18 HG2 0.10 -0.05 -0.18 -0.04 1.46 1.30 2kl7A12 LYS 18 HG3 0.32 0.08 0.06 -0.04 1.46 1.88 2kl7A12 LYS 18 HD2 0.16 0.01 -0.04 -0.04 1.69 1.78 2kl7A12 LYS 18 HD3 0.08 -0.05 0.01 -0.04 1.68 1.68 2kl7A12 LYS 18 HE2 0.11 -0.06 -0.06 -0.04 2.99 2.94 2kl7A12 LYS 18 HE3 0.17 0.18 0.02 -0.04 2.99 3.32 2kl7A12 CYS 19 H -0.14 0.71 0.33 -0.55 8.50 8.85 2kl7A12 CYS 19 HA 0.00 0.25 0.91 -0.75 4.58 4.99 2kl7A12 CYS 19 HB2 -0.15 -0.06 0.03 -0.04 2.97 2.75 2kl7A12 CYS 19 HB3 -0.04 0.02 -0.13 -0.04 2.97 2.78 2kl7A12 ILE 20 H 0.06 0.65 0.35 -0.55 8.25 8.75 2kl7A12 ILE 20 HA 0.21 0.37 1.06 -0.75 4.18 5.05 2kl7A12 ILE 20 HB 0.08 0.04 0.08 -0.04 1.89 2.05 2kl7A12 ILE 20 HG12 0.02 0.01 0.00 -0.04 1.49 1.49 2kl7A12 ILE 20 HG13 -0.04 -0.04 -0.18 -0.04 1.21 0.91 2kl7A12 ILE 20 HG23 0.19 -0.02 -0.16 -0.04 0.93 0.89 2kl7A12 ILE 20 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.76 2kl7A12 ASN 21 H 0.08 0.33 0.27 -0.55 8.53 8.66 2kl7A12 ASN 21 HA -0.24 0.26 1.02 -0.75 4.76 5.05 2kl7A12 ASN 21 HB2 -0.18 -0.02 0.26 -0.04 2.88 2.91 2kl7A12 ASN 21 HB3 -0.85 0.18 0.09 -0.04 2.79 2.17 2kl7A12 ASN 21 HD21 -0.52 0.16 -0.00 -0.04 7.03 6.62 2kl7A12 ASN 21 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.67 2kl7A12 HIS 22 H 0.04 0.25 0.19 -0.55 8.41 8.34 2kl7A12 HIS 22 HA -0.00 0.16 0.37 -0.75 4.63 4.41 2kl7A12 HIS 22 HB2 -0.01 -0.00 0.08 -0.04 3.26 3.29 2kl7A12 HIS 22 HB3 -0.07 0.04 0.12 -0.04 3.20 3.24 2kl7A12 HIS 22 HD2 -0.02 0.02 -0.01 -0.04 6.97 6.92 2kl7A12 HIS 22 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2kl7A12 TYR 23 H 0.32 -0.02 -0.33 -0.55 8.29 7.70 2kl7A12 TYR 23 HA 0.02 0.18 0.67 -0.75 4.56 4.68 2kl7A12 TYR 23 HB2 -0.02 -0.09 0.06 -0.04 3.06 2.98 2kl7A12 TYR 23 HB3 0.01 0.05 0.04 -0.04 2.98 3.03 2kl7A12 TYR 23 HD2 -0.00 -0.07 0.02 -0.04 7.15 7.06 2kl7A12 TYR 23 HE2 -0.01 0.01 0.00 -0.04 6.85 6.81 2kl7A12 GLY 24 H 0.11 0.15 -0.20 -0.55 8.43 7.95 2kl7A12 GLY 24 HA2 0.06 0.09 0.25 -0.51 4.01 3.90 2kl7A12 GLY 24 HA3 0.07 0.21 0.84 -0.51 4.01 4.62 2kl7A12 GLY 25 H 0.12 -0.10 0.01 -0.55 8.43 7.91 2kl7A12 GLY 25 HA2 0.14 0.08 0.50 -0.51 4.01 4.21 2kl7A12 GLY 25 HA3 0.18 0.01 0.30 -0.51 4.01 3.99 2kl7A12 TYR 26 H 0.19 0.13 0.21 -0.55 8.29 8.27 2kl7A12 TYR 26 HA 0.05 0.20 0.90 -0.75 4.56 4.95 2kl7A12 TYR 26 HB2 0.03 0.08 -0.03 -0.04 3.06 3.10 2kl7A12 TYR 26 HB3 0.02 -0.06 0.15 -0.04 2.98 3.06 2kl7A12 TYR 26 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 2kl7A12 TYR 26 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 2kl7A12 LEU 27 H -0.28 0.61 0.34 -0.55 8.37 8.50 2kl7A12 LEU 27 HA -0.34 0.11 0.81 -0.75 4.35 4.18 2kl7A12 LEU 27 HB2 -0.28 0.09 0.07 -0.04 1.64 1.47 2kl7A12 LEU 27 HB3 -0.25 -0.03 0.02 -0.04 1.64 1.33 2kl7A12 LEU 27 HG -0.21 -0.06 -0.45 -0.04 1.64 0.87 2kl7A12 LEU 27 HD13 -0.64 -0.01 -0.11 -0.04 0.93 0.13 2kl7A12 LEU 27 HD23 -0.14 0.05 0.05 -0.04 0.89 0.80 2kl7A12 CYS 28 H -0.25 0.19 0.14 -0.55 8.50 8.02 2kl7A12 CYS 28 HA -0.19 0.37 1.07 -0.75 4.58 5.07 2kl7A12 CYS 28 HB2 -0.13 -0.04 0.07 -0.04 2.97 2.83 2kl7A12 CYS 28 HB3 -0.08 0.01 -0.07 -0.04 2.97 2.78 2kl7A12 LEU 29 H -0.09 0.53 0.23 -0.55 8.37 8.49 2kl7A12 LEU 29 HA -0.07 0.20 0.90 -0.75 4.35 4.62 2kl7A12 LEU 29 HB2 -0.05 -0.03 -0.02 -0.04 1.64 1.50 2kl7A12 LEU 29 HB3 -0.05 0.07 0.06 -0.04 1.64 1.68 2kl7A12 LEU 29 HG -0.12 -0.08 -0.24 -0.04 1.64 1.16 2kl7A12 LEU 29 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.70 2kl7A12 LEU 29 HD23 -0.09 0.04 -0.07 -0.04 0.89 0.73 2kl7A12 PRO 30 HA -0.02 0.10 0.50 -0.51 4.44 4.51 2kl7A12 PRO 30 HB2 -0.02 -0.04 0.08 -0.04 2.28 2.26 2kl7A12 PRO 30 HB3 -0.01 0.06 0.14 -0.04 2.02 2.16 2kl7A12 PRO 30 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 2kl7A12 PRO 30 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2kl7A12 PRO 30 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 2kl7A12 PRO 30 HD3 -0.04 0.18 0.25 -0.04 3.65 4.00 2kl7A12 ARG 31 H -0.01 0.31 0.27 -0.55 8.46 8.48 2kl7A12 ARG 31 HA -0.00 0.12 0.44 -0.75 4.34 4.14 2kl7A12 ARG 31 HB2 -0.00 0.02 -0.23 -0.04 1.90 1.65 2kl7A12 ARG 31 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 2kl7A12 ARG 31 HG2 0.00 0.02 0.11 -0.04 1.67 1.75 2kl7A12 ARG 31 HG3 0.00 0.01 -0.00 -0.04 1.67 1.64 2kl7A12 ARG 31 HD2 0.01 -0.05 -0.13 -0.04 3.22 3.00 2kl7A12 ARG 31 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2kl7A12 SER 32 H -0.01 -0.01 -0.73 -0.55 8.46 7.16 2kl7A12 SER 32 HA -0.00 0.08 0.36 -0.75 4.49 4.18 2kl7A12 SER 32 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2kl7A12 SER 32 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.89 2kl7A12 ALA 33 H -0.01 0.13 -0.40 -0.55 8.40 7.57 2kl7A12 ALA 33 HA -0.00 0.10 0.63 -0.75 4.34 4.31 2kl7A12 ALA 33 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 2kl7A12 ALA 34 H -0.00 0.13 0.12 -0.55 8.40 8.10 2kl7A12 ALA 34 HA 0.00 0.14 0.78 -0.75 4.34 4.51 2kl7A12 ALA 34 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2kl7A12 VAL 35 H 0.01 0.18 0.13 -0.55 8.24 8.02 2kl7A12 VAL 35 HA 0.05 0.12 0.52 -0.75 4.13 4.06 2kl7A12 VAL 35 HB 0.10 0.02 0.16 -0.04 2.12 2.37 2kl7A12 VAL 35 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 2kl7A12 VAL 35 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.92 2kl7A12 ILE 36 H -0.00 -0.07 -0.56 -0.55 8.25 7.07 2kl7A12 ILE 36 HA -0.06 0.16 0.51 -0.75 4.18 4.04 2kl7A12 ILE 36 HB -0.03 -0.10 0.16 -0.04 1.89 1.88 2kl7A12 ILE 36 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.40 2kl7A12 ILE 36 HG13 -0.01 -0.16 -0.06 -0.04 1.21 0.94 2kl7A12 ILE 36 HG23 -0.02 -0.01 -0.01 -0.04 0.93 0.86 2kl7A12 ILE 36 HD13 -0.02 0.02 -0.22 -0.04 0.88 0.61 2kl7A12 ASN 37 H -0.05 0.03 0.09 -0.55 8.53 8.06 2kl7A12 ASN 37 HA -0.06 0.12 0.26 -0.75 4.76 4.33 2kl7A12 ASN 37 HB2 -0.03 0.09 -0.03 -0.04 2.88 2.87 2kl7A12 ASN 37 HB3 -0.04 0.04 0.11 -0.04 2.79 2.86 2kl7A12 ASN 37 HD21 -0.04 0.04 0.09 -0.04 7.03 7.09 2kl7A12 ASN 37 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.67 2kl7A12 ASP 38 H -0.01 0.07 -0.06 -0.55 8.40 7.84 2kl7A12 ASP 38 HA -0.00 0.05 0.37 -0.75 4.63 4.29 2kl7A12 ASP 38 HB2 0.03 0.07 -0.14 -0.04 2.71 2.63 2kl7A12 ASP 38 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.62 2kl7A12 LEU 39 H -0.02 0.09 0.15 -0.55 8.37 8.03 2kl7A12 LEU 39 HA -0.06 0.11 0.36 -0.75 4.35 4.00 2kl7A12 LEU 39 HB2 -0.16 0.02 0.08 -0.04 1.64 1.55 2kl7A12 LEU 39 HB3 -0.31 -0.09 0.11 -0.04 1.64 1.31 2kl7A12 LEU 39 HG -0.11 -0.02 0.03 -0.04 1.64 1.50 2kl7A12 LEU 39 HD13 -0.07 0.02 -0.04 -0.04 0.93 0.80 2kl7A12 LEU 39 HD23 -0.04 0.01 0.05 -0.04 0.89 0.87 2kl7A12 HIS 40 H -0.15 0.12 0.11 -0.55 8.41 7.95 2kl7A12 HIS 40 HA 0.00 -0.01 0.27 -0.75 4.63 4.14 2kl7A12 HIS 40 HB2 0.00 0.28 0.00 -0.04 3.26 3.50 2kl7A12 HIS 40 HB3 0.00 -0.04 0.21 -0.04 3.20 3.34 2kl7A12 HIS 40 HD2 0.00 -0.00 0.03 -0.04 6.97 6.95 2kl7A12 HIS 40 HE1 0.00 0.00 -0.03 -0.04 7.75 7.68 2kl7A12 GLY 41 H 0.03 0.07 -0.43 -0.55 8.43 7.55 2kl7A12 GLY 41 HA2 0.04 0.06 0.54 -0.51 4.01 4.14 2kl7A12 GLY 41 HA3 0.02 0.06 0.29 -0.51 4.01 3.88 2kl7A12 GLU 42 H 0.04 0.27 0.16 -0.55 8.60 8.52 2kl7A12 GLU 42 HA 0.03 0.06 0.27 -0.75 4.29 3.89 2kl7A12 GLU 42 HB2 0.02 -0.15 0.15 -0.04 2.09 2.07 2kl7A12 GLU 42 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 2kl7A12 GLU 42 HG2 0.02 0.06 0.09 -0.04 2.34 2.47 2kl7A12 GLU 42 HG3 0.01 0.02 -0.20 -0.04 2.34 2.13 2kl7A12 GLY 43 H 0.01 -0.01 0.11 -0.55 8.43 7.99 2kl7A12 GLY 43 HA2 0.01 -0.07 0.32 -0.51 4.01 3.76 2kl7A12 GLY 43 HA3 0.01 0.17 0.56 -0.51 4.01 4.24 2kl7A12 PRO 44 HA 0.00 0.06 0.51 -0.51 4.44 4.51 2kl7A12 PRO 44 HB2 0.00 0.11 -0.04 -0.04 2.28 2.31 2kl7A12 PRO 44 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 2kl7A12 PRO 44 HG2 0.00 0.07 -0.01 -0.04 2.03 2.05 2kl7A12 PRO 44 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 2kl7A12 PRO 44 HD2 0.01 0.11 0.21 -0.04 3.68 3.96 2kl7A12 PRO 44 HD3 0.00 0.05 0.14 -0.04 3.65 3.80 2kl7A12 PRO 45 HA 0.00 0.11 0.30 -0.51 4.44 4.34 2kl7A12 PRO 45 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 2kl7A12 PRO 45 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2kl7A12 PRO 45 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2kl7A12 PRO 45 HG3 0.00 0.00 0.07 -0.04 2.03 2.06 2kl7A12 PRO 45 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 2kl7A12 PRO 45 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2kl7A12 PRO 46 HA 0.00 0.06 0.34 -0.51 4.44 4.33 2kl7A12 PRO 46 HB2 -0.00 -0.04 -0.08 -0.04 2.28 2.12 2kl7A12 PRO 46 HB3 0.00 0.00 0.00 -0.04 2.02 1.99 2kl7A12 PRO 46 HG2 0.00 -0.02 0.03 -0.04 2.03 2.01 2kl7A12 PRO 46 HG3 0.00 0.13 0.04 -0.04 2.03 2.16 2kl7A12 PRO 46 HD2 -0.00 0.02 0.13 -0.04 3.68 3.78 2kl7A12 PRO 46 HD3 0.00 0.25 0.11 -0.04 3.65 3.97 2kl7A12 PRO 47 HA 0.00 0.07 0.36 -0.51 4.44 4.36 2kl7A12 PRO 47 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 2kl7A12 PRO 47 HB3 0.00 0.01 0.11 -0.04 2.02 2.11 2kl7A12 PRO 47 HG2 0.00 -0.04 0.11 -0.04 2.03 2.07 2kl7A12 PRO 47 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2kl7A12 PRO 47 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2kl7A12 PRO 47 HD3 0.00 0.23 0.19 -0.04 3.65 4.02 2kl7A12 VAL 48 H 0.00 0.11 -0.19 -0.55 8.24 7.61 2kl7A12 VAL 48 HA 0.00 0.24 0.90 -0.75 4.13 4.52 2kl7A12 VAL 48 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 2kl7A12 VAL 48 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.90 2kl7A12 VAL 48 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.78 2kl7A12 PRO 49 HA -0.00 0.11 0.71 -0.51 4.44 4.75 2kl7A12 PRO 49 HB2 -0.02 -0.01 0.19 -0.04 2.28 2.40 2kl7A12 PRO 49 HB3 -0.01 0.05 -0.01 -0.04 2.02 2.02 2kl7A12 PRO 49 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 2kl7A12 PRO 49 HG3 -0.01 0.19 -0.04 -0.04 2.03 2.13 2kl7A12 PRO 49 HD2 -0.00 0.05 -0.01 -0.04 3.68 3.67 2kl7A12 PRO 49 HD3 -0.00 0.35 -0.23 -0.04 3.65 3.73 2kl7A12 PRO 50 HA -0.00 0.15 0.35 -0.51 4.44 4.42 2kl7A12 PRO 50 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2kl7A12 PRO 50 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 2kl7A12 PRO 50 HG2 0.02 -0.03 0.09 -0.04 2.03 2.07 2kl7A12 PRO 50 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2kl7A12 PRO 50 HD2 0.01 0.08 0.04 -0.04 3.68 3.77 2kl7A12 PRO 50 HD3 0.01 0.08 -0.57 -0.04 3.65 3.13 2kl7A12 ALA 51 H 0.02 0.12 0.04 -0.55 8.40 8.03 2kl7A12 ALA 51 HA 0.11 0.21 0.48 -0.75 4.34 4.38 2kl7A12 ALA 51 HB3 0.08 -0.00 0.05 -0.04 1.41 1.49 2kl7A12 GLN 52 H -0.01 0.02 -0.37 -0.55 8.47 7.57 2kl7A12 GLN 52 HA 0.05 0.00 0.37 -0.75 4.36 4.02 2kl7A12 GLN 52 HB2 -0.01 -0.01 -0.00 -0.04 2.15 2.09 2kl7A12 GLN 52 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 2kl7A12 GLN 52 HG2 -0.04 0.01 -0.18 -0.04 2.40 2.15 2kl7A12 GLN 52 HG3 -0.08 -0.00 0.04 -0.04 2.39 2.32 2kl7A12 GLN 52 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2kl7A12 GLN 52 HE22 -0.01 0.05 0.01 -0.04 7.69 7.71 2kl7A12 HIS 53 H 0.15 0.14 0.30 -0.55 8.41 8.45 2kl7A12 HIS 53 HA 0.01 0.33 0.79 -0.75 4.63 5.01 2kl7A12 HIS 53 HB2 0.02 -0.04 0.15 -0.04 3.26 3.35 2kl7A12 HIS 53 HB3 0.02 -0.10 0.12 -0.04 3.20 3.19 2kl7A12 HIS 53 HD2 0.01 0.01 0.08 -0.04 6.97 7.02 2kl7A12 HIS 53 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 2kl7A12 PRO 54 HA 0.04 -0.02 0.28 -0.51 4.44 4.22 2kl7A12 PRO 54 HB2 0.03 -0.05 -0.08 -0.04 2.28 2.14 2kl7A12 PRO 54 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 2kl7A12 PRO 54 HG2 0.06 -0.12 0.07 -0.04 2.03 2.00 2kl7A12 PRO 54 HG3 0.04 0.29 0.22 -0.04 2.03 2.54 2kl7A12 PRO 54 HD2 0.18 0.03 0.19 -0.04 3.68 4.04 2kl7A12 PRO 54 HD3 0.03 0.60 -0.07 -0.04 3.65 4.17 2kl7A12 ASN 55 H 0.09 0.04 -0.32 -0.55 8.53 7.80 2kl7A12 ASN 55 HA 0.05 -0.03 0.31 -0.75 4.76 4.33 2kl7A12 ASN 55 HB2 0.05 0.18 0.11 -0.04 2.88 3.18 2kl7A12 ASN 55 HB3 0.05 0.02 0.20 -0.04 2.79 3.02 2kl7A12 ASN 55 HD21 0.06 -0.06 0.01 -0.04 7.03 7.00 2kl7A12 ASN 55 HD22 0.05 0.01 -0.02 -0.04 7.74 7.73 2kl7A12 PRO 56 HA 0.01 0.12 0.37 -0.51 4.44 4.43 2kl7A12 PRO 56 HB2 -0.00 -0.01 -0.08 -0.04 2.28 2.14 2kl7A12 PRO 56 HB3 0.01 0.02 -0.02 -0.04 2.02 1.98 2kl7A12 PRO 56 HG2 0.01 0.01 -0.12 -0.04 2.03 1.88 2kl7A12 PRO 56 HG3 0.02 0.05 -0.11 -0.04 2.03 1.95 2kl7A12 PRO 56 HD2 0.03 0.06 0.10 -0.04 3.68 3.83 2kl7A12 PRO 56 HD3 0.04 0.09 -0.03 -0.04 3.65 3.72 2kl7A12 CYS 57 H 0.02 -0.00 -0.45 -0.55 8.50 7.52 2kl7A12 CYS 57 HA -0.04 0.08 0.39 -0.75 4.58 4.25 2kl7A12 CYS 57 HB2 0.05 0.11 -0.27 -0.04 2.97 2.81 2kl7A12 CYS 57 HB3 -0.07 -0.01 -0.09 -0.04 2.97 2.76 2kl7A12 PRO 58 HA 0.01 0.07 0.35 -0.51 4.44 4.36 2kl7A12 PRO 58 HB2 -0.09 -0.02 -0.09 -0.04 2.28 2.04 2kl7A12 PRO 58 HB3 -0.02 0.03 0.03 -0.04 2.02 2.02 2kl7A12 PRO 58 HG2 -0.28 -0.00 -0.00 -0.04 2.03 1.70 2kl7A12 PRO 58 HG3 -0.10 0.04 0.05 -0.04 2.03 1.98 2kl7A12 PRO 58 HD2 -0.22 0.04 0.07 -0.04 3.68 3.53 2kl7A12 PRO 58 HD3 -0.10 0.15 0.12 -0.04 3.65 3.78 2kl7A12 PRO 59 HA 0.07 0.08 0.40 -0.51 4.44 4.48 2kl7A12 PRO 59 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 2kl7A12 PRO 59 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 2kl7A12 PRO 59 HG2 0.05 -0.01 0.10 -0.04 2.03 2.13 2kl7A12 PRO 59 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 2kl7A12 PRO 59 HD2 0.03 0.03 0.20 -0.04 3.68 3.90 2kl7A12 PRO 59 HD3 0.03 0.20 0.17 -0.04 3.65 4.01 2kl7A12 GLY 60 H 0.06 0.18 0.20 -0.55 8.43 8.33 2kl7A12 GLY 60 HA2 0.00 -0.04 0.35 -0.51 4.01 3.81 2kl7A12 GLY 60 HA3 -0.04 0.16 0.84 -0.51 4.01 4.46 2kl7A12 TYR 61 H 0.18 0.38 0.02 -0.55 8.29 8.32 2kl7A12 TYR 61 HA -0.02 0.12 0.79 -0.75 4.56 4.69 2kl7A12 TYR 61 HB2 -0.02 0.17 -0.17 -0.04 3.06 2.99 2kl7A12 TYR 61 HB3 -0.03 -0.04 -0.23 -0.04 2.98 2.63 2kl7A12 TYR 61 HD2 -0.02 0.09 -0.52 -0.04 7.15 6.67 2kl7A12 TYR 61 HE2 -0.02 -0.03 -0.20 -0.04 6.85 6.56 2kl7A12 GLU 62 H 0.02 0.76 0.32 -0.55 8.60 9.16 2kl7A12 GLU 62 HA 0.01 0.19 0.93 -0.75 4.29 4.67 2kl7A12 GLU 62 HB2 -0.07 0.08 0.09 -0.04 2.09 2.15 2kl7A12 GLU 62 HB3 -0.03 -0.05 -0.07 -0.04 1.99 1.80 2kl7A12 GLU 62 HG2 -0.20 0.06 0.06 -0.04 2.34 2.22 2kl7A12 GLU 62 HG3 -0.10 -0.03 -0.23 -0.04 2.34 1.95 2kl7A12 PRO 63 HA -0.02 0.21 0.75 -0.51 4.44 4.87 2kl7A12 PRO 63 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 2kl7A12 PRO 63 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.02 2kl7A12 PRO 63 HG2 -0.29 0.07 0.15 -0.04 2.03 1.92 2kl7A12 PRO 63 HG3 0.02 -0.03 0.11 -0.04 2.03 2.09 2kl7A12 PRO 63 HD2 -0.11 0.12 0.26 -0.04 3.68 3.90 2kl7A12 PRO 63 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 2kl7A12 ASP 64 H -0.01 0.56 0.33 -0.55 8.40 8.73 2kl7A12 ASP 64 HA -0.04 0.09 0.57 -0.75 4.63 4.49 2kl7A12 ASP 64 HB2 0.01 0.02 0.04 -0.04 2.71 2.75 2kl7A12 ASP 64 HB3 0.03 -0.03 0.21 -0.04 2.70 2.87 2kl7A12 ASP 65 H -0.04 0.23 0.17 -0.55 8.40 8.21 2kl7A12 ASP 65 HA 0.03 0.08 0.68 -0.75 4.63 4.67 2kl7A12 ASP 65 HB2 0.03 -0.02 0.20 -0.04 2.71 2.87 2kl7A12 ASP 65 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 2kl7A12 GLN 66 H 0.02 0.26 0.19 -0.55 8.47 8.40 2kl7A12 GLN 66 HA 0.01 0.18 0.92 -0.75 4.36 4.72 2kl7A12 GLN 66 HB2 0.01 -0.01 -0.07 -0.04 2.15 2.04 2kl7A12 GLN 66 HB3 0.02 0.03 -0.18 -0.04 2.02 1.85 2kl7A12 GLN 66 HG2 0.02 0.09 0.08 -0.04 2.40 2.56 2kl7A12 GLN 66 HG3 0.02 -0.05 -0.11 -0.04 2.39 2.20 2kl7A12 GLN 66 HE21 0.02 0.03 -0.13 -0.04 6.97 6.85 2kl7A12 GLN 66 HE22 0.03 -0.03 -0.16 -0.04 7.69 7.49 2kl7A12 ASP 67 H 0.01 0.18 0.06 -0.55 8.40 8.11 2kl7A12 ASP 67 HA 0.01 0.15 0.76 -0.75 4.63 4.80 2kl7A12 ASP 67 HB2 0.01 0.00 0.17 -0.04 2.71 2.85 2kl7A12 ASP 67 HB3 0.01 0.04 0.01 -0.04 2.70 2.72 2kl7A12 SER 68 H 0.01 0.26 0.12 -0.55 8.46 8.31 2kl7A12 SER 68 HA 0.01 0.04 0.62 -0.75 4.49 4.40 2kl7A12 SER 68 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2kl7A12 SER 68 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 2kl7A12 CYS 69 H 0.01 0.11 0.23 -0.55 8.50 8.30 2kl7A12 CYS 69 HA 0.01 0.19 0.72 -0.75 4.58 4.74 2kl7A12 CYS 69 HB2 0.00 -0.00 0.10 -0.04 2.97 3.02 2kl7A12 CYS 69 HB3 0.00 0.01 0.09 -0.04 2.97 3.04 2kl7A12 VAL 70 H 0.00 -0.03 0.03 -0.55 8.24 7.70 2kl7A12 VAL 70 HA 0.00 0.21 0.79 -0.75 4.13 4.38 2kl7A12 VAL 70 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 2kl7A12 VAL 70 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 2kl7A12 VAL 70 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.83 2kl7A12 ASP 71 H 0.00 0.17 0.04 -0.55 8.40 8.07 2kl7A12 ASP 71 HA 0.01 0.27 0.67 -0.75 4.63 4.82 2kl7A12 ASP 71 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2kl7A12 ASP 71 HB3 0.00 0.02 0.06 -0.04 2.70 2.74