============================================================================= 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 -4.105 -7.341 -8.827 -99.200 -91.000 TYR 23 0.840 -13.575 -5.646 -4.292 -99.200 -91.000 TYR 26 0.840 -6.564 5.167 -0.938 -99.200 -91.000 HIS 40 0.900 5.586 -17.378 2.365 -99.200 -91.000 HIS 53 0.900 6.693 -3.971 -3.032 -99.200 -91.000 TYR 61 0.840 -7.483 -4.382 1.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl7A7 SER 1 HA 0.01 -0.07 0.21 -0.75 4.49 3.89 2kl7A7 SER 1 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 2kl7A7 SER 1 HB3 0.01 -0.03 0.01 -0.04 3.93 3.88 2kl7A7 ASP 2 H 0.00 0.17 0.12 -0.55 8.40 8.15 2kl7A7 ASP 2 HA 0.00 0.15 0.88 -0.75 4.63 4.91 2kl7A7 ASP 2 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.64 2kl7A7 ASP 2 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73 2kl7A7 VAL 3 H 0.00 0.12 0.15 -0.55 8.24 7.96 2kl7A7 VAL 3 HA 0.00 0.15 0.68 -0.75 4.13 4.21 2kl7A7 VAL 3 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 2kl7A7 VAL 3 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 2kl7A7 VAL 3 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 2kl7A7 ASN 4 H 0.00 0.24 0.20 -0.55 8.53 8.43 2kl7A7 ASN 4 HA 0.00 0.08 0.80 -0.75 4.76 4.88 2kl7A7 ASN 4 HB2 0.00 -0.01 0.06 -0.04 2.88 2.88 2kl7A7 ASN 4 HB3 -0.00 0.06 -0.18 -0.04 2.79 2.63 2kl7A7 ASN 4 HD21 0.00 0.27 -0.19 -0.04 7.03 7.07 2kl7A7 ASN 4 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2kl7A7 GLU 5 H 0.00 0.09 0.08 -0.55 8.60 8.23 2kl7A7 GLU 5 HA 0.00 0.25 0.81 -0.75 4.29 4.61 2kl7A7 GLU 5 HB2 0.00 -0.08 0.13 -0.04 2.09 2.11 2kl7A7 GLU 5 HB3 0.00 -0.05 0.24 -0.04 1.99 2.15 2kl7A7 GLU 5 HG2 0.00 0.08 -0.01 -0.04 2.34 2.37 2kl7A7 GLU 5 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.27 2kl7A7 CYS 6 H 0.00 0.15 0.18 -0.55 8.50 8.29 2kl7A7 CYS 6 HA 0.01 0.20 0.49 -0.75 4.58 4.53 2kl7A7 CYS 6 HB2 0.00 0.11 0.21 -0.04 2.97 3.25 2kl7A7 CYS 6 HB3 0.00 -0.02 0.13 -0.04 2.97 3.05 2kl7A7 LEU 7 H 0.00 -0.02 -0.17 -0.55 8.37 7.64 2kl7A7 LEU 7 HA -0.00 0.12 0.41 -0.75 4.35 4.12 2kl7A7 LEU 7 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 2kl7A7 LEU 7 HB3 -0.00 -0.06 0.09 -0.04 1.64 1.62 2kl7A7 LEU 7 HG -0.00 0.07 -0.32 -0.04 1.64 1.35 2kl7A7 LEU 7 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2kl7A7 LEU 7 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 2kl7A7 THR 8 H 0.00 0.08 -0.95 -0.55 8.28 6.86 2kl7A7 THR 8 HA -0.00 -0.00 0.21 -0.75 4.39 3.84 2kl7A7 THR 8 HB -0.00 -0.00 0.03 -0.04 4.32 4.30 2kl7A7 THR 8 HG23 0.00 0.02 -0.18 -0.04 1.22 1.02 2kl7A7 ILE 9 H -0.01 0.06 0.11 -0.55 8.25 7.85 2kl7A7 ILE 9 HA -0.01 0.17 0.43 -0.75 4.18 4.01 2kl7A7 ILE 9 HB -0.03 -0.04 0.09 -0.04 1.89 1.87 2kl7A7 ILE 9 HG12 -0.02 -0.07 0.06 -0.04 1.49 1.43 2kl7A7 ILE 9 HG13 -0.02 0.01 0.01 -0.04 1.21 1.17 2kl7A7 ILE 9 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.69 2kl7A7 ILE 9 HD13 -0.02 0.02 -0.03 -0.04 0.88 0.82 2kl7A7 PRO 10 HA 0.00 0.04 0.38 -0.51 4.44 4.35 2kl7A7 PRO 10 HB2 -0.00 0.05 0.22 -0.04 2.28 2.51 2kl7A7 PRO 10 HB3 -0.00 0.03 0.13 -0.04 2.02 2.14 2kl7A7 PRO 10 HG2 -0.02 0.02 0.10 -0.04 2.03 2.08 2kl7A7 PRO 10 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2kl7A7 PRO 10 HD2 -0.02 0.04 0.18 -0.04 3.68 3.84 2kl7A7 PRO 10 HD3 -0.01 0.24 0.21 -0.04 3.65 4.04 2kl7A7 GLU 11 H -0.01 0.61 0.34 -0.55 8.60 9.00 2kl7A7 GLU 11 HA -0.12 0.13 0.56 -0.75 4.29 4.10 2kl7A7 GLU 11 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 2kl7A7 GLU 11 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.01 2kl7A7 GLU 11 HG2 -0.12 0.01 -0.06 -0.04 2.34 2.12 2kl7A7 GLU 11 HG3 -0.05 0.02 -0.14 -0.04 2.34 2.13 2kl7A7 ALA 12 H 0.04 0.04 -0.34 -0.55 8.40 7.59 2kl7A7 ALA 12 HA 0.16 0.19 0.87 -0.75 4.34 4.81 2kl7A7 ALA 12 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 2kl7A7 CYS 13 H 0.07 0.15 -0.01 -0.55 8.50 8.16 2kl7A7 CYS 13 HA 0.06 0.14 0.61 -0.75 4.58 4.64 2kl7A7 CYS 13 HB2 0.01 -0.03 -0.10 -0.04 2.97 2.80 2kl7A7 CYS 13 HB3 0.02 0.06 -0.13 -0.04 2.97 2.88 2kl7A7 LYS 14 H 0.02 0.15 0.13 -0.55 8.42 8.17 2kl7A7 LYS 14 HA 0.01 0.09 0.51 -0.75 4.32 4.19 2kl7A7 LYS 14 HB2 0.01 0.05 0.09 -0.04 1.87 1.99 2kl7A7 LYS 14 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2kl7A7 LYS 14 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.23 2kl7A7 LYS 14 HG3 0.01 -0.00 0.05 -0.04 1.46 1.48 2kl7A7 LYS 14 HD2 0.01 0.07 -0.00 -0.04 1.69 1.72 2kl7A7 LYS 14 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2kl7A7 LYS 14 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.87 2kl7A7 LYS 14 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2kl7A7 GLY 15 H 0.01 0.19 0.20 -0.55 8.43 8.28 2kl7A7 GLY 15 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 2kl7A7 GLY 15 HA3 0.00 0.10 0.56 -0.51 4.01 4.16 2kl7A7 GLU 16 H 0.00 0.34 -0.41 -0.55 8.60 7.99 2kl7A7 GLU 16 HA -0.01 0.02 0.83 -0.75 4.29 4.37 2kl7A7 GLU 16 HB2 -0.01 -0.07 -0.30 -0.04 2.09 1.67 2kl7A7 GLU 16 HB3 -0.03 0.03 -0.17 -0.04 1.99 1.77 2kl7A7 GLU 16 HG2 -0.02 -0.09 -0.35 -0.04 2.34 1.85 2kl7A7 GLU 16 HG3 -0.01 0.04 -0.62 -0.04 2.34 1.72 2kl7A7 MET 17 H -0.02 0.76 0.25 -0.55 8.47 8.91 2kl7A7 MET 17 HA 0.00 0.15 0.94 -0.75 4.52 4.86 2kl7A7 MET 17 HB2 -0.01 0.01 0.07 -0.04 2.15 2.17 2kl7A7 MET 17 HB3 0.01 0.02 0.02 -0.04 2.03 2.03 2kl7A7 MET 17 HG2 0.01 0.02 0.00 -0.04 2.63 2.62 2kl7A7 MET 17 HG3 -0.00 -0.00 -0.11 -0.04 2.56 2.40 2kl7A7 MET 17 HE3 0.00 0.02 0.03 -0.04 2.10 2.11 2kl7A7 LYS 18 H 0.01 0.21 0.25 -0.55 8.42 8.34 2kl7A7 LYS 18 HA -0.10 0.23 0.86 -0.75 4.32 4.55 2kl7A7 LYS 18 HB2 0.08 -0.12 0.18 -0.04 1.87 1.97 2kl7A7 LYS 18 HB3 0.05 0.11 0.27 -0.04 1.79 2.18 2kl7A7 LYS 18 HG2 0.09 -0.07 -0.23 -0.04 1.46 1.20 2kl7A7 LYS 18 HG3 0.29 0.11 0.07 -0.04 1.46 1.89 2kl7A7 LYS 18 HD2 0.15 0.04 -0.25 -0.04 1.69 1.58 2kl7A7 LYS 18 HD3 0.08 -0.07 -0.10 -0.04 1.68 1.55 2kl7A7 LYS 18 HE2 0.15 -0.05 -0.07 -0.04 2.99 2.98 2kl7A7 LYS 18 HE3 0.21 0.13 0.01 -0.04 2.99 3.30 2kl7A7 CYS 19 H -0.19 0.80 0.32 -0.55 8.50 8.89 2kl7A7 CYS 19 HA -0.00 0.16 0.88 -0.75 4.58 4.86 2kl7A7 CYS 19 HB2 -0.19 -0.07 0.04 -0.04 2.97 2.71 2kl7A7 CYS 19 HB3 -0.05 0.02 -0.17 -0.04 2.97 2.74 2kl7A7 ILE 20 H 0.05 0.55 0.32 -0.55 8.25 8.62 2kl7A7 ILE 20 HA 0.23 0.43 1.01 -0.75 4.18 5.10 2kl7A7 ILE 20 HB 0.10 0.03 0.10 -0.04 1.89 2.08 2kl7A7 ILE 20 HG12 0.04 -0.03 0.01 -0.04 1.49 1.47 2kl7A7 ILE 20 HG13 -0.01 -0.03 -0.19 -0.04 1.21 0.95 2kl7A7 ILE 20 HG23 0.21 -0.02 -0.12 -0.04 0.93 0.97 2kl7A7 ILE 20 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 2kl7A7 ASN 21 H 0.13 0.33 0.27 -0.55 8.53 8.71 2kl7A7 ASN 21 HA -0.06 0.21 0.87 -0.75 4.76 5.03 2kl7A7 ASN 21 HB2 -0.04 -0.08 0.26 -0.04 2.88 2.99 2kl7A7 ASN 21 HB3 -0.16 0.21 0.26 -0.04 2.79 3.06 2kl7A7 ASN 21 HD21 -0.89 0.42 -0.05 -0.04 7.03 6.47 2kl7A7 ASN 21 HD22 -0.41 -0.06 -0.02 -0.04 7.74 7.20 2kl7A7 HIS 22 H 0.04 0.22 0.17 -0.55 8.41 8.29 2kl7A7 HIS 22 HA 0.02 0.13 0.40 -0.75 4.63 4.42 2kl7A7 HIS 22 HB2 0.01 -0.01 0.09 -0.04 3.26 3.32 2kl7A7 HIS 22 HB3 0.01 0.05 0.08 -0.04 3.20 3.30 2kl7A7 HIS 22 HD2 0.00 0.03 0.03 -0.04 6.97 6.98 2kl7A7 HIS 22 HE1 -0.02 0.03 0.00 -0.04 7.75 7.72 2kl7A7 TYR 23 H 0.16 0.01 -0.33 -0.55 8.29 7.58 2kl7A7 TYR 23 HA 0.01 0.12 0.50 -0.75 4.56 4.43 2kl7A7 TYR 23 HB2 -0.04 0.02 0.09 -0.04 3.06 3.09 2kl7A7 TYR 23 HB3 -0.07 -0.08 0.07 -0.04 2.98 2.86 2kl7A7 TYR 23 HD2 -0.01 -0.03 -0.01 -0.04 7.15 7.06 2kl7A7 TYR 23 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 2kl7A7 GLY 24 H 0.05 0.25 -0.20 -0.55 8.43 7.98 2kl7A7 GLY 24 HA2 -0.02 0.07 0.26 -0.51 4.01 3.81 2kl7A7 GLY 24 HA3 -0.16 0.19 0.84 -0.51 4.01 4.38 2kl7A7 GLY 25 H 0.15 -0.08 0.00 -0.55 8.43 7.96 2kl7A7 GLY 25 HA2 0.20 0.08 0.45 -0.51 4.01 4.23 2kl7A7 GLY 25 HA3 0.46 0.02 0.28 -0.51 4.01 4.26 2kl7A7 TYR 26 H 0.21 0.14 0.21 -0.55 8.29 8.31 2kl7A7 TYR 26 HA 0.04 0.23 1.01 -0.75 4.56 5.09 2kl7A7 TYR 26 HB2 0.02 0.06 -0.05 -0.04 3.06 3.05 2kl7A7 TYR 26 HB3 0.01 -0.05 0.14 -0.04 2.98 3.04 2kl7A7 TYR 26 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.01 2kl7A7 TYR 26 HE2 -0.01 0.12 -0.02 -0.04 6.85 6.90 2kl7A7 LEU 27 H -0.39 0.58 0.34 -0.55 8.37 8.36 2kl7A7 LEU 27 HA -0.36 0.12 0.78 -0.75 4.35 4.14 2kl7A7 LEU 27 HB2 -0.35 0.02 0.04 -0.04 1.64 1.31 2kl7A7 LEU 27 HB3 -0.27 -0.01 0.05 -0.04 1.64 1.36 2kl7A7 LEU 27 HG -0.47 -0.05 -0.48 -0.04 1.64 0.60 2kl7A7 LEU 27 HD13 -0.68 -0.01 -0.10 -0.04 0.93 0.10 2kl7A7 LEU 27 HD23 -0.18 0.04 0.08 -0.04 0.89 0.79 2kl7A7 CYS 28 H -0.24 0.21 0.17 -0.55 8.50 8.08 2kl7A7 CYS 28 HA -0.19 0.37 0.97 -0.75 4.58 4.98 2kl7A7 CYS 28 HB2 -0.12 -0.03 0.04 -0.04 2.97 2.83 2kl7A7 CYS 28 HB3 -0.08 -0.01 -0.09 -0.04 2.97 2.76 2kl7A7 LEU 29 H -0.08 0.58 0.26 -0.55 8.37 8.59 2kl7A7 LEU 29 HA -0.06 0.22 0.93 -0.75 4.35 4.69 2kl7A7 LEU 29 HB2 -0.05 -0.05 0.01 -0.04 1.64 1.52 2kl7A7 LEU 29 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.64 2kl7A7 LEU 29 HG -0.10 -0.09 -0.32 -0.04 1.64 1.10 2kl7A7 LEU 29 HD13 -0.04 0.00 -0.25 -0.04 0.93 0.60 2kl7A7 LEU 29 HD23 -0.07 0.05 -0.02 -0.04 0.89 0.81 2kl7A7 PRO 30 HA -0.02 0.12 0.47 -0.51 4.44 4.51 2kl7A7 PRO 30 HB2 -0.01 -0.07 0.08 -0.04 2.28 2.24 2kl7A7 PRO 30 HB3 -0.01 0.06 0.16 -0.04 2.02 2.19 2kl7A7 PRO 30 HG2 -0.02 0.03 0.14 -0.04 2.03 2.14 2kl7A7 PRO 30 HG3 -0.02 0.06 0.12 -0.04 2.03 2.15 2kl7A7 PRO 30 HD2 -0.03 0.11 0.27 -0.04 3.68 3.98 2kl7A7 PRO 30 HD3 -0.03 0.16 0.19 -0.04 3.65 3.94 2kl7A7 ARG 31 H -0.01 0.68 0.42 -0.55 8.46 9.00 2kl7A7 ARG 31 HA -0.01 0.13 0.29 -0.75 4.34 4.00 2kl7A7 ARG 31 HB2 -0.00 -0.08 -0.46 -0.04 1.90 1.32 2kl7A7 ARG 31 HB3 -0.00 0.04 -0.17 -0.04 1.80 1.62 2kl7A7 ARG 31 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.61 2kl7A7 ARG 31 HG3 -0.00 -0.01 -0.09 -0.04 1.67 1.52 2kl7A7 ARG 31 HD2 0.00 0.06 -0.13 -0.04 3.22 3.12 2kl7A7 ARG 31 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2kl7A7 SER 32 H -0.01 0.02 -0.51 -0.55 8.46 7.42 2kl7A7 SER 32 HA -0.00 0.04 0.35 -0.75 4.49 4.12 2kl7A7 SER 32 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2kl7A7 SER 32 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 2kl7A7 ALA 33 H -0.01 0.24 -0.40 -0.55 8.40 7.69 2kl7A7 ALA 33 HA -0.00 0.16 0.82 -0.75 4.34 4.56 2kl7A7 ALA 33 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.35 2kl7A7 ALA 34 H -0.01 0.29 0.03 -0.55 8.40 8.16 2kl7A7 ALA 34 HA -0.00 0.12 0.87 -0.75 4.34 4.58 2kl7A7 ALA 34 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.39 2kl7A7 VAL 35 H -0.01 0.16 0.14 -0.55 8.24 7.98 2kl7A7 VAL 35 HA -0.03 0.05 0.34 -0.75 4.13 3.74 2kl7A7 VAL 35 HB -0.07 0.07 0.20 -0.04 2.12 2.27 2kl7A7 VAL 35 HG13 -0.11 -0.01 0.05 -0.04 0.97 0.86 2kl7A7 VAL 35 HG23 -0.04 0.00 -0.21 -0.04 0.95 0.66 2kl7A7 ILE 36 H -0.01 -0.02 -0.72 -0.55 8.25 6.95 2kl7A7 ILE 36 HA -0.01 0.19 0.62 -0.75 4.18 4.22 2kl7A7 ILE 36 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 2kl7A7 ILE 36 HG12 -0.00 0.02 -0.00 -0.04 1.49 1.46 2kl7A7 ILE 36 HG13 -0.00 -0.11 -0.26 -0.04 1.21 0.80 2kl7A7 ILE 36 HG23 -0.01 0.09 0.03 -0.04 0.93 1.00 2kl7A7 ILE 36 HD13 0.00 0.01 -0.25 -0.04 0.88 0.60 2kl7A7 ASN 37 H -0.00 0.06 -0.36 -0.55 8.53 7.68 2kl7A7 ASN 37 HA 0.00 0.14 0.68 -0.75 4.76 4.83 2kl7A7 ASN 37 HB2 0.01 0.04 -0.12 -0.04 2.88 2.77 2kl7A7 ASN 37 HB3 0.01 0.07 -0.20 -0.04 2.79 2.62 2kl7A7 ASN 37 HD21 0.01 0.02 -0.13 -0.04 7.03 6.89 2kl7A7 ASN 37 HD22 0.01 0.02 -0.14 -0.04 7.74 7.59 2kl7A7 ASP 38 H 0.01 0.19 0.03 -0.55 8.40 8.09 2kl7A7 ASP 38 HA 0.03 0.19 0.84 -0.75 4.63 4.93 2kl7A7 ASP 38 HB2 0.01 0.02 -0.07 -0.04 2.71 2.64 2kl7A7 ASP 38 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 2kl7A7 LEU 39 H 0.05 0.25 0.08 -0.55 8.37 8.21 2kl7A7 LEU 39 HA 0.04 0.13 0.63 -0.75 4.35 4.40 2kl7A7 LEU 39 HB2 0.06 0.12 0.06 -0.04 1.64 1.83 2kl7A7 LEU 39 HB3 0.07 -0.07 0.09 -0.04 1.64 1.69 2kl7A7 LEU 39 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 2kl7A7 LEU 39 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 2kl7A7 LEU 39 HD23 0.03 0.02 -0.24 -0.04 0.89 0.66 2kl7A7 HIS 40 H 0.09 0.15 0.10 -0.55 8.41 8.20 2kl7A7 HIS 40 HA 0.01 0.01 0.32 -0.75 4.63 4.22 2kl7A7 HIS 40 HB2 0.01 -0.03 -0.11 -0.04 3.26 3.09 2kl7A7 HIS 40 HB3 0.01 0.24 -0.12 -0.04 3.20 3.29 2kl7A7 HIS 40 HD2 0.01 -0.03 0.08 -0.04 6.97 6.98 2kl7A7 HIS 40 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2kl7A7 GLY 41 H 0.02 0.11 -1.07 -0.55 8.43 6.94 2kl7A7 GLY 41 HA2 -0.09 0.13 0.39 -0.51 4.01 3.93 2kl7A7 GLY 41 HA3 -0.02 0.02 0.23 -0.51 4.01 3.72 2kl7A7 GLU 42 H -0.20 0.66 -0.13 -0.55 8.60 8.38 2kl7A7 GLU 42 HA -0.05 0.11 0.85 -0.75 4.29 4.45 2kl7A7 GLU 42 HB2 -0.04 -0.04 -0.21 -0.04 2.09 1.75 2kl7A7 GLU 42 HB3 -0.08 0.04 0.03 -0.04 1.99 1.94 2kl7A7 GLU 42 HG2 -0.04 0.02 -0.22 -0.04 2.34 2.06 2kl7A7 GLU 42 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.21 2kl7A7 GLY 43 H -0.04 0.14 0.02 -0.55 8.43 8.01 2kl7A7 GLY 43 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.73 2kl7A7 GLY 43 HA3 -0.04 0.13 0.56 -0.51 4.01 4.15 2kl7A7 PRO 44 HA -0.02 0.09 0.48 -0.51 4.44 4.48 2kl7A7 PRO 44 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 2kl7A7 PRO 44 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 2kl7A7 PRO 44 HG2 -0.02 0.05 0.17 -0.04 2.03 2.19 2kl7A7 PRO 44 HG3 -0.01 -0.03 0.11 -0.04 2.03 2.05 2kl7A7 PRO 44 HD2 -0.04 0.31 0.34 -0.04 3.68 4.24 2kl7A7 PRO 44 HD3 -0.02 0.01 0.20 -0.04 3.65 3.80 2kl7A7 PRO 45 HA -0.04 0.14 0.57 -0.51 4.44 4.61 2kl7A7 PRO 45 HB2 0.00 0.10 -0.04 -0.04 2.28 2.30 2kl7A7 PRO 45 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 2kl7A7 PRO 45 HG2 -0.00 0.02 -0.05 -0.04 2.03 1.95 2kl7A7 PRO 45 HG3 -0.01 0.00 0.01 -0.04 2.03 1.99 2kl7A7 PRO 45 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.82 2kl7A7 PRO 45 HD3 -0.02 0.41 0.36 -0.04 3.65 4.36 2kl7A7 PRO 46 HA 0.03 0.08 0.45 -0.51 4.44 4.49 2kl7A7 PRO 46 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 2kl7A7 PRO 46 HB3 0.05 0.01 0.10 -0.04 2.02 2.13 2kl7A7 PRO 46 HG2 0.05 0.02 -0.04 -0.04 2.03 2.02 2kl7A7 PRO 46 HG3 0.09 0.03 0.06 -0.04 2.03 2.16 2kl7A7 PRO 46 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 2kl7A7 PRO 46 HD3 0.09 0.16 0.14 -0.04 3.65 4.00 2kl7A7 PRO 47 HA 0.01 0.09 0.35 -0.51 4.44 4.38 2kl7A7 PRO 47 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 2kl7A7 PRO 47 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2kl7A7 PRO 47 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 2kl7A7 PRO 47 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2kl7A7 PRO 47 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 2kl7A7 PRO 47 HD3 0.01 0.18 0.18 -0.04 3.65 3.99 2kl7A7 VAL 48 H 0.02 0.07 -0.37 -0.55 8.24 7.40 2kl7A7 VAL 48 HA 0.02 0.24 0.85 -0.75 4.13 4.48 2kl7A7 VAL 48 HB 0.02 -0.04 0.08 -0.04 2.12 2.13 2kl7A7 VAL 48 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.76 2kl7A7 VAL 48 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 2kl7A7 PRO 49 HA 0.04 0.12 0.55 -0.51 4.44 4.63 2kl7A7 PRO 49 HB2 0.03 -0.04 0.05 -0.04 2.28 2.28 2kl7A7 PRO 49 HB3 0.03 0.02 0.01 -0.04 2.02 2.05 2kl7A7 PRO 49 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 2kl7A7 PRO 49 HG3 0.02 0.11 -0.05 -0.04 2.03 2.07 2kl7A7 PRO 49 HD2 0.02 0.05 0.14 -0.04 3.68 3.85 2kl7A7 PRO 49 HD3 0.02 0.36 0.01 -0.04 3.65 4.00 2kl7A7 PRO 50 HA 0.03 0.05 0.24 -0.51 4.44 4.24 2kl7A7 PRO 50 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 2kl7A7 PRO 50 HB3 0.02 0.01 0.08 -0.04 2.02 2.10 2kl7A7 PRO 50 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 2kl7A7 PRO 50 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 2kl7A7 PRO 50 HD2 0.04 0.05 0.22 -0.04 3.68 3.95 2kl7A7 PRO 50 HD3 0.03 0.39 0.30 -0.04 3.65 4.33 2kl7A7 ALA 51 H 0.06 0.14 -0.13 -0.55 8.40 7.93 2kl7A7 ALA 51 HA 0.09 0.05 0.36 -0.75 4.34 4.09 2kl7A7 ALA 51 HB3 0.14 0.06 -0.02 -0.04 1.41 1.56 2kl7A7 GLN 52 H 0.06 0.17 0.02 -0.55 8.47 8.17 2kl7A7 GLN 52 HA 0.07 0.10 0.41 -0.75 4.36 4.18 2kl7A7 GLN 52 HB2 0.02 0.00 0.08 -0.04 2.15 2.22 2kl7A7 GLN 52 HB3 -0.00 -0.01 0.19 -0.04 2.02 2.16 2kl7A7 GLN 52 HG2 -0.01 0.00 -0.07 -0.04 2.40 2.28 2kl7A7 GLN 52 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 2kl7A7 GLN 52 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 2kl7A7 GLN 52 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 2kl7A7 HIS 53 H 0.19 0.49 0.45 -0.55 8.41 9.00 2kl7A7 HIS 53 HA 0.01 0.17 0.91 -0.75 4.63 4.97 2kl7A7 HIS 53 HB2 0.02 0.08 0.16 -0.04 3.26 3.47 2kl7A7 HIS 53 HB3 0.01 -0.13 0.11 -0.04 3.20 3.15 2kl7A7 HIS 53 HD2 0.01 -0.08 0.04 -0.04 6.97 6.90 2kl7A7 HIS 53 HE1 0.01 -0.02 -0.07 -0.04 7.75 7.62 2kl7A7 PRO 54 HA 0.04 0.30 0.47 -0.51 4.44 4.74 2kl7A7 PRO 54 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 2kl7A7 PRO 54 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 2kl7A7 PRO 54 HG2 0.04 0.05 0.14 -0.04 2.03 2.23 2kl7A7 PRO 54 HG3 0.01 -0.35 0.20 -0.04 2.03 1.85 2kl7A7 PRO 54 HD2 0.08 0.10 0.29 -0.04 3.68 4.11 2kl7A7 PRO 54 HD3 -0.03 0.17 0.27 -0.04 3.65 4.01 2kl7A7 ASN 55 H 0.09 0.02 -0.13 -0.55 8.53 7.96 2kl7A7 ASN 55 HA 0.05 -0.04 0.33 -0.75 4.76 4.34 2kl7A7 ASN 55 HB2 0.04 0.13 -0.08 -0.04 2.88 2.93 2kl7A7 ASN 55 HB3 0.03 0.07 0.17 -0.04 2.79 3.03 2kl7A7 ASN 55 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 2kl7A7 ASN 55 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 2kl7A7 PRO 56 HA 0.01 0.13 0.43 -0.51 4.44 4.50 2kl7A7 PRO 56 HB2 -0.01 0.02 -0.04 -0.04 2.28 2.21 2kl7A7 PRO 56 HB3 0.01 0.01 0.00 -0.04 2.02 2.00 2kl7A7 PRO 56 HG2 -0.00 0.02 -0.06 -0.04 2.03 1.95 2kl7A7 PRO 56 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 2kl7A7 PRO 56 HD2 0.03 0.05 0.13 -0.04 3.68 3.85 2kl7A7 PRO 56 HD3 0.03 -0.00 -0.06 -0.04 3.65 3.58 2kl7A7 CYS 57 H 0.02 -0.03 -0.42 -0.55 8.50 7.52 2kl7A7 CYS 57 HA -0.04 0.10 0.37 -0.75 4.58 4.26 2kl7A7 CYS 57 HB2 0.04 0.08 -0.27 -0.04 2.97 2.78 2kl7A7 CYS 57 HB3 -0.09 0.00 -0.11 -0.04 2.97 2.73 2kl7A7 PRO 58 HA 0.04 0.07 0.27 -0.51 4.44 4.31 2kl7A7 PRO 58 HB2 0.17 -0.02 -0.05 -0.04 2.28 2.34 2kl7A7 PRO 58 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 2kl7A7 PRO 58 HG2 -0.10 -0.00 0.02 -0.04 2.03 1.91 2kl7A7 PRO 58 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 2kl7A7 PRO 58 HD2 -0.15 0.03 0.07 -0.04 3.68 3.60 2kl7A7 PRO 58 HD3 -0.06 0.17 0.17 -0.04 3.65 3.90 2kl7A7 PRO 59 HA 0.04 0.07 0.45 -0.51 4.44 4.49 2kl7A7 PRO 59 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 2kl7A7 PRO 59 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2kl7A7 PRO 59 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 2kl7A7 PRO 59 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 2kl7A7 PRO 59 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 2kl7A7 PRO 59 HD3 0.03 0.18 0.12 -0.04 3.65 3.95 2kl7A7 GLY 60 H 0.00 0.18 0.18 -0.55 8.43 8.25 2kl7A7 GLY 60 HA2 -0.09 -0.05 0.36 -0.51 4.01 3.73 2kl7A7 GLY 60 HA3 -0.15 0.18 0.83 -0.51 4.01 4.36 2kl7A7 TYR 61 H 0.14 0.49 -0.03 -0.55 8.29 8.34 2kl7A7 TYR 61 HA 0.01 0.06 0.66 -0.75 4.56 4.54 2kl7A7 TYR 61 HB2 -0.01 0.13 -0.23 -0.04 3.06 2.92 2kl7A7 TYR 61 HB3 -0.01 -0.04 -0.32 -0.04 2.98 2.56 2kl7A7 TYR 61 HD2 0.01 0.14 -0.33 -0.04 7.15 6.93 2kl7A7 TYR 61 HE2 0.04 -0.09 -0.18 -0.04 6.85 6.59 2kl7A7 GLU 62 H 0.09 0.66 0.18 -0.55 8.60 8.99 2kl7A7 GLU 62 HA 0.03 0.20 0.92 -0.75 4.29 4.68 2kl7A7 GLU 62 HB2 -0.06 0.05 0.06 -0.04 2.09 2.10 2kl7A7 GLU 62 HB3 -0.00 -0.04 -0.08 -0.04 1.99 1.83 2kl7A7 GLU 62 HG2 -0.05 0.13 0.25 -0.04 2.34 2.63 2kl7A7 GLU 62 HG3 -0.08 -0.00 -0.11 -0.04 2.34 2.11 2kl7A7 PRO 63 HA 0.02 0.13 0.57 -0.51 4.44 4.65 2kl7A7 PRO 63 HB2 0.23 0.02 0.11 -0.04 2.28 2.60 2kl7A7 PRO 63 HB3 0.09 0.01 0.08 -0.04 2.02 2.17 2kl7A7 PRO 63 HG2 0.15 -0.07 0.14 -0.04 2.03 2.20 2kl7A7 PRO 63 HG3 0.06 -0.01 0.12 -0.04 2.03 2.16 2kl7A7 PRO 63 HD2 -0.09 0.13 0.22 -0.04 3.68 3.90 2kl7A7 PRO 63 HD3 0.02 0.19 0.27 -0.04 3.65 4.09 2kl7A7 ASP 64 H 0.02 0.71 0.48 -0.55 8.40 9.06 2kl7A7 ASP 64 HA -0.01 0.09 0.80 -0.75 4.63 4.76 2kl7A7 ASP 64 HB2 0.01 0.01 0.07 -0.04 2.71 2.76 2kl7A7 ASP 64 HB3 0.04 -0.01 0.13 -0.04 2.70 2.82 2kl7A7 ASP 65 H 0.04 0.17 0.15 -0.55 8.40 8.21 2kl7A7 ASP 65 HA 0.06 0.04 0.57 -0.75 4.63 4.55 2kl7A7 ASP 65 HB2 0.07 -0.01 0.12 -0.04 2.71 2.84 2kl7A7 ASP 65 HB3 0.06 0.05 -0.01 -0.04 2.70 2.75 2kl7A7 GLN 66 H 0.04 0.15 0.24 -0.55 8.47 8.35 2kl7A7 GLN 66 HA 0.03 0.13 0.72 -0.75 4.36 4.49 2kl7A7 GLN 66 HB2 0.02 -0.07 0.04 -0.04 2.15 2.11 2kl7A7 GLN 66 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 2kl7A7 GLN 66 HG2 0.03 0.01 0.21 -0.04 2.40 2.60 2kl7A7 GLN 66 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 2kl7A7 GLN 66 HE21 0.02 0.12 0.09 -0.04 6.97 7.15 2kl7A7 GLN 66 HE22 0.02 -0.04 0.10 -0.04 7.69 7.73 2kl7A7 ASP 67 H 0.02 0.20 0.07 -0.55 8.40 8.15 2kl7A7 ASP 67 HA 0.01 0.24 0.75 -0.75 4.63 4.88 2kl7A7 ASP 67 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 2kl7A7 ASP 67 HB3 0.01 -0.05 0.13 -0.04 2.70 2.75 2kl7A7 SER 68 H 0.01 0.09 -0.51 -0.55 8.46 7.50 2kl7A7 SER 68 HA 0.01 0.02 0.43 -0.75 4.49 4.20 2kl7A7 SER 68 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2kl7A7 SER 68 HB3 0.01 0.11 0.04 -0.04 3.93 4.04 2kl7A7 CYS 69 H 0.01 0.17 0.36 -0.55 8.50 8.49 2kl7A7 CYS 69 HA 0.01 0.10 0.43 -0.75 4.58 4.36 2kl7A7 CYS 69 HB2 0.00 -0.02 0.06 -0.04 2.97 2.97 2kl7A7 CYS 69 HB3 0.00 0.04 0.15 -0.04 2.97 3.12 2kl7A7 VAL 70 H 0.00 0.01 -0.09 -0.55 8.24 7.62 2kl7A7 VAL 70 HA 0.00 0.08 0.60 -0.75 4.13 4.05 2kl7A7 VAL 70 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 2kl7A7 VAL 70 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 2kl7A7 VAL 70 HG23 0.00 0.01 -0.07 -0.04 0.95 0.86 2kl7A7 ASP 71 H 0.00 0.06 0.04 -0.55 8.40 7.96 2kl7A7 ASP 71 HA 0.00 0.24 0.62 -0.75 4.63 4.73 2kl7A7 ASP 71 HB2 0.00 0.12 -0.21 -0.04 2.71 2.59 2kl7A7 ASP 71 HB3 0.00 -0.01 0.03 -0.04 2.70 2.68