============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 2 0.840 -9.691 7.699 3.965 -99.200 -91.000 PHE 4 1.000 -1.330 4.661 5.571 -99.200 -91.000 TYR 7 0.840 -1.606 -6.838 7.551 -99.200 -91.000 TYR 14 0.840 7.043 -7.812 11.923 -99.200 -91.000 PHE 16 1.000 2.734 0.331 4.726 -99.200 -91.000 PHE 18 1.000 -5.306 5.146 3.060 -99.200 -91.000 PHE 27 1.000 -1.459 0.633 0.296 -99.200 -91.000 TYR 32 0.840 12.219 -0.027 3.456 -99.200 -91.000 HIS 40 0.900 11.769 4.775 10.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7iA9 MET 1 H -0.04 0.00 0.12 -0.55 8.47 8.00 2k7iA9 MET 1 HA -0.23 -0.13 0.18 -0.75 4.52 3.59 2k7iA9 MET 1 HB2 -0.11 -0.03 0.06 -0.04 2.15 2.02 2k7iA9 MET 1 HB3 -0.06 0.02 -0.01 -0.04 2.03 1.94 2k7iA9 MET 1 HG2 -0.25 0.20 0.02 -0.04 2.63 2.55 2k7iA9 MET 1 HG3 -0.43 -0.09 0.06 -0.04 2.56 2.07 2k7iA9 MET 1 HE3 0.05 0.02 -0.01 -0.04 2.10 2.11 2k7iA9 TYR 2 H -0.58 0.04 0.02 -0.55 8.29 7.21 2k7iA9 TYR 2 HA -0.08 0.14 0.48 -0.75 4.56 4.34 2k7iA9 TYR 2 HB2 -0.45 0.07 -0.21 -0.04 3.06 2.43 2k7iA9 TYR 2 HB3 -0.22 -0.15 -0.39 -0.04 2.98 2.18 2k7iA9 TYR 2 HD2 0.00 -0.17 -0.08 -0.04 7.15 6.86 2k7iA9 TYR 2 HE2 0.08 0.01 0.01 -0.04 6.85 6.90 2k7iA9 LYS 3 H 0.04 0.15 0.18 -0.55 8.42 8.24 2k7iA9 LYS 3 HA 0.27 0.13 0.63 -0.75 4.32 4.60 2k7iA9 LYS 3 HB2 0.17 -0.03 0.06 -0.04 1.87 2.03 2k7iA9 LYS 3 HB3 0.15 0.14 -0.17 -0.04 1.79 1.87 2k7iA9 LYS 3 HG2 0.08 0.04 -0.12 -0.04 1.46 1.42 2k7iA9 LYS 3 HG3 0.07 0.03 -0.21 -0.04 1.46 1.32 2k7iA9 LYS 3 HD2 0.06 -0.12 -0.25 -0.04 1.69 1.34 2k7iA9 LYS 3 HD3 0.10 0.08 -0.34 -0.04 1.68 1.48 2k7iA9 LYS 3 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.86 2k7iA9 LYS 3 HE3 0.05 0.03 -0.08 -0.04 2.99 2.95 2k7iA9 PHE 4 H 0.35 0.19 0.15 -0.55 8.34 8.48 2k7iA9 PHE 4 HA 0.21 0.38 1.01 -0.75 4.62 5.47 2k7iA9 PHE 4 HB2 0.02 -0.01 0.16 -0.04 3.15 3.28 2k7iA9 PHE 4 HB3 0.05 -0.01 -0.03 -0.04 3.06 3.03 2k7iA9 PHE 4 HD2 0.16 -0.01 -0.08 -0.04 7.28 7.31 2k7iA9 PHE 4 HE2 0.03 0.02 -0.09 -0.04 7.38 7.29 2k7iA9 PHE 4 HZ -0.42 0.01 -0.07 -0.04 7.32 6.80 2k7iA9 GLU 5 H 0.21 0.56 0.29 -0.55 8.60 9.11 2k7iA9 GLU 5 HA 0.18 0.15 0.89 -0.75 4.29 4.76 2k7iA9 GLU 5 HB2 0.19 -0.05 0.15 -0.04 2.09 2.34 2k7iA9 GLU 5 HB3 0.18 0.04 -0.02 -0.04 1.99 2.15 2k7iA9 GLU 5 HG2 0.09 0.05 -0.13 -0.04 2.34 2.31 2k7iA9 GLU 5 HG3 0.07 0.00 -0.12 -0.04 2.34 2.25 2k7iA9 ILE 6 H 0.19 0.23 0.14 -0.55 8.25 8.26 2k7iA9 ILE 6 HA 0.16 0.16 0.91 -0.75 4.18 4.66 2k7iA9 ILE 6 HB 0.12 -0.02 0.17 -0.04 1.89 2.12 2k7iA9 ILE 6 HG12 0.09 -0.01 -0.11 -0.04 1.49 1.43 2k7iA9 ILE 6 HG13 0.14 0.01 -0.11 -0.04 1.21 1.20 2k7iA9 ILE 6 HG23 0.13 0.01 -0.05 -0.04 0.93 0.98 2k7iA9 ILE 6 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.82 2k7iA9 TYR 7 H -0.26 0.49 0.26 -0.55 8.29 8.23 2k7iA9 TYR 7 HA 0.08 0.13 0.75 -0.75 4.56 4.78 2k7iA9 TYR 7 HB2 0.02 0.05 0.04 -0.04 3.06 3.13 2k7iA9 TYR 7 HB3 0.05 0.03 -0.23 -0.04 2.98 2.79 2k7iA9 TYR 7 HD2 0.03 0.06 -0.45 -0.04 7.15 6.76 2k7iA9 TYR 7 HE2 0.02 -0.02 -0.14 -0.04 6.85 6.66 2k7iA9 GLN 8 H 0.12 0.19 0.12 -0.55 8.47 8.36 2k7iA9 GLN 8 HA -0.18 0.26 0.71 -0.75 4.36 4.40 2k7iA9 GLN 8 HB2 -0.76 -0.03 -0.33 -0.04 2.15 0.99 2k7iA9 GLN 8 HB3 -0.81 -0.05 -0.10 -0.04 2.02 1.02 2k7iA9 GLN 8 HG2 -0.10 -0.05 -0.02 -0.04 2.40 2.19 2k7iA9 GLN 8 HG3 -0.19 0.17 -0.28 -0.04 2.39 2.06 2k7iA9 GLN 8 HE21 0.09 0.01 -0.01 -0.04 6.97 7.01 2k7iA9 GLN 8 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 2k7iA9 ASP 9 H -0.07 0.49 -0.02 -0.55 8.40 8.24 2k7iA9 ASP 9 HA 0.08 0.17 0.65 -0.75 4.63 4.77 2k7iA9 ASP 9 HB2 0.05 0.18 0.10 -0.04 2.71 2.99 2k7iA9 ASP 9 HB3 -0.01 -0.13 0.08 -0.04 2.70 2.60 2k7iA9 LYS 10 H 0.00 0.20 0.13 -0.55 8.42 8.20 2k7iA9 LYS 10 HA -0.02 0.13 0.36 -0.75 4.32 4.04 2k7iA9 LYS 10 HB2 -0.01 0.06 0.07 -0.04 1.87 1.95 2k7iA9 LYS 10 HB3 -0.01 0.04 0.13 -0.04 1.79 1.91 2k7iA9 LYS 10 HG2 -0.00 0.06 0.04 -0.04 1.46 1.51 2k7iA9 LYS 10 HG3 -0.00 -0.12 0.11 -0.04 1.46 1.40 2k7iA9 LYS 10 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 2k7iA9 LYS 10 HD3 -0.01 0.04 -0.30 -0.04 1.68 1.38 2k7iA9 LYS 10 HE2 -0.00 0.02 -0.08 -0.04 2.99 2.89 2k7iA9 LYS 10 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2k7iA9 ALA 11 H -0.01 0.02 -0.32 -0.55 8.40 7.55 2k7iA9 ALA 11 HA -0.01 0.14 0.42 -0.75 4.34 4.14 2k7iA9 ALA 11 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2k7iA9 GLY 12 H -0.07 0.33 -0.85 -0.55 8.43 7.30 2k7iA9 GLY 12 HA2 -0.21 0.04 0.20 -0.51 4.01 3.53 2k7iA9 GLY 12 HA3 -0.06 0.07 0.47 -0.51 4.01 3.98 2k7iA9 GLU 13 H -0.10 0.06 -0.23 -0.55 8.60 7.78 2k7iA9 GLU 13 HA -0.01 0.24 0.53 -0.75 4.29 4.30 2k7iA9 GLU 13 HB2 -0.02 -0.18 0.11 -0.04 2.09 1.96 2k7iA9 GLU 13 HB3 -0.01 0.14 0.01 -0.04 1.99 2.09 2k7iA9 GLU 13 HG2 -0.01 -0.02 -0.25 -0.04 2.34 2.01 2k7iA9 GLU 13 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2k7iA9 TYR 14 H 0.06 0.36 0.18 -0.55 8.29 8.34 2k7iA9 TYR 14 HA -0.02 0.05 0.60 -0.75 4.56 4.44 2k7iA9 TYR 14 HB2 0.02 0.19 0.05 -0.04 3.06 3.27 2k7iA9 TYR 14 HB3 0.02 -0.03 -0.28 -0.04 2.98 2.65 2k7iA9 TYR 14 HD2 0.02 0.13 0.05 -0.04 7.15 7.30 2k7iA9 TYR 14 HE2 0.02 0.05 0.03 -0.04 6.85 6.90 2k7iA9 ARG 15 H -0.03 0.59 0.39 -0.55 8.46 8.85 2k7iA9 ARG 15 HA -0.06 -0.04 0.57 -0.75 4.34 4.06 2k7iA9 ARG 15 HB2 -0.52 0.00 -0.10 -0.04 1.90 1.25 2k7iA9 ARG 15 HB3 -0.29 -0.08 0.02 -0.04 1.80 1.42 2k7iA9 ARG 15 HG2 -0.08 0.03 -0.44 -0.04 1.67 1.13 2k7iA9 ARG 15 HG3 -0.06 0.06 -0.98 -0.04 1.67 0.64 2k7iA9 ARG 15 HD2 -0.02 -0.05 -0.09 -0.04 3.22 3.01 2k7iA9 ARG 15 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.08 2k7iA9 PHE 16 H -0.38 0.17 0.22 -0.55 8.34 7.79 2k7iA9 PHE 16 HA -0.13 0.30 0.70 -0.75 4.62 4.74 2k7iA9 PHE 16 HB2 0.19 0.03 -0.09 -0.04 3.15 3.24 2k7iA9 PHE 16 HB3 0.05 0.05 -0.09 -0.04 3.06 3.03 2k7iA9 PHE 16 HD2 0.26 0.03 -0.26 -0.04 7.28 7.27 2k7iA9 PHE 16 HE2 0.26 0.03 -0.09 -0.04 7.38 7.55 2k7iA9 PHE 16 HZ 0.06 0.02 -0.10 -0.04 7.32 7.27 2k7iA9 ARG 17 H 0.29 0.52 0.31 -0.55 8.46 9.03 2k7iA9 ARG 17 HA -0.26 0.14 0.89 -0.75 4.34 4.36 2k7iA9 ARG 17 HB2 -0.08 0.22 0.27 -0.04 1.90 2.26 2k7iA9 ARG 17 HB3 0.18 -0.06 0.08 -0.04 1.80 1.95 2k7iA9 ARG 17 HG2 0.33 0.08 0.12 -0.04 1.67 2.15 2k7iA9 ARG 17 HG3 0.04 -0.04 -0.14 -0.04 1.67 1.50 2k7iA9 ARG 17 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 2k7iA9 ARG 17 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.19 2k7iA9 PHE 18 H -0.71 0.41 0.31 -0.55 8.34 7.79 2k7iA9 PHE 18 HA -0.51 0.27 1.07 -0.75 4.62 4.70 2k7iA9 PHE 18 HB2 -0.55 -0.03 -0.04 -0.04 3.15 2.49 2k7iA9 PHE 18 HB3 -0.57 -0.06 0.11 -0.04 3.06 2.50 2k7iA9 PHE 18 HD2 -0.51 0.02 -0.11 -0.04 7.28 6.64 2k7iA9 PHE 18 HE2 -0.24 -0.01 -0.16 -0.04 7.38 6.93 2k7iA9 PHE 18 HZ -0.43 -0.01 -0.09 -0.04 7.32 6.76 2k7iA9 LYS 19 H -0.44 0.39 0.30 -0.55 8.42 8.11 2k7iA9 LYS 19 HA -0.26 0.24 0.79 -0.75 4.32 4.33 2k7iA9 LYS 19 HB2 -0.13 -0.21 0.15 -0.04 1.87 1.65 2k7iA9 LYS 19 HB3 -0.11 0.05 0.15 -0.04 1.79 1.84 2k7iA9 LYS 19 HG2 -0.06 0.04 -0.04 -0.04 1.46 1.36 2k7iA9 LYS 19 HG3 -0.03 0.01 -0.05 -0.04 1.46 1.35 2k7iA9 LYS 19 HD2 -0.12 -0.01 -0.21 -0.04 1.69 1.30 2k7iA9 LYS 19 HD3 -0.04 -0.05 -0.15 -0.04 1.68 1.40 2k7iA9 LYS 19 HE2 -0.07 0.00 -0.30 -0.04 2.99 2.58 2k7iA9 LYS 19 HE3 -0.06 -0.02 -0.37 -0.04 2.99 2.49 2k7iA9 ALA 20 H -0.15 0.53 0.28 -0.55 8.40 8.51 2k7iA9 ALA 20 HA -0.08 0.15 0.67 -0.75 4.34 4.33 2k7iA9 ALA 20 HB3 -0.11 0.01 -0.03 -0.04 1.41 1.24 2k7iA9 SER 21 H 0.20 0.20 0.13 -0.55 8.46 8.44 2k7iA9 SER 21 HA -0.02 0.07 0.27 -0.75 4.49 4.05 2k7iA9 SER 21 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 2k7iA9 SER 21 HB3 -0.03 0.08 0.05 -0.04 3.93 4.00 2k7iA9 ASN 22 H -0.01 0.02 -0.33 -0.55 8.53 7.67 2k7iA9 ASN 22 HA -0.02 0.18 0.43 -0.75 4.76 4.60 2k7iA9 ASN 22 HB2 -0.02 -0.04 0.03 -0.04 2.88 2.81 2k7iA9 ASN 22 HB3 -0.02 0.06 0.14 -0.04 2.79 2.94 2k7iA9 ASN 22 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.92 2k7iA9 ASN 22 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 2k7iA9 GLY 23 H -0.02 0.42 -0.39 -0.55 8.43 7.89 2k7iA9 GLY 23 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 2k7iA9 GLY 23 HA3 -0.03 0.10 0.60 -0.51 4.01 4.17 2k7iA9 GLU 24 H -0.05 -0.03 -0.21 -0.55 8.60 7.77 2k7iA9 GLU 24 HA -0.05 0.16 0.52 -0.75 4.29 4.17 2k7iA9 GLU 24 HB2 -0.06 -0.12 -0.05 -0.04 2.09 1.81 2k7iA9 GLU 24 HB3 -0.05 0.10 0.00 -0.04 1.99 2.00 2k7iA9 GLU 24 HG2 -0.03 0.09 -0.07 -0.04 2.34 2.30 2k7iA9 GLU 24 HG3 -0.03 -0.05 -0.22 -0.04 2.34 2.00 2k7iA9 THR 25 H -0.06 0.21 0.15 -0.55 8.28 8.04 2k7iA9 THR 25 HA -0.15 0.20 0.93 -0.75 4.39 4.62 2k7iA9 THR 25 HB -0.05 -0.01 0.03 -0.04 4.32 4.26 2k7iA9 THR 25 HG23 -0.09 -0.02 -0.06 -0.04 1.22 1.01 2k7iA9 MET 26 H -0.16 0.48 0.28 -0.55 8.47 8.52 2k7iA9 MET 26 HA -0.00 0.18 0.84 -0.75 4.52 4.79 2k7iA9 MET 26 HB2 0.04 0.01 0.03 -0.04 2.15 2.19 2k7iA9 MET 26 HB3 -0.05 -0.01 -0.08 -0.04 2.03 1.84 2k7iA9 MET 26 HG2 -0.17 -0.01 -0.11 -0.04 2.63 2.30 2k7iA9 MET 26 HG3 -0.28 0.01 -0.18 -0.04 2.56 2.07 2k7iA9 MET 26 HE3 0.42 -0.00 -0.14 -0.04 2.10 2.34 2k7iA9 PHE 27 H -0.15 0.19 0.29 -0.55 8.34 8.12 2k7iA9 PHE 27 HA 0.02 0.12 0.19 -0.75 4.62 4.20 2k7iA9 PHE 27 HB2 0.03 0.03 0.12 -0.04 3.15 3.29 2k7iA9 PHE 27 HB3 0.05 0.14 0.07 -0.04 3.06 3.28 2k7iA9 PHE 27 HD2 0.07 0.04 -0.36 -0.04 7.28 6.98 2k7iA9 PHE 27 HE2 0.05 0.01 -0.12 -0.04 7.38 7.29 2k7iA9 PHE 27 HZ 0.61 0.01 -0.15 -0.04 7.32 7.75 2k7iA9 SER 28 H 0.23 0.26 0.15 -0.55 8.46 8.56 2k7iA9 SER 28 HA 0.05 0.13 0.90 -0.75 4.49 4.81 2k7iA9 SER 28 HB2 0.09 0.00 -0.04 -0.04 3.95 3.96 2k7iA9 SER 28 HB3 0.09 0.00 0.08 -0.04 3.93 4.06 2k7iA9 SER 29 H -0.06 0.45 0.31 -0.55 8.46 8.60 2k7iA9 SER 29 HA -0.02 0.14 0.55 -0.75 4.49 4.41 2k7iA9 SER 29 HB2 -0.49 -0.13 0.18 -0.04 3.95 3.47 2k7iA9 SER 29 HB3 -0.42 0.09 0.08 -0.04 3.93 3.64 2k7iA9 GLU 30 H -0.09 0.15 0.20 -0.55 8.60 8.32 2k7iA9 GLU 30 HA -0.03 0.19 0.62 -0.75 4.29 4.31 2k7iA9 GLU 30 HB2 -0.03 0.06 0.14 -0.04 2.09 2.22 2k7iA9 GLU 30 HB3 -0.02 -0.06 0.13 -0.04 1.99 2.00 2k7iA9 GLU 30 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.21 2k7iA9 GLU 30 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 2k7iA9 GLY 31 H -0.18 -0.03 -0.09 -0.55 8.43 7.59 2k7iA9 GLY 31 HA2 0.02 -0.10 0.28 -0.51 4.01 3.71 2k7iA9 GLY 31 HA3 0.04 0.56 0.48 -0.51 4.01 4.58 2k7iA9 TYR 32 H 0.08 0.11 -0.81 -0.55 8.29 7.13 2k7iA9 TYR 32 HA 0.03 0.02 0.27 -0.75 4.56 4.12 2k7iA9 TYR 32 HB2 0.10 -0.06 -0.24 -0.04 3.06 2.82 2k7iA9 TYR 32 HB3 0.07 0.11 0.05 -0.04 2.98 3.17 2k7iA9 TYR 32 HD2 0.02 -0.08 -0.06 -0.04 7.15 6.99 2k7iA9 TYR 32 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2k7iA9 LYS 33 H 0.21 0.49 -0.08 -0.55 8.42 8.48 2k7iA9 LYS 33 HA 0.01 0.13 0.48 -0.75 4.32 4.19 2k7iA9 LYS 33 HB2 -0.11 0.16 -0.09 -0.04 1.87 1.79 2k7iA9 LYS 33 HB3 0.12 -0.18 0.06 -0.04 1.79 1.74 2k7iA9 LYS 33 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.40 2k7iA9 LYS 33 HG3 0.01 -0.05 -0.14 -0.04 1.46 1.24 2k7iA9 LYS 33 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 2k7iA9 LYS 33 HD3 -0.05 0.05 0.08 -0.04 1.68 1.72 2k7iA9 LYS 33 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2k7iA9 LYS 33 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 2k7iA9 ALA 34 H 0.09 0.05 0.17 -0.55 8.40 8.17 2k7iA9 ALA 34 HA -0.09 0.29 0.80 -0.75 4.34 4.59 2k7iA9 ALA 34 HB3 -0.14 -0.01 0.08 -0.04 1.41 1.30 2k7iA9 LYS 35 H -0.58 0.21 0.18 -0.55 8.42 7.67 2k7iA9 LYS 35 HA 0.02 0.18 0.49 -0.75 4.32 4.26 2k7iA9 LYS 35 HB2 0.00 0.07 0.03 -0.04 1.87 1.93 2k7iA9 LYS 35 HB3 -0.07 0.07 0.07 -0.04 1.79 1.82 2k7iA9 LYS 35 HG2 -0.14 -0.05 0.02 -0.04 1.46 1.25 2k7iA9 LYS 35 HG3 -0.08 0.10 0.01 -0.04 1.46 1.45 2k7iA9 LYS 35 HD2 -0.89 0.08 0.09 -0.04 1.69 0.93 2k7iA9 LYS 35 HD3 -0.51 -0.18 0.19 -0.04 1.68 1.14 2k7iA9 LYS 35 HE2 -0.10 0.06 0.03 -0.04 2.99 2.94 2k7iA9 LYS 35 HE3 -0.22 0.05 0.06 -0.04 2.99 2.84 2k7iA9 ALA 36 H -0.17 0.12 0.03 -0.55 8.40 7.83 2k7iA9 ALA 36 HA -0.10 0.13 0.46 -0.75 4.34 4.08 2k7iA9 ALA 36 HB3 -0.16 0.04 0.08 -0.04 1.41 1.32 2k7iA9 SER 37 H -0.14 0.01 -0.33 -0.55 8.46 7.46 2k7iA9 SER 37 HA -0.29 0.10 0.39 -0.75 4.49 3.93 2k7iA9 SER 37 HB2 0.11 -0.10 0.12 -0.04 3.95 4.05 2k7iA9 SER 37 HB3 0.23 0.08 0.06 -0.04 3.93 4.26 2k7iA9 ALA 38 H -0.01 0.17 -0.47 -0.55 8.40 7.54 2k7iA9 ALA 38 HA 0.18 0.06 0.46 -0.75 4.34 4.28 2k7iA9 ALA 38 HB3 0.20 0.06 0.04 -0.04 1.41 1.67 2k7iA9 ILE 39 H -0.06 0.58 0.01 -0.55 8.25 8.23 2k7iA9 ILE 39 HA -0.20 0.03 0.51 -0.75 4.18 3.77 2k7iA9 ILE 39 HB 0.01 0.10 0.17 -0.04 1.89 2.13 2k7iA9 ILE 39 HG12 -0.02 0.01 0.03 -0.04 1.49 1.46 2k7iA9 ILE 39 HG13 -0.06 -0.02 0.05 -0.04 1.21 1.14 2k7iA9 ILE 39 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.74 2k7iA9 ILE 39 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 2k7iA9 HIS 40 H 0.04 0.41 -0.25 -0.55 8.41 8.08 2k7iA9 HIS 40 HA -0.15 0.04 0.34 -0.75 4.63 4.10 2k7iA9 HIS 40 HB2 -0.18 0.07 0.13 -0.04 3.26 3.24 2k7iA9 HIS 40 HB3 -0.17 -0.01 0.00 -0.04 3.20 2.98 2k7iA9 HIS 40 HD2 -0.09 -0.05 0.01 -0.04 6.97 6.79 2k7iA9 HIS 40 HE1 -0.04 0.00 -0.03 -0.04 7.75 7.63 2k7iA9 ALA 41 H -0.12 0.44 -0.30 -0.55 8.40 7.87 2k7iA9 ALA 41 HA -0.14 0.04 0.49 -0.75 4.34 3.97 2k7iA9 ALA 41 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 2k7iA9 ILE 42 H -0.47 0.61 -0.08 -0.55 8.25 7.76 2k7iA9 ILE 42 HA -0.68 -0.04 0.27 -0.75 4.18 2.98 2k7iA9 ILE 42 HB -0.50 0.14 0.18 -0.04 1.89 1.66 2k7iA9 ILE 42 HG12 -1.59 -0.08 -0.02 -0.04 1.49 -0.24 2k7iA9 ILE 42 HG13 -1.45 0.22 0.09 -0.04 1.21 0.02 2k7iA9 ILE 42 HG23 -1.08 -0.02 -0.00 -0.04 0.93 -0.21 2k7iA9 ILE 42 HD13 -0.48 -0.03 -0.11 -0.04 0.88 0.21 2k7iA9 GLU 43 H -0.23 0.32 -0.66 -0.55 8.60 7.48 2k7iA9 GLU 43 HA -0.17 -0.01 0.35 -0.75 4.29 3.71 2k7iA9 GLU 43 HB2 -0.17 0.25 0.17 -0.04 2.09 2.30 2k7iA9 GLU 43 HB3 -0.15 -0.04 0.02 -0.04 1.99 1.77 2k7iA9 GLU 43 HG2 -0.14 -0.04 -0.01 -0.04 2.34 2.11 2k7iA9 GLU 43 HG3 -0.15 0.22 -0.10 -0.04 2.34 2.27 2k7iA9 SER 44 H -0.15 0.47 -0.14 -0.55 8.46 8.10 2k7iA9 SER 44 HA -0.08 0.01 0.42 -0.75 4.49 4.08 2k7iA9 SER 44 HB2 -0.09 0.27 0.18 -0.04 3.95 4.27 2k7iA9 SER 44 HB3 -0.06 -0.07 0.02 -0.04 3.93 3.78 2k7iA9 ILE 45 H -0.18 0.33 -0.43 -0.55 8.25 7.42 2k7iA9 ILE 45 HA -0.05 -0.01 0.39 -0.75 4.18 3.76 2k7iA9 ILE 45 HB -0.23 0.09 0.06 -0.04 1.89 1.76 2k7iA9 ILE 45 HG12 -0.30 0.09 0.08 -0.04 1.49 1.33 2k7iA9 ILE 45 HG13 -0.38 -0.06 -0.01 -0.04 1.21 0.72 2k7iA9 ILE 45 HG23 0.09 -0.02 -0.02 -0.04 0.93 0.94 2k7iA9 ILE 45 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 2k7iA9 LYS 46 H -0.15 0.45 -0.08 -0.55 8.42 8.09 2k7iA9 LYS 46 HA -0.02 -0.00 0.29 -0.75 4.32 3.83 2k7iA9 LYS 46 HB2 -0.08 0.12 0.06 -0.04 1.87 1.93 2k7iA9 LYS 46 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 2k7iA9 LYS 46 HG2 -0.18 0.21 0.08 -0.04 1.46 1.52 2k7iA9 LYS 46 HG3 -0.10 -0.05 -0.00 -0.04 1.46 1.26 2k7iA9 LYS 46 HD2 -0.13 -0.09 -0.03 -0.04 1.69 1.40 2k7iA9 LYS 46 HD3 -0.19 -0.05 -0.02 -0.04 1.68 1.38 2k7iA9 LYS 46 HE2 0.02 0.03 0.03 -0.04 2.99 3.02 2k7iA9 LYS 46 HE3 0.11 -0.03 -0.02 -0.04 2.99 3.01 2k7iA9 ARG 47 H -0.06 0.24 -0.54 -0.55 8.46 7.55 2k7iA9 ARG 47 HA -0.03 0.05 0.37 -0.75 4.34 3.98 2k7iA9 ARG 47 HB2 -0.04 0.10 0.14 -0.04 1.90 2.06 2k7iA9 ARG 47 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.71 2k7iA9 ARG 47 HG2 -0.06 -0.05 -0.01 -0.04 1.67 1.52 2k7iA9 ARG 47 HG3 -0.07 0.42 0.09 -0.04 1.67 2.06 2k7iA9 ARG 47 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2k7iA9 ARG 47 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 2k7iA9 ASN 48 H -0.02 0.17 0.02 -0.55 8.53 8.15 2k7iA9 ASN 48 HA -0.00 0.11 0.58 -0.75 4.76 4.70 2k7iA9 ASN 48 HB2 -0.01 0.13 -0.38 -0.04 2.88 2.58 2k7iA9 ASN 48 HB3 -0.01 -0.00 -0.08 -0.04 2.79 2.65 2k7iA9 ASN 48 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2k7iA9 ASN 48 HD22 -0.00 0.05 -0.07 -0.04 7.74 7.68 2k7iA9 SER 49 H -0.01 0.41 0.22 -0.55 8.46 8.53 2k7iA9 SER 49 HA -0.00 0.07 0.46 -0.75 4.49 4.26 2k7iA9 SER 49 HB2 -0.02 0.01 0.21 -0.04 3.95 4.11 2k7iA9 SER 49 HB3 0.00 0.08 0.17 -0.04 3.93 4.14 2k7iA9 ALA 50 H 0.02 0.17 -0.09 -0.55 8.40 7.95 2k7iA9 ALA 50 HA 0.04 0.10 0.52 -0.75 4.34 4.24 2k7iA9 ALA 50 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 2k7iA9 GLY 51 H 0.01 0.05 -0.54 -0.55 8.43 7.41 2k7iA9 GLY 51 HA2 0.02 0.13 0.73 -0.51 4.01 4.38 2k7iA9 GLY 51 HA3 0.01 -0.05 0.27 -0.51 4.01 3.73 2k7iA9 ALA 52 H 0.01 0.03 -0.20 -0.55 8.40 7.69 2k7iA9 ALA 52 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 2k7iA9 ALA 52 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2k7iA9 ASP 53 H 0.00 0.04 0.15 -0.55 8.40 8.05 2k7iA9 ASP 53 HA 0.01 0.22 0.76 -0.75 4.63 4.85 2k7iA9 ASP 53 HB2 0.00 0.05 0.03 -0.04 2.71 2.75 2k7iA9 ASP 53 HB3 0.00 -0.05 0.03 -0.04 2.70 2.64 2k7iA9 THR 54 H 0.01 0.19 0.09 -0.55 8.28 8.02 2k7iA9 THR 54 HA 0.00 0.14 0.85 -0.75 4.39 4.63 2k7iA9 THR 54 HB 0.01 -0.01 0.14 -0.04 4.32 4.42 2k7iA9 THR 54 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.08 2k7iA9 VAL 55 H -0.00 0.25 0.05 -0.55 8.24 7.99 2k7iA9 VAL 55 HA 0.00 0.15 0.74 -0.75 4.13 4.26 2k7iA9 VAL 55 HB -0.00 -0.00 0.07 -0.04 2.12 2.15 2k7iA9 VAL 55 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 2k7iA9 VAL 55 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 2k7iA9 ASP 56 H 0.00 0.24 0.09 -0.55 8.40 8.18 2k7iA9 ASP 56 HA -0.00 0.14 0.94 -0.75 4.63 4.95 2k7iA9 ASP 56 HB2 0.00 -0.06 0.04 -0.04 2.71 2.65 2k7iA9 ASP 56 HB3 0.00 0.07 0.01 -0.04 2.70 2.74 2k7iA9 LEU 57 H -0.00 0.26 0.13 -0.55 8.37 8.21 2k7iA9 LEU 57 HA -0.00 0.12 0.59 -0.75 4.35 4.31 2k7iA9 LEU 57 HB2 -0.00 0.02 0.11 -0.04 1.64 1.73 2k7iA9 LEU 57 HB3 -0.00 0.07 0.12 -0.04 1.64 1.79 2k7iA9 LEU 57 HG -0.00 0.03 0.03 -0.04 1.64 1.65 2k7iA9 LEU 57 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2k7iA9 LEU 57 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2k7iA9 THR 58 H -0.00 0.05 -0.12 -0.55 8.28 7.66 2k7iA9 THR 58 HA -0.00 0.21 -0.03 -0.75 4.39 3.81 2k7iA9 THR 58 HB -0.00 -0.01 0.07 -0.04 4.32 4.35 2k7iA9 THR 58 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2k7iA9 THR 59 H 0.00 0.07 -0.64 -0.55 8.28 7.16 2k7iA9 THR 59 HA 0.00 0.16 0.48 -0.75 4.39 4.27 2k7iA9 THR 59 HB 0.00 0.04 0.03 -0.04 4.32 4.34 2k7iA9 THR 59 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2k7iA9 MET 60 H 0.00 0.16 -0.19 -0.55 8.47 7.89 2k7iA9 MET 60 HA 0.00 0.15 0.78 -0.75 4.52 4.69 2k7iA9 MET 60 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2k7iA9 MET 60 HB3 0.00 0.05 0.21 -0.04 2.03 2.25 2k7iA9 MET 60 HG2 0.00 0.01 -0.20 -0.04 2.63 2.40 2k7iA9 MET 60 HG3 0.00 -0.00 0.02 -0.04 2.56 2.53 2k7iA9 MET 60 HE3 -0.00 -0.00 0.04 -0.04 2.10 2.10 2k7iA9 THR 61 H -0.00 0.54 0.16 -0.55 8.28 8.43 2k7iA9 THR 61 HA -0.00 0.12 0.71 -0.75 4.39 4.47 2k7iA9 THR 61 HB -0.00 -0.03 -0.04 -0.04 4.32 4.21 2k7iA9 THR 61 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 2k7iA9 ALA 62 H -0.00 0.24 -0.01 -0.55 8.40 8.08 2k7iA9 ALA 62 HA -0.00 0.15 0.40 -0.75 4.34 4.13 2k7iA9 ALA 62 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38