============================================================================= 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 -9.469 8.465 4.265 -99.200 -91.000 PHE 4 1.000 -1.190 5.453 5.948 -99.200 -91.000 TYR 7 0.840 -1.710 -6.919 7.498 -99.200 -91.000 TYR 14 0.840 7.107 -7.932 11.210 -99.200 -91.000 PHE 16 1.000 3.094 0.349 4.592 -99.200 -91.000 PHE 18 1.000 -5.230 5.332 3.272 -99.200 -91.000 PHE 27 1.000 -1.196 0.655 0.469 -99.200 -91.000 TYR 32 0.840 10.581 -0.527 2.753 -99.200 -91.000 HIS 40 0.900 11.828 4.891 10.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7iA20 MET 1 H -0.08 0.00 0.04 -0.55 8.47 7.88 2k7iA20 MET 1 HA -0.25 -0.10 0.19 -0.75 4.52 3.60 2k7iA20 MET 1 HB2 -0.12 -0.04 0.05 -0.04 2.15 2.00 2k7iA20 MET 1 HB3 -0.06 -0.01 -0.02 -0.04 2.03 1.90 2k7iA20 MET 1 HG2 -0.19 0.25 -0.00 -0.04 2.63 2.65 2k7iA20 MET 1 HG3 -0.41 -0.08 0.06 -0.04 2.56 2.08 2k7iA20 MET 1 HE3 0.11 0.00 0.00 -0.04 2.10 2.17 2k7iA20 TYR 2 H -0.61 0.04 0.02 -0.55 8.29 7.19 2k7iA20 TYR 2 HA -0.17 0.08 0.60 -0.75 4.56 4.32 2k7iA20 TYR 2 HB2 -0.77 0.04 -0.10 -0.04 3.06 2.19 2k7iA20 TYR 2 HB3 -0.35 0.03 -0.30 -0.04 2.98 2.32 2k7iA20 TYR 2 HD2 -0.02 -0.08 -0.13 -0.04 7.15 6.89 2k7iA20 TYR 2 HE2 0.05 -0.00 -0.02 -0.04 6.85 6.84 2k7iA20 LYS 3 H -0.05 0.13 0.26 -0.55 8.42 8.21 2k7iA20 LYS 3 HA 0.10 0.12 0.58 -0.75 4.32 4.36 2k7iA20 LYS 3 HB2 0.13 -0.04 0.01 -0.04 1.87 1.93 2k7iA20 LYS 3 HB3 0.12 0.13 -0.06 -0.04 1.79 1.93 2k7iA20 LYS 3 HG2 0.05 0.02 -0.12 -0.04 1.46 1.36 2k7iA20 LYS 3 HG3 0.03 0.25 -0.30 -0.04 1.46 1.40 2k7iA20 LYS 3 HD2 0.02 -0.14 -0.10 -0.04 1.69 1.43 2k7iA20 LYS 3 HD3 0.06 0.00 -0.25 -0.04 1.68 1.46 2k7iA20 LYS 3 HE2 0.01 -0.05 -0.06 -0.04 2.99 2.84 2k7iA20 LYS 3 HE3 0.02 0.02 -0.05 -0.04 2.99 2.93 2k7iA20 PHE 4 H 0.27 0.20 0.13 -0.55 8.34 8.39 2k7iA20 PHE 4 HA 0.24 0.36 0.93 -0.75 4.62 5.39 2k7iA20 PHE 4 HB2 0.04 -0.01 0.19 -0.04 3.15 3.32 2k7iA20 PHE 4 HB3 0.08 -0.01 0.00 -0.04 3.06 3.09 2k7iA20 PHE 4 HD2 0.13 0.02 -0.03 -0.04 7.28 7.36 2k7iA20 PHE 4 HE2 -0.10 0.03 -0.06 -0.04 7.38 7.20 2k7iA20 PHE 4 HZ -0.37 0.02 -0.07 -0.04 7.32 6.86 2k7iA20 GLU 5 H 0.20 0.51 0.26 -0.55 8.60 9.03 2k7iA20 GLU 5 HA 0.16 0.13 0.75 -0.75 4.29 4.57 2k7iA20 GLU 5 HB2 0.12 -0.03 0.13 -0.04 2.09 2.27 2k7iA20 GLU 5 HB3 0.14 0.03 -0.03 -0.04 1.99 2.09 2k7iA20 GLU 5 HG2 0.07 0.04 -0.07 -0.04 2.34 2.34 2k7iA20 GLU 5 HG3 0.06 -0.01 -0.18 -0.04 2.34 2.18 2k7iA20 ILE 6 H 0.17 0.24 0.17 -0.55 8.25 8.28 2k7iA20 ILE 6 HA 0.19 0.09 0.75 -0.75 4.18 4.45 2k7iA20 ILE 6 HB 0.11 0.01 0.16 -0.04 1.89 2.13 2k7iA20 ILE 6 HG12 0.09 -0.04 -0.14 -0.04 1.49 1.36 2k7iA20 ILE 6 HG13 0.13 0.11 -0.06 -0.04 1.21 1.34 2k7iA20 ILE 6 HG23 0.13 -0.01 -0.15 -0.04 0.93 0.86 2k7iA20 ILE 6 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 2k7iA20 TYR 7 H -0.10 0.66 0.40 -0.55 8.29 8.69 2k7iA20 TYR 7 HA 0.05 0.15 0.78 -0.75 4.56 4.79 2k7iA20 TYR 7 HB2 0.00 0.03 0.11 -0.04 3.06 3.17 2k7iA20 TYR 7 HB3 0.03 -0.00 -0.15 -0.04 2.98 2.81 2k7iA20 TYR 7 HD2 0.01 0.08 -0.33 -0.04 7.15 6.88 2k7iA20 TYR 7 HE2 -0.01 -0.07 -0.13 -0.04 6.85 6.60 2k7iA20 GLN 8 H 0.10 0.22 0.15 -0.55 8.47 8.40 2k7iA20 GLN 8 HA -0.24 0.22 0.52 -0.75 4.36 4.10 2k7iA20 GLN 8 HB2 -0.71 -0.01 -0.27 -0.04 2.15 1.11 2k7iA20 GLN 8 HB3 -0.63 -0.05 -0.08 -0.04 2.02 1.22 2k7iA20 GLN 8 HG2 -0.11 -0.04 -0.03 -0.04 2.40 2.18 2k7iA20 GLN 8 HG3 -0.17 0.16 -0.28 -0.04 2.39 2.06 2k7iA20 GLN 8 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2k7iA20 GLN 8 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.51 2k7iA20 ASP 9 H -0.09 0.63 0.20 -0.55 8.40 8.60 2k7iA20 ASP 9 HA 0.17 0.15 0.55 -0.75 4.63 4.75 2k7iA20 ASP 9 HB2 0.10 0.12 0.07 -0.04 2.71 2.96 2k7iA20 ASP 9 HB3 0.01 -0.06 0.11 -0.04 2.70 2.72 2k7iA20 LYS 10 H 0.03 0.19 0.17 -0.55 8.42 8.26 2k7iA20 LYS 10 HA -0.00 0.13 0.40 -0.75 4.32 4.10 2k7iA20 LYS 10 HB2 0.00 0.07 0.06 -0.04 1.87 1.96 2k7iA20 LYS 10 HB3 0.00 0.04 0.14 -0.04 1.79 1.94 2k7iA20 LYS 10 HG2 0.01 0.06 0.06 -0.04 1.46 1.54 2k7iA20 LYS 10 HG3 0.02 -0.16 0.14 -0.04 1.46 1.42 2k7iA20 LYS 10 HD2 0.01 0.02 -0.02 -0.04 1.69 1.67 2k7iA20 LYS 10 HD3 0.01 0.03 -0.18 -0.04 1.68 1.50 2k7iA20 LYS 10 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2k7iA20 LYS 10 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2k7iA20 ALA 11 H 0.01 0.03 -0.27 -0.55 8.40 7.61 2k7iA20 ALA 11 HA -0.00 0.14 0.44 -0.75 4.34 4.16 2k7iA20 ALA 11 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2k7iA20 GLY 12 H -0.03 0.33 -0.77 -0.55 8.43 7.41 2k7iA20 GLY 12 HA2 -0.11 0.04 0.22 -0.51 4.01 3.65 2k7iA20 GLY 12 HA3 -0.04 0.07 0.48 -0.51 4.01 4.00 2k7iA20 GLU 13 H -0.08 0.08 -0.09 -0.55 8.60 7.96 2k7iA20 GLU 13 HA -0.00 0.25 0.70 -0.75 4.29 4.48 2k7iA20 GLU 13 HB2 -0.02 -0.16 0.01 -0.04 2.09 1.88 2k7iA20 GLU 13 HB3 -0.00 0.14 -0.11 -0.04 1.99 1.98 2k7iA20 GLU 13 HG2 -0.01 -0.04 -0.40 -0.04 2.34 1.85 2k7iA20 GLU 13 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 2k7iA20 TYR 14 H 0.15 0.30 0.11 -0.55 8.29 8.30 2k7iA20 TYR 14 HA -0.05 0.12 0.41 -0.75 4.56 4.28 2k7iA20 TYR 14 HB2 0.02 0.08 -0.03 -0.04 3.06 3.09 2k7iA20 TYR 14 HB3 0.03 -0.03 -0.26 -0.04 2.98 2.68 2k7iA20 TYR 14 HD2 0.01 0.12 -0.02 -0.04 7.15 7.22 2k7iA20 TYR 14 HE2 0.02 0.06 -0.01 -0.04 6.85 6.87 2k7iA20 ARG 15 H -0.21 0.69 0.37 -0.55 8.46 8.75 2k7iA20 ARG 15 HA -0.13 -0.04 0.77 -0.75 4.34 4.19 2k7iA20 ARG 15 HB2 -0.71 -0.02 -0.04 -0.04 1.90 1.09 2k7iA20 ARG 15 HB3 -0.29 0.00 -0.10 -0.04 1.80 1.37 2k7iA20 ARG 15 HG2 -0.08 -0.03 -0.64 -0.04 1.67 0.87 2k7iA20 ARG 15 HG3 -0.10 -0.05 -0.82 -0.04 1.67 0.66 2k7iA20 ARG 15 HD2 -0.03 -0.11 -0.10 -0.04 3.22 2.94 2k7iA20 ARG 15 HD3 -0.01 0.08 -0.13 -0.04 3.22 3.12 2k7iA20 PHE 16 H -0.33 0.10 0.22 -0.55 8.34 7.77 2k7iA20 PHE 16 HA -0.04 0.38 1.04 -0.75 4.62 5.24 2k7iA20 PHE 16 HB2 0.12 0.07 -0.10 -0.04 3.15 3.20 2k7iA20 PHE 16 HB3 0.04 -0.03 -0.05 -0.04 3.06 2.97 2k7iA20 PHE 16 HD2 0.17 0.02 -0.14 -0.04 7.28 7.28 2k7iA20 PHE 16 HE2 0.18 0.01 -0.02 -0.04 7.38 7.50 2k7iA20 PHE 16 HZ -0.04 0.02 -0.03 -0.04 7.32 7.24 2k7iA20 ARG 17 H 0.22 0.56 0.30 -0.55 8.46 8.98 2k7iA20 ARG 17 HA -0.58 0.12 0.85 -0.75 4.34 3.99 2k7iA20 ARG 17 HB2 -0.12 0.21 0.28 -0.04 1.90 2.23 2k7iA20 ARG 17 HB3 0.08 -0.08 0.11 -0.04 1.80 1.87 2k7iA20 ARG 17 HG2 0.29 0.14 0.14 -0.04 1.67 2.20 2k7iA20 ARG 17 HG3 0.05 -0.08 -0.10 -0.04 1.67 1.51 2k7iA20 ARG 17 HD2 -0.04 0.01 -0.06 -0.04 3.22 3.09 2k7iA20 ARG 17 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.15 2k7iA20 PHE 18 H -0.50 0.43 0.30 -0.55 8.34 8.02 2k7iA20 PHE 18 HA -0.22 0.29 1.01 -0.75 4.62 4.94 2k7iA20 PHE 18 HB2 0.06 -0.02 -0.08 -0.04 3.15 3.07 2k7iA20 PHE 18 HB3 0.01 -0.06 0.09 -0.04 3.06 3.06 2k7iA20 PHE 18 HD2 -0.37 0.01 -0.13 -0.04 7.28 6.75 2k7iA20 PHE 18 HE2 -0.35 -0.00 -0.19 -0.04 7.38 6.79 2k7iA20 PHE 18 HZ -0.70 -0.00 -0.09 -0.04 7.32 6.48 2k7iA20 LYS 19 H -0.45 0.30 0.30 -0.55 8.42 8.02 2k7iA20 LYS 19 HA -0.21 0.22 0.81 -0.75 4.32 4.39 2k7iA20 LYS 19 HB2 -0.16 -0.16 0.24 -0.04 1.87 1.75 2k7iA20 LYS 19 HB3 -0.12 -0.04 0.15 -0.04 1.79 1.75 2k7iA20 LYS 19 HG2 -0.06 0.05 0.00 -0.04 1.46 1.41 2k7iA20 LYS 19 HG3 -0.05 0.03 -0.01 -0.04 1.46 1.39 2k7iA20 LYS 19 HD2 -0.10 -0.01 -0.21 -0.04 1.69 1.34 2k7iA20 LYS 19 HD3 -0.05 -0.03 -0.14 -0.04 1.68 1.43 2k7iA20 LYS 19 HE2 -0.07 -0.09 -0.32 -0.04 2.99 2.47 2k7iA20 LYS 19 HE3 -0.06 0.01 -0.33 -0.04 2.99 2.56 2k7iA20 ALA 20 H -0.13 0.31 0.19 -0.55 8.40 8.22 2k7iA20 ALA 20 HA -0.05 0.23 0.74 -0.75 4.34 4.51 2k7iA20 ALA 20 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.37 2k7iA20 SER 21 H 0.01 0.11 0.20 -0.55 8.46 8.22 2k7iA20 SER 21 HA -0.09 0.14 0.35 -0.75 4.49 4.13 2k7iA20 SER 21 HB2 -0.05 0.08 0.07 -0.04 3.95 4.00 2k7iA20 SER 21 HB3 -0.01 0.04 0.07 -0.04 3.93 3.98 2k7iA20 ASN 22 H -0.03 -0.08 0.04 -0.55 8.53 7.92 2k7iA20 ASN 22 HA -0.03 0.26 0.65 -0.75 4.76 4.88 2k7iA20 ASN 22 HB2 -0.02 -0.06 0.05 -0.04 2.88 2.81 2k7iA20 ASN 22 HB3 -0.02 0.09 0.14 -0.04 2.79 2.95 2k7iA20 ASN 22 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.98 2k7iA20 ASN 22 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 2k7iA20 GLY 23 H -0.04 0.17 -0.54 -0.55 8.43 7.47 2k7iA20 GLY 23 HA2 -0.05 0.07 0.21 -0.51 4.01 3.72 2k7iA20 GLY 23 HA3 -0.04 0.17 0.58 -0.51 4.01 4.21 2k7iA20 GLU 24 H -0.04 -0.19 -0.24 -0.55 8.60 7.59 2k7iA20 GLU 24 HA -0.04 0.19 0.58 -0.75 4.29 4.27 2k7iA20 GLU 24 HB2 -0.04 -0.17 0.02 -0.04 2.09 1.86 2k7iA20 GLU 24 HB3 -0.03 0.15 -0.01 -0.04 1.99 2.05 2k7iA20 GLU 24 HG2 -0.03 -0.12 -0.10 -0.04 2.34 2.06 2k7iA20 GLU 24 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 2k7iA20 THR 25 H -0.04 0.20 0.14 -0.55 8.28 8.03 2k7iA20 THR 25 HA -0.09 0.19 0.97 -0.75 4.39 4.70 2k7iA20 THR 25 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 2k7iA20 THR 25 HG23 -0.06 -0.01 -0.07 -0.04 1.22 1.04 2k7iA20 MET 26 H -0.05 0.47 0.30 -0.55 8.47 8.64 2k7iA20 MET 26 HA 0.03 0.17 0.78 -0.75 4.52 4.75 2k7iA20 MET 26 HB2 0.09 0.01 -0.01 -0.04 2.15 2.20 2k7iA20 MET 26 HB3 -0.00 -0.03 -0.11 -0.04 2.03 1.85 2k7iA20 MET 26 HG2 -0.03 0.00 -0.11 -0.04 2.63 2.45 2k7iA20 MET 26 HG3 -0.14 0.05 -0.15 -0.04 2.56 2.28 2k7iA20 MET 26 HE3 0.41 -0.00 -0.15 -0.04 2.10 2.31 2k7iA20 PHE 27 H 0.03 0.20 0.31 -0.55 8.34 8.32 2k7iA20 PHE 27 HA 0.03 0.15 0.29 -0.75 4.62 4.34 2k7iA20 PHE 27 HB2 0.02 0.04 0.16 -0.04 3.15 3.33 2k7iA20 PHE 27 HB3 0.06 0.07 -0.02 -0.04 3.06 3.13 2k7iA20 PHE 27 HD2 0.07 0.05 -0.25 -0.04 7.28 7.11 2k7iA20 PHE 27 HE2 -0.04 -0.00 -0.12 -0.04 7.38 7.18 2k7iA20 PHE 27 HZ 0.47 -0.00 -0.17 -0.04 7.32 7.57 2k7iA20 SER 28 H 0.21 0.33 0.18 -0.55 8.46 8.64 2k7iA20 SER 28 HA -0.22 0.12 0.61 -0.75 4.49 4.25 2k7iA20 SER 28 HB2 0.05 0.02 -0.03 -0.04 3.95 3.95 2k7iA20 SER 28 HB3 0.06 0.00 -0.02 -0.04 3.93 3.93 2k7iA20 SER 29 H -0.17 0.33 0.17 -0.55 8.46 8.25 2k7iA20 SER 29 HA 0.01 0.11 0.61 -0.75 4.49 4.47 2k7iA20 SER 29 HB2 -0.69 0.14 0.21 -0.04 3.95 3.57 2k7iA20 SER 29 HB3 -0.34 -0.09 0.22 -0.04 3.93 3.68 2k7iA20 GLU 30 H -0.01 0.14 0.19 -0.55 8.60 8.37 2k7iA20 GLU 30 HA 0.01 0.17 0.60 -0.75 4.29 4.31 2k7iA20 GLU 30 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 2k7iA20 GLU 30 HB3 0.02 0.05 0.11 -0.04 1.99 2.12 2k7iA20 GLU 30 HG2 0.02 -0.06 0.12 -0.04 2.34 2.38 2k7iA20 GLU 30 HG3 0.05 -0.03 -0.14 -0.04 2.34 2.17 2k7iA20 GLY 31 H -0.00 -0.16 -0.09 -0.55 8.43 7.64 2k7iA20 GLY 31 HA2 0.02 0.18 0.12 -0.51 4.01 3.82 2k7iA20 GLY 31 HA3 0.03 0.17 0.53 -0.51 4.01 4.23 2k7iA20 TYR 32 H 0.14 -0.14 0.10 -0.55 8.29 7.84 2k7iA20 TYR 32 HA 0.03 0.04 0.36 -0.75 4.56 4.24 2k7iA20 TYR 32 HB2 0.11 -0.03 0.13 -0.04 3.06 3.22 2k7iA20 TYR 32 HB3 0.13 -0.07 0.00 -0.04 2.98 3.00 2k7iA20 TYR 32 HD2 0.08 -0.02 -0.06 -0.04 7.15 7.10 2k7iA20 TYR 32 HE2 0.04 0.02 0.01 -0.04 6.85 6.88 2k7iA20 LYS 33 H 0.13 0.05 -0.21 -0.55 8.42 7.83 2k7iA20 LYS 33 HA -0.07 0.17 0.68 -0.75 4.32 4.35 2k7iA20 LYS 33 HB2 -0.46 0.17 -0.16 -0.04 1.87 1.38 2k7iA20 LYS 33 HB3 -0.28 -0.19 0.04 -0.04 1.79 1.31 2k7iA20 LYS 33 HG2 -0.17 -0.02 -0.01 -0.04 1.46 1.21 2k7iA20 LYS 33 HG3 -0.11 -0.06 -0.14 -0.04 1.46 1.11 2k7iA20 LYS 33 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.56 2k7iA20 LYS 33 HD3 -0.08 0.04 0.10 -0.04 1.68 1.71 2k7iA20 LYS 33 HE2 -0.17 0.16 0.14 -0.04 2.99 3.08 2k7iA20 LYS 33 HE3 -0.15 -0.04 0.03 -0.04 2.99 2.79 2k7iA20 ALA 34 H 0.01 0.13 0.15 -0.55 8.40 8.14 2k7iA20 ALA 34 HA -0.29 0.27 0.80 -0.75 4.34 4.36 2k7iA20 ALA 34 HB3 -0.17 0.01 -0.02 -0.04 1.41 1.19 2k7iA20 LYS 35 H -0.59 0.24 0.15 -0.55 8.42 7.67 2k7iA20 LYS 35 HA -0.02 0.13 0.36 -0.75 4.32 4.04 2k7iA20 LYS 35 HB2 -0.18 0.09 0.07 -0.04 1.87 1.81 2k7iA20 LYS 35 HB3 -0.23 -0.03 0.16 -0.04 1.79 1.65 2k7iA20 LYS 35 HG2 -0.00 0.07 -0.03 -0.04 1.46 1.46 2k7iA20 LYS 35 HG3 -0.05 -0.01 -0.27 -0.04 1.46 1.09 2k7iA20 LYS 35 HD2 0.03 -0.10 0.01 -0.04 1.69 1.60 2k7iA20 LYS 35 HD3 0.11 0.07 -0.06 -0.04 1.68 1.76 2k7iA20 LYS 35 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2k7iA20 LYS 35 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 2k7iA20 ALA 36 H -0.12 0.15 0.02 -0.55 8.40 7.90 2k7iA20 ALA 36 HA -0.11 0.13 0.48 -0.75 4.34 4.09 2k7iA20 ALA 36 HB3 -0.01 0.04 0.07 -0.04 1.41 1.48 2k7iA20 SER 37 H 0.00 0.03 -0.39 -0.55 8.46 7.56 2k7iA20 SER 37 HA 0.25 0.10 0.32 -0.75 4.49 4.40 2k7iA20 SER 37 HB2 0.07 -0.12 0.08 -0.04 3.95 3.94 2k7iA20 SER 37 HB3 0.11 0.07 0.03 -0.04 3.93 4.10 2k7iA20 ALA 38 H 0.05 0.22 -0.51 -0.55 8.40 7.62 2k7iA20 ALA 38 HA 0.18 0.00 0.46 -0.75 4.34 4.23 2k7iA20 ALA 38 HB3 0.12 0.06 0.05 -0.04 1.41 1.60 2k7iA20 ILE 39 H -0.13 0.44 0.00 -0.55 8.25 8.01 2k7iA20 ILE 39 HA -0.26 0.04 0.44 -0.75 4.18 3.64 2k7iA20 ILE 39 HB -0.31 0.10 0.18 -0.04 1.89 1.82 2k7iA20 ILE 39 HG12 -0.12 0.02 0.03 -0.04 1.49 1.38 2k7iA20 ILE 39 HG13 -0.13 -0.01 0.05 -0.04 1.21 1.08 2k7iA20 ILE 39 HG23 -0.24 0.01 -0.13 -0.04 0.93 0.52 2k7iA20 ILE 39 HD13 -0.08 -0.02 0.03 -0.04 0.88 0.76 2k7iA20 HIS 40 H -0.23 0.43 -0.16 -0.55 8.41 7.90 2k7iA20 HIS 40 HA -0.08 0.04 0.31 -0.75 4.63 4.15 2k7iA20 HIS 40 HB2 0.03 0.02 0.08 -0.04 3.26 3.36 2k7iA20 HIS 40 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 2k7iA20 HIS 40 HD2 -0.00 -0.11 -0.26 -0.04 6.97 6.56 2k7iA20 HIS 40 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2k7iA20 ALA 41 H -0.01 0.43 -0.30 -0.55 8.40 7.96 2k7iA20 ALA 41 HA -0.14 0.04 0.52 -0.75 4.34 4.00 2k7iA20 ALA 41 HB3 -0.18 0.05 0.18 -0.04 1.41 1.41 2k7iA20 ILE 42 H -0.52 0.64 -0.00 -0.55 8.25 7.82 2k7iA20 ILE 42 HA -0.64 -0.04 0.29 -0.75 4.18 3.04 2k7iA20 ILE 42 HB -0.50 0.13 0.19 -0.04 1.89 1.67 2k7iA20 ILE 42 HG12 -1.09 -0.06 -0.00 -0.04 1.49 0.29 2k7iA20 ILE 42 HG13 -1.48 0.13 0.10 -0.04 1.21 -0.08 2k7iA20 ILE 42 HG23 -1.09 -0.02 -0.00 -0.04 0.93 -0.22 2k7iA20 ILE 42 HD13 -0.41 -0.03 -0.13 -0.04 0.88 0.27 2k7iA20 GLU 43 H -0.22 0.38 -0.57 -0.55 8.60 7.64 2k7iA20 GLU 43 HA -0.15 -0.01 0.39 -0.75 4.29 3.77 2k7iA20 GLU 43 HB2 -0.04 0.21 0.14 -0.04 2.09 2.36 2k7iA20 GLU 43 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 2k7iA20 GLU 43 HG2 -0.09 -0.04 -0.02 -0.04 2.34 2.14 2k7iA20 GLU 43 HG3 -0.13 0.23 -0.14 -0.04 2.34 2.26 2k7iA20 SER 44 H -0.12 0.49 -0.10 -0.55 8.46 8.18 2k7iA20 SER 44 HA -0.06 0.02 0.51 -0.75 4.49 4.20 2k7iA20 SER 44 HB2 -0.11 0.31 0.22 -0.04 3.95 4.33 2k7iA20 SER 44 HB3 -0.07 -0.07 0.01 -0.04 3.93 3.76 2k7iA20 ILE 45 H -0.19 0.33 -0.37 -0.55 8.25 7.47 2k7iA20 ILE 45 HA -0.07 0.00 0.39 -0.75 4.18 3.75 2k7iA20 ILE 45 HB -0.27 0.09 0.07 -0.04 1.89 1.74 2k7iA20 ILE 45 HG12 -0.29 0.08 0.09 -0.04 1.49 1.32 2k7iA20 ILE 45 HG13 -0.30 -0.05 0.01 -0.04 1.21 0.82 2k7iA20 ILE 45 HG23 0.06 -0.02 -0.01 -0.04 0.93 0.91 2k7iA20 ILE 45 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2k7iA20 LYS 46 H -0.15 0.43 -0.06 -0.55 8.42 8.08 2k7iA20 LYS 46 HA -0.00 0.00 0.30 -0.75 4.32 3.86 2k7iA20 LYS 46 HB2 -0.06 0.12 0.06 -0.04 1.87 1.95 2k7iA20 LYS 46 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 2k7iA20 LYS 46 HG2 -0.18 0.18 0.07 -0.04 1.46 1.49 2k7iA20 LYS 46 HG3 -0.08 -0.05 -0.00 -0.04 1.46 1.28 2k7iA20 LYS 46 HD2 -0.11 -0.09 -0.04 -0.04 1.69 1.41 2k7iA20 LYS 46 HD3 -0.20 -0.05 -0.02 -0.04 1.68 1.37 2k7iA20 LYS 46 HE2 0.05 0.03 0.03 -0.04 2.99 3.06 2k7iA20 LYS 46 HE3 0.21 -0.02 -0.03 -0.04 2.99 3.11 2k7iA20 ARG 47 H -0.05 0.24 -0.60 -0.55 8.46 7.49 2k7iA20 ARG 47 HA -0.02 0.03 0.32 -0.75 4.34 3.92 2k7iA20 ARG 47 HB2 -0.03 0.11 0.17 -0.04 1.90 2.11 2k7iA20 ARG 47 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.72 2k7iA20 ARG 47 HG2 -0.05 0.36 0.18 -0.04 1.67 2.13 2k7iA20 ARG 47 HG3 -0.03 -0.08 0.04 -0.04 1.67 1.56 2k7iA20 ARG 47 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2k7iA20 ARG 47 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.08 2k7iA20 ASN 48 H -0.02 0.12 0.01 -0.55 8.53 8.10 2k7iA20 ASN 48 HA -0.00 0.10 0.47 -0.75 4.76 4.57 2k7iA20 ASN 48 HB2 -0.01 0.20 -0.24 -0.04 2.88 2.80 2k7iA20 ASN 48 HB3 -0.01 -0.02 -0.10 -0.04 2.79 2.62 2k7iA20 ASN 48 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.93 2k7iA20 ASN 48 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 2k7iA20 SER 49 H -0.02 0.37 0.20 -0.55 8.46 8.47 2k7iA20 SER 49 HA -0.02 0.06 0.43 -0.75 4.49 4.20 2k7iA20 SER 49 HB2 -0.04 0.04 0.23 -0.04 3.95 4.14 2k7iA20 SER 49 HB3 -0.02 0.09 0.20 -0.04 3.93 4.15 2k7iA20 ALA 50 H 0.00 0.14 -0.13 -0.55 8.40 7.87 2k7iA20 ALA 50 HA 0.00 0.10 0.50 -0.75 4.34 4.20 2k7iA20 ALA 50 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2k7iA20 GLY 51 H 0.00 0.18 -0.47 -0.55 8.43 7.59 2k7iA20 GLY 51 HA2 0.01 0.13 0.72 -0.51 4.01 4.35 2k7iA20 GLY 51 HA3 0.00 -0.04 0.28 -0.51 4.01 3.75 2k7iA20 ALA 52 H -0.01 0.12 -0.20 -0.55 8.40 7.77 2k7iA20 ALA 52 HA -0.01 -0.05 0.47 -0.75 4.34 4.00 2k7iA20 ALA 52 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2k7iA20 ASP 53 H -0.01 0.03 0.16 -0.55 8.40 8.03 2k7iA20 ASP 53 HA -0.01 0.10 0.28 -0.75 4.63 4.24 2k7iA20 ASP 53 HB2 -0.01 0.04 0.11 -0.04 2.71 2.82 2k7iA20 ASP 53 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 2k7iA20 THR 54 H -0.01 0.15 0.08 -0.55 8.28 7.96 2k7iA20 THR 54 HA -0.02 0.17 0.87 -0.75 4.39 4.66 2k7iA20 THR 54 HB -0.00 -0.03 0.17 -0.04 4.32 4.42 2k7iA20 THR 54 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2k7iA20 VAL 55 H -0.02 0.23 -0.01 -0.55 8.24 7.90 2k7iA20 VAL 55 HA -0.01 0.10 0.63 -0.75 4.13 4.10 2k7iA20 VAL 55 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 2k7iA20 VAL 55 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 2k7iA20 VAL 55 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.79 2k7iA20 ASP 56 H -0.01 0.22 0.16 -0.55 8.40 8.23 2k7iA20 ASP 56 HA -0.01 0.13 0.88 -0.75 4.63 4.88 2k7iA20 ASP 56 HB2 -0.00 0.11 0.01 -0.04 2.71 2.79 2k7iA20 ASP 56 HB3 -0.00 0.08 0.12 -0.04 2.70 2.86 2k7iA20 LEU 57 H -0.01 0.24 0.14 -0.55 8.37 8.20 2k7iA20 LEU 57 HA -0.00 0.19 0.84 -0.75 4.35 4.63 2k7iA20 LEU 57 HB2 -0.00 0.06 0.11 -0.04 1.64 1.77 2k7iA20 LEU 57 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 2k7iA20 LEU 57 HG -0.01 0.05 -0.00 -0.04 1.64 1.63 2k7iA20 LEU 57 HD13 -0.01 0.03 -0.12 -0.04 0.93 0.79 2k7iA20 LEU 57 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2k7iA20 THR 58 H -0.00 0.07 0.13 -0.55 8.28 7.93 2k7iA20 THR 58 HA -0.00 0.34 0.01 -0.75 4.39 3.99 2k7iA20 THR 58 HB -0.00 -0.02 0.10 -0.04 4.32 4.36 2k7iA20 THR 58 HG23 -0.00 -0.00 0.00 -0.04 1.22 1.18 2k7iA20 THR 59 H -0.00 -0.21 -0.25 -0.55 8.28 7.27 2k7iA20 THR 59 HA 0.00 0.29 0.74 -0.75 4.39 4.67 2k7iA20 THR 59 HB 0.00 0.06 0.03 -0.04 4.32 4.37 2k7iA20 THR 59 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 2k7iA20 MET 60 H -0.00 -0.25 -0.29 -0.55 8.47 7.39 2k7iA20 MET 60 HA -0.00 0.13 0.49 -0.75 4.52 4.39 2k7iA20 MET 60 HB2 -0.00 -0.08 0.02 -0.04 2.15 2.05 2k7iA20 MET 60 HB3 -0.00 -0.00 0.03 -0.04 2.03 2.01 2k7iA20 MET 60 HG2 -0.00 0.03 0.03 -0.04 2.63 2.64 2k7iA20 MET 60 HG3 -0.00 0.03 -0.11 -0.04 2.56 2.44 2k7iA20 MET 60 HE3 -0.00 0.01 0.05 -0.04 2.10 2.12 2k7iA20 THR 61 H -0.00 0.08 -0.17 -0.55 8.28 7.64 2k7iA20 THR 61 HA -0.00 0.22 0.79 -0.75 4.39 4.65 2k7iA20 THR 61 HB -0.00 0.02 0.01 -0.04 4.32 4.31 2k7iA20 THR 61 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.06 2k7iA20 ALA 62 H -0.00 0.17 0.08 -0.55 8.40 8.10 2k7iA20 ALA 62 HA -0.00 0.19 0.33 -0.75 4.34 4.11 2k7iA20 ALA 62 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.30