============================================================================= 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 -9.490 7.765 4.743 -99.200 -91.000 PHE 4 1.000 -1.307 4.809 5.699 -99.200 -91.000 TYR 7 0.840 -2.532 -7.344 8.740 -99.200 -91.000 TYR 14 0.840 6.843 -8.197 10.672 -99.200 -91.000 PHE 16 1.000 3.039 0.412 4.211 -99.200 -91.000 PHE 18 1.000 -5.336 5.286 3.214 -99.200 -91.000 PHE 27 1.000 -1.393 0.527 0.448 -99.200 -91.000 TYR 32 0.840 11.438 0.284 2.731 -99.200 -91.000 HIS 40 0.900 11.559 4.641 10.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7iA4 MET 1 H -0.05 0.00 -0.04 -0.55 8.47 7.83 2k7iA4 MET 1 HA -0.12 -0.03 0.22 -0.75 4.52 3.84 2k7iA4 MET 1 HB2 -0.23 0.02 0.07 -0.04 2.15 1.97 2k7iA4 MET 1 HB3 -0.53 -0.07 0.11 -0.04 2.03 1.50 2k7iA4 MET 1 HG2 -0.63 -0.08 -0.17 -0.04 2.63 1.71 2k7iA4 MET 1 HG3 -0.22 0.00 0.02 -0.04 2.56 2.32 2k7iA4 MET 1 HE3 -0.14 0.01 0.01 -0.04 2.10 1.94 2k7iA4 TYR 2 H -0.25 0.30 0.11 -0.55 8.29 7.90 2k7iA4 TYR 2 HA -0.04 0.13 0.33 -0.75 4.56 4.23 2k7iA4 TYR 2 HB2 -0.25 -0.04 -0.23 -0.04 3.06 2.51 2k7iA4 TYR 2 HB3 -0.14 -0.01 -0.44 -0.04 2.98 2.35 2k7iA4 TYR 2 HD2 0.03 -0.17 -0.21 -0.04 7.15 6.77 2k7iA4 TYR 2 HE2 0.13 -0.00 -0.03 -0.04 6.85 6.90 2k7iA4 LYS 3 H 0.11 0.19 0.13 -0.55 8.42 8.30 2k7iA4 LYS 3 HA 0.27 0.15 0.63 -0.75 4.32 4.61 2k7iA4 LYS 3 HB2 0.18 -0.01 0.09 -0.04 1.87 2.08 2k7iA4 LYS 3 HB3 0.15 0.15 -0.12 -0.04 1.79 1.92 2k7iA4 LYS 3 HG2 0.08 0.05 -0.16 -0.04 1.46 1.40 2k7iA4 LYS 3 HG3 0.08 -0.09 -0.28 -0.04 1.46 1.13 2k7iA4 LYS 3 HD2 0.08 -0.09 -0.34 -0.04 1.69 1.29 2k7iA4 LYS 3 HD3 0.11 0.12 -0.40 -0.04 1.68 1.47 2k7iA4 LYS 3 HE2 0.05 -0.01 -0.14 -0.04 2.99 2.84 2k7iA4 LYS 3 HE3 0.05 0.03 -0.11 -0.04 2.99 2.92 2k7iA4 PHE 4 H 0.38 0.18 0.16 -0.55 8.34 8.51 2k7iA4 PHE 4 HA 0.21 0.34 1.02 -0.75 4.62 5.44 2k7iA4 PHE 4 HB2 0.06 -0.03 0.18 -0.04 3.15 3.32 2k7iA4 PHE 4 HB3 0.11 -0.01 -0.01 -0.04 3.06 3.11 2k7iA4 PHE 4 HD2 0.19 0.01 -0.07 -0.04 7.28 7.36 2k7iA4 PHE 4 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 2k7iA4 PHE 4 HZ -0.38 0.02 -0.06 -0.04 7.32 6.85 2k7iA4 GLU 5 H 0.17 0.40 0.16 -0.55 8.60 8.79 2k7iA4 GLU 5 HA 0.18 0.14 0.84 -0.75 4.29 4.69 2k7iA4 GLU 5 HB2 0.16 -0.04 0.12 -0.04 2.09 2.29 2k7iA4 GLU 5 HB3 0.23 0.04 -0.05 -0.04 1.99 2.17 2k7iA4 GLU 5 HG2 0.08 0.04 -0.08 -0.04 2.34 2.35 2k7iA4 GLU 5 HG3 0.07 -0.02 -0.16 -0.04 2.34 2.19 2k7iA4 ILE 6 H 0.19 0.25 0.15 -0.55 8.25 8.30 2k7iA4 ILE 6 HA 0.19 0.17 0.97 -0.75 4.18 4.75 2k7iA4 ILE 6 HB 0.13 0.00 0.14 -0.04 1.89 2.13 2k7iA4 ILE 6 HG12 0.12 -0.03 -0.10 -0.04 1.49 1.44 2k7iA4 ILE 6 HG13 0.15 0.03 -0.13 -0.04 1.21 1.22 2k7iA4 ILE 6 HG23 0.16 -0.00 -0.08 -0.04 0.93 0.97 2k7iA4 ILE 6 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 2k7iA4 TYR 7 H -0.04 0.72 0.39 -0.55 8.29 8.82 2k7iA4 TYR 7 HA 0.08 0.07 0.41 -0.75 4.56 4.36 2k7iA4 TYR 7 HB2 0.00 -0.04 0.16 -0.04 3.06 3.15 2k7iA4 TYR 7 HB3 0.04 0.11 -0.07 -0.04 2.98 3.01 2k7iA4 TYR 7 HD2 0.01 0.10 -0.39 -0.04 7.15 6.84 2k7iA4 TYR 7 HE2 -0.01 -0.04 -0.13 -0.04 6.85 6.64 2k7iA4 GLN 8 H 0.13 0.22 0.13 -0.55 8.47 8.40 2k7iA4 GLN 8 HA -0.25 0.23 0.63 -0.75 4.36 4.22 2k7iA4 GLN 8 HB2 -0.74 0.01 -0.41 -0.04 2.15 0.97 2k7iA4 GLN 8 HB3 -0.93 -0.07 -0.11 -0.04 2.02 0.86 2k7iA4 GLN 8 HG2 -0.12 -0.05 -0.05 -0.04 2.40 2.13 2k7iA4 GLN 8 HG3 -0.17 0.20 -0.37 -0.04 2.39 2.01 2k7iA4 GLN 8 HE21 -0.72 0.07 -0.13 -0.04 6.97 6.15 2k7iA4 GLN 8 HE22 -0.15 0.01 -0.00 -0.04 7.69 7.51 2k7iA4 ASP 9 H -0.13 0.46 -0.08 -0.55 8.40 8.10 2k7iA4 ASP 9 HA 0.10 0.17 0.56 -0.75 4.63 4.70 2k7iA4 ASP 9 HB2 -0.04 0.18 0.08 -0.04 2.71 2.89 2k7iA4 ASP 9 HB3 -0.04 -0.12 0.10 -0.04 2.70 2.59 2k7iA4 LYS 10 H 0.03 0.20 0.14 -0.55 8.42 8.23 2k7iA4 LYS 10 HA -0.00 0.13 0.37 -0.75 4.32 4.06 2k7iA4 LYS 10 HB2 0.01 0.04 0.14 -0.04 1.87 2.01 2k7iA4 LYS 10 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2k7iA4 LYS 10 HG2 -0.00 0.02 0.07 -0.04 1.46 1.51 2k7iA4 LYS 10 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 2k7iA4 LYS 10 HD2 0.00 -0.00 -0.10 -0.04 1.69 1.55 2k7iA4 LYS 10 HD3 -0.00 0.01 -0.38 -0.04 1.68 1.27 2k7iA4 LYS 10 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2k7iA4 LYS 10 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2k7iA4 ALA 11 H -0.01 0.02 -0.34 -0.55 8.40 7.53 2k7iA4 ALA 11 HA -0.01 0.15 0.43 -0.75 4.34 4.16 2k7iA4 ALA 11 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2k7iA4 GLY 12 H -0.04 0.37 -0.78 -0.55 8.43 7.43 2k7iA4 GLY 12 HA2 -0.12 0.04 0.19 -0.51 4.01 3.61 2k7iA4 GLY 12 HA3 -0.04 0.10 0.55 -0.51 4.01 4.11 2k7iA4 GLU 13 H -0.08 0.05 -0.22 -0.55 8.60 7.81 2k7iA4 GLU 13 HA 0.00 0.20 0.33 -0.75 4.29 4.07 2k7iA4 GLU 13 HB2 -0.04 -0.15 0.11 -0.04 2.09 1.97 2k7iA4 GLU 13 HB3 -0.01 0.14 -0.03 -0.04 1.99 2.05 2k7iA4 GLU 13 HG2 0.00 0.11 -0.13 -0.04 2.34 2.28 2k7iA4 GLU 13 HG3 -0.01 -0.11 -0.23 -0.04 2.34 1.94 2k7iA4 TYR 14 H 0.08 0.31 0.21 -0.55 8.29 8.34 2k7iA4 TYR 14 HA -0.02 0.14 0.66 -0.75 4.56 4.59 2k7iA4 TYR 14 HB2 0.03 0.10 -0.03 -0.04 3.06 3.11 2k7iA4 TYR 14 HB3 0.05 -0.04 -0.20 -0.04 2.98 2.74 2k7iA4 TYR 14 HD2 0.03 0.09 -0.00 -0.04 7.15 7.23 2k7iA4 TYR 14 HE2 0.03 0.05 0.02 -0.04 6.85 6.91 2k7iA4 ARG 15 H 0.01 0.68 0.34 -0.55 8.46 8.93 2k7iA4 ARG 15 HA -0.03 -0.11 0.41 -0.75 4.34 3.85 2k7iA4 ARG 15 HB2 -0.21 -0.07 -0.05 -0.04 1.90 1.53 2k7iA4 ARG 15 HB3 -0.12 0.17 -0.22 -0.04 1.80 1.59 2k7iA4 ARG 15 HG2 -0.33 0.10 -0.04 -0.04 1.67 1.35 2k7iA4 ARG 15 HG3 -0.81 -0.07 -0.10 -0.04 1.67 0.64 2k7iA4 ARG 15 HD2 -0.27 -0.09 -0.15 -0.04 3.22 2.67 2k7iA4 ARG 15 HD3 -0.24 -0.02 -0.10 -0.04 3.22 2.81 2k7iA4 PHE 16 H -0.19 0.03 0.17 -0.55 8.34 7.79 2k7iA4 PHE 16 HA -0.02 0.36 1.00 -0.75 4.62 5.21 2k7iA4 PHE 16 HB2 0.12 0.07 -0.06 -0.04 3.15 3.24 2k7iA4 PHE 16 HB3 0.06 -0.03 0.00 -0.04 3.06 3.05 2k7iA4 PHE 16 HD2 0.21 0.03 -0.13 -0.04 7.28 7.35 2k7iA4 PHE 16 HE2 0.23 0.02 -0.11 -0.04 7.38 7.49 2k7iA4 PHE 16 HZ 0.05 0.04 -0.08 -0.04 7.32 7.29 2k7iA4 ARG 17 H 0.13 0.54 0.25 -0.55 8.46 8.83 2k7iA4 ARG 17 HA -0.67 0.21 0.92 -0.75 4.34 4.05 2k7iA4 ARG 17 HB2 0.03 -0.04 0.12 -0.04 1.90 1.96 2k7iA4 ARG 17 HB3 -0.15 0.11 0.20 -0.04 1.80 1.92 2k7iA4 ARG 17 HG2 -0.18 -0.06 0.07 -0.04 1.67 1.46 2k7iA4 ARG 17 HG3 -0.13 -0.02 -0.19 -0.04 1.67 1.29 2k7iA4 ARG 17 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 2k7iA4 ARG 17 HD3 0.28 0.00 -0.05 -0.04 3.22 3.41 2k7iA4 PHE 18 H -0.48 0.37 0.31 -0.55 8.34 7.99 2k7iA4 PHE 18 HA -0.42 0.21 1.03 -0.75 4.62 4.69 2k7iA4 PHE 18 HB2 -0.16 -0.01 -0.08 -0.04 3.15 2.86 2k7iA4 PHE 18 HB3 -0.03 -0.06 0.10 -0.04 3.06 3.03 2k7iA4 PHE 18 HD2 -0.45 -0.00 -0.09 -0.04 7.28 6.70 2k7iA4 PHE 18 HE2 -0.17 -0.03 -0.13 -0.04 7.38 7.02 2k7iA4 PHE 18 HZ -0.20 -0.02 -0.07 -0.04 7.32 6.99 2k7iA4 LYS 19 H -0.36 0.42 0.29 -0.55 8.42 8.21 2k7iA4 LYS 19 HA -0.26 0.27 0.79 -0.75 4.32 4.36 2k7iA4 LYS 19 HB2 -0.10 -0.23 0.16 -0.04 1.87 1.66 2k7iA4 LYS 19 HB3 -0.10 0.04 0.16 -0.04 1.79 1.85 2k7iA4 LYS 19 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 2k7iA4 LYS 19 HG3 -0.02 -0.00 -0.06 -0.04 1.46 1.34 2k7iA4 LYS 19 HD2 -0.10 0.00 -0.20 -0.04 1.69 1.35 2k7iA4 LYS 19 HD3 -0.02 -0.05 -0.14 -0.04 1.68 1.43 2k7iA4 LYS 19 HE2 -0.06 -0.01 -0.25 -0.04 2.99 2.62 2k7iA4 LYS 19 HE3 -0.05 0.00 -0.37 -0.04 2.99 2.53 2k7iA4 ALA 20 H -0.17 0.41 0.29 -0.55 8.40 8.37 2k7iA4 ALA 20 HA -0.34 0.17 0.71 -0.75 4.34 4.12 2k7iA4 ALA 20 HB3 -0.16 -0.01 -0.02 -0.04 1.41 1.19 2k7iA4 SER 21 H 0.27 0.18 0.09 -0.55 8.46 8.46 2k7iA4 SER 21 HA 0.06 0.46 0.41 -0.75 4.49 4.67 2k7iA4 SER 21 HB2 0.01 0.05 0.09 -0.04 3.95 4.05 2k7iA4 SER 21 HB3 0.03 -0.00 0.10 -0.04 3.93 4.02 2k7iA4 ASN 22 H 0.01 -0.01 -0.43 -0.55 8.53 7.56 2k7iA4 ASN 22 HA -0.00 0.19 0.56 -0.75 4.76 4.75 2k7iA4 ASN 22 HB2 -0.02 -0.06 0.02 -0.04 2.88 2.78 2k7iA4 ASN 22 HB3 -0.01 0.06 0.14 -0.04 2.79 2.93 2k7iA4 ASN 22 HD21 0.00 -0.08 -0.00 -0.04 7.03 6.91 2k7iA4 ASN 22 HD22 0.01 0.05 -0.02 -0.04 7.74 7.73 2k7iA4 GLY 23 H -0.01 0.44 -0.36 -0.55 8.43 7.95 2k7iA4 GLY 23 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 2k7iA4 GLY 23 HA3 -0.02 0.08 0.51 -0.51 4.01 4.07 2k7iA4 GLU 24 H -0.05 -0.08 -0.29 -0.55 8.60 7.64 2k7iA4 GLU 24 HA -0.05 0.15 0.54 -0.75 4.29 4.19 2k7iA4 GLU 24 HB2 -0.08 -0.13 -0.03 -0.04 2.09 1.81 2k7iA4 GLU 24 HB3 -0.06 0.11 0.00 -0.04 1.99 2.01 2k7iA4 GLU 24 HG2 -0.03 -0.02 -0.18 -0.04 2.34 2.07 2k7iA4 GLU 24 HG3 -0.03 0.00 -0.04 -0.04 2.34 2.23 2k7iA4 THR 25 H -0.05 0.20 0.18 -0.55 8.28 8.06 2k7iA4 THR 25 HA -0.14 0.25 0.92 -0.75 4.39 4.67 2k7iA4 THR 25 HB -0.04 -0.01 0.01 -0.04 4.32 4.25 2k7iA4 THR 25 HG23 -0.09 -0.04 0.04 -0.04 1.22 1.09 2k7iA4 MET 26 H -0.08 0.39 0.30 -0.55 8.47 8.53 2k7iA4 MET 26 HA 0.01 0.18 0.85 -0.75 4.52 4.80 2k7iA4 MET 26 HB2 0.06 0.01 0.04 -0.04 2.15 2.22 2k7iA4 MET 26 HB3 -0.04 0.01 -0.09 -0.04 2.03 1.86 2k7iA4 MET 26 HG2 -0.11 -0.00 -0.11 -0.04 2.63 2.37 2k7iA4 MET 26 HG3 -0.23 0.03 -0.15 -0.04 2.56 2.17 2k7iA4 MET 26 HE3 0.35 -0.00 -0.15 -0.04 2.10 2.25 2k7iA4 PHE 27 H 0.01 0.11 0.30 -0.55 8.34 8.21 2k7iA4 PHE 27 HA -0.01 0.10 0.18 -0.75 4.62 4.14 2k7iA4 PHE 27 HB2 -0.01 0.06 0.16 -0.04 3.15 3.31 2k7iA4 PHE 27 HB3 0.02 0.14 0.05 -0.04 3.06 3.23 2k7iA4 PHE 27 HD2 0.02 0.07 -0.32 -0.04 7.28 7.01 2k7iA4 PHE 27 HE2 -0.11 -0.03 -0.11 -0.04 7.38 7.08 2k7iA4 PHE 27 HZ 0.48 -0.02 -0.17 -0.04 7.32 7.57 2k7iA4 SER 28 H 0.13 0.28 0.17 -0.55 8.46 8.50 2k7iA4 SER 28 HA -0.27 0.12 0.68 -0.75 4.49 4.26 2k7iA4 SER 28 HB2 -0.06 -0.00 -0.02 -0.04 3.95 3.83 2k7iA4 SER 28 HB3 -0.02 0.00 0.06 -0.04 3.93 3.94 2k7iA4 SER 29 H -0.24 0.23 0.15 -0.55 8.46 8.04 2k7iA4 SER 29 HA 0.00 0.21 0.81 -0.75 4.49 4.76 2k7iA4 SER 29 HB2 -0.50 0.16 0.12 -0.04 3.95 3.68 2k7iA4 SER 29 HB3 -0.76 -0.25 0.27 -0.04 3.93 3.15 2k7iA4 GLU 30 H -0.04 0.15 0.17 -0.55 8.60 8.34 2k7iA4 GLU 30 HA -0.01 0.27 0.81 -0.75 4.29 4.61 2k7iA4 GLU 30 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 2k7iA4 GLU 30 HB3 0.01 0.06 0.09 -0.04 1.99 2.12 2k7iA4 GLU 30 HG2 0.04 0.07 0.04 -0.04 2.34 2.45 2k7iA4 GLU 30 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 2k7iA4 GLY 31 H -0.06 -0.05 -0.08 -0.55 8.43 7.70 2k7iA4 GLY 31 HA2 0.27 -0.13 0.14 -0.51 4.01 3.78 2k7iA4 GLY 31 HA3 0.17 0.35 -0.21 -0.51 4.01 3.81 2k7iA4 TYR 32 H 0.18 0.16 -0.77 -0.55 8.29 7.31 2k7iA4 TYR 32 HA 0.07 0.04 0.27 -0.75 4.56 4.19 2k7iA4 TYR 32 HB2 0.21 -0.06 -0.21 -0.04 3.06 2.96 2k7iA4 TYR 32 HB3 0.12 0.11 0.09 -0.04 2.98 3.27 2k7iA4 TYR 32 HD2 0.05 0.02 0.01 -0.04 7.15 7.19 2k7iA4 TYR 32 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2k7iA4 LYS 33 H 0.12 0.44 -0.18 -0.55 8.42 8.25 2k7iA4 LYS 33 HA -0.07 0.17 0.61 -0.75 4.32 4.27 2k7iA4 LYS 33 HB2 -0.38 0.10 -0.22 -0.04 1.87 1.33 2k7iA4 LYS 33 HB3 -0.12 -0.16 0.05 -0.04 1.79 1.51 2k7iA4 LYS 33 HG2 -0.14 -0.02 -0.03 -0.04 1.46 1.23 2k7iA4 LYS 33 HG3 -0.10 -0.03 -0.12 -0.04 1.46 1.17 2k7iA4 LYS 33 HD2 -0.10 0.04 0.12 -0.04 1.69 1.71 2k7iA4 LYS 33 HD3 -0.18 0.03 0.05 -0.04 1.68 1.54 2k7iA4 LYS 33 HE2 -0.08 -0.02 0.00 -0.04 2.99 2.85 2k7iA4 LYS 33 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 2k7iA4 ALA 34 H -0.01 0.16 0.18 -0.55 8.40 8.18 2k7iA4 ALA 34 HA -0.43 0.22 0.55 -0.75 4.34 3.92 2k7iA4 ALA 34 HB3 -0.33 0.01 0.03 -0.04 1.41 1.09 2k7iA4 LYS 35 H -0.55 0.21 0.16 -0.55 8.42 7.69 2k7iA4 LYS 35 HA 0.07 0.14 0.37 -0.75 4.32 4.15 2k7iA4 LYS 35 HB2 0.10 0.08 0.00 -0.04 1.87 2.01 2k7iA4 LYS 35 HB3 0.24 0.06 0.03 -0.04 1.79 2.08 2k7iA4 LYS 35 HG2 -0.11 -0.01 0.12 -0.04 1.46 1.42 2k7iA4 LYS 35 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 2k7iA4 LYS 35 HD2 0.09 0.04 -0.03 -0.04 1.69 1.74 2k7iA4 LYS 35 HD3 0.21 0.03 -0.01 -0.04 1.68 1.87 2k7iA4 LYS 35 HE2 0.08 0.05 0.00 -0.04 2.99 3.08 2k7iA4 LYS 35 HE3 0.06 -0.00 0.02 -0.04 2.99 3.02 2k7iA4 ALA 36 H -0.08 0.13 0.03 -0.55 8.40 7.93 2k7iA4 ALA 36 HA -0.05 0.14 0.51 -0.75 4.34 4.18 2k7iA4 ALA 36 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2k7iA4 SER 37 H 0.02 0.04 -0.29 -0.55 8.46 7.68 2k7iA4 SER 37 HA 0.27 0.10 0.43 -0.75 4.49 4.53 2k7iA4 SER 37 HB2 0.08 -0.13 0.12 -0.04 3.95 3.97 2k7iA4 SER 37 HB3 0.16 0.08 0.07 -0.04 3.93 4.20 2k7iA4 ALA 38 H 0.04 0.11 -0.55 -0.55 8.40 7.46 2k7iA4 ALA 38 HA 0.04 0.05 0.55 -0.75 4.34 4.22 2k7iA4 ALA 38 HB3 0.14 0.07 0.11 -0.04 1.41 1.68 2k7iA4 ILE 39 H -0.11 0.46 0.00 -0.55 8.25 8.06 2k7iA4 ILE 39 HA -0.26 0.04 0.54 -0.75 4.18 3.74 2k7iA4 ILE 39 HB -0.26 0.15 0.20 -0.04 1.89 1.94 2k7iA4 ILE 39 HG12 -0.11 0.01 0.05 -0.04 1.49 1.39 2k7iA4 ILE 39 HG13 -0.12 -0.01 0.07 -0.04 1.21 1.11 2k7iA4 ILE 39 HG23 -0.25 0.00 -0.14 -0.04 0.93 0.50 2k7iA4 ILE 39 HD13 -0.06 0.00 0.05 -0.04 0.88 0.83 2k7iA4 HIS 40 H -0.14 0.42 -0.17 -0.55 8.41 7.97 2k7iA4 HIS 40 HA -0.09 0.04 0.32 -0.75 4.63 4.15 2k7iA4 HIS 40 HB2 0.02 0.05 0.14 -0.04 3.26 3.43 2k7iA4 HIS 40 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 2k7iA4 HIS 40 HD2 -0.01 -0.09 -0.26 -0.04 6.97 6.56 2k7iA4 HIS 40 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 2k7iA4 ALA 41 H -0.07 0.40 -0.34 -0.55 8.40 7.84 2k7iA4 ALA 41 HA -0.22 0.05 0.47 -0.75 4.34 3.89 2k7iA4 ALA 41 HB3 -0.20 0.04 0.12 -0.04 1.41 1.33 2k7iA4 ILE 42 H -0.54 0.59 -0.10 -0.55 8.25 7.65 2k7iA4 ILE 42 HA -0.60 -0.03 0.33 -0.75 4.18 3.13 2k7iA4 ILE 42 HB -0.51 0.13 0.21 -0.04 1.89 1.68 2k7iA4 ILE 42 HG12 -1.20 -0.06 -0.00 -0.04 1.49 0.18 2k7iA4 ILE 42 HG13 -1.43 0.14 0.11 -0.04 1.21 -0.02 2k7iA4 ILE 42 HG23 -1.00 -0.02 0.01 -0.04 0.93 -0.13 2k7iA4 ILE 42 HD13 -0.38 -0.04 -0.10 -0.04 0.88 0.33 2k7iA4 GLU 43 H -0.22 0.34 -0.61 -0.55 8.60 7.55 2k7iA4 GLU 43 HA -0.14 -0.00 0.39 -0.75 4.29 3.78 2k7iA4 GLU 43 HB2 -0.06 0.26 0.14 -0.04 2.09 2.40 2k7iA4 GLU 43 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.88 2k7iA4 GLU 43 HG2 -0.11 -0.04 -0.02 -0.04 2.34 2.12 2k7iA4 GLU 43 HG3 -0.17 0.21 -0.15 -0.04 2.34 2.20 2k7iA4 SER 44 H -0.13 0.46 -0.14 -0.55 8.46 8.10 2k7iA4 SER 44 HA -0.06 0.02 0.52 -0.75 4.49 4.21 2k7iA4 SER 44 HB2 -0.12 0.33 0.21 -0.04 3.95 4.34 2k7iA4 SER 44 HB3 -0.07 -0.07 -0.01 -0.04 3.93 3.73 2k7iA4 ILE 45 H -0.17 0.31 -0.37 -0.55 8.25 7.47 2k7iA4 ILE 45 HA -0.05 -0.01 0.34 -0.75 4.18 3.71 2k7iA4 ILE 45 HB -0.21 0.10 0.08 -0.04 1.89 1.83 2k7iA4 ILE 45 HG12 -0.25 0.08 0.09 -0.04 1.49 1.37 2k7iA4 ILE 45 HG13 -0.25 -0.05 -0.00 -0.04 1.21 0.87 2k7iA4 ILE 45 HG23 0.10 -0.02 -0.02 -0.04 0.93 0.95 2k7iA4 ILE 45 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.79 2k7iA4 LYS 46 H -0.12 0.43 -0.13 -0.55 8.42 8.05 2k7iA4 LYS 46 HA -0.00 0.00 0.29 -0.75 4.32 3.85 2k7iA4 LYS 46 HB2 -0.05 0.12 0.06 -0.04 1.87 1.96 2k7iA4 LYS 46 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 2k7iA4 LYS 46 HG2 -0.14 0.19 0.09 -0.04 1.46 1.55 2k7iA4 LYS 46 HG3 -0.07 -0.05 0.01 -0.04 1.46 1.30 2k7iA4 LYS 46 HD2 -0.08 -0.09 -0.05 -0.04 1.69 1.43 2k7iA4 LYS 46 HD3 -0.14 -0.05 -0.02 -0.04 1.68 1.43 2k7iA4 LYS 46 HE2 0.03 0.03 0.03 -0.04 2.99 3.04 2k7iA4 LYS 46 HE3 0.13 -0.03 -0.03 -0.04 2.99 3.02 2k7iA4 ARG 47 H -0.04 0.24 -0.57 -0.55 8.46 7.54 2k7iA4 ARG 47 HA -0.01 0.05 0.31 -0.75 4.34 3.93 2k7iA4 ARG 47 HB2 -0.03 0.14 0.18 -0.04 1.90 2.16 2k7iA4 ARG 47 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2k7iA4 ARG 47 HG2 -0.02 -0.05 0.02 -0.04 1.67 1.57 2k7iA4 ARG 47 HG3 -0.04 0.36 0.14 -0.04 1.67 2.09 2k7iA4 ARG 47 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.16 2k7iA4 ARG 47 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2k7iA4 ASN 48 H -0.02 0.16 0.05 -0.55 8.53 8.18 2k7iA4 ASN 48 HA 0.00 0.13 0.59 -0.75 4.76 4.73 2k7iA4 ASN 48 HB2 -0.01 0.08 -0.41 -0.04 2.88 2.50 2k7iA4 ASN 48 HB3 -0.01 -0.00 -0.05 -0.04 2.79 2.69 2k7iA4 ASN 48 HD21 -0.00 0.13 0.06 -0.04 7.03 7.18 2k7iA4 ASN 48 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2k7iA4 SER 49 H -0.01 0.35 0.19 -0.55 8.46 8.45 2k7iA4 SER 49 HA -0.01 0.08 0.45 -0.75 4.49 4.25 2k7iA4 SER 49 HB2 -0.02 0.00 0.19 -0.04 3.95 4.08 2k7iA4 SER 49 HB3 0.00 0.10 0.18 -0.04 3.93 4.18 2k7iA4 ALA 50 H 0.02 0.17 -0.09 -0.55 8.40 7.96 2k7iA4 ALA 50 HA 0.04 0.11 0.52 -0.75 4.34 4.25 2k7iA4 ALA 50 HB3 0.05 0.01 0.02 -0.04 1.41 1.46 2k7iA4 GLY 51 H 0.01 0.10 -0.62 -0.55 8.43 7.38 2k7iA4 GLY 51 HA2 0.01 0.14 0.71 -0.51 4.01 4.37 2k7iA4 GLY 51 HA3 0.01 -0.04 0.26 -0.51 4.01 3.74 2k7iA4 ALA 52 H 0.00 0.09 -0.11 -0.55 8.40 7.84 2k7iA4 ALA 52 HA -0.00 -0.07 0.42 -0.75 4.34 3.93 2k7iA4 ALA 52 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2k7iA4 ASP 53 H -0.00 0.03 0.18 -0.55 8.40 8.06 2k7iA4 ASP 53 HA -0.00 0.08 0.25 -0.75 4.63 4.20 2k7iA4 ASP 53 HB2 -0.00 0.05 0.12 -0.04 2.71 2.83 2k7iA4 ASP 53 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.66 2k7iA4 THR 54 H -0.00 0.14 0.09 -0.55 8.28 7.96 2k7iA4 THR 54 HA -0.01 0.18 0.87 -0.75 4.39 4.67 2k7iA4 THR 54 HB -0.00 -0.03 0.17 -0.04 4.32 4.41 2k7iA4 THR 54 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 2k7iA4 VAL 55 H -0.01 0.25 0.02 -0.55 8.24 7.94 2k7iA4 VAL 55 HA -0.01 0.13 0.76 -0.75 4.13 4.26 2k7iA4 VAL 55 HB -0.01 -0.00 0.07 -0.04 2.12 2.14 2k7iA4 VAL 55 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.75 2k7iA4 VAL 55 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2k7iA4 ASP 56 H -0.01 0.24 0.09 -0.55 8.40 8.18 2k7iA4 ASP 56 HA -0.01 0.12 0.84 -0.75 4.63 4.83 2k7iA4 ASP 56 HB2 -0.01 0.08 -0.01 -0.04 2.71 2.74 2k7iA4 ASP 56 HB3 -0.00 0.04 0.15 -0.04 2.70 2.84 2k7iA4 LEU 57 H -0.01 0.25 0.08 -0.55 8.37 8.15 2k7iA4 LEU 57 HA -0.00 0.16 0.59 -0.75 4.35 4.34 2k7iA4 LEU 57 HB2 -0.01 0.02 0.06 -0.04 1.64 1.68 2k7iA4 LEU 57 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 2k7iA4 LEU 57 HG -0.01 0.03 -0.00 -0.04 1.64 1.62 2k7iA4 LEU 57 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.81 2k7iA4 LEU 57 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2k7iA4 THR 58 H -0.00 0.08 -0.13 -0.55 8.28 7.67 2k7iA4 THR 58 HA -0.00 0.21 0.42 -0.75 4.39 4.26 2k7iA4 THR 58 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 2k7iA4 THR 58 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2k7iA4 THR 59 H -0.00 0.12 -0.66 -0.55 8.28 7.19 2k7iA4 THR 59 HA -0.00 0.12 0.57 -0.75 4.39 4.32 2k7iA4 THR 59 HB -0.00 0.01 -0.08 -0.04 4.32 4.21 2k7iA4 THR 59 HG23 -0.00 -0.00 0.02 -0.04 1.22 1.20 2k7iA4 MET 60 H -0.00 0.22 -0.22 -0.55 8.47 7.92 2k7iA4 MET 60 HA -0.00 0.03 0.55 -0.75 4.52 4.35 2k7iA4 MET 60 HB2 -0.00 0.03 0.13 -0.04 2.15 2.27 2k7iA4 MET 60 HB3 -0.00 0.05 0.18 -0.04 2.03 2.22 2k7iA4 MET 60 HG2 -0.00 -0.11 -0.11 -0.04 2.63 2.37 2k7iA4 MET 60 HG3 -0.00 0.04 0.02 -0.04 2.56 2.58 2k7iA4 MET 60 HE3 -0.00 0.01 0.03 -0.04 2.10 2.10 2k7iA4 THR 61 H -0.00 0.23 0.20 -0.55 8.28 8.16 2k7iA4 THR 61 HA -0.00 0.12 0.23 -0.75 4.39 3.99 2k7iA4 THR 61 HB -0.00 -0.04 0.06 -0.04 4.32 4.30 2k7iA4 THR 61 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.20 2k7iA4 ALA 62 H -0.00 0.07 -0.27 -0.55 8.40 7.65 2k7iA4 ALA 62 HA -0.00 0.18 0.14 -0.75 4.34 3.91 2k7iA4 ALA 62 HB3 0.00 0.04 -0.02 -0.04 1.41 1.39