============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 16 1.000 3.436 5.078 -10.733 -99.200 -91.000 PHE 19 1.000 3.203 2.223 -1.807 -99.200 -91.000 TYR 26 0.840 8.934 7.740 -15.680 -99.200 -91.000 TYR 41 0.840 -0.903 -12.142 0.825 -99.200 -91.000 HIS 62 0.900 13.055 4.187 -12.527 -99.200 -91.000 PHE 65 1.000 -1.701 4.102 -13.133 -99.200 -91.000 PHE 68 1.000 1.393 0.738 -9.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7bA12 ASP 16 HA -0.00 -0.01 0.15 -0.75 4.63 4.02 2k7bA12 ASP 16 HB2 -0.00 -0.05 -0.01 -0.04 2.71 2.61 2k7bA12 ASP 16 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.63 2k7bA12 ARG 17 H -0.00 0.18 0.06 -0.55 8.46 8.15 2k7bA12 ARG 17 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 2k7bA12 ARG 17 HB2 0.00 0.06 0.03 -0.04 1.90 1.95 2k7bA12 ARG 17 HB3 0.00 -0.10 0.15 -0.04 1.80 1.80 2k7bA12 ARG 17 HG2 0.00 -0.03 0.06 -0.04 1.67 1.65 2k7bA12 ARG 17 HG3 0.00 -0.01 0.06 -0.04 1.67 1.67 2k7bA12 ARG 17 HD2 -0.00 0.10 0.10 -0.04 3.22 3.38 2k7bA12 ARG 17 HD3 0.00 -0.02 0.04 -0.04 3.22 3.19 2k7bA12 SER 18 H 0.00 0.01 0.14 -0.55 8.46 8.06 2k7bA12 SER 18 HA 0.00 0.01 0.39 -0.75 4.49 4.13 2k7bA12 SER 18 HB2 0.00 -0.03 0.15 -0.04 3.95 4.04 2k7bA12 SER 18 HB3 0.01 -0.02 0.03 -0.04 3.93 3.90 2k7bA12 LEU 19 H 0.00 0.05 0.16 -0.55 8.37 8.04 2k7bA12 LEU 19 HA 0.00 0.18 0.73 -0.75 4.35 4.51 2k7bA12 LEU 19 HB2 0.00 0.01 -0.08 -0.04 1.64 1.53 2k7bA12 LEU 19 HB3 -0.00 0.09 0.05 -0.04 1.64 1.73 2k7bA12 LEU 19 HG 0.00 0.05 0.10 -0.04 1.64 1.76 2k7bA12 LEU 19 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.86 2k7bA12 LEU 19 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2k7bA12 ARG 20 H 0.00 0.17 0.12 -0.55 8.46 8.20 2k7bA12 ARG 20 HA 0.01 0.07 0.36 -0.75 4.34 4.02 2k7bA12 ARG 20 HB2 0.01 -0.04 0.16 -0.04 1.90 1.99 2k7bA12 ARG 20 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 2k7bA12 ARG 20 HG2 0.01 0.04 0.08 -0.04 1.67 1.75 2k7bA12 ARG 20 HG3 0.01 0.03 0.16 -0.04 1.67 1.82 2k7bA12 ARG 20 HD2 0.00 0.10 0.07 -0.04 3.22 3.35 2k7bA12 ARG 20 HD3 0.00 -0.07 0.12 -0.04 3.22 3.23 2k7bA12 PRO 21 HA 0.03 0.13 0.49 -0.51 4.44 4.58 2k7bA12 PRO 21 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.26 2k7bA12 PRO 21 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2k7bA12 PRO 21 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 2k7bA12 PRO 21 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 2k7bA12 PRO 21 HD2 0.01 0.01 0.23 -0.04 3.68 3.90 2k7bA12 PRO 21 HD3 0.01 0.32 0.13 -0.04 3.65 4.07 2k7bA12 GLU 22 H 0.02 0.21 -0.01 -0.55 8.60 8.27 2k7bA12 GLU 22 HA 0.04 0.04 0.35 -0.75 4.29 3.96 2k7bA12 GLU 22 HB2 0.03 0.01 0.02 -0.04 2.09 2.11 2k7bA12 GLU 22 HB3 0.03 0.04 0.00 -0.04 1.99 2.02 2k7bA12 GLU 22 HG2 0.02 -0.04 0.11 -0.04 2.34 2.40 2k7bA12 GLU 22 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 2k7bA12 GLU 23 H 0.03 0.16 -0.66 -0.55 8.60 7.58 2k7bA12 GLU 23 HA 0.05 0.03 0.32 -0.75 4.29 3.94 2k7bA12 GLU 23 HB2 0.02 0.28 0.09 -0.04 2.09 2.45 2k7bA12 GLU 23 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 2k7bA12 GLU 23 HG2 0.02 -0.12 0.02 -0.04 2.34 2.22 2k7bA12 GLU 23 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 2k7bA12 ILE 24 H 0.06 0.44 -0.13 -0.55 8.25 8.07 2k7bA12 ILE 24 HA 0.18 0.01 0.42 -0.75 4.18 4.03 2k7bA12 ILE 24 HB 0.10 0.03 0.09 -0.04 1.89 2.07 2k7bA12 ILE 24 HG12 0.05 0.16 0.22 -0.04 1.49 1.88 2k7bA12 ILE 24 HG13 0.06 -0.02 0.08 -0.04 1.21 1.28 2k7bA12 ILE 24 HG23 0.20 -0.02 0.02 -0.04 0.93 1.09 2k7bA12 ILE 24 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 2k7bA12 GLU 25 H 0.08 0.31 -0.21 -0.55 8.60 8.23 2k7bA12 GLU 25 HA 0.06 0.02 0.48 -0.75 4.29 4.10 2k7bA12 GLU 25 HB2 0.05 0.09 0.19 -0.04 2.09 2.38 2k7bA12 GLU 25 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 2k7bA12 GLU 25 HG2 0.05 -0.00 0.00 -0.04 2.34 2.35 2k7bA12 GLU 25 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 2k7bA12 GLU 26 H 0.08 0.84 0.06 -0.55 8.60 9.03 2k7bA12 GLU 26 HA 0.08 0.00 0.39 -0.75 4.29 4.01 2k7bA12 GLU 26 HB2 0.06 -0.04 0.05 -0.04 2.09 2.12 2k7bA12 GLU 26 HB3 0.08 0.09 0.09 -0.04 1.99 2.21 2k7bA12 GLU 26 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 2k7bA12 GLU 26 HG3 0.10 0.01 -0.21 -0.04 2.34 2.21 2k7bA12 LEU 27 H 0.19 0.68 -0.30 -0.55 8.37 8.40 2k7bA12 LEU 27 HA 0.35 0.03 0.42 -0.75 4.35 4.40 2k7bA12 LEU 27 HB2 0.37 0.17 0.23 -0.04 1.64 2.37 2k7bA12 LEU 27 HB3 0.64 -0.10 -0.04 -0.04 1.64 2.09 2k7bA12 LEU 27 HG 0.09 0.02 0.00 -0.04 1.64 1.71 2k7bA12 LEU 27 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2k7bA12 LEU 27 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.46 2k7bA12 ARG 28 H 0.37 0.63 -0.02 -0.55 8.46 8.89 2k7bA12 ARG 28 HA -0.41 -0.07 0.37 -0.75 4.34 3.48 2k7bA12 ARG 28 HB2 -0.13 0.19 0.24 -0.04 1.90 2.16 2k7bA12 ARG 28 HB3 -0.11 0.06 0.05 -0.04 1.80 1.76 2k7bA12 ARG 28 HG2 -1.21 -0.08 0.09 -0.04 1.67 0.43 2k7bA12 ARG 28 HG3 -0.44 0.01 0.04 -0.04 1.67 1.23 2k7bA12 ARG 28 HD2 -0.24 -0.05 -0.06 -0.04 3.22 2.83 2k7bA12 ARG 28 HD3 -0.32 -0.03 -0.00 -0.04 3.22 2.83 2k7bA12 GLU 29 H 0.10 0.44 -0.49 -0.55 8.60 8.11 2k7bA12 GLU 29 HA 0.02 -0.01 0.46 -0.75 4.29 4.00 2k7bA12 GLU 29 HB2 0.07 0.23 0.16 -0.04 2.09 2.51 2k7bA12 GLU 29 HB3 0.03 -0.04 0.02 -0.04 1.99 1.95 2k7bA12 GLU 29 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 2k7bA12 GLU 29 HG3 0.02 0.17 0.04 -0.04 2.34 2.53 2k7bA12 ALA 30 H 0.23 0.50 -0.08 -0.55 8.40 8.51 2k7bA12 ALA 30 HA 0.13 0.03 0.43 -0.75 4.34 4.17 2k7bA12 ALA 30 HB3 0.42 0.01 0.10 -0.04 1.41 1.90 2k7bA12 PHE 31 H 0.48 0.87 -0.01 -0.55 8.34 9.13 2k7bA12 PHE 31 HA -0.27 -0.02 0.25 -0.75 4.62 3.83 2k7bA12 PHE 31 HB2 -0.33 0.00 -0.01 -0.04 3.15 2.77 2k7bA12 PHE 31 HB3 -0.07 0.14 0.04 -0.04 3.06 3.12 2k7bA12 PHE 31 HD2 -0.85 0.04 -0.31 -0.04 7.28 6.11 2k7bA12 PHE 31 HE2 -0.08 -0.03 -0.33 -0.04 7.38 6.89 2k7bA12 PHE 31 HZ 0.02 0.05 0.07 -0.04 7.32 7.42 2k7bA12 ARG 32 H 0.18 0.40 -0.67 -0.55 8.46 7.81 2k7bA12 ARG 32 HA 0.13 -0.06 0.61 -0.75 4.34 4.27 2k7bA12 ARG 32 HB2 0.02 0.16 0.25 -0.04 1.90 2.29 2k7bA12 ARG 32 HB3 0.01 -0.05 0.02 -0.04 1.80 1.73 2k7bA12 ARG 32 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 2k7bA12 ARG 32 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.58 2k7bA12 ARG 32 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 2k7bA12 ARG 32 HD3 0.08 -0.08 -0.01 -0.04 3.22 3.17 2k7bA12 GLU 33 H -0.00 0.95 0.21 -0.55 8.60 9.21 2k7bA12 GLU 33 HA -0.11 -0.04 0.33 -0.75 4.29 3.72 2k7bA12 GLU 33 HB2 -0.13 -0.05 0.13 -0.04 2.09 2.00 2k7bA12 GLU 33 HB3 -0.24 0.06 0.15 -0.04 1.99 1.92 2k7bA12 GLU 33 HG2 -0.33 -0.04 -0.01 -0.04 2.34 1.92 2k7bA12 GLU 33 HG3 -0.80 0.02 -0.24 -0.04 2.34 1.29 2k7bA12 PHE 34 H 0.03 0.09 -1.37 -0.55 8.34 6.53 2k7bA12 PHE 34 HA -0.04 0.13 0.77 -0.75 4.62 4.74 2k7bA12 PHE 34 HB2 -0.12 0.15 -0.07 -0.04 3.15 3.07 2k7bA12 PHE 34 HB3 -0.12 -0.16 -0.05 -0.04 3.06 2.69 2k7bA12 PHE 34 HD2 0.02 0.04 -0.08 -0.04 7.28 7.23 2k7bA12 PHE 34 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 2k7bA12 PHE 34 HZ 0.03 0.06 -0.15 -0.04 7.32 7.22 2k7bA12 ASP 35 H 0.03 0.26 0.01 -0.55 8.40 8.15 2k7bA12 ASP 35 HA -0.06 -0.03 0.47 -0.75 4.63 4.25 2k7bA12 ASP 35 HB2 0.08 0.20 0.23 -0.04 2.71 3.18 2k7bA12 ASP 35 HB3 0.05 0.07 0.38 -0.04 2.70 3.15 2k7bA12 LYS 36 H 0.01 0.12 0.15 -0.55 8.42 8.15 2k7bA12 LYS 36 HA 0.00 -0.03 0.37 -0.75 4.32 3.91 2k7bA12 LYS 36 HB2 0.00 0.29 -0.19 -0.04 1.87 1.93 2k7bA12 LYS 36 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 2k7bA12 LYS 36 HG2 -0.01 -0.11 -0.06 -0.04 1.46 1.24 2k7bA12 LYS 36 HG3 -0.02 0.20 -0.46 -0.04 1.46 1.14 2k7bA12 LYS 36 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.56 2k7bA12 LYS 36 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 2k7bA12 LYS 36 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.93 2k7bA12 LYS 36 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 2k7bA12 ASP 37 H 0.01 -0.11 -1.41 -0.55 8.40 6.34 2k7bA12 ASP 37 HA 0.02 0.18 0.50 -0.75 4.63 4.57 2k7bA12 ASP 37 HB2 0.03 0.00 0.11 -0.04 2.71 2.81 2k7bA12 ASP 37 HB3 0.01 0.14 0.12 -0.04 2.70 2.93 2k7bA12 LYS 38 H 0.01 -0.07 -0.78 -0.55 8.42 7.02 2k7bA12 LYS 38 HA 0.00 -0.05 0.25 -0.75 4.32 3.77 2k7bA12 LYS 38 HB2 0.02 0.20 -0.02 -0.04 1.87 2.03 2k7bA12 LYS 38 HB3 0.01 -0.02 0.13 -0.04 1.79 1.87 2k7bA12 LYS 38 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 2k7bA12 LYS 38 HG3 0.01 0.18 -0.26 -0.04 1.46 1.35 2k7bA12 LYS 38 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 2k7bA12 LYS 38 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 2k7bA12 LYS 38 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 2k7bA12 LYS 38 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2k7bA12 ASP 39 H 0.01 -0.30 -0.04 -0.55 8.40 7.53 2k7bA12 ASP 39 HA 0.06 0.23 0.66 -0.75 4.63 4.82 2k7bA12 ASP 39 HB2 0.11 0.17 -0.05 -0.04 2.71 2.91 2k7bA12 ASP 39 HB3 0.11 -0.05 -0.17 -0.04 2.70 2.55 2k7bA12 GLY 40 H -0.03 -0.21 0.12 -0.55 8.43 7.76 2k7bA12 GLY 40 HA2 -0.21 -0.01 0.33 -0.51 4.01 3.61 2k7bA12 GLY 40 HA3 -0.52 0.20 0.55 -0.51 4.01 3.73 2k7bA12 TYR 41 H 0.07 0.06 -0.39 -0.55 8.29 7.48 2k7bA12 TYR 41 HA 0.35 0.10 0.73 -0.75 4.56 4.99 2k7bA12 TYR 41 HB2 0.42 0.01 -0.18 -0.04 3.06 3.27 2k7bA12 TYR 41 HB3 0.27 0.02 -0.15 -0.04 2.98 3.08 2k7bA12 TYR 41 HD2 0.15 -0.04 -0.10 -0.04 7.15 7.12 2k7bA12 TYR 41 HE2 0.05 -0.05 -0.01 -0.04 6.85 6.81 2k7bA12 ILE 42 H 0.11 0.37 0.20 -0.55 8.25 8.38 2k7bA12 ILE 42 HA -0.18 0.15 0.76 -0.75 4.18 4.16 2k7bA12 ILE 42 HB -0.30 -0.01 -0.07 -0.04 1.89 1.47 2k7bA12 ILE 42 HG12 -0.56 0.03 0.06 -0.04 1.49 0.98 2k7bA12 ILE 42 HG13 -0.11 -0.11 0.04 -0.04 1.21 0.99 2k7bA12 ILE 42 HG23 -0.88 0.01 -0.10 -0.04 0.93 -0.07 2k7bA12 ILE 42 HD13 -0.46 -0.00 -0.15 -0.04 0.88 0.22 2k7bA12 ASN 43 H -0.18 0.15 0.23 -0.55 8.53 8.19 2k7bA12 ASN 43 HA -0.41 0.35 0.82 -0.75 4.76 4.77 2k7bA12 ASN 43 HB2 -0.10 -0.04 0.24 -0.04 2.88 2.93 2k7bA12 ASN 43 HB3 -0.09 -0.03 0.13 -0.04 2.79 2.75 2k7bA12 ASN 43 HD21 0.13 0.09 -0.02 -0.04 7.03 7.19 2k7bA12 ASN 43 HD22 -0.09 -0.06 0.06 -0.04 7.74 7.61 2k7bA12 CYS 44 H -0.10 0.46 0.18 -0.55 8.50 8.49 2k7bA12 CYS 44 HA -0.05 0.02 0.26 -0.75 4.58 4.06 2k7bA12 CYS 44 HB2 -0.02 -0.03 0.06 -0.04 2.97 2.94 2k7bA12 CYS 44 HB3 -0.02 0.10 0.08 -0.04 2.97 3.08 2k7bA12 ARG 45 H -0.07 -0.10 -1.23 -0.55 8.46 6.51 2k7bA12 ARG 45 HA -0.05 0.13 0.59 -0.75 4.34 4.25 2k7bA12 ARG 45 HB2 -0.05 -0.06 0.09 -0.04 1.90 1.85 2k7bA12 ARG 45 HB3 -0.04 0.08 -0.04 -0.04 1.80 1.76 2k7bA12 ARG 45 HG2 -0.02 0.04 0.01 -0.04 1.67 1.65 2k7bA12 ARG 45 HG3 -0.02 -0.04 -0.07 -0.04 1.67 1.50 2k7bA12 ARG 45 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2k7bA12 ARG 45 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 2k7bA12 ASP 46 H -0.10 0.12 0.11 -0.55 8.40 7.98 2k7bA12 ASP 46 HA -0.14 0.10 0.37 -0.75 4.63 4.20 2k7bA12 ASP 46 HB2 -0.17 -0.05 0.15 -0.04 2.71 2.60 2k7bA12 ASP 46 HB3 -0.21 0.06 -0.01 -0.04 2.70 2.49 2k7bA12 LEU 47 H -0.13 0.34 -0.49 -0.55 8.37 7.54 2k7bA12 LEU 47 HA -0.11 0.02 0.23 -0.75 4.35 3.73 2k7bA12 LEU 47 HB2 -0.06 0.19 -0.09 -0.04 1.64 1.64 2k7bA12 LEU 47 HB3 -0.05 0.02 -0.17 -0.04 1.64 1.40 2k7bA12 LEU 47 HG -0.00 -0.01 -0.13 -0.04 1.64 1.46 2k7bA12 LEU 47 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.85 2k7bA12 LEU 47 HD23 -0.05 0.04 -0.23 -0.04 0.89 0.61 2k7bA12 GLY 48 H -0.08 0.36 -0.24 -0.55 8.43 7.93 2k7bA12 GLY 48 HA2 -0.05 -0.05 0.30 -0.51 4.01 3.70 2k7bA12 GLY 48 HA3 -0.06 0.10 0.28 -0.51 4.01 3.83 2k7bA12 ASN 49 H -0.19 0.38 -0.58 -0.55 8.53 7.60 2k7bA12 ASN 49 HA -0.07 0.06 0.60 -0.75 4.76 4.60 2k7bA12 ASN 49 HB2 -0.35 0.16 0.18 -0.04 2.88 2.83 2k7bA12 ASN 49 HB3 -0.08 -0.02 0.01 -0.04 2.79 2.66 2k7bA12 ASN 49 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.97 2k7bA12 ASN 49 HD22 0.09 0.03 0.01 -0.04 7.74 7.83 2k7bA12 CYS 50 H -0.49 0.52 0.17 -0.55 8.50 8.15 2k7bA12 CYS 50 HA -0.29 0.08 0.48 -0.75 4.58 4.09 2k7bA12 CYS 50 HB2 -0.69 0.03 -0.08 -0.04 2.97 2.18 2k7bA12 CYS 50 HB3 -0.08 -0.06 -0.04 -0.04 2.97 2.76 2k7bA12 MET 51 H -0.12 1.34 -0.04 -0.55 8.47 9.10 2k7bA12 MET 51 HA -0.04 0.07 0.31 -0.75 4.52 4.10 2k7bA12 MET 51 HB2 -0.04 0.07 -0.13 -0.04 2.15 2.01 2k7bA12 MET 51 HB3 -0.03 0.03 -0.15 -0.04 2.03 1.85 2k7bA12 MET 51 HG2 -0.06 -0.02 -0.24 -0.04 2.63 2.28 2k7bA12 MET 51 HG3 -0.04 -0.08 -0.26 -0.04 2.56 2.14 2k7bA12 MET 51 HE3 -0.05 0.02 -0.10 -0.04 2.10 1.93 2k7bA12 ARG 52 H -0.02 0.40 -0.37 -0.55 8.46 7.91 2k7bA12 ARG 52 HA 0.10 0.01 0.41 -0.75 4.34 4.10 2k7bA12 ARG 52 HB2 0.02 0.16 0.16 -0.04 1.90 2.20 2k7bA12 ARG 52 HB3 0.04 -0.03 0.01 -0.04 1.80 1.79 2k7bA12 ARG 52 HG2 0.09 -0.06 0.02 -0.04 1.67 1.68 2k7bA12 ARG 52 HG3 0.03 0.01 0.03 -0.04 1.67 1.69 2k7bA12 ARG 52 HD2 0.03 -0.05 0.00 -0.04 3.22 3.16 2k7bA12 ARG 52 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 2k7bA12 THR 53 H 0.05 0.20 -0.60 -0.55 8.28 7.38 2k7bA12 THR 53 HA 0.10 0.06 0.50 -0.75 4.39 4.30 2k7bA12 THR 53 HB 0.25 0.06 0.20 -0.04 4.32 4.79 2k7bA12 THR 53 HG23 0.19 -0.03 -0.11 -0.04 1.22 1.24 2k7bA12 MET 54 H 0.08 0.36 -0.19 -0.55 8.47 8.17 2k7bA12 MET 54 HA 0.07 0.17 0.69 -0.75 4.52 4.70 2k7bA12 MET 54 HB2 0.10 -0.01 -0.08 -0.04 2.15 2.12 2k7bA12 MET 54 HB3 0.04 -0.03 0.11 -0.04 2.03 2.11 2k7bA12 MET 54 HG2 0.09 0.09 -0.16 -0.04 2.63 2.61 2k7bA12 MET 54 HG3 0.08 -0.08 -0.04 -0.04 2.56 2.48 2k7bA12 MET 54 HE3 0.05 0.00 0.04 -0.04 2.10 2.15 2k7bA12 GLY 55 H 0.06 0.17 -0.09 -0.55 8.43 8.02 2k7bA12 GLY 55 HA2 -0.01 0.16 0.75 -0.51 4.01 4.39 2k7bA12 GLY 55 HA3 -0.02 -0.14 0.35 -0.51 4.01 3.69 2k7bA12 TYR 56 H 0.14 -0.02 -0.03 -0.55 8.29 7.83 2k7bA12 TYR 56 HA -0.01 -0.10 0.37 -0.75 4.56 4.07 2k7bA12 TYR 56 HB2 0.00 0.11 0.15 -0.04 3.06 3.29 2k7bA12 TYR 56 HB3 0.00 -0.02 0.09 -0.04 2.98 3.00 2k7bA12 TYR 56 HD2 -0.00 -0.03 -0.02 -0.04 7.15 7.06 2k7bA12 TYR 56 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.74 2k7bA12 MET 57 H -0.08 0.03 0.15 -0.55 8.47 8.03 2k7bA12 MET 57 HA -0.63 -0.05 0.40 -0.75 4.52 3.49 2k7bA12 MET 57 HB2 -0.31 -0.00 0.28 -0.04 2.15 2.08 2k7bA12 MET 57 HB3 -0.19 0.23 -0.44 -0.04 2.03 1.59 2k7bA12 MET 57 HG2 -0.11 -0.05 -0.24 -0.04 2.63 2.20 2k7bA12 MET 57 HG3 -0.15 -0.11 -0.19 -0.04 2.56 2.08 2k7bA12 MET 57 HE3 -0.11 -0.01 0.01 -0.04 2.10 1.95 2k7bA12 PRO 58 HA -0.05 0.08 0.39 -0.51 4.44 4.35 2k7bA12 PRO 58 HB2 -0.02 -0.07 0.10 -0.04 2.28 2.25 2k7bA12 PRO 58 HB3 -0.04 -0.00 0.12 -0.04 2.02 2.06 2k7bA12 PRO 58 HG2 -0.02 -0.01 -0.05 -0.04 2.03 1.91 2k7bA12 PRO 58 HG3 -0.04 0.08 0.03 -0.04 2.03 2.05 2k7bA12 PRO 58 HD2 -0.04 -0.15 0.18 -0.04 3.68 3.62 2k7bA12 PRO 58 HD3 -0.09 0.37 0.13 -0.04 3.65 4.02 2k7bA12 THR 59 H -0.02 -0.08 0.13 -0.55 8.28 7.77 2k7bA12 THR 59 HA 0.01 0.36 0.75 -0.75 4.39 4.75 2k7bA12 THR 59 HB -0.00 0.06 0.26 -0.04 4.32 4.60 2k7bA12 THR 59 HG23 -0.01 0.07 0.06 -0.04 1.22 1.30 2k7bA12 GLU 60 H 0.00 0.12 0.22 -0.55 8.60 8.39 2k7bA12 GLU 60 HA 0.01 0.30 0.83 -0.75 4.29 4.68 2k7bA12 GLU 60 HB2 0.01 0.07 0.04 -0.04 2.09 2.17 2k7bA12 GLU 60 HB3 0.00 -0.02 0.06 -0.04 1.99 2.00 2k7bA12 GLU 60 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2k7bA12 GLU 60 HG3 0.00 -0.02 0.06 -0.04 2.34 2.35 2k7bA12 MET 61 H -0.00 -0.26 0.15 -0.55 8.47 7.81 2k7bA12 MET 61 HA -0.01 0.24 0.71 -0.75 4.52 4.71 2k7bA12 MET 61 HB2 -0.00 0.03 0.01 -0.04 2.15 2.15 2k7bA12 MET 61 HB3 -0.00 0.16 -0.01 -0.04 2.03 2.13 2k7bA12 MET 61 HG2 -0.00 0.12 -0.05 -0.04 2.63 2.65 2k7bA12 MET 61 HG3 -0.00 -0.11 -0.18 -0.04 2.56 2.23 2k7bA12 MET 61 HE3 -0.00 0.01 0.08 -0.04 2.10 2.15 2k7bA12 GLU 62 H -0.01 -0.17 0.18 -0.55 8.60 8.05 2k7bA12 GLU 62 HA -0.01 0.20 0.56 -0.75 4.29 4.29 2k7bA12 GLU 62 HB2 -0.01 0.00 0.19 -0.04 2.09 2.23 2k7bA12 GLU 62 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.00 2k7bA12 GLU 62 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 2k7bA12 GLU 62 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.33 2k7bA12 LEU 63 H -0.01 0.05 -0.16 -0.55 8.37 7.69 2k7bA12 LEU 63 HA -0.02 0.13 0.35 -0.75 4.35 4.06 2k7bA12 LEU 63 HB2 -0.03 0.08 -0.02 -0.04 1.64 1.62 2k7bA12 LEU 63 HB3 -0.02 0.03 0.03 -0.04 1.64 1.64 2k7bA12 LEU 63 HG -0.02 0.08 -0.35 -0.04 1.64 1.31 2k7bA12 LEU 63 HD13 -0.03 0.04 -0.11 -0.04 0.93 0.80 2k7bA12 LEU 63 HD23 -0.01 -0.04 -0.42 -0.04 0.89 0.37 2k7bA12 ILE 64 H -0.01 0.06 -0.76 -0.55 8.25 6.99 2k7bA12 ILE 64 HA -0.02 0.05 0.34 -0.75 4.18 3.80 2k7bA12 ILE 64 HB -0.01 0.02 0.06 -0.04 1.89 1.92 2k7bA12 ILE 64 HG12 -0.01 0.04 -0.01 -0.04 1.49 1.47 2k7bA12 ILE 64 HG13 -0.01 -0.04 -0.03 -0.04 1.21 1.09 2k7bA12 ILE 64 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2k7bA12 ILE 64 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 2k7bA12 GLU 65 H -0.01 0.29 -0.21 -0.55 8.60 8.12 2k7bA12 GLU 65 HA -0.01 0.04 0.38 -0.75 4.29 3.95 2k7bA12 GLU 65 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 2k7bA12 GLU 65 HB3 -0.01 0.10 0.11 -0.04 1.99 2.14 2k7bA12 GLU 65 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.23 2k7bA12 GLU 65 HG3 -0.00 -0.00 0.06 -0.04 2.34 2.35 2k7bA12 LEU 66 H -0.01 0.33 -0.42 -0.55 8.37 7.73 2k7bA12 LEU 66 HA -0.01 0.09 0.54 -0.75 4.35 4.21 2k7bA12 LEU 66 HB2 -0.02 0.10 0.21 -0.04 1.64 1.90 2k7bA12 LEU 66 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 2k7bA12 LEU 66 HG -0.02 0.02 0.01 -0.04 1.64 1.61 2k7bA12 LEU 66 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2k7bA12 LEU 66 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2k7bA12 SER 67 H -0.01 0.63 0.07 -0.55 8.46 8.61 2k7bA12 SER 67 HA 0.00 0.02 0.40 -0.75 4.49 4.15 2k7bA12 SER 67 HB2 -0.01 -0.12 0.09 -0.04 3.95 3.86 2k7bA12 SER 67 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 2k7bA12 GLN 68 H -0.00 0.25 -0.99 -0.55 8.47 7.17 2k7bA12 GLN 68 HA 0.01 0.02 0.68 -0.75 4.36 4.31 2k7bA12 GLN 68 HB2 -0.00 0.01 0.01 -0.04 2.15 2.12 2k7bA12 GLN 68 HB3 -0.00 0.16 0.14 -0.04 2.02 2.27 2k7bA12 GLN 68 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.31 2k7bA12 GLN 68 HG3 0.00 0.02 -0.18 -0.04 2.39 2.20 2k7bA12 GLN 68 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 2k7bA12 GLN 68 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 2k7bA12 GLN 69 H -0.00 0.39 -0.14 -0.55 8.47 8.17 2k7bA12 GLN 69 HA -0.00 0.06 0.44 -0.75 4.36 4.11 2k7bA12 GLN 69 HB2 -0.00 0.11 0.30 -0.04 2.15 2.52 2k7bA12 GLN 69 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 2k7bA12 GLN 69 HG2 -0.00 -0.04 0.00 -0.04 2.40 2.32 2k7bA12 GLN 69 HG3 -0.00 -0.00 0.08 -0.04 2.39 2.43 2k7bA12 GLN 69 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 2k7bA12 GLN 69 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2k7bA12 ILE 70 H 0.00 0.36 -0.38 -0.55 8.25 7.69 2k7bA12 ILE 70 HA 0.01 0.08 0.32 -0.75 4.18 3.83 2k7bA12 ILE 70 HB 0.02 0.30 0.03 -0.04 1.89 2.19 2k7bA12 ILE 70 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 2k7bA12 ILE 70 HG13 0.01 0.14 0.05 -0.04 1.21 1.36 2k7bA12 ILE 70 HG23 0.02 -0.09 -0.03 -0.04 0.93 0.79 2k7bA12 ILE 70 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.79 2k7bA12 ASN 71 H 0.01 0.46 -0.90 -0.55 8.53 7.55 2k7bA12 ASN 71 HA 0.01 -0.17 0.27 -0.75 4.76 4.11 2k7bA12 ASN 71 HB2 0.01 -0.06 0.13 -0.04 2.88 2.92 2k7bA12 ASN 71 HB3 0.00 0.18 0.07 -0.04 2.79 3.00 2k7bA12 ASN 71 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 2k7bA12 ASN 71 HD22 0.01 -0.04 0.00 -0.04 7.74 7.66 2k7bA12 MET 72 H 0.00 0.65 -0.83 -0.55 8.47 7.74 2k7bA12 MET 72 HA -0.00 0.10 0.59 -0.75 4.52 4.46 2k7bA12 MET 72 HB2 0.00 0.01 0.02 -0.04 2.15 2.14 2k7bA12 MET 72 HB3 -0.00 -0.06 0.13 -0.04 2.03 2.06 2k7bA12 MET 72 HG2 0.00 -0.06 -0.11 -0.04 2.63 2.42 2k7bA12 MET 72 HG3 -0.00 -0.02 0.07 -0.04 2.56 2.57 2k7bA12 MET 72 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 2k7bA12 ASN 73 H 0.00 0.75 -0.22 -0.55 8.53 8.51 2k7bA12 ASN 73 HA -0.00 0.16 0.82 -0.75 4.76 4.99 2k7bA12 ASN 73 HB2 0.00 -0.08 0.16 -0.04 2.88 2.92 2k7bA12 ASN 73 HB3 0.00 -0.05 0.02 -0.04 2.79 2.73 2k7bA12 ASN 73 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 2k7bA12 ASN 73 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 2k7bA12 LEU 74 H 0.00 0.14 0.16 -0.55 8.37 8.13 2k7bA12 LEU 74 HA -0.02 0.18 0.72 -0.75 4.35 4.48 2k7bA12 LEU 74 HB2 0.02 -0.20 0.23 -0.04 1.64 1.65 2k7bA12 LEU 74 HB3 -0.01 0.10 0.09 -0.04 1.64 1.78 2k7bA12 LEU 74 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 2k7bA12 LEU 74 HD13 0.03 -0.01 0.13 -0.04 0.93 1.05 2k7bA12 LEU 74 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2k7bA12 GLY 75 H 0.02 -0.11 -0.00 -0.55 8.43 7.79 2k7bA12 GLY 75 HA2 0.01 0.10 0.25 -0.51 4.01 3.86 2k7bA12 GLY 75 HA3 -0.01 0.21 0.62 -0.51 4.01 4.33 2k7bA12 GLY 76 H 0.03 0.05 -0.00 -0.55 8.43 7.97 2k7bA12 GLY 76 HA2 0.03 0.17 0.39 -0.51 4.01 4.09 2k7bA12 GLY 76 HA3 0.07 0.10 0.46 -0.51 4.01 4.13 2k7bA12 HIS 77 H 0.10 -0.07 -0.33 -0.55 8.41 7.57 2k7bA12 HIS 77 HA 0.03 0.22 0.79 -0.75 4.63 4.91 2k7bA12 HIS 77 HB2 -0.05 0.04 -0.27 -0.04 3.26 2.95 2k7bA12 HIS 77 HB3 -0.08 -0.03 -0.21 -0.04 3.20 2.83 2k7bA12 HIS 77 HD2 0.01 0.12 -0.22 -0.04 6.97 6.84 2k7bA12 HIS 77 HE1 0.11 0.02 -0.14 -0.04 7.75 7.70 2k7bA12 VAL 78 H 0.02 0.51 0.15 -0.55 8.24 8.37 2k7bA12 VAL 78 HA 0.12 0.12 0.91 -0.75 4.13 4.53 2k7bA12 VAL 78 HB 0.13 0.05 -0.13 -0.04 2.12 2.12 2k7bA12 VAL 78 HG13 0.05 0.06 -0.12 -0.04 0.97 0.93 2k7bA12 VAL 78 HG23 0.33 0.00 -0.35 -0.04 0.95 0.89 2k7bA12 ASP 79 H 0.19 0.08 0.24 -0.55 8.40 8.36 2k7bA12 ASP 79 HA 0.49 0.33 0.90 -0.75 4.63 5.59 2k7bA12 ASP 79 HB2 0.16 -0.16 0.16 -0.04 2.71 2.83 2k7bA12 ASP 79 HB3 0.25 0.10 0.18 -0.04 2.70 3.20 2k7bA12 PHE 80 H -0.12 0.32 0.18 -0.55 8.34 8.16 2k7bA12 PHE 80 HA -0.18 0.07 0.33 -0.75 4.62 4.09 2k7bA12 PHE 80 HB2 -0.71 0.06 0.16 -0.04 3.15 2.62 2k7bA12 PHE 80 HB3 -0.18 0.04 0.02 -0.04 3.06 2.89 2k7bA12 PHE 80 HD2 -0.25 -0.00 -0.02 -0.04 7.28 6.97 2k7bA12 PHE 80 HE2 0.23 0.02 -0.23 -0.04 7.38 7.36 2k7bA12 PHE 80 HZ 0.14 0.14 0.13 -0.04 7.32 7.69 2k7bA12 ASP 81 H 0.10 -0.09 -1.00 -0.55 8.40 6.85 2k7bA12 ASP 81 HA -0.06 0.19 0.65 -0.75 4.63 4.66 2k7bA12 ASP 81 HB2 0.07 -0.07 0.09 -0.04 2.71 2.75 2k7bA12 ASP 81 HB3 0.03 0.09 -0.02 -0.04 2.70 2.75 2k7bA12 ASP 82 H 0.11 0.06 0.15 -0.55 8.40 8.17 2k7bA12 ASP 82 HA 0.04 0.15 0.48 -0.75 4.63 4.54 2k7bA12 ASP 82 HB2 0.07 0.04 0.21 -0.04 2.71 2.99 2k7bA12 ASP 82 HB3 0.14 -0.17 0.19 -0.04 2.70 2.82 2k7bA12 PHE 83 H 0.22 0.52 -0.47 -0.55 8.34 8.05 2k7bA12 PHE 83 HA 0.04 0.07 0.32 -0.75 4.62 4.29 2k7bA12 PHE 83 HB2 0.37 -0.02 -0.27 -0.04 3.15 3.20 2k7bA12 PHE 83 HB3 -0.08 0.06 -0.02 -0.04 3.06 2.98 2k7bA12 PHE 83 HD2 -0.09 0.00 -0.12 -0.04 7.28 7.03 2k7bA12 PHE 83 HE2 0.22 -0.00 -0.16 -0.04 7.38 7.40 2k7bA12 PHE 83 HZ 0.23 0.03 -0.19 -0.04 7.32 7.34 2k7bA12 VAL 84 H -0.10 0.38 -0.18 -0.55 8.24 7.79 2k7bA12 VAL 84 HA -0.29 0.07 0.34 -0.75 4.13 3.49 2k7bA12 VAL 84 HB -0.26 0.10 0.24 -0.04 2.12 2.16 2k7bA12 VAL 84 HG13 -0.10 0.00 -0.16 -0.04 0.97 0.67 2k7bA12 VAL 84 HG23 -0.45 -0.02 0.05 -0.04 0.95 0.49 2k7bA12 GLU 85 H -0.06 0.44 -0.35 -0.55 8.60 8.08 2k7bA12 GLU 85 HA -0.05 0.06 0.43 -0.75 4.29 3.98 2k7bA12 GLU 85 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 2k7bA12 GLU 85 HB3 -0.02 -0.00 -0.04 -0.04 1.99 1.89 2k7bA12 GLU 85 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 2k7bA12 GLU 85 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 2k7bA12 LEU 86 H -0.04 0.28 -0.55 -0.55 8.37 7.50 2k7bA12 LEU 86 HA -0.03 -0.02 0.35 -0.75 4.35 3.90 2k7bA12 LEU 86 HB2 -0.02 0.13 0.26 -0.04 1.64 1.97 2k7bA12 LEU 86 HB3 -0.09 -0.01 -0.09 -0.04 1.64 1.41 2k7bA12 LEU 86 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2k7bA12 LEU 86 HD13 0.04 -0.05 -0.08 -0.04 0.93 0.80 2k7bA12 LEU 86 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2k7bA12 MET 87 H -0.15 0.32 -0.45 -0.55 8.47 7.64 2k7bA12 MET 87 HA -0.09 0.11 0.46 -0.75 4.52 4.24 2k7bA12 MET 87 HB2 -0.20 0.06 0.01 -0.04 2.15 1.98 2k7bA12 MET 87 HB3 -0.11 -0.04 -0.05 -0.04 2.03 1.78 2k7bA12 MET 87 HG2 -0.13 0.04 -0.08 -0.04 2.63 2.42 2k7bA12 MET 87 HG3 -0.25 -0.05 -0.13 -0.04 2.56 2.09 2k7bA12 MET 87 HE3 -0.29 -0.03 -0.20 -0.04 2.10 1.54 2k7bA12 GLY 88 H -0.08 0.15 -0.58 -0.55 8.43 7.38 2k7bA12 GLY 88 HA2 -0.05 -0.05 0.33 -0.51 4.01 3.73 2k7bA12 GLY 88 HA3 -0.04 0.01 0.32 -0.51 4.01 3.79 2k7bA12 PRO 89 HA -0.03 0.01 0.33 -0.51 4.44 4.24 2k7bA12 PRO 89 HB2 -0.03 0.03 -0.11 -0.04 2.28 2.13 2k7bA12 PRO 89 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 2k7bA12 PRO 89 HG2 -0.03 0.12 0.01 -0.04 2.03 2.08 2k7bA12 PRO 89 HG3 -0.03 -0.05 0.03 -0.04 2.03 1.94 2k7bA12 PRO 89 HD2 -0.05 0.15 -0.47 -0.04 3.68 3.27 2k7bA12 PRO 89 HD3 -0.03 0.09 0.12 -0.04 3.65 3.79 2k7bA12 LYS 90 H -0.05 0.26 -0.85 -0.55 8.42 7.23 2k7bA12 LYS 90 HA -0.03 0.13 0.68 -0.75 4.32 4.34 2k7bA12 LYS 90 HB2 -0.05 -0.03 0.02 -0.04 1.87 1.77 2k7bA12 LYS 90 HB3 -0.05 -0.02 0.15 -0.04 1.79 1.84 2k7bA12 LYS 90 HG2 -0.03 0.18 -0.01 -0.04 1.46 1.56 2k7bA12 LYS 90 HG3 -0.04 -0.11 -0.49 -0.04 1.46 0.78 2k7bA12 LYS 90 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.47 2k7bA12 LYS 90 HD3 -0.05 0.00 -0.02 -0.04 1.68 1.56 2k7bA12 LYS 90 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.84 2k7bA12 LYS 90 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2k7bA12 LEU 91 H -0.04 0.29 -0.07 -0.55 8.37 8.01 2k7bA12 LEU 91 HA -0.05 0.07 0.26 -0.75 4.35 3.87 2k7bA12 LEU 91 HB2 -0.04 0.13 0.09 -0.04 1.64 1.78 2k7bA12 LEU 91 HB3 -0.03 -0.06 0.07 -0.04 1.64 1.58 2k7bA12 LEU 91 HG -0.03 -0.04 0.03 -0.04 1.64 1.56 2k7bA12 LEU 91 HD13 -0.07 0.01 -0.18 -0.04 0.93 0.66 2k7bA12 LEU 91 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.77