============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 5 1.000 -2.781 3.385 -5.407 -99.200 -91.000 PHE 6 1.000 -3.361 8.531 -4.540 -99.200 -91.000 HIS 48 0.900 -4.723 1.825 -17.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8oA9 LEU 1 HA -0.15 -0.11 -0.08 -0.75 4.35 3.26 2k8oA9 LEU 1 HB2 -1.15 -0.02 -0.04 -0.04 1.64 0.39 2k8oA9 LEU 1 HB3 -0.26 -0.03 0.05 -0.04 1.64 1.35 2k8oA9 LEU 1 HG -0.33 0.00 0.10 -0.04 1.64 1.37 2k8oA9 LEU 1 HD13 -1.01 -0.00 0.03 -0.04 0.93 -0.09 2k8oA9 LEU 1 HD23 -0.16 0.01 0.04 -0.04 0.89 0.75 2k8oA9 LYS 2 H 0.03 0.19 0.15 -0.55 8.42 8.24 2k8oA9 LYS 2 HA 0.37 0.13 0.55 -0.75 4.32 4.61 2k8oA9 LYS 2 HB2 0.02 0.03 -0.09 -0.04 1.87 1.78 2k8oA9 LYS 2 HB3 0.07 -0.13 0.18 -0.04 1.79 1.86 2k8oA9 LYS 2 HG2 -0.06 0.22 -0.21 -0.04 1.46 1.37 2k8oA9 LYS 2 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2k8oA9 LYS 2 HD2 0.23 0.12 0.24 -0.04 1.69 2.24 2k8oA9 LYS 2 HD3 0.07 0.01 0.07 -0.04 1.68 1.79 2k8oA9 LYS 2 HE2 0.07 -0.00 0.11 -0.04 2.99 3.13 2k8oA9 LYS 2 HE3 0.21 -0.13 0.11 -0.04 2.99 3.14 2k8oA9 VAL 3 H 0.11 0.23 0.11 -0.55 8.24 8.14 2k8oA9 VAL 3 HA 0.05 0.08 0.43 -0.75 4.13 3.93 2k8oA9 VAL 3 HB 0.09 0.14 0.40 -0.04 2.12 2.71 2k8oA9 VAL 3 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 2k8oA9 VAL 3 HG23 0.05 0.01 -0.21 -0.04 0.95 0.75 2k8oA9 GLY 4 H 0.19 0.53 -0.30 -0.55 8.43 8.30 2k8oA9 GLY 4 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 2k8oA9 GLY 4 HA3 0.03 0.17 0.40 -0.51 4.01 4.09 2k8oA9 PHE 5 H 0.42 0.15 -0.05 -0.55 8.34 8.31 2k8oA9 PHE 5 HA 0.08 0.11 0.32 -0.75 4.62 4.37 2k8oA9 PHE 5 HB2 0.08 0.07 0.07 -0.04 3.15 3.34 2k8oA9 PHE 5 HB3 0.07 0.04 0.05 -0.04 3.06 3.18 2k8oA9 PHE 5 HD2 0.09 -0.10 -0.22 -0.04 7.28 7.00 2k8oA9 PHE 5 HE2 0.12 -0.00 -0.06 -0.04 7.38 7.39 2k8oA9 PHE 5 HZ 0.20 0.02 -0.04 -0.04 7.32 7.46 2k8oA9 PHE 6 H -0.39 0.03 -0.65 -0.55 8.34 6.78 2k8oA9 PHE 6 HA -0.42 0.11 0.33 -0.75 4.62 3.89 2k8oA9 PHE 6 HB2 -0.40 -0.03 -0.02 -0.04 3.15 2.65 2k8oA9 PHE 6 HB3 -0.21 0.05 -0.10 -0.04 3.06 2.76 2k8oA9 PHE 6 HD2 -0.81 -0.03 -0.06 -0.04 7.28 6.34 2k8oA9 PHE 6 HE2 -0.04 0.03 -0.02 -0.04 7.38 7.31 2k8oA9 PHE 6 HZ -0.02 0.03 -0.01 -0.04 7.32 7.27 2k8oA9 LYS 7 H 0.01 0.54 -0.44 -0.55 8.42 7.98 2k8oA9 LYS 7 HA -0.01 0.04 0.37 -0.75 4.32 3.96 2k8oA9 LYS 7 HB2 -0.00 0.09 0.10 -0.04 1.87 2.01 2k8oA9 LYS 7 HB3 -0.01 0.04 -0.06 -0.04 1.79 1.73 2k8oA9 LYS 7 HG2 -0.05 0.01 -0.11 -0.04 1.46 1.27 2k8oA9 LYS 7 HG3 -0.04 -0.11 0.05 -0.04 1.46 1.33 2k8oA9 LYS 7 HD2 -0.02 0.00 0.01 -0.04 1.69 1.63 2k8oA9 LYS 7 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 2k8oA9 LYS 7 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2k8oA9 LYS 7 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 2k8oA9 ARG 8 H 0.01 0.51 -0.68 -0.55 8.46 7.75 2k8oA9 ARG 8 HA 0.07 0.03 0.31 -0.75 4.34 3.99 2k8oA9 ARG 8 HB2 0.10 0.09 0.14 -0.04 1.90 2.20 2k8oA9 ARG 8 HB3 -0.00 -0.00 0.07 -0.04 1.80 1.83 2k8oA9 ARG 8 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.37 2k8oA9 ARG 8 HG3 0.06 -0.01 0.04 -0.04 1.67 1.71 2k8oA9 ARG 8 HD2 0.06 0.03 0.01 -0.04 3.22 3.28 2k8oA9 ARG 8 HD3 0.09 0.01 0.01 -0.04 3.22 3.29 2k8oA9 ASN 9 H -0.07 0.36 -0.34 -0.55 8.53 7.93 2k8oA9 ASN 9 HA -0.03 0.06 0.43 -0.75 4.76 4.46 2k8oA9 ASN 9 HB2 -0.09 0.10 0.11 -0.04 2.88 2.97 2k8oA9 ASN 9 HB3 -0.05 0.01 -0.05 -0.04 2.79 2.66 2k8oA9 ASN 9 HD21 -0.17 0.03 0.05 -0.04 7.03 6.90 2k8oA9 ASN 9 HD22 -0.15 0.01 0.01 -0.04 7.74 7.57 2k8oA9 LEU 10 H -0.03 0.31 -0.16 -0.55 8.37 7.95 2k8oA9 LEU 10 HA -0.02 0.03 0.36 -0.75 4.35 3.97 2k8oA9 LEU 10 HB2 -0.02 0.15 0.19 -0.04 1.64 1.91 2k8oA9 LEU 10 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.50 2k8oA9 LEU 10 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 2k8oA9 LEU 10 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 2k8oA9 LEU 10 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.83 2k8oA9 LYS 11 H 0.00 0.39 -0.73 -0.55 8.42 7.53 2k8oA9 LYS 11 HA 0.01 0.02 0.55 -0.75 4.32 4.15 2k8oA9 LYS 11 HB2 0.06 0.14 0.14 -0.04 1.87 2.17 2k8oA9 LYS 11 HB3 0.07 0.04 -0.04 -0.04 1.79 1.82 2k8oA9 LYS 11 HG2 0.30 0.03 -0.03 -0.04 1.46 1.71 2k8oA9 LYS 11 HG3 0.16 0.01 -0.02 -0.04 1.46 1.57 2k8oA9 LYS 11 HD2 -0.19 -0.01 -0.09 -0.04 1.69 1.35 2k8oA9 LYS 11 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 2k8oA9 LYS 11 HE2 -0.02 0.07 -0.16 -0.04 2.99 2.83 2k8oA9 LYS 11 HE3 -0.17 -0.03 -0.11 -0.04 2.99 2.64 2k8oA9 GLU 12 H 0.01 0.35 0.02 -0.55 8.60 8.43 2k8oA9 GLU 12 HA 0.01 0.06 0.34 -0.75 4.29 3.95 2k8oA9 GLU 12 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 2k8oA9 GLU 12 HB3 -0.00 0.00 0.19 -0.04 1.99 2.14 2k8oA9 GLU 12 HG2 -0.01 0.10 0.05 -0.04 2.34 2.44 2k8oA9 GLU 12 HG3 -0.01 -0.01 -0.32 -0.04 2.34 1.97 2k8oA9 LYS 13 H -0.00 0.21 -0.47 -0.55 8.42 7.60 2k8oA9 LYS 13 HA -0.00 0.18 0.60 -0.75 4.32 4.34 2k8oA9 LYS 13 HB2 -0.00 0.05 -0.06 -0.04 1.87 1.82 2k8oA9 LYS 13 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 2k8oA9 LYS 13 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 2k8oA9 LYS 13 HG3 -0.01 -0.04 -0.09 -0.04 1.46 1.28 2k8oA9 LYS 13 HD2 -0.01 0.04 -0.08 -0.04 1.69 1.59 2k8oA9 LYS 13 HD3 -0.01 -0.07 -0.00 -0.04 1.68 1.55 2k8oA9 LYS 13 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2k8oA9 LYS 13 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2k8oA9 ILE 14 H -0.00 0.36 -0.13 -0.55 8.25 7.93 2k8oA9 ILE 14 HA 0.00 -0.13 0.40 -0.75 4.18 3.70 2k8oA9 ILE 14 HB -0.00 0.20 0.29 -0.04 1.89 2.34 2k8oA9 ILE 14 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.25 2k8oA9 ILE 14 HG13 -0.01 -0.20 0.15 -0.04 1.21 1.10 2k8oA9 ILE 14 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 2k8oA9 ILE 14 HD13 -0.01 -0.03 0.06 -0.04 0.88 0.86 2k8oA9 GLU 15 H 0.02 0.81 -0.12 -0.55 8.60 8.76 2k8oA9 GLU 15 HA 0.02 -0.02 0.27 -0.75 4.29 3.81 2k8oA9 GLU 15 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 2k8oA9 GLU 15 HB3 0.03 -0.02 0.04 -0.04 1.99 2.01 2k8oA9 GLU 15 HG2 0.02 -0.13 -0.07 -0.04 2.34 2.12 2k8oA9 GLU 15 HG3 0.01 0.11 -0.22 -0.04 2.34 2.20 2k8oA9 ALA 16 H 0.01 0.06 -1.16 -0.55 8.40 6.76 2k8oA9 ALA 16 HA 0.01 0.14 0.84 -0.75 4.34 4.57 2k8oA9 ALA 16 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 2k8oA9 GLY 17 H 0.00 0.61 0.04 -0.55 8.43 8.54 2k8oA9 GLY 17 HA2 0.00 0.02 0.20 -0.51 4.01 3.73 2k8oA9 GLY 17 HA3 0.00 0.03 0.55 -0.51 4.01 4.08 2k8oA9 ARG 18 H -0.00 0.21 0.01 -0.55 8.46 8.13 2k8oA9 ARG 18 HA -0.00 0.16 0.60 -0.75 4.34 4.34 2k8oA9 ARG 18 HB2 -0.00 -0.10 -0.29 -0.04 1.90 1.47 2k8oA9 ARG 18 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.72 2k8oA9 ARG 18 HG2 -0.00 0.28 -0.24 -0.04 1.67 1.66 2k8oA9 ARG 18 HG3 -0.01 -0.14 -0.15 -0.04 1.67 1.34 2k8oA9 ARG 18 HD2 -0.01 -0.09 -0.02 -0.04 3.22 3.06 2k8oA9 ARG 18 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 2k8oA9 GLY 19 H -0.01 0.05 0.07 -0.55 8.43 8.00 2k8oA9 GLY 19 HA2 -0.01 0.13 0.51 -0.51 4.01 4.13 2k8oA9 GLY 19 HA3 -0.00 -0.14 0.17 -0.51 4.01 3.52 2k8oA9 VAL 20 H -0.01 0.62 0.31 -0.55 8.24 8.61 2k8oA9 VAL 20 HA -0.01 0.11 0.48 -0.75 4.13 3.96 2k8oA9 VAL 20 HB -0.01 -0.04 0.14 -0.04 2.12 2.17 2k8oA9 VAL 20 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 2k8oA9 VAL 20 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2k8oA9 PRO 21 HA -0.00 0.13 0.41 -0.51 4.44 4.46 2k8oA9 PRO 21 HB2 -0.00 -0.09 -0.04 -0.04 2.28 2.11 2k8oA9 PRO 21 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2k8oA9 PRO 21 HG2 -0.00 -0.05 0.24 -0.04 2.03 2.18 2k8oA9 PRO 21 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2k8oA9 PRO 21 HD2 -0.01 0.21 0.32 -0.04 3.68 4.17 2k8oA9 PRO 21 HD3 -0.01 0.11 0.11 -0.04 3.65 3.82 2k8oA9 ASN 22 H -0.00 0.03 -0.08 -0.55 8.53 7.93 2k8oA9 ASN 22 HA -0.00 -0.24 0.35 -0.75 4.76 4.11 2k8oA9 ASN 22 HB2 -0.00 0.05 0.05 -0.04 2.88 2.94 2k8oA9 ASN 22 HB3 -0.00 -0.04 -0.10 -0.04 2.79 2.61 2k8oA9 ASN 22 HD21 -0.00 -0.08 0.05 -0.04 7.03 6.96 2k8oA9 ASN 22 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 2k8oA9 GLY 23 H -0.00 -0.30 -0.01 -0.55 8.43 7.57 2k8oA9 GLY 23 HA2 -0.00 0.24 0.71 -0.51 4.01 4.44 2k8oA9 GLY 23 HA3 -0.00 0.07 0.27 -0.51 4.01 3.84 2k8oA9 ILE 24 H -0.00 -0.13 0.11 -0.55 8.25 7.68 2k8oA9 ILE 24 HA 0.00 0.20 0.59 -0.75 4.18 4.22 2k8oA9 ILE 24 HB 0.00 -0.00 0.02 -0.04 1.89 1.86 2k8oA9 ILE 24 HG12 0.00 0.21 -0.42 -0.04 1.49 1.25 2k8oA9 ILE 24 HG13 -0.00 -0.19 -0.29 -0.04 1.21 0.70 2k8oA9 ILE 24 HG23 0.00 0.04 0.10 -0.04 0.93 1.03 2k8oA9 ILE 24 HD13 0.00 0.01 -0.03 -0.04 0.88 0.81 2k8oA9 PRO 25 HA 0.00 0.14 0.45 -0.51 4.44 4.52 2k8oA9 PRO 25 HB2 0.00 0.05 0.05 -0.04 2.28 2.34 2k8oA9 PRO 25 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 2k8oA9 PRO 25 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 2k8oA9 PRO 25 HG3 -0.00 0.13 0.05 -0.04 2.03 2.18 2k8oA9 PRO 25 HD2 -0.00 -0.11 0.23 -0.04 3.68 3.75 2k8oA9 PRO 25 HD3 0.00 0.25 0.15 -0.04 3.65 4.00 2k8oA9 ALA 26 H 0.00 -0.08 -0.59 -0.55 8.40 7.19 2k8oA9 ALA 26 HA -0.00 0.19 0.43 -0.75 4.34 4.20 2k8oA9 ALA 26 HB3 0.00 -0.03 0.12 -0.04 1.41 1.46 2k8oA9 GLU 27 H 0.00 0.30 -0.16 -0.55 8.60 8.20 2k8oA9 GLU 27 HA 0.00 0.08 0.43 -0.75 4.29 4.04 2k8oA9 GLU 27 HB2 0.00 0.05 -0.03 -0.04 2.09 2.07 2k8oA9 GLU 27 HB3 0.00 0.08 0.09 -0.04 1.99 2.13 2k8oA9 GLU 27 HG2 0.00 0.09 0.13 -0.04 2.34 2.52 2k8oA9 GLU 27 HG3 0.00 -0.24 0.12 -0.04 2.34 2.18 2k8oA9 ASP 28 H 0.00 0.14 -0.32 -0.55 8.40 7.67 2k8oA9 ASP 28 HA 0.01 0.08 0.42 -0.75 4.63 4.38 2k8oA9 ASP 28 HB2 0.00 0.11 0.05 -0.04 2.71 2.83 2k8oA9 ASP 28 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 2k8oA9 SER 29 H 0.00 0.30 -0.46 -0.55 8.46 7.76 2k8oA9 SER 29 HA 0.01 0.08 0.59 -0.75 4.49 4.41 2k8oA9 SER 29 HB2 0.00 0.02 -0.22 -0.04 3.95 3.71 2k8oA9 SER 29 HB3 -0.00 -0.04 0.08 -0.04 3.93 3.92 2k8oA9 GLU 30 H 0.01 0.56 0.07 -0.55 8.60 8.69 2k8oA9 GLU 30 HA 0.02 0.01 0.44 -0.75 4.29 4.00 2k8oA9 GLU 30 HB2 0.02 0.03 0.10 -0.04 2.09 2.19 2k8oA9 GLU 30 HB3 0.01 0.04 0.28 -0.04 1.99 2.27 2k8oA9 GLU 30 HG2 0.01 0.27 0.11 -0.04 2.34 2.68 2k8oA9 GLU 30 HG3 0.01 -0.04 -0.45 -0.04 2.34 1.82 2k8oA9 GLN 31 H 0.01 0.32 -0.49 -0.55 8.47 7.77 2k8oA9 GLN 31 HA 0.01 0.05 0.34 -0.75 4.36 4.01 2k8oA9 GLN 31 HB2 0.01 0.02 0.09 -0.04 2.15 2.22 2k8oA9 GLN 31 HB3 0.01 0.22 0.08 -0.04 2.02 2.29 2k8oA9 GLN 31 HG2 0.01 0.00 -0.17 -0.04 2.40 2.21 2k8oA9 GLN 31 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.25 2k8oA9 GLN 31 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2k8oA9 GLN 31 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2k8oA9 LEU 32 H 0.02 0.32 -0.31 -0.55 8.37 7.85 2k8oA9 LEU 32 HA 0.02 0.12 0.65 -0.75 4.35 4.39 2k8oA9 LEU 32 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 2k8oA9 LEU 32 HB3 0.02 -0.03 0.03 -0.04 1.64 1.63 2k8oA9 LEU 32 HG 0.01 -0.01 -0.05 -0.04 1.64 1.55 2k8oA9 LEU 32 HD13 0.01 0.02 0.08 -0.04 0.93 1.00 2k8oA9 LEU 32 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2k8oA9 ALA 33 H 0.03 0.42 -0.04 -0.55 8.40 8.27 2k8oA9 ALA 33 HA 0.08 0.04 0.40 -0.75 4.34 4.10 2k8oA9 ALA 33 HB3 0.03 0.05 -0.20 -0.04 1.41 1.25 2k8oA9 SER 34 H 0.04 0.76 -0.13 -0.55 8.46 8.59 2k8oA9 SER 34 HA 0.05 0.04 0.36 -0.75 4.49 4.20 2k8oA9 SER 34 HB2 0.02 0.06 0.03 -0.04 3.95 4.02 2k8oA9 SER 34 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 2k8oA9 GLY 35 H 0.03 0.26 -0.34 -0.55 8.43 7.83 2k8oA9 GLY 35 HA2 0.01 0.07 0.46 -0.51 4.01 4.04 2k8oA9 GLY 35 HA3 0.01 0.06 0.30 -0.51 4.01 3.87 2k8oA9 GLN 36 H 0.05 0.39 -0.36 -0.55 8.47 8.01 2k8oA9 GLN 36 HA 0.03 0.05 0.53 -0.75 4.36 4.22 2k8oA9 GLN 36 HB2 0.12 0.09 0.19 -0.04 2.15 2.50 2k8oA9 GLN 36 HB3 0.12 -0.11 0.01 -0.04 2.02 2.00 2k8oA9 GLN 36 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 2k8oA9 GLN 36 HG3 0.05 -0.02 -0.08 -0.04 2.39 2.29 2k8oA9 GLN 36 HE21 0.03 0.02 -0.03 -0.04 6.97 6.94 2k8oA9 GLN 36 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 2k8oA9 GLU 37 H 0.01 0.38 -0.36 -0.55 8.60 8.09 2k8oA9 GLU 37 HA -0.60 -0.02 0.38 -0.75 4.29 3.29 2k8oA9 GLU 37 HB2 -0.05 0.12 0.14 -0.04 2.09 2.26 2k8oA9 GLU 37 HB3 -0.12 0.05 -0.05 -0.04 1.99 1.83 2k8oA9 GLU 37 HG2 -1.00 -0.05 0.07 -0.04 2.34 1.32 2k8oA9 GLU 37 HG3 -0.16 -0.04 -0.02 -0.04 2.34 2.08 2k8oA9 ALA 38 H -0.04 0.22 -0.76 -0.55 8.40 7.28 2k8oA9 ALA 38 HA -0.04 0.03 0.24 -0.75 4.34 3.82 2k8oA9 ALA 38 HB3 -0.02 0.06 0.04 -0.04 1.41 1.45 2k8oA9 GLY 39 H -0.05 0.31 -0.80 -0.55 8.43 7.34 2k8oA9 GLY 39 HA2 -0.01 -0.13 0.30 -0.51 4.01 3.66 2k8oA9 GLY 39 HA3 -0.02 -0.04 0.20 -0.51 4.01 3.65 2k8oA9 ASP 40 H -0.01 0.01 0.28 -0.55 8.40 8.12 2k8oA9 ASP 40 HA -0.02 0.09 0.44 -0.75 4.63 4.38 2k8oA9 ASP 40 HB2 -0.01 -0.07 0.22 -0.04 2.71 2.81 2k8oA9 ASP 40 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.59 2k8oA9 PRO 41 HA -0.01 0.11 0.44 -0.51 4.44 4.47 2k8oA9 PRO 41 HB2 -0.01 -0.19 0.07 -0.04 2.28 2.11 2k8oA9 PRO 41 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2k8oA9 PRO 41 HG2 0.00 -0.06 -0.08 -0.04 2.03 1.85 2k8oA9 PRO 41 HG3 -0.00 0.08 0.03 -0.04 2.03 2.10 2k8oA9 PRO 41 HD2 -0.01 -0.03 0.05 -0.04 3.68 3.65 2k8oA9 PRO 41 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 2k8oA9 GLY 42 H -0.02 0.17 0.21 -0.55 8.43 8.25 2k8oA9 GLY 42 HA2 0.02 0.26 0.69 -0.51 4.01 4.47 2k8oA9 GLY 42 HA3 -0.02 0.11 0.40 -0.51 4.01 3.99 2k8oA9 CYS 43 H -0.01 0.13 0.05 -0.55 8.50 8.12 2k8oA9 CYS 43 HA 0.04 -0.06 0.53 -0.75 4.58 4.34 2k8oA9 CYS 43 HB2 0.02 0.02 0.11 -0.04 2.97 3.07 2k8oA9 CYS 43 HB3 -0.01 0.11 0.13 -0.04 2.97 3.15 2k8oA9 LEU 44 H 0.03 0.12 -0.85 -0.55 8.37 7.13 2k8oA9 LEU 44 HA 0.05 0.13 0.69 -0.75 4.35 4.47 2k8oA9 LEU 44 HB2 0.02 -0.08 -0.08 -0.04 1.64 1.46 2k8oA9 LEU 44 HB3 0.02 0.19 -0.09 -0.04 1.64 1.72 2k8oA9 LEU 44 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 2k8oA9 LEU 44 HD13 0.04 0.02 0.09 -0.04 0.93 1.04 2k8oA9 LEU 44 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 2k8oA9 LYS 45 H 0.09 0.29 -0.25 -0.55 8.42 8.00 2k8oA9 LYS 45 HA 0.27 0.13 0.47 -0.75 4.32 4.43 2k8oA9 LYS 45 HB2 0.15 0.04 0.15 -0.04 1.87 2.17 2k8oA9 LYS 45 HB3 0.12 0.14 0.28 -0.04 1.79 2.29 2k8oA9 LYS 45 HG2 0.21 -0.02 -0.13 -0.04 1.46 1.47 2k8oA9 LYS 45 HG3 0.19 -0.11 -0.20 -0.04 1.46 1.31 2k8oA9 LYS 45 HD2 0.23 0.02 0.14 -0.04 1.69 2.03 2k8oA9 LYS 45 HD3 0.25 0.17 0.17 -0.04 1.68 2.24 2k8oA9 LYS 45 HE2 0.10 0.08 0.09 -0.04 2.99 3.22 2k8oA9 LYS 45 HE3 0.13 -0.02 0.06 -0.04 2.99 3.13 2k8oA9 PRO 46 HA 0.08 0.11 0.20 -0.51 4.44 4.32 2k8oA9 PRO 46 HB2 0.08 0.06 -0.12 -0.04 2.28 2.26 2k8oA9 PRO 46 HB3 0.15 -0.31 -0.30 -0.04 2.02 1.52 2k8oA9 PRO 46 HG2 0.09 0.21 -0.03 -0.04 2.03 2.26 2k8oA9 PRO 46 HG3 0.14 0.18 0.21 -0.04 2.03 2.51 2k8oA9 PRO 46 HD2 0.11 -0.16 -0.99 -0.04 3.68 2.60 2k8oA9 PRO 46 HD3 0.17 0.31 0.16 -0.04 3.65 4.25 2k8oA9 LEU 47 H 0.10 0.28 -0.64 -0.55 8.37 7.56 2k8oA9 LEU 47 HA 0.04 0.11 0.61 -0.75 4.35 4.36 2k8oA9 LEU 47 HB2 0.07 0.11 0.11 -0.04 1.64 1.89 2k8oA9 LEU 47 HB3 0.05 0.02 -0.04 -0.04 1.64 1.64 2k8oA9 LEU 47 HG 0.03 -0.02 0.02 -0.04 1.64 1.64 2k8oA9 LEU 47 HD13 0.04 0.02 -0.05 -0.04 0.93 0.91 2k8oA9 LEU 47 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 2k8oA9 HIS 48 H 0.18 0.31 -0.16 -0.55 8.41 8.19 2k8oA9 HIS 48 HA 0.02 0.10 0.59 -0.75 4.63 4.58 2k8oA9 HIS 48 HB2 0.01 -0.07 -0.31 -0.04 3.26 2.85 2k8oA9 HIS 48 HB3 0.02 0.23 -0.03 -0.04 3.20 3.38 2k8oA9 HIS 48 HD2 0.01 0.10 -0.15 -0.04 6.97 6.89 2k8oA9 HIS 48 HE1 0.02 -0.04 -0.00 -0.04 7.75 7.69 2k8oA9 GLU 49 H -0.25 0.61 -0.04 -0.55 8.60 8.38 2k8oA9 GLU 49 HA -0.64 0.04 0.29 -0.75 4.29 3.22 2k8oA9 GLU 49 HB2 -0.13 -0.05 -0.09 -0.04 2.09 1.78 2k8oA9 GLU 49 HB3 -0.18 0.07 -0.03 -0.04 1.99 1.81 2k8oA9 GLU 49 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 2k8oA9 GLU 49 HG3 -0.05 -0.11 -0.14 -0.04 2.34 2.00 2k8oA9 LYS 50 H -0.09 0.23 -0.71 -0.55 8.42 7.30 2k8oA9 LYS 50 HA -0.04 0.03 0.34 -0.75 4.32 3.89 2k8oA9 LYS 50 HB2 -0.02 0.03 0.06 -0.04 1.87 1.90 2k8oA9 LYS 50 HB3 -0.02 0.21 -0.00 -0.04 1.79 1.94 2k8oA9 LYS 50 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 2k8oA9 LYS 50 HG3 -0.01 0.01 -0.38 -0.04 1.46 1.03 2k8oA9 LYS 50 HD2 -0.02 -0.07 0.07 -0.04 1.69 1.63 2k8oA9 LYS 50 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2k8oA9 LYS 50 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2k8oA9 LYS 50 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.86 2k8oA9 ASP 51 H -0.05 0.38 -0.25 -0.55 8.40 7.94 2k8oA9 ASP 51 HA -0.01 0.04 0.51 -0.75 4.63 4.41 2k8oA9 ASP 51 HB2 0.01 0.12 0.08 -0.04 2.71 2.88 2k8oA9 ASP 51 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 2k8oA9 SER 52 H -0.12 0.36 -0.51 -0.55 8.46 7.65 2k8oA9 SER 52 HA -0.02 0.03 0.40 -0.75 4.49 4.15 2k8oA9 SER 52 HB2 -0.26 0.04 0.10 -0.04 3.95 3.80 2k8oA9 SER 52 HB3 -0.09 0.01 -0.10 -0.04 3.93 3.71 2k8oA9 GLU 53 H -0.06 0.53 -0.16 -0.55 8.60 8.36 2k8oA9 GLU 53 HA -0.02 0.04 0.43 -0.75 4.29 3.98 2k8oA9 GLU 53 HB2 -0.02 0.11 0.11 -0.04 2.09 2.25 2k8oA9 GLU 53 HB3 -0.02 -0.05 0.11 -0.04 1.99 1.98 2k8oA9 GLU 53 HG2 -0.05 0.29 0.16 -0.04 2.34 2.70 2k8oA9 GLU 53 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 2k8oA9 SER 54 H -0.02 0.29 -0.37 -0.55 8.46 7.82 2k8oA9 SER 54 HA -0.01 0.05 0.75 -0.75 4.49 4.52 2k8oA9 SER 54 HB2 -0.01 0.13 0.12 -0.04 3.95 4.15 2k8oA9 SER 54 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 2k8oA9 GLY 55 H -0.01 0.40 -0.16 -0.55 8.43 8.12 2k8oA9 GLY 55 HA2 0.00 0.23 0.62 -0.51 4.01 4.36 2k8oA9 GLY 55 HA3 0.01 0.09 0.33 -0.51 4.01 3.92 2k8oA9 GLY 56 H -0.01 0.30 -0.46 -0.55 8.43 7.72 2k8oA9 GLY 56 HA2 0.00 0.18 0.30 -0.51 4.01 3.99 2k8oA9 GLY 56 HA3 -0.00 -0.04 0.26 -0.51 4.01 3.72 2k8oA9 GLY 57 H -0.00 0.14 -0.65 -0.55 8.43 7.37 2k8oA9 GLY 57 HA2 -0.00 0.27 0.33 -0.51 4.01 4.10 2k8oA9 GLY 57 HA3 -0.00 -0.19 0.25 -0.51 4.01 3.55 2k8oA9 LYS 58 H 0.00 0.13 -0.25 -0.55 8.42 7.75 2k8oA9 LYS 58 HA 0.00 0.16 0.50 -0.75 4.32 4.24 2k8oA9 LYS 58 HB2 0.00 -0.21 0.01 -0.04 1.87 1.63 2k8oA9 LYS 58 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 2k8oA9 LYS 58 HG2 0.01 -0.06 0.00 -0.04 1.46 1.37 2k8oA9 LYS 58 HG3 0.01 0.11 -0.17 -0.04 1.46 1.36 2k8oA9 LYS 58 HD2 0.00 0.15 0.11 -0.04 1.69 1.91 2k8oA9 LYS 58 HD3 0.00 -0.10 0.03 -0.04 1.68 1.57 2k8oA9 LYS 58 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 2k8oA9 LYS 58 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2k8oA9 ASP 59 H 0.01 0.22 -0.27 -0.55 8.40 7.81 2k8oA9 ASP 59 HA 0.01 0.02 0.35 -0.75 4.63 4.25 2k8oA9 ASP 59 HB2 0.01 -0.07 -0.03 -0.04 2.71 2.57 2k8oA9 ASP 59 HB3 0.01 0.27 -0.18 -0.04 2.70 2.76 2k8oA9 GLY 60 H 0.00 0.10 -0.67 -0.55 8.43 7.31 2k8oA9 GLY 60 HA2 0.00 0.41 0.54 -0.51 4.01 4.46 2k8oA9 GLY 60 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62