============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 38 1.000 -6.674 5.740 6.392 -99.200 -91.000 PHE 46 1.000 -1.236 3.116 -6.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ikdA12 GLN 11 H 0.00 0.06 0.17 -0.55 8.47 8.15 2ikdA12 GLN 11 HA 0.00 -0.06 0.24 -0.75 4.36 3.78 2ikdA12 GLN 11 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 2ikdA12 GLN 11 HB3 0.00 -0.01 -0.02 -0.04 2.02 1.95 2ikdA12 GLN 11 HG2 0.00 0.09 -0.18 -0.04 2.40 2.28 2ikdA12 GLN 11 HG3 0.00 -0.10 0.10 -0.04 2.39 2.35 2ikdA12 GLN 11 HE21 0.00 0.06 -0.01 -0.04 6.97 6.98 2ikdA12 GLN 11 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2ikdA12 ALA 12 H 0.00 0.14 0.14 -0.55 8.40 8.13 2ikdA12 ALA 12 HA 0.00 0.17 1.03 -0.75 4.34 4.79 2ikdA12 ALA 12 HB3 0.00 0.02 0.18 -0.04 1.41 1.58 2ikdA12 CYS 13 H 0.01 0.14 -0.25 -0.55 8.50 7.85 2ikdA12 CYS 13 HA 0.01 0.23 0.82 -0.75 4.58 4.88 2ikdA12 CYS 13 HB2 0.01 0.04 -0.09 -0.04 2.97 2.88 2ikdA12 CYS 13 HB3 0.01 0.04 -0.24 -0.04 2.97 2.73 2ikdA12 THR 14 H 0.01 0.24 0.03 -0.55 8.28 8.01 2ikdA12 THR 14 HA 0.01 -0.04 0.84 -0.75 4.39 4.45 2ikdA12 THR 14 HB 0.00 0.01 0.02 -0.04 4.32 4.31 2ikdA12 THR 14 HG23 0.00 0.03 0.08 -0.04 1.22 1.29 2ikdA12 LEU 15 H 0.01 0.06 -0.04 -0.55 8.37 7.85 2ikdA12 LEU 15 HA 0.02 0.20 0.28 -0.75 4.35 4.09 2ikdA12 LEU 15 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 2ikdA12 LEU 15 HB3 0.02 0.08 -0.01 -0.04 1.64 1.68 2ikdA12 LEU 15 HG 0.01 -0.34 -0.03 -0.04 1.64 1.24 2ikdA12 LEU 15 HD13 0.02 0.04 -0.12 -0.04 0.93 0.82 2ikdA12 LEU 15 HD23 0.01 0.00 -0.22 -0.04 0.89 0.65 2ikdA12 PRO 16 HA -0.01 0.14 0.36 -0.51 4.44 4.42 2ikdA12 PRO 16 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 2ikdA12 PRO 16 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 2ikdA12 PRO 16 HG2 0.02 0.03 -0.01 -0.04 2.03 2.03 2ikdA12 PRO 16 HG3 -0.00 0.22 -0.16 -0.04 2.03 2.04 2ikdA12 PRO 16 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 2ikdA12 PRO 16 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 2ikdA12 ASN 17 H 0.01 -0.00 -0.54 -0.55 8.53 7.45 2ikdA12 ASN 17 HA 0.00 0.15 0.52 -0.75 4.76 4.67 2ikdA12 ASN 17 HB2 0.02 -0.04 -0.02 -0.04 2.88 2.79 2ikdA12 ASN 17 HB3 0.01 -0.00 -0.19 -0.04 2.79 2.56 2ikdA12 ASN 17 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 2ikdA12 ASN 17 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 2ikdA12 ASN 18 H 0.01 0.39 -0.43 -0.55 8.53 7.94 2ikdA12 ASN 18 HA 0.00 -0.09 0.27 -0.75 4.76 4.20 2ikdA12 ASN 18 HB2 -0.00 0.06 -0.33 -0.04 2.88 2.56 2ikdA12 ASN 18 HB3 0.00 0.15 0.35 -0.04 2.79 3.26 2ikdA12 ASN 18 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 2ikdA12 ASN 18 HD22 0.00 0.04 0.03 -0.04 7.74 7.76 2ikdA12 ASP 19 H 0.01 -0.08 0.08 -0.55 8.40 7.86 2ikdA12 ASP 19 HA 0.01 0.16 0.55 -0.75 4.63 4.59 2ikdA12 ASP 19 HB2 0.01 -0.00 -0.43 -0.04 2.71 2.25 2ikdA12 ASP 19 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 2ikdA12 LYS 20 H 0.01 -0.06 0.10 -0.55 8.42 7.90 2ikdA12 LYS 20 HA 0.01 0.01 0.36 -0.75 4.32 3.95 2ikdA12 LYS 20 HB2 0.00 0.26 0.00 -0.04 1.87 2.09 2ikdA12 LYS 20 HB3 0.00 0.01 0.05 -0.04 1.79 1.82 2ikdA12 LYS 20 HG2 0.00 0.01 -0.04 -0.04 1.46 1.40 2ikdA12 LYS 20 HG3 0.00 -0.09 -0.12 -0.04 1.46 1.21 2ikdA12 LYS 20 HD2 0.00 0.06 -0.11 -0.04 1.69 1.60 2ikdA12 LYS 20 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.57 2ikdA12 LYS 20 HE2 0.00 -0.11 -0.25 -0.04 2.99 2.59 2ikdA12 LYS 20 HE3 0.00 0.03 -0.09 -0.04 2.99 2.89 2ikdA12 GLY 21 H 0.01 0.26 0.21 -0.55 8.43 8.35 2ikdA12 GLY 21 HA2 0.01 0.10 0.50 -0.51 4.01 4.10 2ikdA12 GLY 21 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 2ikdA12 THR 22 H 0.01 0.46 0.19 -0.55 8.28 8.39 2ikdA12 THR 22 HA 0.00 0.16 1.16 -0.75 4.39 4.97 2ikdA12 THR 22 HB 0.01 0.05 0.14 -0.04 4.32 4.47 2ikdA12 THR 22 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 2ikdA12 CYS 23 H 0.00 0.93 0.43 -0.55 8.50 9.32 2ikdA12 CYS 23 HA 0.01 0.16 1.25 -0.75 4.58 5.24 2ikdA12 CYS 23 HB2 0.01 -0.12 -0.12 -0.04 2.97 2.69 2ikdA12 CYS 23 HB3 0.00 0.02 0.07 -0.04 2.97 3.02 2ikdA12 LYS 24 H 0.00 0.61 0.43 -0.55 8.42 8.90 2ikdA12 LYS 24 HA -0.00 0.15 0.81 -0.75 4.32 4.52 2ikdA12 LYS 24 HB2 -0.00 -0.10 0.13 -0.04 1.87 1.86 2ikdA12 LYS 24 HB3 -0.00 0.07 -0.05 -0.04 1.79 1.77 2ikdA12 LYS 24 HG2 0.00 -0.02 -0.11 -0.04 1.46 1.29 2ikdA12 LYS 24 HG3 0.00 0.12 -0.04 -0.04 1.46 1.50 2ikdA12 LYS 24 HD2 0.00 -0.17 -0.07 -0.04 1.69 1.40 2ikdA12 LYS 24 HD3 -0.00 0.03 -0.06 -0.04 1.68 1.61 2ikdA12 LYS 24 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2ikdA12 LYS 24 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.81 2ikdA12 SER 25 H -0.01 0.10 0.17 -0.55 8.46 8.18 2ikdA12 SER 25 HA -0.02 0.21 0.49 -0.75 4.49 4.43 2ikdA12 SER 25 HB2 -0.01 -0.08 0.07 -0.04 3.95 3.89 2ikdA12 SER 25 HB3 -0.02 -0.01 0.17 -0.04 3.93 4.03 2ikdA12 LEU 26 H -0.01 0.28 0.05 -0.55 8.37 8.13 2ikdA12 LEU 26 HA -0.00 0.16 0.70 -0.75 4.35 4.45 2ikdA12 LEU 26 HB2 -0.00 0.02 0.14 -0.04 1.64 1.75 2ikdA12 LEU 26 HB3 -0.01 0.07 -0.05 -0.04 1.64 1.61 2ikdA12 LEU 26 HG -0.01 -0.04 -0.03 -0.04 1.64 1.51 2ikdA12 LEU 26 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 2ikdA12 LEU 26 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.76 2ikdA12 LEU 27 H -0.01 0.09 -0.65 -0.55 8.37 7.25 2ikdA12 LEU 27 HA -0.00 0.25 0.73 -0.75 4.35 4.58 2ikdA12 LEU 27 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.62 2ikdA12 LEU 27 HB3 -0.01 0.05 0.13 -0.04 1.64 1.77 2ikdA12 LEU 27 HG -0.01 -0.20 -0.57 -0.04 1.64 0.82 2ikdA12 LEU 27 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2ikdA12 LEU 27 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2ikdA12 GLN 28 H -0.00 0.03 -0.20 -0.55 8.47 7.76 2ikdA12 GLN 28 HA -0.00 0.24 0.74 -0.75 4.36 4.58 2ikdA12 GLN 28 HB2 -0.00 -0.03 -0.05 -0.04 2.15 2.03 2ikdA12 GLN 28 HB3 -0.00 0.02 -0.06 -0.04 2.02 1.93 2ikdA12 GLN 28 HG2 -0.00 0.06 0.06 -0.04 2.40 2.48 2ikdA12 GLN 28 HG3 -0.00 -0.00 -0.34 -0.04 2.39 2.01 2ikdA12 GLN 28 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.94 2ikdA12 GLN 28 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2ikdA12 CYS 29 H -0.00 0.12 0.04 -0.55 8.50 8.11 2ikdA12 CYS 29 HA 0.00 0.12 0.54 -0.75 4.58 4.48 2ikdA12 CYS 29 HB2 0.00 0.15 0.14 -0.04 2.97 3.22 2ikdA12 CYS 29 HB3 0.00 -0.15 0.18 -0.04 2.97 2.96 2ikdA12 ASP 30 H -0.00 0.38 0.28 -0.55 8.40 8.51 2ikdA12 ASP 30 HA -0.00 0.09 0.28 -0.75 4.63 4.25 2ikdA12 ASP 30 HB2 -0.00 0.01 0.16 -0.04 2.71 2.84 2ikdA12 ASP 30 HB3 -0.00 0.03 -0.04 -0.04 2.70 2.65 2ikdA12 VAL 31 H -0.00 0.06 -0.33 -0.55 8.24 7.42 2ikdA12 VAL 31 HA -0.00 0.12 0.40 -0.75 4.13 3.90 2ikdA12 VAL 31 HB -0.00 0.08 -0.01 -0.04 2.12 2.15 2ikdA12 VAL 31 HG13 0.00 0.02 0.00 -0.04 0.97 0.95 2ikdA12 VAL 31 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.84 2ikdA12 ALA 32 H 0.00 0.14 -0.27 -0.55 8.40 7.72 2ikdA12 ALA 32 HA 0.00 0.09 0.41 -0.75 4.34 4.09 2ikdA12 ALA 32 HB3 0.01 0.06 0.07 -0.04 1.41 1.50 2ikdA12 SER 33 H -0.00 0.32 -0.29 -0.55 8.46 7.94 2ikdA12 SER 33 HA -0.00 0.07 0.40 -0.75 4.49 4.21 2ikdA12 SER 33 HB2 -0.00 0.05 0.07 -0.04 3.95 4.04 2ikdA12 SER 33 HB3 -0.00 0.02 -0.08 -0.04 3.93 3.82 2ikdA12 LYS 34 H -0.01 0.36 -0.26 -0.55 8.42 7.96 2ikdA12 LYS 34 HA -0.01 0.07 0.39 -0.75 4.32 4.01 2ikdA12 LYS 34 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 2ikdA12 LYS 34 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 2ikdA12 LYS 34 HG2 -0.01 -0.11 0.17 -0.04 1.46 1.47 2ikdA12 LYS 34 HG3 -0.01 0.10 0.02 -0.04 1.46 1.53 2ikdA12 LYS 34 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.50 2ikdA12 LYS 34 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 2ikdA12 LYS 34 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 2ikdA12 LYS 34 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 2ikdA12 ILE 35 H -0.01 0.34 -0.35 -0.55 8.25 7.68 2ikdA12 ILE 35 HA -0.03 0.04 0.44 -0.75 4.18 3.88 2ikdA12 ILE 35 HB -0.02 0.14 0.13 -0.04 1.89 2.09 2ikdA12 ILE 35 HG12 -0.03 -0.04 0.02 -0.04 1.49 1.39 2ikdA12 ILE 35 HG13 -0.02 0.13 0.11 -0.04 1.21 1.39 2ikdA12 ILE 35 HG23 -0.07 -0.00 -0.05 -0.04 0.93 0.77 2ikdA12 ILE 35 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.67 2ikdA12 ILE 36 H -0.01 0.39 -0.19 -0.55 8.25 7.89 2ikdA12 ILE 36 HA -0.02 0.06 0.35 -0.75 4.18 3.82 2ikdA12 ILE 36 HB -0.01 0.11 0.08 -0.04 1.89 2.04 2ikdA12 ILE 36 HG12 -0.00 0.27 0.14 -0.04 1.49 1.85 2ikdA12 ILE 36 HG13 0.00 -0.05 0.01 -0.04 1.21 1.13 2ikdA12 ILE 36 HG23 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2ikdA12 ILE 36 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 2ikdA12 SER 37 H -0.01 0.29 -0.45 -0.55 8.46 7.75 2ikdA12 SER 37 HA -0.01 0.12 0.70 -0.75 4.49 4.55 2ikdA12 SER 37 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.87 2ikdA12 SER 37 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 2ikdA12 LYS 38 H -0.02 0.12 -0.50 -0.55 8.42 7.47 2ikdA12 LYS 38 HA -0.02 0.10 0.86 -0.75 4.32 4.50 2ikdA12 LYS 38 HB2 -0.03 0.02 0.24 -0.04 1.87 2.06 2ikdA12 LYS 38 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.62 2ikdA12 LYS 38 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 2ikdA12 LYS 38 HG3 -0.02 -0.12 -0.12 -0.04 1.46 1.17 2ikdA12 LYS 38 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.55 2ikdA12 LYS 38 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 2ikdA12 LYS 38 HE2 -0.01 -0.01 0.09 -0.04 2.99 3.02 2ikdA12 LYS 38 HE3 -0.01 0.09 0.06 -0.04 2.99 3.09 2ikdA12 LYS 39 H -0.04 0.51 0.00 -0.55 8.42 8.34 2ikdA12 LYS 39 HA -0.03 0.13 0.75 -0.75 4.32 4.41 2ikdA12 LYS 39 HB2 -0.07 -0.04 0.12 -0.04 1.87 1.84 2ikdA12 LYS 39 HB3 -0.07 -0.00 0.12 -0.04 1.79 1.80 2ikdA12 LYS 39 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.35 2ikdA12 LYS 39 HG3 -0.03 0.30 -0.25 -0.04 1.46 1.43 2ikdA12 LYS 39 HD2 -0.04 -0.00 -0.10 -0.04 1.69 1.50 2ikdA12 LYS 39 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.51 2ikdA12 LYS 39 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 2ikdA12 LYS 39 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2ikdA12 PRO 40 HA -0.02 0.13 0.40 -0.51 4.44 4.44 2ikdA12 PRO 40 HB2 -0.01 -0.06 -0.04 -0.04 2.28 2.13 2ikdA12 PRO 40 HB3 -0.01 0.00 0.14 -0.04 2.02 2.12 2ikdA12 PRO 40 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.96 2ikdA12 PRO 40 HG3 -0.01 0.17 0.02 -0.04 2.03 2.17 2ikdA12 PRO 40 HD2 -0.02 0.06 0.04 -0.04 3.68 3.72 2ikdA12 PRO 40 HD3 -0.02 0.18 -0.37 -0.04 3.65 3.41 2ikdA12 ARG 41 H -0.00 0.22 0.16 -0.55 8.46 8.29 2ikdA12 ARG 41 HA 0.00 -0.01 0.37 -0.75 4.34 3.96 2ikdA12 ARG 41 HB2 -0.03 0.34 -0.44 -0.04 1.90 1.73 2ikdA12 ARG 41 HB3 0.02 -0.23 -0.11 -0.04 1.80 1.43 2ikdA12 ARG 41 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 2ikdA12 ARG 41 HG3 0.02 -0.23 0.11 -0.04 1.67 1.53 2ikdA12 ARG 41 HD2 -0.01 -0.04 0.10 -0.04 3.22 3.23 2ikdA12 ARG 41 HD3 -0.04 0.26 0.10 -0.04 3.22 3.50 2ikdA12 THR 42 H 0.02 0.14 0.12 -0.55 8.28 8.01 2ikdA12 THR 42 HA 0.02 0.28 0.70 -0.75 4.39 4.63 2ikdA12 THR 42 HB 0.01 -0.10 0.29 -0.04 4.32 4.48 2ikdA12 THR 42 HG23 0.01 0.03 0.07 -0.04 1.22 1.29 2ikdA12 ALA 43 H 0.02 0.20 0.18 -0.55 8.40 8.25 2ikdA12 ALA 43 HA 0.02 0.14 0.43 -0.75 4.34 4.17 2ikdA12 ALA 43 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2ikdA12 GLN 44 H 0.04 0.01 -0.25 -0.55 8.47 7.72 2ikdA12 GLN 44 HA 0.09 0.12 0.40 -0.75 4.36 4.22 2ikdA12 GLN 44 HB2 0.05 -0.12 0.06 -0.04 2.15 2.11 2ikdA12 GLN 44 HB3 0.12 0.13 -0.06 -0.04 2.02 2.16 2ikdA12 GLN 44 HG2 0.09 0.05 0.03 -0.04 2.40 2.52 2ikdA12 GLN 44 HG3 0.05 -0.06 0.03 -0.04 2.39 2.36 2ikdA12 GLN 44 HE21 0.03 -0.04 0.01 -0.04 6.97 6.94 2ikdA12 GLN 44 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 2ikdA12 ASP 45 H 0.06 0.07 -0.61 -0.55 8.40 7.36 2ikdA12 ASP 45 HA 0.10 0.10 0.39 -0.75 4.63 4.47 2ikdA12 ASP 45 HB2 0.02 -0.07 0.02 -0.04 2.71 2.64 2ikdA12 ASP 45 HB3 0.04 0.27 0.04 -0.04 2.70 3.01 2ikdA12 GLU 46 H 0.06 0.33 -0.28 -0.55 8.60 8.16 2ikdA12 GLU 46 HA 0.08 0.07 0.41 -0.75 4.29 4.10 2ikdA12 GLU 46 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 2ikdA12 GLU 46 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 2ikdA12 GLU 46 HG2 0.06 0.01 0.01 -0.04 2.34 2.39 2ikdA12 GLU 46 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 2ikdA12 LYS 47 H 0.05 0.47 -0.16 -0.55 8.42 8.22 2ikdA12 LYS 47 HA -0.03 0.06 0.45 -0.75 4.32 4.05 2ikdA12 LYS 47 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 2ikdA12 LYS 47 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 2ikdA12 LYS 47 HG2 0.07 0.02 0.27 -0.04 1.46 1.78 2ikdA12 LYS 47 HG3 0.06 0.10 0.04 -0.04 1.46 1.62 2ikdA12 LYS 47 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2ikdA12 LYS 47 HD3 0.04 -0.11 0.01 -0.04 1.68 1.58 2ikdA12 LYS 47 HE2 0.02 0.06 -0.00 -0.04 2.99 3.02 2ikdA12 LYS 47 HE3 -0.15 0.00 -0.05 -0.04 2.99 2.75 2ikdA12 PHE 48 H 0.20 0.39 -0.28 -0.55 8.34 8.10 2ikdA12 PHE 48 HA 0.01 0.04 0.47 -0.75 4.62 4.39 2ikdA12 PHE 48 HB2 0.01 0.19 0.21 -0.04 3.15 3.51 2ikdA12 PHE 48 HB3 0.02 0.02 -0.03 -0.04 3.06 3.02 2ikdA12 PHE 48 HD2 0.01 0.04 0.01 -0.04 7.28 7.30 2ikdA12 PHE 48 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 2ikdA12 PHE 48 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2ikdA12 LEU 49 H 0.17 0.62 -0.13 -0.55 8.37 8.48 2ikdA12 LEU 49 HA 0.13 0.05 0.46 -0.75 4.35 4.24 2ikdA12 LEU 49 HB2 0.11 -0.03 0.02 -0.04 1.64 1.70 2ikdA12 LEU 49 HB3 0.10 0.00 0.09 -0.04 1.64 1.80 2ikdA12 LEU 49 HG 0.12 0.08 0.32 -0.04 1.64 2.13 2ikdA12 LEU 49 HD13 0.28 0.02 -0.17 -0.04 0.93 1.02 2ikdA12 LEU 49 HD23 0.11 -0.04 -0.12 -0.04 0.89 0.80 2ikdA12 ARG 50 H 0.09 0.40 -0.32 -0.55 8.46 8.09 2ikdA12 ARG 50 HA 0.22 0.05 0.38 -0.75 4.34 4.24 2ikdA12 ARG 50 HB2 -0.03 0.09 0.12 -0.04 1.90 2.04 2ikdA12 ARG 50 HB3 -0.02 0.06 0.11 -0.04 1.80 1.91 2ikdA12 ARG 50 HG2 0.02 0.01 -0.08 -0.04 1.67 1.57 2ikdA12 ARG 50 HG3 -0.06 -0.04 0.00 -0.04 1.67 1.52 2ikdA12 ARG 50 HD2 -0.17 -0.01 -0.03 -0.04 3.22 2.97 2ikdA12 ARG 50 HD3 -0.08 -0.00 -0.05 -0.04 3.22 3.06 2ikdA12 GLU 51 H 0.02 0.33 -0.36 -0.55 8.60 8.04 2ikdA12 GLU 51 HA -0.01 0.05 0.52 -0.75 4.29 4.09 2ikdA12 GLU 51 HB2 -0.10 0.13 0.21 -0.04 2.09 2.29 2ikdA12 GLU 51 HB3 -0.07 -0.08 0.03 -0.04 1.99 1.83 2ikdA12 GLU 51 HG2 -0.08 0.01 0.05 -0.04 2.34 2.28 2ikdA12 GLU 51 HG3 -0.17 -0.05 0.03 -0.04 2.34 2.12 2ikdA12 SER 52 H 0.07 0.34 -0.33 -0.55 8.46 7.99 2ikdA12 SER 52 HA 0.04 0.11 0.80 -0.75 4.49 4.69 2ikdA12 SER 52 HB2 0.08 -0.00 0.26 -0.04 3.95 4.25 2ikdA12 SER 52 HB3 0.06 -0.01 0.25 -0.04 3.93 4.18 2ikdA12 ALA 53 H 0.06 0.35 -0.67 -0.55 8.40 7.59 2ikdA12 ALA 53 HA 0.03 -0.09 0.76 -0.75 4.34 4.28 2ikdA12 ALA 53 HB3 0.08 0.04 0.04 -0.04 1.41 1.53 2ikdA12 CYS 54 H 0.01 0.07 -0.22 -0.55 8.50 7.81 2ikdA12 CYS 54 HA 0.02 0.03 0.35 -0.75 4.58 4.22 2ikdA12 CYS 54 HB2 -0.00 -0.03 0.06 -0.04 2.97 2.96 2ikdA12 CYS 54 HB3 0.00 0.00 0.03 -0.04 2.97 2.97 2ikdA12 GLY 55 H 0.05 0.42 0.36 -0.55 8.43 8.71 2ikdA12 GLY 55 HA2 0.07 0.01 0.36 -0.51 4.01 3.94 2ikdA12 GLY 55 HA3 0.04 0.03 0.39 -0.51 4.01 3.96 2ikdA12 PHE 56 H 0.15 0.14 0.02 -0.55 8.34 8.10 2ikdA12 PHE 56 HA 0.00 0.19 0.86 -0.75 4.62 4.92 2ikdA12 PHE 56 HB2 0.00 0.02 -0.06 -0.04 3.15 3.08 2ikdA12 PHE 56 HB3 0.00 -0.00 0.16 -0.04 3.06 3.18 2ikdA12 PHE 56 HD2 0.00 0.05 -0.15 -0.04 7.28 7.14 2ikdA12 PHE 56 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 2ikdA12 PHE 56 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 2ikdA12 ASP 57 H -0.12 0.26 -0.05 -0.55 8.40 7.94 2ikdA12 ASP 57 HA 0.03 0.16 0.64 -0.75 4.63 4.70 2ikdA12 ASP 57 HB2 -0.04 0.11 0.06 -0.04 2.71 2.81 2ikdA12 ASP 57 HB3 -0.05 -0.19 0.03 -0.04 2.70 2.45 2ikdA12 GLY 58 H -0.20 0.15 -0.12 -0.55 8.43 7.72 2ikdA12 GLY 58 HA2 -0.11 0.07 0.23 -0.51 4.01 3.69 2ikdA12 GLY 58 HA3 -0.01 0.24 0.84 -0.51 4.01 4.56 2ikdA12 GLN 59 H -0.03 0.20 -0.10 -0.55 8.47 7.99 2ikdA12 GLN 59 HA -0.03 0.14 0.49 -0.75 4.36 4.21 2ikdA12 GLN 59 HB2 -0.02 -0.01 0.08 -0.04 2.15 2.16 2ikdA12 GLN 59 HB3 -0.02 0.03 -0.05 -0.04 2.02 1.94 2ikdA12 GLN 59 HG2 -0.01 0.03 0.07 -0.04 2.40 2.44 2ikdA12 GLN 59 HG3 -0.01 -0.00 0.00 -0.04 2.39 2.34 2ikdA12 GLN 59 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 2ikdA12 GLN 59 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 2ikdA12 THR 60 H -0.07 -0.07 -0.33 -0.55 8.28 7.27 2ikdA12 THR 60 HA -0.05 0.26 0.84 -0.75 4.39 4.69 2ikdA12 THR 60 HB -0.05 -0.03 0.13 -0.04 4.32 4.33 2ikdA12 THR 60 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.13 2ikdA12 PRO 61 HA -0.17 0.05 0.43 -0.51 4.44 4.24 2ikdA12 PRO 61 HB2 -0.06 -0.03 -0.03 -0.04 2.28 2.12 2ikdA12 PRO 61 HB3 -0.10 0.07 0.04 -0.04 2.02 2.00 2ikdA12 PRO 61 HG2 -0.04 -0.08 0.13 -0.04 2.03 1.99 2ikdA12 PRO 61 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 2ikdA12 PRO 61 HD2 -0.05 0.07 0.24 -0.04 3.68 3.91 2ikdA12 PRO 61 HD3 -0.06 0.29 -0.26 -0.04 3.65 3.57 2ikdA12 LYS 62 H -0.11 0.27 0.22 -0.55 8.42 8.24 2ikdA12 LYS 62 HA -0.03 0.05 0.75 -0.75 4.32 4.34 2ikdA12 LYS 62 HB2 -0.04 0.13 -0.04 -0.04 1.87 1.88 2ikdA12 LYS 62 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.62 2ikdA12 LYS 62 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.25 2ikdA12 LYS 62 HG3 -0.03 0.03 -0.12 -0.04 1.46 1.30 2ikdA12 LYS 62 HD2 -0.04 -0.04 -0.46 -0.04 1.69 1.12 2ikdA12 LYS 62 HD3 -0.05 0.13 -0.21 -0.04 1.68 1.51 2ikdA12 LYS 62 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.80 2ikdA12 LYS 62 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 2ikdA12 VAL 63 H -0.01 0.52 0.24 -0.55 8.24 8.45 2ikdA12 VAL 63 HA 0.02 0.26 0.98 -0.75 4.13 4.64 2ikdA12 VAL 63 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 2ikdA12 VAL 63 HG13 0.03 0.07 0.10 -0.04 0.97 1.13 2ikdA12 VAL 63 HG23 0.01 0.01 -0.29 -0.04 0.95 0.64 2ikdA12 CYS 64 H 0.03 0.99 0.34 -0.55 8.50 9.32 2ikdA12 CYS 64 HA 0.01 0.10 1.06 -0.75 4.58 5.00 2ikdA12 CYS 64 HB2 0.03 0.05 -0.09 -0.04 2.97 2.92 2ikdA12 CYS 64 HB3 0.02 -0.06 -0.20 -0.04 2.97 2.69 2ikdA12 CYS 65 H 0.01 0.87 0.44 -0.55 8.50 9.28 2ikdA12 CYS 65 HA 0.02 0.23 1.00 -0.75 4.58 5.08 2ikdA12 CYS 65 HB2 0.01 0.01 0.10 -0.04 2.97 3.04 2ikdA12 CYS 65 HB3 0.01 -0.06 0.02 -0.04 2.97 2.91 2ikdA12 PRO 66 HA 0.01 0.03 0.45 -0.51 4.44 4.42 2ikdA12 PRO 66 HB2 0.01 0.09 0.10 -0.04 2.28 2.45 2ikdA12 PRO 66 HB3 0.02 -0.00 0.04 -0.04 2.02 2.03 2ikdA12 PRO 66 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2ikdA12 PRO 66 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2ikdA12 PRO 66 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 2ikdA12 PRO 66 HD3 0.02 0.22 0.08 -0.04 3.65 3.93