============================================================================= 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. TYR 9 0.840 3.632 5.800 5.701 -99.200 -91.000 TRP 14 1.040 -3.467 -7.172 0.995 -99.200 -91.000 TRP6 14 1.020 -4.134 -7.931 3.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ivaA12 LYS 1 HA -0.71 -0.07 0.11 -0.75 4.32 2.89 1ivaA12 LYS 1 HB2 -0.33 -0.02 0.05 -0.04 1.87 1.53 1ivaA12 LYS 1 HB3 -0.23 0.00 -0.04 -0.04 1.79 1.49 1ivaA12 LYS 1 HG2 -0.37 -0.01 -0.03 -0.04 1.46 1.00 1ivaA12 LYS 1 HG3 -0.91 0.02 -0.04 -0.04 1.46 0.48 1ivaA12 LYS 1 HD2 -0.13 0.00 -0.02 -0.04 1.69 1.51 1ivaA12 LYS 1 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 1ivaA12 LYS 1 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 1ivaA12 LYS 1 HE3 0.21 0.01 -0.03 -0.04 2.99 3.14 1ivaA12 LYS 2 H -0.23 0.18 -0.01 -0.55 8.42 7.82 1ivaA12 LYS 2 HA -0.11 0.07 0.72 -0.75 4.32 4.25 1ivaA12 LYS 2 HB2 -0.09 0.02 0.15 -0.04 1.87 1.91 1ivaA12 LYS 2 HB3 -0.07 -0.00 0.03 -0.04 1.79 1.71 1ivaA12 LYS 2 HG2 -0.06 0.03 -0.06 -0.04 1.46 1.33 1ivaA12 LYS 2 HG3 -0.08 -0.03 -0.15 -0.04 1.46 1.15 1ivaA12 LYS 2 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.60 1ivaA12 LYS 2 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1ivaA12 LYS 2 HE2 -0.05 0.00 -0.01 -0.04 2.99 2.89 1ivaA12 LYS 2 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 1ivaA12 LYS 3 H -0.09 0.15 0.10 -0.55 8.42 8.02 1ivaA12 LYS 3 HA -0.06 -0.07 0.38 -0.75 4.32 3.81 1ivaA12 LYS 3 HB2 -0.05 -0.04 -0.10 -0.04 1.87 1.64 1ivaA12 LYS 3 HB3 -0.06 0.14 0.21 -0.04 1.79 2.04 1ivaA12 LYS 3 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1ivaA12 LYS 3 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.39 1ivaA12 LYS 3 HD2 -0.04 0.03 -0.06 -0.04 1.69 1.58 1ivaA12 LYS 3 HD3 -0.04 -0.03 -0.29 -0.04 1.68 1.28 1ivaA12 LYS 3 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 1ivaA12 LYS 3 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 1ivaA12 CYS 4 H -0.08 0.02 0.01 -0.55 8.50 7.90 1ivaA12 CYS 4 HA -0.07 -0.16 0.18 -0.75 4.58 3.77 1ivaA12 CYS 4 HB2 -0.03 -0.13 -0.26 -0.04 2.97 2.51 1ivaA12 CYS 4 HB3 -0.04 0.03 -0.21 -0.04 2.97 2.72 1ivaA12 ILE 5 H -0.04 -0.08 0.12 -0.55 8.25 7.71 1ivaA12 ILE 5 HA -0.07 0.24 0.70 -0.75 4.18 4.30 1ivaA12 ILE 5 HB 0.04 -0.11 0.19 -0.04 1.89 1.96 1ivaA12 ILE 5 HG12 -0.10 -0.15 -0.47 -0.04 1.49 0.73 1ivaA12 ILE 5 HG13 0.22 0.03 -0.13 -0.04 1.21 1.29 1ivaA12 ILE 5 HG23 0.09 0.02 -0.10 -0.04 0.93 0.91 1ivaA12 ILE 5 HD13 -0.13 0.05 -0.17 -0.04 0.88 0.60 1ivaA12 ALA 6 H -0.03 0.25 0.01 -0.55 8.40 8.09 1ivaA12 ALA 6 HA -0.01 0.12 0.60 -0.75 4.34 4.29 1ivaA12 ALA 6 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1ivaA12 LYS 7 H 0.00 0.42 -0.32 -0.55 8.42 7.97 1ivaA12 LYS 7 HA 0.02 0.07 0.54 -0.75 4.32 4.19 1ivaA12 LYS 7 HB2 0.03 0.08 -0.29 -0.04 1.87 1.65 1ivaA12 LYS 7 HB3 0.06 -0.08 -0.15 -0.04 1.79 1.57 1ivaA12 LYS 7 HG2 0.07 0.15 -0.43 -0.04 1.46 1.21 1ivaA12 LYS 7 HG3 0.05 0.01 -0.04 -0.04 1.46 1.44 1ivaA12 LYS 7 HD2 0.08 -0.10 -0.12 -0.04 1.69 1.51 1ivaA12 LYS 7 HD3 0.07 0.07 -0.12 -0.04 1.68 1.66 1ivaA12 LYS 7 HE2 0.04 0.01 -0.04 -0.04 2.99 2.97 1ivaA12 LYS 7 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.89 1ivaA12 ASP 8 H -0.01 0.12 0.06 -0.55 8.40 8.03 1ivaA12 ASP 8 HA -0.16 0.20 0.65 -0.75 4.63 4.57 1ivaA12 ASP 8 HB2 -0.53 0.04 -0.08 -0.04 2.71 2.10 1ivaA12 ASP 8 HB3 -0.20 -0.12 0.18 -0.04 2.70 2.52 1ivaA12 TYR 9 H -0.13 0.35 0.21 -0.55 8.29 8.17 1ivaA12 TYR 9 HA 0.02 0.09 0.33 -0.75 4.56 4.25 1ivaA12 TYR 9 HB2 0.02 0.10 0.25 -0.04 3.06 3.39 1ivaA12 TYR 9 HB3 0.01 0.01 0.14 -0.04 2.98 3.10 1ivaA12 TYR 9 HD2 0.01 0.11 -0.13 -0.04 7.15 7.10 1ivaA12 TYR 9 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1ivaA12 GLY 10 H 0.08 0.06 0.09 -0.55 8.43 8.11 1ivaA12 GLY 10 HA2 0.11 0.06 0.35 -0.51 4.01 4.03 1ivaA12 GLY 10 HA3 0.13 0.01 0.22 -0.51 4.01 3.86 1ivaA12 ARG 11 H 0.11 0.03 0.05 -0.55 8.46 8.09 1ivaA12 ARG 11 HA 0.02 0.32 0.11 -0.75 4.34 4.03 1ivaA12 ARG 11 HB2 0.04 -0.07 0.13 -0.04 1.90 1.96 1ivaA12 ARG 11 HB3 0.00 -0.08 0.18 -0.04 1.80 1.86 1ivaA12 ARG 11 HG2 -0.02 -0.14 0.03 -0.04 1.67 1.50 1ivaA12 ARG 11 HG3 -0.04 0.02 -0.13 -0.04 1.67 1.48 1ivaA12 ARG 11 HD2 0.02 0.19 0.00 -0.04 3.22 3.39 1ivaA12 ARG 11 HD3 0.01 -0.11 0.02 -0.04 3.22 3.11 1ivaA12 CYS 12 HA -0.23 0.03 -0.05 -0.75 4.58 3.58 1ivaA12 CYS 12 HB2 0.35 -0.14 -0.01 -0.04 2.97 3.14 1ivaA12 CYS 12 HB3 0.25 0.15 -0.14 -0.04 2.97 3.19 1ivaA12 LYS 13 H -1.00 0.01 -0.04 -0.55 8.42 6.84 1ivaA12 LYS 13 HA -0.24 -0.18 0.33 -0.75 4.32 3.48 1ivaA12 LYS 13 HB2 -0.21 -0.08 -0.17 -0.04 1.87 1.37 1ivaA12 LYS 13 HB3 -0.28 0.19 0.34 -0.04 1.79 2.00 1ivaA12 LYS 13 HG2 -0.08 -0.12 -0.07 -0.04 1.46 1.14 1ivaA12 LYS 13 HG3 -0.10 -0.01 -0.24 -0.04 1.46 1.07 1ivaA12 LYS 13 HD2 -0.07 -0.06 -0.08 -0.04 1.69 1.44 1ivaA12 LYS 13 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.50 1ivaA12 LYS 13 HE2 -0.14 0.01 -0.07 -0.04 2.99 2.74 1ivaA12 LYS 13 HE3 -0.05 0.07 -0.01 -0.04 2.99 2.95 1ivaA12 TRP 14 H -0.07 -0.07 0.09 -0.55 7.97 7.37 1ivaA12 TRP 14 HA 0.00 0.26 0.50 -0.75 4.62 4.63 1ivaA12 TRP 14 HB2 0.00 -0.09 -0.18 -0.04 3.23 2.92 1ivaA12 TRP 14 HB3 0.00 0.12 0.00 -0.04 3.23 3.31 1ivaA12 TRP 14 HD1 0.00 -0.06 0.01 -0.04 7.22 7.14 1ivaA12 TRP 14 HE1 0.00 0.06 -0.13 -0.04 10.20 10.09 1ivaA12 TRP 14 HE3 0.00 -0.04 -0.06 -0.04 7.59 7.45 1ivaA12 TRP 14 HZ2 0.01 -0.01 -0.26 -0.04 7.44 7.14 1ivaA12 TRP 14 HZ3 0.00 -0.03 -0.07 -0.04 7.13 6.99 1ivaA12 TRP 14 HH2 0.01 -0.01 -0.11 -0.04 7.19 7.04 1ivaA12 GLY 15 H 0.32 0.20 0.03 -0.55 8.43 8.43 1ivaA12 GLY 15 HA2 0.07 0.17 0.56 -0.51 4.01 4.31 1ivaA12 GLY 15 HA3 0.10 0.05 0.41 -0.51 4.01 4.05 1ivaA12 GLY 16 H 0.17 -0.07 -0.56 -0.55 8.43 7.42 1ivaA12 GLY 16 HA2 0.19 -0.09 0.33 -0.51 4.01 3.93 1ivaA12 GLY 16 HA3 0.11 0.11 0.36 -0.51 4.01 4.08 1ivaA12 THR 17 H 0.25 0.16 0.09 -0.55 8.28 8.24 1ivaA12 THR 17 HA 0.02 0.20 0.55 -0.75 4.39 4.40 1ivaA12 THR 17 HB -0.14 -0.05 -0.09 -0.04 4.32 4.00 1ivaA12 THR 17 HG23 -0.20 0.02 -0.12 -0.04 1.22 0.88 1ivaA12 PRO 18 HA 0.03 0.03 0.47 -0.51 4.44 4.46 1ivaA12 PRO 18 HB2 0.00 0.26 0.01 -0.04 2.28 2.51 1ivaA12 PRO 18 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 1ivaA12 PRO 18 HG2 -0.02 -0.14 0.02 -0.04 2.03 1.85 1ivaA12 PRO 18 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1ivaA12 PRO 18 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 1ivaA12 PRO 18 HD3 0.00 0.21 0.16 -0.04 3.65 3.97 1ivaA12 CYS 19 H 0.01 -0.05 -0.37 -0.55 8.50 7.55 1ivaA12 CYS 19 HA 0.01 -0.24 0.36 -0.75 4.58 3.96 1ivaA12 CYS 19 HB2 0.08 -0.02 0.04 -0.04 2.97 3.03 1ivaA12 CYS 19 HB3 0.03 0.19 0.20 -0.04 2.97 3.35 1ivaA12 CYS 20 H -0.01 0.39 0.22 -0.55 8.50 8.55 1ivaA12 CYS 20 HA -0.02 0.06 0.22 -0.75 4.58 4.08 1ivaA12 CYS 20 HB2 -0.03 0.01 -0.31 -0.04 2.97 2.60 1ivaA12 CYS 20 HB3 -0.02 0.05 -0.11 -0.04 2.97 2.84 1ivaA12 ARG 21 H -0.02 0.07 0.08 -0.55 8.46 8.03 1ivaA12 ARG 21 HA -0.01 -0.02 0.35 -0.75 4.34 3.90 1ivaA12 ARG 21 HB2 -0.02 0.10 0.03 -0.04 1.90 1.97 1ivaA12 ARG 21 HB3 -0.02 0.02 0.10 -0.04 1.80 1.86 1ivaA12 ARG 21 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1ivaA12 ARG 21 HG3 -0.02 -0.06 -0.29 -0.04 1.67 1.27 1ivaA12 ARG 21 HD2 -0.02 0.02 -0.11 -0.04 3.22 3.07 1ivaA12 ARG 21 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 1ivaA12 GLY 22 H -0.01 0.00 0.03 -0.55 8.43 7.90 1ivaA12 GLY 22 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1ivaA12 GLY 22 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 1ivaA12 ARG 23 H -0.00 0.07 -0.00 -0.55 8.46 7.97 1ivaA12 ARG 23 HA -0.01 0.14 0.66 -0.75 4.34 4.38 1ivaA12 ARG 23 HB2 -0.01 0.06 -0.66 -0.04 1.90 1.24 1ivaA12 ARG 23 HB3 0.00 0.04 -0.26 -0.04 1.80 1.54 1ivaA12 ARG 23 HG2 -0.00 -0.06 -0.07 -0.04 1.67 1.50 1ivaA12 ARG 23 HG3 -0.01 0.02 0.06 -0.04 1.67 1.70 1ivaA12 ARG 23 HD2 -0.05 -0.11 -0.26 -0.04 3.22 2.76 1ivaA12 ARG 23 HD3 -0.06 0.11 -0.51 -0.04 3.22 2.73 1ivaA12 GLY 24 H 0.01 0.37 0.10 -0.55 8.43 8.37 1ivaA12 GLY 24 HA2 0.03 0.02 0.67 -0.51 4.01 4.22 1ivaA12 GLY 24 HA3 0.02 -0.07 0.39 -0.51 4.01 3.84 1ivaA12 CYS 25 H 0.05 0.18 0.10 -0.55 8.50 8.29 1ivaA12 CYS 25 HA 0.06 0.19 0.32 -0.75 4.58 4.39 1ivaA12 CYS 25 HB2 0.18 -0.02 0.00 -0.04 2.97 3.09 1ivaA12 CYS 25 HB3 0.14 -0.22 0.11 -0.04 2.97 2.95 1ivaA12 ILE 26 H 0.05 -0.09 0.06 -0.55 8.25 7.71 1ivaA12 ILE 26 HA 0.01 -0.13 0.36 -0.75 4.18 3.67 1ivaA12 ILE 26 HB 0.02 0.35 0.08 -0.04 1.89 2.30 1ivaA12 ILE 26 HG12 0.02 -0.11 -0.05 -0.04 1.49 1.31 1ivaA12 ILE 26 HG13 0.02 -0.04 -0.49 -0.04 1.21 0.67 1ivaA12 ILE 26 HG23 0.01 -0.00 0.04 -0.04 0.93 0.93 1ivaA12 ILE 26 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 1ivaA12 CYS 27 H 0.00 0.06 0.13 -0.55 8.50 8.14 1ivaA12 CYS 27 HA -0.02 0.06 0.34 -0.75 4.58 4.21 1ivaA12 CYS 27 HB2 -0.02 0.10 0.09 -0.04 2.97 3.10 1ivaA12 CYS 27 HB3 -0.03 -0.34 0.10 -0.04 2.97 2.66 1ivaA12 SER 28 H -0.02 -0.15 -0.05 -0.55 8.46 7.70 1ivaA12 SER 28 HA 0.00 0.25 0.48 -0.75 4.49 4.47 1ivaA12 SER 28 HB2 -0.02 -0.13 -0.09 -0.04 3.95 3.66 1ivaA12 SER 28 HB3 -0.01 -0.10 0.12 -0.04 3.93 3.90 1ivaA12 ILE 29 H -0.01 0.22 0.05 -0.55 8.25 7.95 1ivaA12 ILE 29 HA -0.01 0.21 0.71 -0.75 4.18 4.34 1ivaA12 ILE 29 HB -0.01 0.03 0.16 -0.04 1.89 2.03 1ivaA12 ILE 29 HG12 -0.01 0.03 0.06 -0.04 1.49 1.53 1ivaA12 ILE 29 HG13 -0.01 -0.00 0.08 -0.04 1.21 1.23 1ivaA12 ILE 29 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 1ivaA12 ILE 29 HD13 -0.01 0.00 0.07 -0.04 0.88 0.89 1ivaA12 MET 30 H -0.02 0.18 -0.60 -0.55 8.47 7.49 1ivaA12 MET 30 HA -0.02 0.18 0.37 -0.75 4.52 4.30 1ivaA12 MET 30 HB2 -0.02 0.15 -0.14 -0.04 2.15 2.10 1ivaA12 MET 30 HB3 -0.03 -0.33 -0.05 -0.04 2.03 1.58 1ivaA12 MET 30 HG2 -0.03 0.03 -0.16 -0.04 2.63 2.43 1ivaA12 MET 30 HG3 -0.02 0.07 0.06 -0.04 2.56 2.63 1ivaA12 MET 30 HE3 -0.03 0.02 -0.03 -0.04 2.10 2.01 1ivaA12 GLY 31 H -0.03 -0.09 -0.00 -0.55 8.43 7.76 1ivaA12 GLY 31 HA2 -0.03 0.01 0.29 -0.51 4.01 3.76 1ivaA12 GLY 31 HA3 -0.03 0.22 0.70 -0.51 4.01 4.39 1ivaA12 THR 32 H -0.06 -0.20 -0.04 -0.55 8.28 7.43 1ivaA12 THR 32 HA -0.11 0.21 0.66 -0.75 4.39 4.40 1ivaA12 THR 32 HB -0.05 -0.12 -0.21 -0.04 4.32 3.89 1ivaA12 THR 32 HG23 -0.07 0.02 -0.12 -0.04 1.22 1.01 1ivaA12 ASN 33 H -0.06 -0.12 0.06 -0.55 8.53 7.86 1ivaA12 ASN 33 HA -0.08 0.27 0.49 -0.75 4.76 4.68 1ivaA12 ASN 33 HB2 -0.04 -0.21 0.10 -0.04 2.88 2.68 1ivaA12 ASN 33 HB3 -0.03 0.07 0.20 -0.04 2.79 2.98 1ivaA12 ASN 33 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.95 1ivaA12 ASN 33 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 1ivaA12 CYS 34 H -0.11 0.21 -0.94 -0.55 8.50 7.11 1ivaA12 CYS 34 HA -0.03 -0.26 0.03 -0.75 4.58 3.57 1ivaA12 CYS 34 HB2 -0.12 0.08 -0.51 -0.04 2.97 2.38 1ivaA12 CYS 34 HB3 -0.04 0.17 -0.39 -0.04 2.97 2.67 1ivaA12 GLU 35 H 0.01 0.45 0.04 -0.55 8.60 8.55 1ivaA12 GLU 35 HA 0.07 0.21 0.21 -0.75 4.29 4.02 1ivaA12 GLU 35 HB2 0.14 -0.14 -0.05 -0.04 2.09 2.01 1ivaA12 GLU 35 HB3 0.06 0.11 -0.09 -0.04 1.99 2.04 1ivaA12 GLU 35 HG2 0.04 -0.11 -0.28 -0.04 2.34 1.95 1ivaA12 GLU 35 HG3 0.07 0.13 -0.14 -0.04 2.34 2.36 1ivaA12 CYS 36 H 0.09 -0.18 0.12 -0.55 8.50 7.98 1ivaA12 CYS 36 HA 0.05 -0.11 0.56 -0.75 4.58 4.34 1ivaA12 CYS 36 HB2 -0.00 -0.49 0.41 -0.04 2.97 2.85 1ivaA12 CYS 36 HB3 -0.02 0.10 0.10 -0.04 2.97 3.10 1ivaA12 LYS 37 HA -0.02 -0.02 0.26 -0.75 4.32 3.79 1ivaA12 LYS 37 HB2 -0.00 0.31 0.40 -0.04 1.87 2.53 1ivaA12 LYS 37 HB3 -0.01 -0.01 0.18 -0.04 1.79 1.91 1ivaA12 LYS 37 HG2 0.10 -0.08 0.04 -0.04 1.46 1.47 1ivaA12 LYS 37 HG3 0.07 0.01 -0.12 -0.04 1.46 1.38 1ivaA12 LYS 37 HD2 0.03 -0.06 0.04 -0.04 1.69 1.66 1ivaA12 LYS 37 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.60 1ivaA12 LYS 37 HE2 0.02 0.25 0.08 -0.04 2.99 3.30 1ivaA12 LYS 37 HE3 0.02 -0.14 0.03 -0.04 2.99 2.86 1ivaA12 PRO 38 HA -0.58 -0.06 0.31 -0.51 4.44 3.61 1ivaA12 PRO 38 HB2 -0.13 -0.01 0.02 -0.04 2.28 2.12 1ivaA12 PRO 38 HB3 -0.46 0.00 0.04 -0.04 2.02 1.57 1ivaA12 PRO 38 HG2 -0.05 0.02 0.13 -0.04 2.03 2.09 1ivaA12 PRO 38 HG3 0.05 0.01 0.07 -0.04 2.03 2.13 1ivaA12 PRO 38 HD2 -0.05 0.14 0.18 -0.04 3.68 3.91 1ivaA12 PRO 38 HD3 -0.03 0.09 0.17 -0.04 3.65 3.84 1ivaA12 ARG 39 H -0.18 0.03 0.24 -0.55 8.46 8.00 1ivaA12 ARG 39 HA -0.06 0.23 0.68 -0.75 4.34 4.44 1ivaA12 ARG 39 HB2 -0.04 0.07 0.09 -0.04 1.90 1.98 1ivaA12 ARG 39 HB3 -0.05 0.18 0.03 -0.04 1.80 1.91 1ivaA12 ARG 39 HG2 -0.07 -0.09 -0.01 -0.04 1.67 1.45 1ivaA12 ARG 39 HG3 -0.05 -0.07 -0.21 -0.04 1.67 1.31 1ivaA12 ARG 39 HD2 -0.02 0.00 -0.18 -0.04 3.22 2.98 1ivaA12 ARG 39 HD3 -0.03 0.13 -0.14 -0.04 3.22 3.15 1ivaA12 LEU 40 H -0.03 0.33 0.14 -0.55 8.37 8.26 1ivaA12 LEU 40 HA -0.02 -0.09 0.33 -0.75 4.35 3.81 1ivaA12 LEU 40 HB2 -0.02 0.11 0.09 -0.04 1.64 1.78 1ivaA12 LEU 40 HB3 -0.01 0.05 0.16 -0.04 1.64 1.80 1ivaA12 LEU 40 HG -0.01 -0.30 -0.08 -0.04 1.64 1.22 1ivaA12 LEU 40 HD13 -0.01 0.04 -0.12 -0.04 0.93 0.80 1ivaA12 LEU 40 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.69 1ivaA12 ILE 41 H -0.02 0.14 0.32 -0.55 8.25 8.14 1ivaA12 ILE 41 HA -0.01 0.10 0.26 -0.75 4.18 3.78 1ivaA12 ILE 41 HB -0.01 0.11 -0.06 -0.04 1.89 1.89 1ivaA12 ILE 41 HG12 0.00 -0.01 0.12 -0.04 1.49 1.56 1ivaA12 ILE 41 HG13 -0.00 0.01 0.08 -0.04 1.21 1.26 1ivaA12 ILE 41 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 1ivaA12 ILE 41 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.85 1ivaA12 MET 42 H -0.00 0.00 0.00 -0.55 8.47 7.92 1ivaA12 MET 42 HA 0.01 0.12 0.54 -0.75 4.52 4.44 1ivaA12 MET 42 HB2 0.01 0.24 -0.11 -0.04 2.15 2.26 1ivaA12 MET 42 HB3 0.01 -0.05 -0.10 -0.04 2.03 1.85 1ivaA12 MET 42 HG2 0.03 0.03 -0.04 -0.04 2.63 2.62 1ivaA12 MET 42 HG3 0.02 -0.03 -0.18 -0.04 2.56 2.33 1ivaA12 MET 42 HE3 0.02 -0.00 -0.00 -0.04 2.10 2.07 1ivaA12 GLU 43 H -0.00 0.17 0.09 -0.55 8.60 8.31 1ivaA12 GLU 43 HA 0.01 0.14 0.25 -0.75 4.29 3.93 1ivaA12 GLU 43 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1ivaA12 GLU 43 HB3 -0.00 0.09 0.08 -0.04 1.99 2.12 1ivaA12 GLU 43 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1ivaA12 GLU 43 HG3 0.00 -0.06 -0.00 -0.04 2.34 2.24 1ivaA12 GLY 44 H 0.00 0.10 -0.63 -0.55 8.43 7.36 1ivaA12 GLY 44 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 1ivaA12 GLY 44 HA3 -0.00 0.14 0.53 -0.51 4.01 4.17 1ivaA12 LEU 45 H 0.00 0.21 -0.10 -0.55 8.37 7.93 1ivaA12 LEU 45 HA 0.00 0.13 0.42 -0.75 4.35 4.14 1ivaA12 LEU 45 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 1ivaA12 LEU 45 HB3 -0.00 0.13 0.05 -0.04 1.64 1.78 1ivaA12 LEU 45 HG -0.00 -0.22 -0.37 -0.04 1.64 1.01 1ivaA12 LEU 45 HD13 0.00 0.04 -0.04 -0.04 0.93 0.89 1ivaA12 LEU 45 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.73 1ivaA12 GLY 46 H 0.00 0.13 -0.22 -0.55 8.43 7.79 1ivaA12 GLY 46 HA2 0.00 0.11 0.38 -0.51 4.01 3.99 1ivaA12 GLY 46 HA3 0.00 0.12 0.44 -0.51 4.01 4.06 1ivaA12 LEU 47 H 0.00 0.06 -0.01 -0.55 8.37 7.87 1ivaA12 LEU 47 HA 0.00 0.20 0.66 -0.75 4.35 4.45 1ivaA12 LEU 47 HB2 0.00 -0.06 0.10 -0.04 1.64 1.64 1ivaA12 LEU 47 HB3 0.00 0.07 0.00 -0.04 1.64 1.67 1ivaA12 LEU 47 HG 0.00 -0.04 -0.01 -0.04 1.64 1.55 1ivaA12 LEU 47 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1ivaA12 LEU 47 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1ivaA12 ALA 48 H 0.00 -0.03 -0.07 -0.55 8.40 7.75 1ivaA12 ALA 48 HA 0.00 0.21 0.42 -0.75 4.34 4.22 1ivaA12 ALA 48 HB3 0.00 0.02 0.07 -0.04 1.41 1.46