============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 11 1.040 36.101 26.302 42.433 -99.200 -91.000 TRP6 11 1.020 38.025 27.630 42.042 -99.200 -91.000 HIS 13 0.900 30.954 32.755 39.102 -99.200 -91.000 TYR 26 0.840 6.727 34.343 20.430 -99.200 -91.000 PHE 32 1.000 11.580 41.343 29.166 -99.200 -91.000 HIS 33 0.900 11.919 30.712 31.660 -99.200 -91.000 PHE 38 1.000 15.571 40.862 26.200 -99.200 -91.000 TYR 47 0.840 20.148 28.107 17.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3miaC1 MET 1 HA -0.07 -0.04 0.13 -0.75 4.52 3.79 3miaC1 MET 1 HB2 -0.08 -0.10 -0.03 -0.04 2.15 1.90 3miaC1 MET 1 HB3 -0.06 0.00 -0.08 -0.04 2.03 1.85 3miaC1 MET 1 HG2 -0.06 0.02 -0.04 -0.04 2.63 2.51 3miaC1 MET 1 HG3 -0.13 -0.02 -0.01 -0.04 2.56 2.36 3miaC1 MET 1 HE3 -0.18 -0.03 -0.26 -0.04 2.10 1.58 3miaC1 GLU 2 H -0.05 0.23 0.06 -0.55 8.60 8.29 3miaC1 GLU 2 HA -0.04 0.16 0.83 -0.75 4.29 4.48 3miaC1 GLU 2 HB2 -0.05 0.00 0.10 -0.04 2.09 2.10 3miaC1 GLU 2 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 3miaC1 GLU 2 HG2 -0.04 0.03 -0.06 -0.04 2.34 2.23 3miaC1 GLU 2 HG3 -0.05 -0.07 -0.06 -0.04 2.34 2.12 3miaC1 PRO 3 HA -0.05 0.00 0.40 -0.51 4.44 4.28 3miaC1 PRO 3 HB2 -0.04 -0.02 0.08 -0.04 2.28 2.26 3miaC1 PRO 3 HB3 -0.04 0.01 0.01 -0.04 2.02 1.96 3miaC1 PRO 3 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.02 3miaC1 PRO 3 HG3 -0.04 0.05 0.03 -0.04 2.03 2.03 3miaC1 PRO 3 HD2 -0.04 0.05 0.20 -0.04 3.68 3.86 3miaC1 PRO 3 HD3 -0.04 0.33 0.23 -0.04 3.65 4.13 3miaC1 VAL 4 H -0.08 0.17 0.18 -0.55 8.24 7.96 3miaC1 VAL 4 HA -0.12 0.14 0.92 -0.75 4.13 4.31 3miaC1 VAL 4 HB -0.23 -0.03 0.05 -0.04 2.12 1.87 3miaC1 VAL 4 HG13 -0.44 0.03 -0.07 -0.04 0.97 0.45 3miaC1 VAL 4 HG23 -0.13 0.07 -0.08 -0.04 0.95 0.78 3miaC1 ASP 5 H -0.11 0.14 0.11 -0.55 8.40 7.99 3miaC1 ASP 5 HA -0.05 0.08 0.40 -0.75 4.63 4.30 3miaC1 ASP 5 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 3miaC1 ASP 5 HB3 -0.06 0.00 0.14 -0.04 2.70 2.75 3miaC1 PRO 6 HA 0.07 0.15 0.46 -0.51 4.44 4.61 3miaC1 PRO 6 HB2 -0.00 -0.02 -0.00 -0.04 2.28 2.21 3miaC1 PRO 6 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 3miaC1 PRO 6 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 3miaC1 PRO 6 HG3 -0.02 0.14 0.13 -0.04 2.03 2.24 3miaC1 PRO 6 HD2 -0.02 0.00 0.22 -0.04 3.68 3.84 3miaC1 PRO 6 HD3 -0.04 0.16 0.27 -0.04 3.65 4.00 3miaC1 ARG 7 H -0.01 0.02 -0.24 -0.55 8.46 7.68 3miaC1 ARG 7 HA -0.02 0.07 0.34 -0.75 4.34 3.97 3miaC1 ARG 7 HB2 -0.02 -0.02 -0.02 -0.04 1.90 1.80 3miaC1 ARG 7 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.77 3miaC1 ARG 7 HG2 -0.01 0.02 -0.01 -0.04 1.67 1.63 3miaC1 ARG 7 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.63 3miaC1 ARG 7 HD2 -0.01 0.00 0.00 -0.04 3.22 3.18 3miaC1 ARG 7 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 3miaC1 LEU 8 H 0.03 0.24 -0.53 -0.55 8.37 7.56 3miaC1 LEU 8 HA -0.09 -0.04 0.43 -0.75 4.35 3.89 3miaC1 LEU 8 HB2 0.23 0.10 -0.11 -0.04 1.64 1.82 3miaC1 LEU 8 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 3miaC1 LEU 8 HG -0.03 -0.06 0.02 -0.04 1.64 1.53 3miaC1 LEU 8 HD13 -0.08 0.03 0.04 -0.04 0.93 0.88 3miaC1 LEU 8 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 3miaC1 GLU 9 H -0.40 0.03 0.15 -0.55 8.60 7.83 3miaC1 GLU 9 HA -0.48 0.20 0.48 -0.75 4.29 3.73 3miaC1 GLU 9 HB2 -1.78 -0.09 0.09 -0.04 2.09 0.27 3miaC1 GLU 9 HB3 -1.73 -0.01 0.11 -0.04 1.99 0.33 3miaC1 GLU 9 HG2 -0.29 0.04 0.11 -0.04 2.34 2.16 3miaC1 GLU 9 HG3 -0.23 -0.03 0.06 -0.04 2.34 2.11 3miaC1 PRO 10 HA -0.57 0.14 0.37 -0.51 4.44 3.87 3miaC1 PRO 10 HB2 0.09 -0.06 0.09 -0.04 2.28 2.37 3miaC1 PRO 10 HB3 -0.07 0.05 0.06 -0.04 2.02 2.03 3miaC1 PRO 10 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 3miaC1 PRO 10 HG3 -0.20 0.10 0.12 -0.04 2.03 2.00 3miaC1 PRO 10 HD2 -0.42 0.04 0.19 -0.04 3.68 3.45 3miaC1 PRO 10 HD3 -0.34 0.21 0.24 -0.04 3.65 3.73 3miaC1 TRP 11 H -0.26 0.07 -0.17 -0.55 7.97 7.06 3miaC1 TRP 11 HA -0.02 0.13 0.50 -0.75 4.62 4.47 3miaC1 TRP 11 HB2 -0.01 0.03 0.08 -0.04 3.23 3.28 3miaC1 TRP 11 HB3 -0.02 -0.02 0.07 -0.04 3.23 3.22 3miaC1 TRP 11 HD1 -0.00 0.03 -0.20 -0.04 7.22 7.00 3miaC1 TRP 11 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.12 3miaC1 TRP 11 HE3 -0.04 -0.00 0.02 -0.04 7.59 7.53 3miaC1 TRP 11 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 3miaC1 TRP 11 HZ3 -0.03 0.02 0.03 -0.04 7.13 7.11 3miaC1 TRP 11 HH2 -0.02 0.02 0.02 -0.04 7.19 7.17 3miaC1 LYS 12 H -0.76 0.37 -0.36 -0.55 8.42 7.11 3miaC1 LYS 12 HA -0.03 0.10 0.55 -0.75 4.32 4.18 3miaC1 LYS 12 HB2 -0.40 0.11 0.06 -0.04 1.87 1.59 3miaC1 LYS 12 HB3 -0.11 -0.03 0.14 -0.04 1.79 1.75 3miaC1 LYS 12 HG2 -0.45 -0.07 -0.09 -0.04 1.46 0.80 3miaC1 LYS 12 HG3 -0.25 -0.07 0.03 -0.04 1.46 1.13 3miaC1 LYS 12 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 3miaC1 LYS 12 HD3 0.09 0.06 -0.02 -0.04 1.68 1.76 3miaC1 LYS 12 HE2 0.31 -0.01 -0.03 -0.04 2.99 3.21 3miaC1 LYS 12 HE3 0.12 -0.02 0.00 -0.04 2.99 3.05 3miaC1 HIS 13 H -0.01 0.28 -0.54 -0.55 8.41 7.61 3miaC1 HIS 13 HA -0.08 0.12 0.71 -0.75 4.63 4.63 3miaC1 HIS 13 HB2 -0.06 0.14 0.09 -0.04 3.26 3.39 3miaC1 HIS 13 HB3 -0.05 0.04 -0.09 -0.04 3.20 3.06 3miaC1 HIS 13 HD2 -0.05 -0.06 -0.05 -0.04 6.97 6.77 3miaC1 HIS 13 HE1 -0.11 0.14 -0.06 -0.04 7.75 7.68 3miaC1 PRO 14 HA 0.01 -0.01 0.39 -0.51 4.44 4.32 3miaC1 PRO 14 HB2 -0.03 0.13 -0.02 -0.04 2.28 2.32 3miaC1 PRO 14 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 3miaC1 PRO 14 HG2 -0.09 0.04 0.03 -0.04 2.03 1.97 3miaC1 PRO 14 HG3 -0.08 0.01 0.07 -0.04 2.03 1.99 3miaC1 PRO 14 HD2 -0.18 0.06 0.23 -0.04 3.68 3.76 3miaC1 PRO 14 HD3 -0.05 0.18 0.21 -0.04 3.65 3.95 3miaC1 GLY 15 H 0.01 0.05 0.14 -0.55 8.43 8.09 3miaC1 GLY 15 HA2 0.02 0.06 0.49 -0.51 4.01 4.06 3miaC1 GLY 15 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 3miaC1 SER 16 H 0.01 0.07 0.17 -0.55 8.46 8.16 3miaC1 SER 16 HA -0.02 0.16 0.39 -0.75 4.49 4.27 3miaC1 SER 16 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 3miaC1 SER 16 HB3 -0.00 0.06 0.11 -0.04 3.93 4.06 3miaC1 GLN 17 H 0.00 -0.05 -0.14 -0.55 8.47 7.74 3miaC1 GLN 17 HA 0.00 -0.01 0.32 -0.75 4.36 3.92 3miaC1 GLN 17 HB2 0.01 -0.08 0.06 -0.04 2.15 2.10 3miaC1 GLN 17 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 3miaC1 GLN 17 HG2 0.02 0.20 -0.24 -0.04 2.40 2.34 3miaC1 GLN 17 HG3 0.02 -0.04 -0.00 -0.04 2.39 2.32 3miaC1 GLN 17 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 3miaC1 GLN 17 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 3miaC1 PRO 18 HA -0.06 0.08 0.58 -0.51 4.44 4.53 3miaC1 PRO 18 HB2 -0.16 0.08 0.02 -0.04 2.28 2.18 3miaC1 PRO 18 HB3 -0.22 -0.03 0.13 -0.04 2.02 1.86 3miaC1 PRO 18 HG2 0.07 0.10 0.07 -0.04 2.03 2.22 3miaC1 PRO 18 HG3 0.02 -0.10 0.07 -0.04 2.03 1.97 3miaC1 PRO 18 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 3miaC1 PRO 18 HD3 -0.02 0.09 0.13 -0.04 3.65 3.81 3miaC1 LYS 19 H -0.02 0.13 0.18 -0.55 8.42 8.16 3miaC1 LYS 19 HA 0.02 0.06 0.34 -0.75 4.32 3.99 3miaC1 LYS 19 HB2 0.04 -0.05 0.11 -0.04 1.87 1.93 3miaC1 LYS 19 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 3miaC1 LYS 19 HG2 -0.01 0.03 0.15 -0.04 1.46 1.60 3miaC1 LYS 19 HG3 0.00 -0.01 0.07 -0.04 1.46 1.49 3miaC1 LYS 19 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 3miaC1 LYS 19 HD3 0.00 0.04 0.04 -0.04 1.68 1.73 3miaC1 LYS 19 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 3miaC1 LYS 19 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 3miaC1 THR 20 H 0.17 0.06 -0.18 -0.55 8.28 7.77 3miaC1 THR 20 HA 0.06 0.16 0.90 -0.75 4.39 4.76 3miaC1 THR 20 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 3miaC1 THR 20 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.17 3miaC1 ALA 21 H 0.03 0.06 0.11 -0.55 8.40 8.04 3miaC1 ALA 21 HA 0.06 0.09 0.37 -0.75 4.34 4.10 3miaC1 ALA 21 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 3miaC1 CYS 22 H 0.04 0.11 0.16 -0.55 8.50 8.27 3miaC1 CYS 22 HA -0.09 0.08 0.71 -0.75 4.58 4.53 3miaC1 CYS 22 HB2 0.05 -0.03 0.18 -0.04 2.97 3.12 3miaC1 CYS 22 HB3 0.03 0.11 0.02 -0.04 2.97 3.09 3miaC1 THR 23 H -0.15 0.13 0.19 -0.55 8.28 7.91 3miaC1 THR 23 HA -0.03 0.14 0.62 -0.75 4.39 4.36 3miaC1 THR 23 HB -0.03 -0.09 0.16 -0.04 4.32 4.32 3miaC1 THR 23 HG23 -0.12 0.04 0.00 -0.04 1.22 1.10 3miaC1 ASN 24 H 0.01 0.11 0.15 -0.55 8.53 8.26 3miaC1 ASN 24 HA 0.04 0.23 0.71 -0.75 4.76 4.98 3miaC1 ASN 24 HB2 0.03 0.01 0.04 -0.04 2.88 2.92 3miaC1 ASN 24 HB3 0.05 -0.02 0.03 -0.04 2.79 2.80 3miaC1 ASN 24 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 3miaC1 ASN 24 HD22 0.03 -0.02 0.00 -0.04 7.74 7.72 3miaC1 CYS 25 H 0.02 -0.06 -0.12 -0.55 8.50 7.79 3miaC1 CYS 25 HA 0.12 0.07 0.43 -0.75 4.58 4.45 3miaC1 CYS 25 HB2 0.03 0.02 0.06 -0.04 2.97 3.04 3miaC1 CYS 25 HB3 0.01 -0.04 0.07 -0.04 2.97 2.97 3miaC1 TYR 26 H 0.27 0.18 0.17 -0.55 8.29 8.36 3miaC1 TYR 26 HA 0.01 0.15 0.73 -0.75 4.56 4.70 3miaC1 TYR 26 HB2 0.00 -0.03 0.18 -0.04 3.06 3.17 3miaC1 TYR 26 HB3 0.01 0.01 -0.04 -0.04 2.98 2.91 3miaC1 TYR 26 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.09 3miaC1 TYR 26 HE2 -0.03 0.08 0.01 -0.04 6.85 6.87 3miaC1 CYS 27 H 0.06 0.27 0.04 -0.55 8.50 8.32 3miaC1 CYS 27 HA 0.09 0.13 0.38 -0.75 4.58 4.43 3miaC1 CYS 27 HB2 0.06 -0.02 0.07 -0.04 2.97 3.04 3miaC1 CYS 27 HB3 0.07 0.33 0.17 -0.04 2.97 3.49 3miaC1 LYS 28 H 0.09 0.23 0.11 -0.55 8.42 8.30 3miaC1 LYS 28 HA 0.24 0.10 0.30 -0.75 4.32 4.21 3miaC1 LYS 28 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 3miaC1 LYS 28 HB3 0.03 -0.02 0.06 -0.04 1.79 1.82 3miaC1 LYS 28 HG2 -0.11 0.03 -0.15 -0.04 1.46 1.19 3miaC1 LYS 28 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 3miaC1 LYS 28 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 3miaC1 LYS 28 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 3miaC1 LYS 28 HE2 -0.18 0.02 -0.01 -0.04 2.99 2.79 3miaC1 LYS 28 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 3miaC1 LYS 29 H 0.08 -0.02 -0.47 -0.55 8.42 7.46 3miaC1 LYS 29 HA 0.12 0.26 0.79 -0.75 4.32 4.73 3miaC1 LYS 29 HB2 0.05 -0.05 0.01 -0.04 1.87 1.84 3miaC1 LYS 29 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 3miaC1 LYS 29 HG2 0.00 0.09 -0.06 -0.04 1.46 1.45 3miaC1 LYS 29 HG3 0.01 -0.09 -0.11 -0.04 1.46 1.23 3miaC1 LYS 29 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3miaC1 LYS 29 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 3miaC1 LYS 29 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 3miaC1 LYS 29 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3miaC1 CYS 30 H 0.08 0.11 0.00 -0.55 8.50 8.14 3miaC1 CYS 30 HA 0.04 0.10 0.54 -0.75 4.58 4.51 3miaC1 CYS 30 HB2 0.03 -0.08 -0.12 -0.04 2.97 2.76 3miaC1 CYS 30 HB3 -0.02 0.22 0.06 -0.04 2.97 3.19 3miaC1 CYS 31 H 0.14 0.55 -0.30 -0.55 8.50 8.35 3miaC1 CYS 31 HA -0.09 0.14 0.52 -0.75 4.58 4.40 3miaC1 CYS 31 HB2 0.12 0.01 -0.22 -0.04 2.97 2.83 3miaC1 CYS 31 HB3 0.03 0.07 -0.13 -0.04 2.97 2.90 3miaC1 PHE 32 H 0.31 0.20 -0.65 -0.55 8.34 7.65 3miaC1 PHE 32 HA 0.15 0.17 0.76 -0.75 4.62 4.94 3miaC1 PHE 32 HB2 0.05 0.09 0.16 -0.04 3.15 3.41 3miaC1 PHE 32 HB3 0.02 -0.01 0.19 -0.04 3.06 3.22 3miaC1 PHE 32 HD2 -0.00 0.10 -0.01 -0.04 7.28 7.33 3miaC1 PHE 32 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.28 3miaC1 PHE 32 HZ 0.25 -0.02 -0.02 -0.04 7.32 7.49 3miaC1 HIS 33 H 0.19 0.14 -0.45 -0.55 8.41 7.74 3miaC1 HIS 33 HA 0.06 0.10 0.46 -0.75 4.63 4.49 3miaC1 HIS 33 HB2 0.02 0.06 0.17 -0.04 3.26 3.48 3miaC1 HIS 33 HB3 0.01 -0.20 0.17 -0.04 3.20 3.14 3miaC1 HIS 33 HD2 0.02 0.01 0.05 -0.04 6.97 7.01 3miaC1 HIS 33 HE1 0.01 0.38 -0.20 -0.04 7.75 7.89 3miaC1 CYS 34 H 0.05 -0.04 0.00 -0.55 8.50 7.96 3miaC1 CYS 34 HA -0.13 0.35 0.75 -0.75 4.58 4.80 3miaC1 CYS 34 HB2 -0.09 -0.05 0.24 -0.04 2.97 3.03 3miaC1 CYS 34 HB3 -0.33 0.16 -0.02 -0.04 2.97 2.74 3miaC1 GLN 35 H -0.03 0.25 0.17 -0.55 8.47 8.31 3miaC1 GLN 35 HA 0.02 0.20 0.60 -0.75 4.36 4.43 3miaC1 GLN 35 HB2 -0.02 0.15 0.10 -0.04 2.15 2.34 3miaC1 GLN 35 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 3miaC1 GLN 35 HG2 0.01 0.06 0.03 -0.04 2.40 2.45 3miaC1 GLN 35 HG3 0.04 -0.06 0.03 -0.04 2.39 2.36 3miaC1 GLN 35 HE21 -0.08 0.01 0.01 -0.04 6.97 6.87 3miaC1 GLN 35 HE22 -0.05 0.12 0.02 -0.04 7.69 7.74 3miaC1 VAL 36 H 0.02 0.03 -0.11 -0.55 8.24 7.63 3miaC1 VAL 36 HA 0.04 0.23 0.73 -0.75 4.13 4.37 3miaC1 VAL 36 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 3miaC1 VAL 36 HG13 0.06 0.02 0.00 -0.04 0.97 1.01 3miaC1 VAL 36 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 3miaC1 CYS 37 H 0.04 -0.00 -0.08 -0.55 8.50 7.90 3miaC1 CYS 37 HA -0.05 0.09 0.50 -0.75 4.58 4.37 3miaC1 CYS 37 HB2 0.08 -0.22 0.07 -0.04 2.97 2.86 3miaC1 CYS 37 HB3 -0.01 0.24 0.13 -0.04 2.97 3.29 3miaC1 PHE 38 H 0.08 0.10 -0.42 -0.55 8.34 7.55 3miaC1 PHE 38 HA -0.31 0.26 0.68 -0.75 4.62 4.50 3miaC1 PHE 38 HB2 -0.33 0.11 0.15 -0.04 3.15 3.04 3miaC1 PHE 38 HB3 -0.16 -0.03 0.10 -0.04 3.06 2.92 3miaC1 PHE 38 HD2 -0.76 0.04 -0.08 -0.04 7.28 6.44 3miaC1 PHE 38 HE2 -0.20 -0.01 -0.05 -0.04 7.38 7.07 3miaC1 PHE 38 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.19 3miaC1 ILE 39 H 0.02 0.18 -0.30 -0.55 8.25 7.60 3miaC1 ILE 39 HA -0.20 0.08 0.44 -0.75 4.18 3.75 3miaC1 ILE 39 HB 0.01 0.02 0.20 -0.04 1.89 2.08 3miaC1 ILE 39 HG12 0.14 0.10 0.14 -0.04 1.49 1.83 3miaC1 ILE 39 HG13 0.06 -0.03 0.08 -0.04 1.21 1.28 3miaC1 ILE 39 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 3miaC1 ILE 39 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.90 3miaC1 THR 40 H -0.08 0.51 -0.08 -0.55 8.28 8.09 3miaC1 THR 40 HA -0.08 0.24 0.66 -0.75 4.39 4.46 3miaC1 THR 40 HB -0.07 -0.04 0.01 -0.04 4.32 4.18 3miaC1 THR 40 HG23 -0.03 0.07 0.13 -0.04 1.22 1.34 3miaC1 LYS 41 H -0.18 0.28 0.00 -0.55 8.42 7.96 3miaC1 LYS 41 HA -0.30 0.05 0.41 -0.75 4.32 3.74 3miaC1 LYS 41 HB2 -0.27 0.48 0.39 -0.04 1.87 2.43 3miaC1 LYS 41 HB3 -0.49 -0.13 0.02 -0.04 1.79 1.16 3miaC1 LYS 41 HG2 -0.91 -0.02 -0.02 -0.04 1.46 0.47 3miaC1 LYS 41 HG3 -0.29 -0.10 0.12 -0.04 1.46 1.15 3miaC1 LYS 41 HD2 -0.17 0.03 0.13 -0.04 1.69 1.64 3miaC1 LYS 41 HD3 -0.35 -0.07 -0.14 -0.04 1.68 1.07 3miaC1 LYS 41 HE2 -0.22 -0.04 -0.18 -0.04 2.99 2.51 3miaC1 LYS 41 HE3 -0.13 -0.12 0.04 -0.04 2.99 2.74 3miaC1 ALA 42 H -0.31 0.30 0.12 -0.55 8.40 7.96 3miaC1 ALA 42 HA -0.13 -0.00 0.43 -0.75 4.34 3.89 3miaC1 ALA 42 HB3 -0.50 0.04 0.11 -0.04 1.41 1.01 3miaC1 LEU 43 H -0.36 0.30 -0.26 -0.55 8.37 7.50 3miaC1 LEU 43 HA -0.16 0.12 0.76 -0.75 4.35 4.32 3miaC1 LEU 43 HB2 -0.24 0.20 0.11 -0.04 1.64 1.67 3miaC1 LEU 43 HB3 -0.14 -0.06 0.11 -0.04 1.64 1.50 3miaC1 LEU 43 HG -0.81 0.05 -0.06 -0.04 1.64 0.78 3miaC1 LEU 43 HD13 -0.15 -0.03 -0.02 -0.04 0.93 0.68 3miaC1 LEU 43 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.63 3miaC1 GLY 44 H -0.12 0.11 -0.57 -0.55 8.43 7.30 3miaC1 GLY 44 HA2 -0.03 0.28 0.38 -0.51 4.01 4.13 3miaC1 GLY 44 HA3 -0.03 -0.08 0.33 -0.51 4.01 3.72 3miaC1 ILE 45 H -0.08 0.42 0.16 -0.55 8.25 8.20 3miaC1 ILE 45 HA -0.03 0.19 0.98 -0.75 4.18 4.56 3miaC1 ILE 45 HB -0.03 -0.08 -0.09 -0.04 1.89 1.65 3miaC1 ILE 45 HG12 -0.03 0.06 -0.16 -0.04 1.49 1.32 3miaC1 ILE 45 HG13 -0.07 0.09 -0.33 -0.04 1.21 0.86 3miaC1 ILE 45 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 3miaC1 ILE 45 HD13 -0.03 -0.04 -0.03 -0.04 0.88 0.74 3miaC1 SER 46 H -0.03 0.33 0.16 -0.55 8.46 8.38 3miaC1 SER 46 HA -0.12 0.05 0.66 -0.75 4.49 4.33 3miaC1 SER 46 HB2 -0.23 -0.14 0.01 -0.04 3.95 3.55 3miaC1 SER 46 HB3 -0.11 0.09 -0.18 -0.04 3.93 3.68 3miaC1 TYR 47 H -0.49 0.07 0.12 -0.55 8.29 7.44 3miaC1 TYR 47 HA -0.00 0.20 0.69 -0.75 4.56 4.69 3miaC1 TYR 47 HB2 0.00 0.02 0.02 -0.04 3.06 3.06 3miaC1 TYR 47 HB3 -0.00 0.02 0.04 -0.04 2.98 2.99 3miaC1 TYR 47 HD2 0.00 0.03 -0.10 -0.04 7.15 7.04 3miaC1 TYR 47 HE2 0.00 0.01 -0.00 -0.04 6.85 6.81 3miaC1 GLY 48 H -0.37 -0.04 -0.08 -0.55 8.43 7.39 3miaC1 GLY 48 HA2 0.08 0.16 0.33 -0.51 4.01 4.07 3miaC1 GLY 48 HA3 -0.05 0.03 0.15 -0.51 4.01 3.63