============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 -0.937 -7.942 -2.774 -99.200 -91.000 PHE 10 1.000 0.974 5.567 0.049 -99.200 -91.000 TYR 37 0.840 9.480 0.693 -4.111 -99.200 -91.000 PHE 45 1.000 2.950 0.298 1.018 -99.200 -91.000 PHE 57 1.000 -4.189 -0.979 -0.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1itpA12 GLY 1 H 0.02 0.00 0.02 -0.55 8.43 7.92 1itpA12 GLY 1 HA2 0.03 -0.12 0.24 -0.51 4.01 3.64 1itpA12 GLY 1 HA3 0.03 -0.03 0.18 -0.51 4.01 3.68 1itpA12 SER 2 H 0.04 0.05 0.07 -0.55 8.46 8.08 1itpA12 SER 2 HA 0.05 0.05 0.29 -0.75 4.49 4.13 1itpA12 SER 2 HB2 0.09 -0.04 0.06 -0.04 3.95 4.02 1itpA12 SER 2 HB3 0.10 0.09 0.17 -0.04 3.93 4.25 1itpA12 ALA 3 H 0.15 0.42 0.22 -0.55 8.40 8.64 1itpA12 ALA 3 HA 0.10 0.28 0.88 -0.75 4.34 4.84 1itpA12 ALA 3 HB3 0.16 -0.02 0.17 -0.04 1.41 1.68 1itpA12 GLY 4 H 0.11 0.15 -0.27 -0.55 8.43 7.87 1itpA12 GLY 4 HA2 0.05 0.09 0.35 -0.51 4.01 3.99 1itpA12 GLY 4 HA3 -0.01 0.03 0.65 -0.51 4.01 4.18 1itpA12 LYS 5 H -0.04 0.22 0.14 -0.55 8.42 8.19 1itpA12 LYS 5 HA 0.28 0.09 1.10 -0.75 4.32 5.05 1itpA12 LYS 5 HB2 0.09 0.14 0.18 -0.04 1.87 2.23 1itpA12 LYS 5 HB3 0.07 -0.08 -0.02 -0.04 1.79 1.72 1itpA12 LYS 5 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1itpA12 LYS 5 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.37 1itpA12 LYS 5 HD2 0.03 0.01 -0.05 -0.04 1.69 1.65 1itpA12 LYS 5 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1itpA12 LYS 5 HE2 -0.05 -0.01 -0.11 -0.04 2.99 2.78 1itpA12 LYS 5 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 1itpA12 PHE 6 H 0.33 0.56 0.33 -0.55 8.34 9.01 1itpA12 PHE 6 HA -0.00 0.13 0.95 -0.75 4.62 4.94 1itpA12 PHE 6 HB2 0.04 0.02 -0.11 -0.04 3.15 3.06 1itpA12 PHE 6 HB3 0.02 -0.01 -0.04 -0.04 3.06 2.99 1itpA12 PHE 6 HD2 0.07 -0.05 -0.22 -0.04 7.28 7.04 1itpA12 PHE 6 HE2 0.05 0.20 -0.35 -0.04 7.38 7.24 1itpA12 PHE 6 HZ 0.04 0.06 -0.15 -0.04 7.32 7.23 1itpA12 ILE 7 H 0.05 0.33 0.04 -0.55 8.25 8.12 1itpA12 ILE 7 HA -0.18 0.28 1.01 -0.75 4.18 4.54 1itpA12 ILE 7 HB -0.08 -0.02 0.12 -0.04 1.89 1.87 1itpA12 ILE 7 HG12 0.03 0.10 -0.48 -0.04 1.49 1.10 1itpA12 ILE 7 HG13 -0.03 0.04 -0.24 -0.04 1.21 0.93 1itpA12 ILE 7 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.81 1itpA12 ILE 7 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.75 1itpA12 VAL 8 H -0.71 0.45 0.28 -0.55 8.24 7.71 1itpA12 VAL 8 HA -0.23 0.21 1.15 -0.75 4.13 4.51 1itpA12 VAL 8 HB -0.28 0.05 0.15 -0.04 2.12 1.99 1itpA12 VAL 8 HG13 -0.40 -0.01 -0.22 -0.04 0.97 0.30 1itpA12 VAL 8 HG23 -0.64 0.01 -0.12 -0.04 0.95 0.16 1itpA12 ILE 9 H -0.22 0.54 0.43 -0.55 8.25 8.44 1itpA12 ILE 9 HA -0.58 0.16 1.01 -0.75 4.18 4.01 1itpA12 ILE 9 HB -0.12 -0.07 -0.07 -0.04 1.89 1.59 1itpA12 ILE 9 HG12 -0.16 0.24 -0.03 -0.04 1.49 1.50 1itpA12 ILE 9 HG13 -0.14 0.03 -0.16 -0.04 1.21 0.89 1itpA12 ILE 9 HG23 -0.16 0.04 -0.33 -0.04 0.93 0.44 1itpA12 ILE 9 HD13 -0.25 0.05 -0.52 -0.04 0.88 0.12 1itpA12 PHE 10 H -0.21 0.64 0.30 -0.55 8.34 8.51 1itpA12 PHE 10 HA 0.02 0.05 1.02 -0.75 4.62 4.95 1itpA12 PHE 10 HB2 0.04 0.14 0.18 -0.04 3.15 3.47 1itpA12 PHE 10 HB3 0.03 -0.06 0.12 -0.04 3.06 3.10 1itpA12 PHE 10 HD2 0.04 0.16 0.04 -0.04 7.28 7.48 1itpA12 PHE 10 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.31 1itpA12 PHE 10 HZ 0.24 -0.02 -0.11 -0.04 7.32 7.39 1itpA12 LYS 11 H 0.15 0.05 -0.15 -0.55 8.42 7.91 1itpA12 LYS 11 HA 0.06 0.10 0.26 -0.75 4.32 3.98 1itpA12 LYS 11 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 1itpA12 LYS 11 HB3 0.06 0.08 -0.09 -0.04 1.79 1.79 1itpA12 LYS 11 HG2 0.08 -0.06 -0.06 -0.04 1.46 1.38 1itpA12 LYS 11 HG3 0.05 -0.34 -0.11 -0.04 1.46 1.02 1itpA12 LYS 11 HD2 0.04 0.02 -0.31 -0.04 1.69 1.40 1itpA12 LYS 11 HD3 0.03 0.16 -0.02 -0.04 1.68 1.81 1itpA12 LYS 11 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 1itpA12 LYS 11 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1itpA12 ASN 12 H 0.04 0.16 0.07 -0.55 8.53 8.26 1itpA12 ASN 12 HA 0.05 0.24 0.64 -0.75 4.76 4.93 1itpA12 ASN 12 HB2 0.02 -0.04 0.12 -0.04 2.88 2.95 1itpA12 ASN 12 HB3 0.02 0.01 0.18 -0.04 2.79 2.97 1itpA12 ASN 12 HD21 0.02 -0.05 -0.06 -0.04 7.03 6.90 1itpA12 ASN 12 HD22 0.02 0.10 -0.04 -0.04 7.74 7.78 1itpA12 ASP 13 H 0.05 -0.05 -0.80 -0.55 8.40 7.05 1itpA12 ASP 13 HA 0.02 0.26 0.95 -0.75 4.63 5.11 1itpA12 ASP 13 HB2 0.02 -0.02 -0.11 -0.04 2.71 2.56 1itpA12 ASP 13 HB3 0.02 -0.06 -0.00 -0.04 2.70 2.62 1itpA12 VAL 14 H 0.04 -0.07 -0.04 -0.55 8.24 7.62 1itpA12 VAL 14 HA -0.01 -0.03 0.34 -0.75 4.13 3.67 1itpA12 VAL 14 HB -0.05 -0.01 0.13 -0.04 2.12 2.15 1itpA12 VAL 14 HG13 0.14 -0.04 -0.04 -0.04 0.97 1.00 1itpA12 VAL 14 HG23 -0.14 0.01 -0.07 -0.04 0.95 0.71 1itpA12 SER 15 H -0.03 -0.02 0.15 -0.55 8.46 8.02 1itpA12 SER 15 HA 0.01 0.33 0.71 -0.75 4.49 4.79 1itpA12 SER 15 HB2 -0.00 0.06 0.16 -0.04 3.95 4.13 1itpA12 SER 15 HB3 -0.01 0.08 0.13 -0.04 3.93 4.08 1itpA12 GLU 16 H 0.00 0.16 0.14 -0.55 8.60 8.37 1itpA12 GLU 16 HA 0.03 0.21 0.48 -0.75 4.29 4.25 1itpA12 GLU 16 HB2 0.01 0.03 0.18 -0.04 2.09 2.27 1itpA12 GLU 16 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1itpA12 GLU 16 HG2 0.02 0.00 -0.01 -0.04 2.34 2.32 1itpA12 GLU 16 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 1itpA12 ASP 17 H -0.01 0.14 0.07 -0.55 8.40 8.06 1itpA12 ASP 17 HA -0.02 0.10 0.31 -0.75 4.63 4.27 1itpA12 ASP 17 HB2 -0.01 0.03 0.15 -0.04 2.71 2.83 1itpA12 ASP 17 HB3 -0.02 -0.06 0.07 -0.04 2.70 2.64 1itpA12 LYS 18 H -0.04 0.07 -0.25 -0.55 8.42 7.64 1itpA12 LYS 18 HA -0.07 0.04 0.32 -0.75 4.32 3.85 1itpA12 LYS 18 HB2 -0.06 -0.11 0.03 -0.04 1.87 1.70 1itpA12 LYS 18 HB3 -0.13 0.09 -0.05 -0.04 1.79 1.67 1itpA12 LYS 18 HG2 -0.07 0.02 0.05 -0.04 1.46 1.41 1itpA12 LYS 18 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 1itpA12 LYS 18 HD2 -0.04 0.00 0.02 -0.04 1.69 1.64 1itpA12 LYS 18 HD3 -0.07 -0.02 0.03 -0.04 1.68 1.59 1itpA12 LYS 18 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1itpA12 LYS 18 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.95 1itpA12 ILE 19 H -0.06 0.28 -0.52 -0.55 8.25 7.41 1itpA12 ILE 19 HA -0.22 -0.03 0.37 -0.75 4.18 3.55 1itpA12 ILE 19 HB 0.03 0.19 0.33 -0.04 1.89 2.40 1itpA12 ILE 19 HG12 0.55 -0.06 -0.02 -0.04 1.49 1.92 1itpA12 ILE 19 HG13 0.09 -0.04 0.01 -0.04 1.21 1.23 1itpA12 ILE 19 HG23 0.08 -0.05 -0.12 -0.04 0.93 0.79 1itpA12 ILE 19 HD13 0.21 -0.00 -0.05 -0.04 0.88 0.99 1itpA12 ARG 20 H -0.02 0.52 0.02 -0.55 8.46 8.43 1itpA12 ARG 20 HA -0.04 -0.00 0.34 -0.75 4.34 3.89 1itpA12 ARG 20 HB2 -0.03 0.08 0.12 -0.04 1.90 2.03 1itpA12 ARG 20 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 1itpA12 ARG 20 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1itpA12 ARG 20 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 1itpA12 ARG 20 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.15 1itpA12 ARG 20 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1itpA12 GLU 21 H -0.06 0.56 -0.40 -0.55 8.60 8.15 1itpA12 GLU 21 HA -0.05 0.01 0.43 -0.75 4.29 3.93 1itpA12 GLU 21 HB2 -0.07 0.13 0.23 -0.04 2.09 2.33 1itpA12 GLU 21 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.85 1itpA12 GLU 21 HG2 -0.04 -0.02 -0.08 -0.04 2.34 2.17 1itpA12 GLU 21 HG3 -0.04 -0.08 -0.24 -0.04 2.34 1.93 1itpA12 THR 22 H -0.13 0.79 0.17 -0.55 8.28 8.56 1itpA12 THR 22 HA -0.07 -0.04 0.33 -0.75 4.39 3.86 1itpA12 THR 22 HB -0.29 0.17 0.15 -0.04 4.32 4.32 1itpA12 THR 22 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1itpA12 LYS 23 H -0.13 0.40 -0.68 -0.55 8.42 7.45 1itpA12 LYS 23 HA -0.38 -0.00 0.40 -0.75 4.32 3.58 1itpA12 LYS 23 HB2 -0.16 0.15 0.09 -0.04 1.87 1.91 1itpA12 LYS 23 HB3 -0.20 -0.03 -0.05 -0.04 1.79 1.47 1itpA12 LYS 23 HG2 -0.83 -0.04 -0.06 -0.04 1.46 0.49 1itpA12 LYS 23 HG3 -0.69 -0.01 -0.09 -0.04 1.46 0.63 1itpA12 LYS 23 HD2 -0.14 -0.00 -0.07 -0.04 1.69 1.44 1itpA12 LYS 23 HD3 -0.20 -0.05 -0.07 -0.04 1.68 1.31 1itpA12 LYS 23 HE2 0.09 0.06 -0.15 -0.04 2.99 2.95 1itpA12 LYS 23 HE3 0.00 -0.02 -0.31 -0.04 2.99 2.61 1itpA12 ASP 24 H -0.09 0.58 0.15 -0.55 8.40 8.49 1itpA12 ASP 24 HA -0.06 -0.01 0.40 -0.75 4.63 4.21 1itpA12 ASP 24 HB2 -0.05 0.12 0.27 -0.04 2.71 3.02 1itpA12 ASP 24 HB3 -0.03 -0.04 -0.05 -0.04 2.70 2.52 1itpA12 GLU 25 H -0.05 1.04 -0.18 -0.55 8.60 8.86 1itpA12 GLU 25 HA -0.02 -0.00 0.28 -0.75 4.29 3.80 1itpA12 GLU 25 HB2 -0.03 0.04 -0.09 -0.04 2.09 1.97 1itpA12 GLU 25 HB3 0.01 -0.00 -0.09 -0.04 1.99 1.87 1itpA12 GLU 25 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1itpA12 GLU 25 HG3 -0.02 -0.03 -0.08 -0.04 2.34 2.17 1itpA12 VAL 26 H -0.03 0.49 -0.32 -0.55 8.24 7.83 1itpA12 VAL 26 HA 0.04 -0.07 0.52 -0.75 4.13 3.86 1itpA12 VAL 26 HB 0.01 0.22 0.15 -0.04 2.12 2.46 1itpA12 VAL 26 HG13 0.01 0.06 -0.35 -0.04 0.97 0.65 1itpA12 VAL 26 HG23 0.16 -0.07 0.03 -0.04 0.95 1.02 1itpA12 ILE 27 H -0.04 0.55 -0.04 -0.55 8.25 8.17 1itpA12 ILE 27 HA -0.01 0.24 0.40 -0.75 4.18 4.05 1itpA12 ILE 27 HB -0.03 0.05 0.20 -0.04 1.89 2.06 1itpA12 ILE 27 HG12 -0.07 0.15 0.00 -0.04 1.49 1.54 1itpA12 ILE 27 HG13 -0.06 -0.11 -0.18 -0.04 1.21 0.82 1itpA12 ILE 27 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.81 1itpA12 ILE 27 HD13 -0.03 -0.02 0.06 -0.04 0.88 0.85 1itpA12 ALA 28 H -0.01 0.58 -0.31 -0.55 8.40 8.12 1itpA12 ALA 28 HA -0.00 0.04 0.49 -0.75 4.34 4.11 1itpA12 ALA 28 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.37 1itpA12 GLU 29 H 0.00 0.29 -0.22 -0.55 8.60 8.13 1itpA12 GLU 29 HA 0.00 -0.03 0.44 -0.75 4.29 3.95 1itpA12 GLU 29 HB2 0.02 0.22 0.20 -0.04 2.09 2.48 1itpA12 GLU 29 HB3 0.02 -0.19 0.31 -0.04 1.99 2.09 1itpA12 GLU 29 HG2 0.01 -0.17 -0.06 -0.04 2.34 2.08 1itpA12 GLU 29 HG3 0.00 0.02 0.00 -0.04 2.34 2.33 1itpA12 GLY 30 H 0.02 0.43 0.09 -0.55 8.43 8.42 1itpA12 GLY 30 HA2 0.01 0.14 0.53 -0.51 4.01 4.18 1itpA12 GLY 30 HA3 0.01 -0.20 0.30 -0.51 4.01 3.60 1itpA12 GLY 31 H 0.02 -0.11 0.11 -0.55 8.43 7.91 1itpA12 GLY 31 HA2 0.03 -0.08 0.22 -0.51 4.01 3.66 1itpA12 GLY 31 HA3 0.05 -0.04 0.40 -0.51 4.01 3.91 1itpA12 THR 32 H 0.07 0.42 0.36 -0.55 8.28 8.58 1itpA12 THR 32 HA 0.02 0.26 0.84 -0.75 4.39 4.75 1itpA12 THR 32 HB 0.04 -0.12 0.04 -0.04 4.32 4.24 1itpA12 THR 32 HG23 0.01 0.04 0.11 -0.04 1.22 1.34 1itpA12 ILE 33 H 0.01 0.30 0.20 -0.55 8.25 8.21 1itpA12 ILE 33 HA 0.09 0.11 1.04 -0.75 4.18 4.66 1itpA12 ILE 33 HB -0.04 0.01 0.05 -0.04 1.89 1.87 1itpA12 ILE 33 HG12 -0.07 -0.11 -0.60 -0.04 1.49 0.67 1itpA12 ILE 33 HG13 -0.19 -0.00 -0.14 -0.04 1.21 0.83 1itpA12 ILE 33 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.86 1itpA12 ILE 33 HD13 -0.31 0.04 -0.12 -0.04 0.88 0.45 1itpA12 THR 34 H 0.06 0.32 0.51 -0.55 8.28 8.62 1itpA12 THR 34 HA 0.01 0.22 1.00 -0.75 4.39 4.86 1itpA12 THR 34 HB 0.01 0.03 0.07 -0.04 4.32 4.39 1itpA12 THR 34 HG23 0.04 -0.04 -0.16 -0.04 1.22 1.01 1itpA12 ASN 35 H 0.00 0.54 0.43 -0.55 8.53 8.96 1itpA12 ASN 35 HA -0.08 0.17 0.73 -0.75 4.76 4.82 1itpA12 ASN 35 HB2 -0.12 -0.07 -0.04 -0.04 2.88 2.61 1itpA12 ASN 35 HB3 -0.26 0.07 0.07 -0.04 2.79 2.62 1itpA12 ASN 35 HD21 -0.03 -0.05 -0.10 -0.04 7.03 6.81 1itpA12 ASN 35 HD22 -0.02 0.02 -0.05 -0.04 7.74 7.64 1itpA12 GLU 36 H -0.19 0.24 0.24 -0.55 8.60 8.34 1itpA12 GLU 36 HA -0.14 0.04 1.12 -0.75 4.29 4.56 1itpA12 GLU 36 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 1itpA12 GLU 36 HB3 -0.04 -0.01 -0.11 -0.04 1.99 1.80 1itpA12 GLU 36 HG2 -0.02 -0.02 -0.37 -0.04 2.34 1.88 1itpA12 GLU 36 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.25 1itpA12 TYR 37 H 0.07 0.71 0.33 -0.55 8.29 8.84 1itpA12 TYR 37 HA 0.01 0.13 0.92 -0.75 4.56 4.86 1itpA12 TYR 37 HB2 -0.04 -0.04 0.03 -0.04 3.06 2.96 1itpA12 TYR 37 HB3 -0.03 0.04 0.05 -0.04 2.98 3.01 1itpA12 TYR 37 HD2 -0.05 -0.02 -0.31 -0.04 7.15 6.73 1itpA12 TYR 37 HE2 -0.05 0.02 -0.23 -0.04 6.85 6.55 1itpA12 ASN 38 H 0.07 0.18 -0.00 -0.55 8.53 8.23 1itpA12 ASN 38 HA 0.07 0.18 0.85 -0.75 4.76 5.12 1itpA12 ASN 38 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 1itpA12 ASN 38 HB3 0.04 -0.02 0.06 -0.04 2.79 2.83 1itpA12 ASN 38 HD21 0.02 0.00 0.03 -0.04 7.03 7.03 1itpA12 ASN 38 HD22 0.01 0.01 0.03 -0.04 7.74 7.76 1itpA12 MET 39 H 0.06 0.63 0.06 -0.55 8.47 8.68 1itpA12 MET 39 HA 0.04 0.27 0.97 -0.75 4.52 5.04 1itpA12 MET 39 HB2 0.04 0.32 0.11 -0.04 2.15 2.58 1itpA12 MET 39 HB3 0.01 -0.37 0.01 -0.04 2.03 1.65 1itpA12 MET 39 HG2 0.03 0.09 0.05 -0.04 2.63 2.75 1itpA12 MET 39 HG3 0.05 0.00 -0.09 -0.04 2.56 2.48 1itpA12 MET 39 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1itpA12 PRO 40 HA 0.02 0.16 0.48 -0.51 4.44 4.59 1itpA12 PRO 40 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1itpA12 PRO 40 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1itpA12 PRO 40 HG2 0.01 0.04 0.03 -0.04 2.03 2.07 1itpA12 PRO 40 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1itpA12 PRO 40 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1itpA12 PRO 40 HD3 0.02 0.21 0.23 -0.04 3.65 4.08 1itpA12 GLY 41 H 0.01 -0.02 -0.33 -0.55 8.43 7.54 1itpA12 GLY 41 HA2 0.00 0.23 0.75 -0.51 4.01 4.49 1itpA12 GLY 41 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 1itpA12 MET 42 H 0.01 0.08 -0.41 -0.55 8.47 7.60 1itpA12 MET 42 HA -0.03 0.16 0.62 -0.75 4.52 4.51 1itpA12 MET 42 HB2 -0.05 -0.02 -0.29 -0.04 2.15 1.76 1itpA12 MET 42 HB3 -0.04 -0.04 0.12 -0.04 2.03 2.03 1itpA12 MET 42 HG2 -0.20 -0.04 -0.08 -0.04 2.63 2.27 1itpA12 MET 42 HG3 -0.11 0.03 0.00 -0.04 2.56 2.44 1itpA12 MET 42 HE3 -0.23 -0.00 -0.09 -0.04 2.10 1.74 1itpA12 LYS 43 H 0.01 0.24 -0.02 -0.55 8.42 8.09 1itpA12 LYS 43 HA 0.07 0.32 1.09 -0.75 4.32 5.05 1itpA12 LYS 43 HB2 0.08 0.05 0.14 -0.04 1.87 2.09 1itpA12 LYS 43 HB3 0.16 -0.03 0.22 -0.04 1.79 2.10 1itpA12 LYS 43 HG2 0.10 -0.05 0.01 -0.04 1.46 1.48 1itpA12 LYS 43 HG3 0.07 0.02 0.11 -0.04 1.46 1.62 1itpA12 LYS 43 HD2 0.04 0.04 -0.09 -0.04 1.69 1.65 1itpA12 LYS 43 HD3 0.06 0.01 -0.05 -0.04 1.68 1.67 1itpA12 LYS 43 HE2 0.05 -0.05 -0.06 -0.04 2.99 2.88 1itpA12 LYS 43 HE3 0.05 -0.06 -0.09 -0.04 2.99 2.84 1itpA12 GLY 44 H 0.07 0.46 0.11 -0.55 8.43 8.53 1itpA12 GLY 44 HA2 -0.43 0.11 1.01 -0.51 4.01 4.19 1itpA12 GLY 44 HA3 -0.17 0.04 0.44 -0.51 4.01 3.81 1itpA12 PHE 45 H -0.31 0.69 0.41 -0.55 8.34 8.58 1itpA12 PHE 45 HA -0.07 -0.06 0.76 -0.75 4.62 4.50 1itpA12 PHE 45 HB2 -0.05 0.10 0.22 -0.04 3.15 3.38 1itpA12 PHE 45 HB3 -0.03 0.01 -0.24 -0.04 3.06 2.76 1itpA12 PHE 45 HD2 -0.13 0.05 -0.24 -0.04 7.28 6.92 1itpA12 PHE 45 HE2 0.04 0.02 -0.17 -0.04 7.38 7.23 1itpA12 PHE 45 HZ -0.15 -0.02 -0.13 -0.04 7.32 6.97 1itpA12 ALA 46 H 0.01 0.73 0.36 -0.55 8.40 8.95 1itpA12 ALA 46 HA -0.03 0.28 1.13 -0.75 4.34 4.96 1itpA12 ALA 46 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 1itpA12 GLY 47 H 0.12 0.53 0.37 -0.55 8.43 8.90 1itpA12 GLY 47 HA2 0.09 -0.01 0.41 -0.51 4.01 3.99 1itpA12 GLY 47 HA3 0.16 0.15 0.64 -0.51 4.01 4.46 1itpA12 GLU 48 H 0.12 0.23 0.03 -0.55 8.60 8.44 1itpA12 GLU 48 HA 0.21 0.20 1.04 -0.75 4.29 4.99 1itpA12 GLU 48 HB2 0.08 -0.02 0.10 -0.04 2.09 2.21 1itpA12 GLU 48 HB3 0.09 0.00 0.03 -0.04 1.99 2.07 1itpA12 GLU 48 HG2 0.12 0.06 -0.01 -0.04 2.34 2.46 1itpA12 GLU 48 HG3 0.11 -0.01 -0.16 -0.04 2.34 2.23 1itpA12 LEU 49 H 0.32 0.54 0.28 -0.55 8.37 8.96 1itpA12 LEU 49 HA -0.07 0.11 0.79 -0.75 4.35 4.42 1itpA12 LEU 49 HB2 -0.45 -0.03 -0.13 -0.04 1.64 0.99 1itpA12 LEU 49 HB3 -0.93 -0.05 0.11 -0.04 1.64 0.73 1itpA12 LEU 49 HG 0.10 0.24 -0.02 -0.04 1.64 1.92 1itpA12 LEU 49 HD13 0.16 -0.00 -0.23 -0.04 0.93 0.81 1itpA12 LEU 49 HD23 0.26 -0.02 -0.03 -0.04 0.89 1.06 1itpA12 THR 50 H -0.46 0.17 0.20 -0.55 8.28 7.65 1itpA12 THR 50 HA -0.05 0.27 0.62 -0.75 4.39 4.48 1itpA12 THR 50 HB -0.05 -0.19 0.12 -0.04 4.32 4.15 1itpA12 THR 50 HG23 0.03 0.03 0.11 -0.04 1.22 1.36 1itpA12 PRO 51 HA -0.01 0.13 0.56 -0.51 4.44 4.61 1itpA12 PRO 51 HB2 0.00 0.08 0.02 -0.04 2.28 2.34 1itpA12 PRO 51 HB3 0.05 0.09 0.10 -0.04 2.02 2.22 1itpA12 PRO 51 HG2 0.01 0.08 0.07 -0.04 2.03 2.16 1itpA12 PRO 51 HG3 0.05 0.11 0.08 -0.04 2.03 2.23 1itpA12 PRO 51 HD2 -0.00 0.08 0.24 -0.04 3.68 3.96 1itpA12 PRO 51 HD3 0.07 0.21 0.24 -0.04 3.65 4.13 1itpA12 GLN 52 H -0.06 0.11 -0.12 -0.55 8.47 7.85 1itpA12 GLN 52 HA -0.07 0.19 0.52 -0.75 4.36 4.24 1itpA12 GLN 52 HB2 -0.04 0.08 0.05 -0.04 2.15 2.20 1itpA12 GLN 52 HB3 -0.05 -0.07 0.09 -0.04 2.02 1.95 1itpA12 GLN 52 HG2 -0.06 -0.01 -0.42 -0.04 2.40 1.87 1itpA12 GLN 52 HG3 -0.04 0.05 -0.04 -0.04 2.39 2.32 1itpA12 GLN 52 HE21 -0.04 -0.23 -0.05 -0.04 6.97 6.61 1itpA12 GLN 52 HE22 -0.01 0.11 -0.09 -0.04 7.69 7.66 1itpA12 SER 53 H -0.11 0.03 -0.10 -0.55 8.46 7.73 1itpA12 SER 53 HA -0.10 0.15 0.32 -0.75 4.49 4.10 1itpA12 SER 53 HB2 -0.07 -0.18 0.14 -0.04 3.95 3.80 1itpA12 SER 53 HB3 0.23 0.08 -0.02 -0.04 3.93 4.18 1itpA12 LEU 54 H -0.30 0.21 -0.51 -0.55 8.37 7.22 1itpA12 LEU 54 HA -1.48 0.04 0.31 -0.75 4.35 2.46 1itpA12 LEU 54 HB2 -0.16 0.11 0.18 -0.04 1.64 1.72 1itpA12 LEU 54 HB3 -0.14 0.05 0.03 -0.04 1.64 1.54 1itpA12 LEU 54 HG 0.17 -0.01 -0.04 -0.04 1.64 1.72 1itpA12 LEU 54 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1itpA12 LEU 54 HD23 0.23 0.00 -0.03 -0.04 0.89 1.06 1itpA12 THR 55 H -0.21 0.44 -0.03 -0.55 8.28 7.93 1itpA12 THR 55 HA -0.13 -0.06 0.35 -0.75 4.39 3.81 1itpA12 THR 55 HB -0.11 0.14 0.12 -0.04 4.32 4.42 1itpA12 THR 55 HG23 -0.05 -0.01 0.06 -0.04 1.22 1.17 1itpA12 LYS 56 H -0.35 0.21 -1.08 -0.55 8.42 6.64 1itpA12 LYS 56 HA -0.09 0.03 0.42 -0.75 4.32 3.93 1itpA12 LYS 56 HB2 -0.15 -0.01 0.11 -0.04 1.87 1.78 1itpA12 LYS 56 HB3 -0.13 0.06 0.22 -0.04 1.79 1.89 1itpA12 LYS 56 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 1itpA12 LYS 56 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 1itpA12 LYS 56 HD2 0.03 -0.01 -0.25 -0.04 1.69 1.42 1itpA12 LYS 56 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 1itpA12 LYS 56 HE2 0.17 -0.00 -0.03 -0.04 2.99 3.09 1itpA12 LYS 56 HE3 0.27 0.01 -0.16 -0.04 2.99 3.07 1itpA12 PHE 57 H -0.77 0.42 0.17 -0.55 8.34 7.61 1itpA12 PHE 57 HA 0.04 0.09 0.60 -0.75 4.62 4.59 1itpA12 PHE 57 HB2 0.12 -0.06 0.10 -0.04 3.15 3.27 1itpA12 PHE 57 HB3 0.08 -0.00 0.05 -0.04 3.06 3.15 1itpA12 PHE 57 HD2 0.07 -0.03 -0.17 -0.04 7.28 7.11 1itpA12 PHE 57 HE2 0.04 -0.09 -0.14 -0.04 7.38 7.14 1itpA12 PHE 57 HZ -0.07 -0.11 -0.19 -0.04 7.32 6.91 1itpA12 GLN 58 H -0.21 0.35 -0.71 -0.55 8.47 7.35 1itpA12 GLN 58 HA 0.12 0.10 0.69 -0.75 4.36 4.52 1itpA12 GLN 58 HB2 -0.17 -0.03 -0.61 -0.04 2.15 1.30 1itpA12 GLN 58 HB3 -0.03 0.03 -0.17 -0.04 2.02 1.81 1itpA12 GLN 58 HG2 0.11 0.01 -0.10 -0.04 2.40 2.39 1itpA12 GLN 58 HG3 -0.18 -0.11 -0.23 -0.04 2.39 1.82 1itpA12 GLN 58 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 1itpA12 GLN 58 HE22 -0.06 0.01 -0.15 -0.04 7.69 7.45 1itpA12 GLY 59 H -0.04 0.49 0.09 -0.55 8.43 8.42 1itpA12 GLY 59 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 1itpA12 GLY 59 HA3 -0.01 0.07 0.35 -0.51 4.01 3.92 1itpA12 LEU 60 H 0.03 0.16 -0.38 -0.55 8.37 7.63 1itpA12 LEU 60 HA 0.03 0.16 0.59 -0.75 4.35 4.38 1itpA12 LEU 60 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 1itpA12 LEU 60 HB3 0.06 0.11 0.07 -0.04 1.64 1.83 1itpA12 LEU 60 HG 0.06 -0.16 -0.15 -0.04 1.64 1.34 1itpA12 LEU 60 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1itpA12 LEU 60 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1itpA12 GLN 61 H 0.08 0.14 -0.87 -0.55 8.47 7.28 1itpA12 GLN 61 HA 0.12 -0.17 0.36 -0.75 4.36 3.92 1itpA12 GLN 61 HB2 0.13 0.03 0.29 -0.04 2.15 2.55 1itpA12 GLN 61 HB3 0.07 0.15 0.09 -0.04 2.02 2.29 1itpA12 GLN 61 HG2 0.06 0.02 -0.13 -0.04 2.40 2.31 1itpA12 GLN 61 HG3 0.08 -0.13 0.11 -0.04 2.39 2.42 1itpA12 GLN 61 HE21 0.05 0.16 -0.24 -0.04 6.97 6.89 1itpA12 GLN 61 HE22 0.05 -0.22 -0.13 -0.04 7.69 7.35 1itpA12 GLY 62 H 0.08 0.13 0.33 -0.55 8.43 8.43 1itpA12 GLY 62 HA2 0.04 0.08 0.42 -0.51 4.01 4.05 1itpA12 GLY 62 HA3 0.04 0.21 0.74 -0.51 4.01 4.49 1itpA12 ASP 63 H 0.06 0.06 -0.04 -0.55 8.40 7.94 1itpA12 ASP 63 HA 0.03 0.24 0.99 -0.75 4.63 5.14 1itpA12 ASP 63 HB2 0.03 0.33 0.05 -0.04 2.71 3.09 1itpA12 ASP 63 HB3 0.03 -0.07 -0.07 -0.04 2.70 2.55 1itpA12 LEU 64 H 0.07 -0.03 0.15 -0.55 8.37 8.02 1itpA12 LEU 64 HA 0.04 0.13 0.72 -0.75 4.35 4.48 1itpA12 LEU 64 HB2 -0.08 -0.02 0.16 -0.04 1.64 1.66 1itpA12 LEU 64 HB3 -0.00 0.08 -0.18 -0.04 1.64 1.50 1itpA12 LEU 64 HG 0.02 0.03 -0.07 -0.04 1.64 1.59 1itpA12 LEU 64 HD13 0.11 0.02 -0.17 -0.04 0.93 0.84 1itpA12 LEU 64 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1itpA12 ILE 65 H 0.10 -0.01 0.12 -0.55 8.25 7.91 1itpA12 ILE 65 HA 0.24 0.41 1.16 -0.75 4.18 5.24 1itpA12 ILE 65 HB 0.14 -0.18 0.22 -0.04 1.89 2.04 1itpA12 ILE 65 HG12 0.28 0.22 -0.29 -0.04 1.49 1.66 1itpA12 ILE 65 HG13 0.24 0.03 -0.09 -0.04 1.21 1.35 1itpA12 ILE 65 HG23 0.10 0.04 -0.15 -0.04 0.93 0.87 1itpA12 ILE 65 HD13 0.12 0.01 -0.00 -0.04 0.88 0.97 1itpA12 ASP 66 H 0.08 0.40 -0.07 -0.55 8.40 8.26 1itpA12 ASP 66 HA 0.04 0.11 0.50 -0.75 4.63 4.53 1itpA12 ASP 66 HB2 0.03 -0.05 -0.59 -0.04 2.71 2.06 1itpA12 ASP 66 HB3 -0.01 0.05 -0.24 -0.04 2.70 2.47 1itpA12 SER 67 H -0.02 0.20 0.07 -0.55 8.46 8.16 1itpA12 SER 67 HA 0.00 0.19 0.60 -0.75 4.49 4.54 1itpA12 SER 67 HB2 -0.06 -0.08 -0.13 -0.04 3.95 3.64 1itpA12 SER 67 HB3 -0.04 0.04 -0.11 -0.04 3.93 3.77 1itpA12 ILE 68 H 0.01 0.29 0.14 -0.55 8.25 8.14 1itpA12 ILE 68 HA -0.02 0.16 1.10 -0.75 4.18 4.67 1itpA12 ILE 68 HB 0.10 0.01 -0.08 -0.04 1.89 1.88 1itpA12 ILE 68 HG12 0.29 -0.04 -0.07 -0.04 1.49 1.63 1itpA12 ILE 68 HG13 0.14 -0.02 -0.00 -0.04 1.21 1.28 1itpA12 ILE 68 HG23 0.09 -0.00 0.02 -0.04 0.93 1.00 1itpA12 ILE 68 HD13 0.21 0.02 -0.06 -0.04 0.88 1.01 1itpA12 GLU 69 H -0.02 0.74 0.22 -0.55 8.60 8.99 1itpA12 GLU 69 HA -0.00 0.22 1.02 -0.75 4.29 4.77 1itpA12 GLU 69 HB2 -0.05 -0.02 -0.09 -0.04 2.09 1.88 1itpA12 GLU 69 HB3 -0.06 0.01 0.21 -0.04 1.99 2.11 1itpA12 GLU 69 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1itpA12 GLU 69 HG3 -0.04 0.06 -0.00 -0.04 2.34 2.32 1itpA12 GLU 70 H 0.07 0.19 -0.06 -0.55 8.60 8.26 1itpA12 GLU 70 HA 0.13 -0.08 0.55 -0.75 4.29 4.13 1itpA12 GLU 70 HB2 0.41 -0.04 0.04 -0.04 2.09 2.46 1itpA12 GLU 70 HB3 0.29 -0.01 0.06 -0.04 1.99 2.28 1itpA12 GLU 70 HG2 0.10 0.02 0.02 -0.04 2.34 2.43 1itpA12 GLU 70 HG3 0.01 0.02 0.15 -0.04 2.34 2.48 1itpA12 ASP 71 H -0.80 0.17 0.36 -0.55 8.40 7.58 1itpA12 ASP 71 HA -0.21 0.22 0.95 -0.75 4.63 4.83 1itpA12 ASP 71 HB2 -0.16 -0.01 -0.02 -0.04 2.71 2.47 1itpA12 ASP 71 HB3 -0.23 0.20 0.12 -0.04 2.70 2.74 1itpA12 GLY 72 H -1.22 -0.13 -0.05 -0.55 8.43 6.49 1itpA12 GLY 72 HA2 -0.35 -0.08 0.59 -0.51 4.01 3.65 1itpA12 GLY 72 HA3 -0.31 0.01 0.32 -0.51 4.01 3.52 1itpA12 ILE 73 H -0.02 0.16 -0.17 -0.55 8.25 7.67 1itpA12 ILE 73 HA -0.01 0.03 0.62 -0.75 4.18 4.06 1itpA12 ILE 73 HB -0.04 -0.03 0.02 -0.04 1.89 1.80 1itpA12 ILE 73 HG12 -0.09 0.19 -0.75 -0.04 1.49 0.79 1itpA12 ILE 73 HG13 -0.05 -0.05 -0.10 -0.04 1.21 0.97 1itpA12 ILE 73 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1itpA12 ILE 73 HD13 -0.03 -0.01 0.06 -0.04 0.88 0.86 1itpA12 VAL 74 H 0.01 0.08 0.01 -0.55 8.24 7.80 1itpA12 VAL 74 HA 0.03 0.25 0.91 -0.75 4.13 4.56 1itpA12 VAL 74 HB 0.03 -0.11 0.20 -0.04 2.12 2.20 1itpA12 VAL 74 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.92 1itpA12 VAL 74 HG23 0.05 0.01 -0.11 -0.04 0.95 0.86 1itpA12 THR 75 H 0.01 0.09 0.12 -0.55 8.28 7.95 1itpA12 THR 75 HA 0.01 0.02 0.33 -0.75 4.39 3.99 1itpA12 THR 75 HB 0.00 0.11 -0.18 -0.04 4.32 4.21 1itpA12 THR 75 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 1itpA12 THR 76 H 0.01 0.04 -0.24 -0.55 8.28 7.55 1itpA12 THR 76 HA 0.01 0.10 0.52 -0.75 4.39 4.26 1itpA12 THR 76 HB 0.01 -0.06 -0.14 -0.04 4.32 4.09 1itpA12 THR 76 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 1itpA12 GLN 77 H 0.01 0.16 -0.02 -0.55 8.47 8.08 1itpA12 GLN 77 HA 0.01 0.29 0.75 -0.75 4.36 4.66 1itpA12 GLN 77 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 1itpA12 GLN 77 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1itpA12 GLN 77 HG2 0.01 0.11 -0.45 -0.04 2.40 2.02 1itpA12 GLN 77 HG3 0.01 0.01 -0.09 -0.04 2.39 2.28 1itpA12 GLN 77 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1itpA12 GLN 77 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66