============================================================================= 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 -0.994 -7.733 -2.922 -99.200 -91.000 PHE 10 1.000 1.508 5.535 -0.113 -99.200 -91.000 TYR 37 0.840 9.751 0.731 -4.516 -99.200 -91.000 PHE 45 1.000 3.038 0.244 0.812 -99.200 -91.000 PHE 57 1.000 -4.415 -1.187 -0.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1itpA8 GLY 1 H 0.02 0.00 0.10 -0.55 8.43 8.00 1itpA8 GLY 1 HA2 0.02 -0.04 0.20 -0.51 4.01 3.69 1itpA8 GLY 1 HA3 0.02 -0.07 0.14 -0.51 4.01 3.59 1itpA8 SER 2 H 0.04 0.00 0.05 -0.55 8.46 8.01 1itpA8 SER 2 HA 0.05 -0.02 0.28 -0.75 4.49 4.04 1itpA8 SER 2 HB2 0.10 0.07 0.11 -0.04 3.95 4.19 1itpA8 SER 2 HB3 0.06 0.03 0.08 -0.04 3.93 4.05 1itpA8 ALA 3 H 0.12 0.30 0.36 -0.55 8.40 8.64 1itpA8 ALA 3 HA 0.09 0.33 0.78 -0.75 4.34 4.78 1itpA8 ALA 3 HB3 0.16 -0.04 0.04 -0.04 1.41 1.53 1itpA8 GLY 4 H 0.23 0.23 0.12 -0.55 8.43 8.46 1itpA8 GLY 4 HA2 0.09 0.11 0.25 -0.51 4.01 3.95 1itpA8 GLY 4 HA3 0.07 0.09 0.68 -0.51 4.01 4.34 1itpA8 LYS 5 H 0.00 0.25 0.11 -0.55 8.42 8.24 1itpA8 LYS 5 HA 0.26 0.25 1.16 -0.75 4.32 5.23 1itpA8 LYS 5 HB2 0.08 -0.03 -0.02 -0.04 1.87 1.86 1itpA8 LYS 5 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 1itpA8 LYS 5 HG2 0.05 0.02 -0.23 -0.04 1.46 1.26 1itpA8 LYS 5 HG3 0.11 0.05 0.12 -0.04 1.46 1.70 1itpA8 LYS 5 HD2 0.07 -0.04 -0.08 -0.04 1.69 1.60 1itpA8 LYS 5 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1itpA8 LYS 5 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 1itpA8 LYS 5 HE3 -0.00 0.01 -0.16 -0.04 2.99 2.79 1itpA8 PHE 6 H 0.33 0.60 0.44 -0.55 8.34 9.16 1itpA8 PHE 6 HA -0.04 0.20 1.00 -0.75 4.62 5.03 1itpA8 PHE 6 HB2 0.01 0.01 -0.00 -0.04 3.15 3.12 1itpA8 PHE 6 HB3 -0.05 0.00 -0.03 -0.04 3.06 2.95 1itpA8 PHE 6 HD2 0.06 -0.01 -0.24 -0.04 7.28 7.04 1itpA8 PHE 6 HE2 0.05 0.11 -0.27 -0.04 7.38 7.23 1itpA8 PHE 6 HZ 0.04 0.05 -0.28 -0.04 7.32 7.09 1itpA8 ILE 7 H -0.04 0.34 0.05 -0.55 8.25 8.05 1itpA8 ILE 7 HA -0.37 0.34 1.08 -0.75 4.18 4.48 1itpA8 ILE 7 HB -0.23 -0.03 0.14 -0.04 1.89 1.72 1itpA8 ILE 7 HG12 -0.08 0.03 -0.60 -0.04 1.49 0.80 1itpA8 ILE 7 HG13 -0.11 0.16 -0.07 -0.04 1.21 1.14 1itpA8 ILE 7 HG23 -0.42 0.05 -0.06 -0.04 0.93 0.46 1itpA8 ILE 7 HD13 -0.08 0.00 -0.08 -0.04 0.88 0.68 1itpA8 VAL 8 H -0.93 0.35 0.25 -0.55 8.24 7.36 1itpA8 VAL 8 HA -0.33 0.18 1.14 -0.75 4.13 4.36 1itpA8 VAL 8 HB -0.34 0.04 0.17 -0.04 2.12 1.94 1itpA8 VAL 8 HG13 -0.46 -0.02 -0.18 -0.04 0.97 0.26 1itpA8 VAL 8 HG23 -0.67 0.02 -0.10 -0.04 0.95 0.16 1itpA8 ILE 9 H -0.32 0.35 0.41 -0.55 8.25 8.14 1itpA8 ILE 9 HA -0.78 0.18 1.05 -0.75 4.18 3.88 1itpA8 ILE 9 HB -0.26 0.06 -0.06 -0.04 1.89 1.58 1itpA8 ILE 9 HG12 -0.17 -0.02 -0.15 -0.04 1.49 1.10 1itpA8 ILE 9 HG13 -0.32 0.12 -0.38 -0.04 1.21 0.59 1itpA8 ILE 9 HG23 -0.11 -0.08 -0.12 -0.04 0.93 0.58 1itpA8 ILE 9 HD13 -0.36 0.05 -0.22 -0.04 0.88 0.31 1itpA8 PHE 10 H -0.22 0.67 0.41 -0.55 8.34 8.64 1itpA8 PHE 10 HA -0.00 0.12 1.01 -0.75 4.62 5.00 1itpA8 PHE 10 HB2 0.02 0.07 0.17 -0.04 3.15 3.37 1itpA8 PHE 10 HB3 0.02 -0.06 0.13 -0.04 3.06 3.11 1itpA8 PHE 10 HD2 0.04 0.21 0.00 -0.04 7.28 7.49 1itpA8 PHE 10 HE2 0.13 -0.03 -0.15 -0.04 7.38 7.30 1itpA8 PHE 10 HZ 0.39 -0.03 -0.16 -0.04 7.32 7.48 1itpA8 LYS 11 H 0.14 0.07 -0.10 -0.55 8.42 7.97 1itpA8 LYS 11 HA 0.05 0.10 0.30 -0.75 4.32 4.02 1itpA8 LYS 11 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 1itpA8 LYS 11 HB3 0.05 0.05 -0.06 -0.04 1.79 1.79 1itpA8 LYS 11 HG2 0.08 -0.05 -0.03 -0.04 1.46 1.42 1itpA8 LYS 11 HG3 0.05 -0.35 -0.09 -0.04 1.46 1.03 1itpA8 LYS 11 HD2 0.04 -0.03 -0.34 -0.04 1.69 1.32 1itpA8 LYS 11 HD3 0.03 0.24 -0.02 -0.04 1.68 1.89 1itpA8 LYS 11 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1itpA8 LYS 11 HE3 0.03 -0.05 -0.07 -0.04 2.99 2.86 1itpA8 ASN 12 H 0.04 0.16 0.09 -0.55 8.53 8.27 1itpA8 ASN 12 HA 0.05 0.24 0.68 -0.75 4.76 4.97 1itpA8 ASN 12 HB2 0.03 -0.03 0.14 -0.04 2.88 2.98 1itpA8 ASN 12 HB3 0.02 0.02 0.19 -0.04 2.79 2.98 1itpA8 ASN 12 HD21 0.02 -0.01 0.08 -0.04 7.03 7.08 1itpA8 ASN 12 HD22 0.02 -0.01 0.03 -0.04 7.74 7.75 1itpA8 ASP 13 H 0.05 -0.08 -0.74 -0.55 8.40 7.07 1itpA8 ASP 13 HA 0.02 0.26 0.95 -0.75 4.63 5.10 1itpA8 ASP 13 HB2 0.02 -0.02 -0.11 -0.04 2.71 2.55 1itpA8 ASP 13 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.63 1itpA8 VAL 14 H 0.04 -0.09 -0.05 -0.55 8.24 7.60 1itpA8 VAL 14 HA -0.02 -0.01 0.34 -0.75 4.13 3.70 1itpA8 VAL 14 HB -0.03 0.01 0.14 -0.04 2.12 2.19 1itpA8 VAL 14 HG13 0.13 -0.05 -0.05 -0.04 0.97 0.95 1itpA8 VAL 14 HG23 -0.17 -0.03 -0.09 -0.04 0.95 0.63 1itpA8 SER 15 H -0.04 0.01 0.18 -0.55 8.46 8.06 1itpA8 SER 15 HA -0.00 0.34 0.74 -0.75 4.49 4.82 1itpA8 SER 15 HB2 -0.01 0.05 0.18 -0.04 3.95 4.12 1itpA8 SER 15 HB3 -0.02 0.13 0.13 -0.04 3.93 4.13 1itpA8 GLU 16 H -0.00 0.21 0.17 -0.55 8.60 8.43 1itpA8 GLU 16 HA 0.01 0.18 0.45 -0.75 4.29 4.17 1itpA8 GLU 16 HB2 0.00 0.02 0.19 -0.04 2.09 2.26 1itpA8 GLU 16 HB3 -0.00 0.04 0.01 -0.04 1.99 1.99 1itpA8 GLU 16 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1itpA8 GLU 16 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1itpA8 ASP 17 H -0.02 0.13 0.03 -0.55 8.40 7.99 1itpA8 ASP 17 HA -0.03 0.12 0.34 -0.75 4.63 4.31 1itpA8 ASP 17 HB2 -0.02 0.02 0.11 -0.04 2.71 2.78 1itpA8 ASP 17 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.62 1itpA8 LYS 18 H -0.05 -0.01 -0.47 -0.55 8.42 7.33 1itpA8 LYS 18 HA -0.08 0.09 0.38 -0.75 4.32 3.95 1itpA8 LYS 18 HB2 -0.07 -0.16 0.11 -0.04 1.87 1.72 1itpA8 LYS 18 HB3 -0.13 0.09 -0.00 -0.04 1.79 1.70 1itpA8 LYS 18 HG2 -0.07 0.07 0.03 -0.04 1.46 1.45 1itpA8 LYS 18 HG3 -0.06 0.01 0.02 -0.04 1.46 1.40 1itpA8 LYS 18 HD2 -0.03 0.04 0.01 -0.04 1.69 1.66 1itpA8 LYS 18 HD3 -0.04 -0.12 0.07 -0.04 1.68 1.55 1itpA8 LYS 18 HE2 -0.04 0.01 0.02 -0.04 2.99 2.95 1itpA8 LYS 18 HE3 -0.03 0.05 0.00 -0.04 2.99 2.98 1itpA8 ILE 19 H -0.10 0.52 -0.23 -0.55 8.25 7.89 1itpA8 ILE 19 HA -0.47 0.01 0.34 -0.75 4.18 3.30 1itpA8 ILE 19 HB -0.03 0.16 0.21 -0.04 1.89 2.19 1itpA8 ILE 19 HG12 0.33 -0.03 -0.06 -0.04 1.49 1.69 1itpA8 ILE 19 HG13 -0.16 -0.04 -0.02 -0.04 1.21 0.95 1itpA8 ILE 19 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 1itpA8 ILE 19 HD13 0.22 0.00 -0.05 -0.04 0.88 1.01 1itpA8 ARG 20 H -0.05 0.51 -0.08 -0.55 8.46 8.29 1itpA8 ARG 20 HA -0.05 0.01 0.31 -0.75 4.34 3.86 1itpA8 ARG 20 HB2 -0.04 0.08 0.08 -0.04 1.90 1.98 1itpA8 ARG 20 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 1itpA8 ARG 20 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1itpA8 ARG 20 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 1itpA8 ARG 20 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 1itpA8 ARG 20 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1itpA8 GLU 21 H -0.09 0.38 -0.54 -0.55 8.60 7.81 1itpA8 GLU 21 HA -0.06 0.00 0.43 -0.75 4.29 3.91 1itpA8 GLU 21 HB2 -0.08 0.09 0.30 -0.04 2.09 2.35 1itpA8 GLU 21 HB3 -0.06 -0.05 0.00 -0.04 1.99 1.84 1itpA8 GLU 21 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.19 1itpA8 GLU 21 HG3 -0.05 0.01 -0.15 -0.04 2.34 2.11 1itpA8 THR 22 H -0.16 0.79 0.14 -0.55 8.28 8.50 1itpA8 THR 22 HA -0.07 -0.02 0.32 -0.75 4.39 3.87 1itpA8 THR 22 HB -0.37 0.13 0.10 -0.04 4.32 4.14 1itpA8 THR 22 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 1itpA8 LYS 23 H -0.16 0.43 -0.59 -0.55 8.42 7.54 1itpA8 LYS 23 HA -0.35 -0.01 0.36 -0.75 4.32 3.57 1itpA8 LYS 23 HB2 -0.17 0.14 0.07 -0.04 1.87 1.87 1itpA8 LYS 23 HB3 -0.21 -0.02 -0.07 -0.04 1.79 1.45 1itpA8 LYS 23 HG2 -0.99 -0.05 -0.10 -0.04 1.46 0.28 1itpA8 LYS 23 HG3 -0.63 -0.00 -0.11 -0.04 1.46 0.67 1itpA8 LYS 23 HD2 -0.14 0.01 -0.09 -0.04 1.69 1.43 1itpA8 LYS 23 HD3 -0.27 -0.05 -0.09 -0.04 1.68 1.23 1itpA8 LYS 23 HE2 0.25 -0.02 -0.17 -0.04 2.99 3.00 1itpA8 LYS 23 HE3 0.02 0.10 -0.27 -0.04 2.99 2.79 1itpA8 ASP 24 H -0.09 0.65 0.12 -0.55 8.40 8.52 1itpA8 ASP 24 HA -0.06 -0.02 0.39 -0.75 4.63 4.19 1itpA8 ASP 24 HB2 -0.05 0.14 0.29 -0.04 2.71 3.05 1itpA8 ASP 24 HB3 -0.04 -0.05 -0.04 -0.04 2.70 2.53 1itpA8 GLU 25 H -0.05 0.98 -0.24 -0.55 8.60 8.75 1itpA8 GLU 25 HA -0.01 -0.01 0.30 -0.75 4.29 3.81 1itpA8 GLU 25 HB2 -0.03 0.05 -0.09 -0.04 2.09 1.98 1itpA8 GLU 25 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 1itpA8 GLU 25 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1itpA8 GLU 25 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1itpA8 VAL 26 H -0.03 0.48 -0.33 -0.55 8.24 7.81 1itpA8 VAL 26 HA 0.04 -0.07 0.49 -0.75 4.13 3.84 1itpA8 VAL 26 HB 0.00 0.17 0.12 -0.04 2.12 2.37 1itpA8 VAL 26 HG13 -0.03 0.01 -0.41 -0.04 0.97 0.50 1itpA8 VAL 26 HG23 0.15 -0.08 0.03 -0.04 0.95 1.01 1itpA8 ILE 27 H -0.04 0.37 -0.16 -0.55 8.25 7.87 1itpA8 ILE 27 HA -0.01 0.35 0.45 -0.75 4.18 4.21 1itpA8 ILE 27 HB -0.03 0.05 0.23 -0.04 1.89 2.10 1itpA8 ILE 27 HG12 -0.06 0.18 -0.04 -0.04 1.49 1.53 1itpA8 ILE 27 HG13 -0.06 -0.10 -0.13 -0.04 1.21 0.88 1itpA8 ILE 27 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.83 1itpA8 ILE 27 HD13 -0.03 -0.02 0.05 -0.04 0.88 0.84 1itpA8 ALA 28 H -0.01 0.66 -0.00 -0.55 8.40 8.49 1itpA8 ALA 28 HA -0.00 0.02 0.38 -0.75 4.34 3.98 1itpA8 ALA 28 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 1itpA8 GLU 29 H 0.00 0.41 -0.33 -0.55 8.60 8.13 1itpA8 GLU 29 HA 0.00 -0.04 0.40 -0.75 4.29 3.90 1itpA8 GLU 29 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 1itpA8 GLU 29 HB3 0.02 -0.11 0.30 -0.04 1.99 2.15 1itpA8 GLU 29 HG2 0.01 -0.17 -0.11 -0.04 2.34 2.03 1itpA8 GLU 29 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1itpA8 GLY 30 H 0.01 0.80 0.05 -0.55 8.43 8.74 1itpA8 GLY 30 HA2 0.01 0.10 0.48 -0.51 4.01 4.08 1itpA8 GLY 30 HA3 0.01 -0.21 0.34 -0.51 4.01 3.64 1itpA8 GLY 31 H 0.02 -0.14 0.17 -0.55 8.43 7.93 1itpA8 GLY 31 HA2 0.02 0.07 0.47 -0.51 4.01 4.06 1itpA8 GLY 31 HA3 0.04 -0.16 0.42 -0.51 4.01 3.80 1itpA8 THR 32 H 0.06 0.51 0.39 -0.55 8.28 8.69 1itpA8 THR 32 HA 0.01 0.23 0.75 -0.75 4.39 4.62 1itpA8 THR 32 HB 0.04 -0.13 0.03 -0.04 4.32 4.23 1itpA8 THR 32 HG23 0.01 0.02 0.11 -0.04 1.22 1.32 1itpA8 ILE 33 H 0.01 0.32 0.18 -0.55 8.25 8.20 1itpA8 ILE 33 HA 0.10 0.07 1.00 -0.75 4.18 4.59 1itpA8 ILE 33 HB -0.04 0.02 0.02 -0.04 1.89 1.86 1itpA8 ILE 33 HG12 -0.12 -0.04 -0.49 -0.04 1.49 0.81 1itpA8 ILE 33 HG13 -0.31 -0.02 -0.16 -0.04 1.21 0.68 1itpA8 ILE 33 HG23 0.03 0.02 -0.11 -0.04 0.93 0.83 1itpA8 ILE 33 HD13 -0.38 0.03 -0.21 -0.04 0.88 0.28 1itpA8 THR 34 H 0.12 0.33 0.50 -0.55 8.28 8.67 1itpA8 THR 34 HA 0.04 0.21 0.99 -0.75 4.39 4.88 1itpA8 THR 34 HB 0.06 -0.07 -0.02 -0.04 4.32 4.26 1itpA8 THR 34 HG23 0.09 0.03 -0.04 -0.04 1.22 1.26 1itpA8 ASN 35 H 0.14 0.56 0.47 -0.55 8.53 9.15 1itpA8 ASN 35 HA 0.06 0.18 0.76 -0.75 4.76 5.00 1itpA8 ASN 35 HB2 0.09 -0.06 -0.06 -0.04 2.88 2.82 1itpA8 ASN 35 HB3 0.08 0.01 -0.02 -0.04 2.79 2.82 1itpA8 ASN 35 HD21 0.03 -0.07 -0.12 -0.04 7.03 6.84 1itpA8 ASN 35 HD22 0.00 0.00 0.00 -0.04 7.74 7.70 1itpA8 GLU 36 H 0.05 0.26 0.24 -0.55 8.60 8.61 1itpA8 GLU 36 HA 0.35 0.04 1.10 -0.75 4.29 5.02 1itpA8 GLU 36 HB2 0.18 0.08 0.13 -0.04 2.09 2.44 1itpA8 GLU 36 HB3 0.11 -0.00 -0.13 -0.04 1.99 1.92 1itpA8 GLU 36 HG2 0.08 -0.02 -0.43 -0.04 2.34 1.93 1itpA8 GLU 36 HG3 0.07 0.02 -0.09 -0.04 2.34 2.30 1itpA8 TYR 37 H 0.34 0.78 0.33 -0.55 8.29 9.18 1itpA8 TYR 37 HA 0.01 0.15 0.97 -0.75 4.56 4.94 1itpA8 TYR 37 HB2 -0.03 -0.02 -0.03 -0.04 3.06 2.94 1itpA8 TYR 37 HB3 -0.02 0.02 0.03 -0.04 2.98 2.96 1itpA8 TYR 37 HD2 -0.00 -0.12 -0.34 -0.04 7.15 6.65 1itpA8 TYR 37 HE2 -0.02 -0.00 -0.17 -0.04 6.85 6.61 1itpA8 ASN 38 H 0.02 0.19 -0.00 -0.55 8.53 8.20 1itpA8 ASN 38 HA 0.08 0.24 0.98 -0.75 4.76 5.30 1itpA8 ASN 38 HB2 0.02 0.01 0.22 -0.04 2.88 3.09 1itpA8 ASN 38 HB3 0.04 0.02 0.13 -0.04 2.79 2.93 1itpA8 ASN 38 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1itpA8 ASN 38 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1itpA8 MET 39 H 0.08 0.46 -0.17 -0.55 8.47 8.29 1itpA8 MET 39 HA 0.02 0.20 0.73 -0.75 4.52 4.72 1itpA8 MET 39 HB2 0.08 0.03 0.05 -0.04 2.15 2.27 1itpA8 MET 39 HB3 0.04 -0.06 -0.14 -0.04 2.03 1.83 1itpA8 MET 39 HG2 0.01 0.06 0.05 -0.04 2.63 2.71 1itpA8 MET 39 HG3 0.02 -0.04 -0.04 -0.04 2.56 2.46 1itpA8 MET 39 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 1itpA8 PRO 40 HA 0.02 0.11 0.51 -0.51 4.44 4.57 1itpA8 PRO 40 HB2 0.01 0.04 0.20 -0.04 2.28 2.49 1itpA8 PRO 40 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1itpA8 PRO 40 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1itpA8 PRO 40 HG3 0.01 0.05 0.10 -0.04 2.03 2.16 1itpA8 PRO 40 HD2 0.02 0.08 0.12 -0.04 3.68 3.86 1itpA8 PRO 40 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 1itpA8 GLY 41 H 0.03 0.41 0.18 -0.55 8.43 8.51 1itpA8 GLY 41 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1itpA8 GLY 41 HA3 0.02 0.20 0.79 -0.51 4.01 4.51 1itpA8 MET 42 H 0.03 0.29 -0.26 -0.55 8.47 7.99 1itpA8 MET 42 HA 0.00 0.20 0.93 -0.75 4.52 4.90 1itpA8 MET 42 HB2 0.03 0.04 -0.23 -0.04 2.15 1.95 1itpA8 MET 42 HB3 0.07 -0.10 0.07 -0.04 2.03 2.03 1itpA8 MET 42 HG2 0.01 -0.05 -0.16 -0.04 2.63 2.39 1itpA8 MET 42 HG3 -0.04 0.03 -0.06 -0.04 2.56 2.46 1itpA8 MET 42 HE3 -0.09 0.00 -0.11 -0.04 2.10 1.87 1itpA8 LYS 43 H 0.01 0.24 0.04 -0.55 8.42 8.16 1itpA8 LYS 43 HA 0.08 0.33 1.10 -0.75 4.32 5.08 1itpA8 LYS 43 HB2 0.12 0.14 0.23 -0.04 1.87 2.32 1itpA8 LYS 43 HB3 0.24 -0.03 0.13 -0.04 1.79 2.08 1itpA8 LYS 43 HG2 0.10 0.00 -0.00 -0.04 1.46 1.52 1itpA8 LYS 43 HG3 0.07 -0.07 -0.27 -0.04 1.46 1.16 1itpA8 LYS 43 HD2 0.07 0.04 -0.04 -0.04 1.69 1.72 1itpA8 LYS 43 HD3 0.10 0.03 -0.05 -0.04 1.68 1.71 1itpA8 LYS 43 HE2 0.05 -0.05 -0.06 -0.04 2.99 2.89 1itpA8 LYS 43 HE3 0.04 0.02 -0.06 -0.04 2.99 2.96 1itpA8 GLY 44 H 0.03 0.52 0.25 -0.55 8.43 8.68 1itpA8 GLY 44 HA2 -0.63 0.11 0.93 -0.51 4.01 3.90 1itpA8 GLY 44 HA3 -0.39 0.05 0.42 -0.51 4.01 3.59 1itpA8 PHE 45 H -0.60 0.65 0.38 -0.55 8.34 8.22 1itpA8 PHE 45 HA 0.20 -0.06 0.68 -0.75 4.62 4.68 1itpA8 PHE 45 HB2 0.07 0.11 0.21 -0.04 3.15 3.50 1itpA8 PHE 45 HB3 0.05 0.04 -0.29 -0.04 3.06 2.82 1itpA8 PHE 45 HD2 0.00 0.04 -0.34 -0.04 7.28 6.94 1itpA8 PHE 45 HE2 0.09 0.01 -0.18 -0.04 7.38 7.27 1itpA8 PHE 45 HZ -0.16 -0.01 -0.14 -0.04 7.32 6.97 1itpA8 ALA 46 H 0.36 0.74 0.32 -0.55 8.40 9.27 1itpA8 ALA 46 HA -0.03 0.33 1.19 -0.75 4.34 5.07 1itpA8 ALA 46 HB3 0.16 -0.01 0.00 -0.04 1.41 1.52 1itpA8 GLY 47 H 0.17 0.48 0.39 -0.55 8.43 8.92 1itpA8 GLY 47 HA2 0.15 -0.02 0.57 -0.51 4.01 4.19 1itpA8 GLY 47 HA3 0.21 0.27 0.56 -0.51 4.01 4.55 1itpA8 GLU 48 H 0.12 0.23 0.05 -0.55 8.60 8.45 1itpA8 GLU 48 HA 0.20 0.24 1.12 -0.75 4.29 5.10 1itpA8 GLU 48 HB2 0.08 -0.03 0.14 -0.04 2.09 2.24 1itpA8 GLU 48 HB3 0.08 0.00 0.13 -0.04 1.99 2.16 1itpA8 GLU 48 HG2 0.09 -0.01 -0.04 -0.04 2.34 2.34 1itpA8 GLU 48 HG3 0.13 0.09 -0.21 -0.04 2.34 2.31 1itpA8 LEU 49 H 0.29 0.28 0.29 -0.55 8.37 8.69 1itpA8 LEU 49 HA -0.08 0.18 0.97 -0.75 4.35 4.67 1itpA8 LEU 49 HB2 -0.69 -0.03 0.02 -0.04 1.64 0.91 1itpA8 LEU 49 HB3 -0.87 -0.05 0.13 -0.04 1.64 0.82 1itpA8 LEU 49 HG 0.08 -0.00 0.00 -0.04 1.64 1.68 1itpA8 LEU 49 HD13 0.21 0.04 -0.33 -0.04 0.93 0.80 1itpA8 LEU 49 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.70 1itpA8 THR 50 H -0.38 0.18 0.18 -0.55 8.28 7.72 1itpA8 THR 50 HA -0.04 0.15 0.58 -0.75 4.39 4.32 1itpA8 THR 50 HB -0.05 -0.16 0.08 -0.04 4.32 4.15 1itpA8 THR 50 HG23 0.03 0.03 0.10 -0.04 1.22 1.34 1itpA8 PRO 51 HA -0.01 0.12 0.56 -0.51 4.44 4.60 1itpA8 PRO 51 HB2 -0.01 0.10 0.00 -0.04 2.28 2.33 1itpA8 PRO 51 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 1itpA8 PRO 51 HG2 0.00 0.09 0.09 -0.04 2.03 2.18 1itpA8 PRO 51 HG3 0.04 0.13 0.08 -0.04 2.03 2.24 1itpA8 PRO 51 HD2 -0.01 0.10 0.22 -0.04 3.68 3.96 1itpA8 PRO 51 HD3 0.05 0.18 0.22 -0.04 3.65 4.05 1itpA8 GLN 52 H -0.05 0.16 -0.02 -0.55 8.47 8.01 1itpA8 GLN 52 HA -0.07 0.16 0.41 -0.75 4.36 4.11 1itpA8 GLN 52 HB2 -0.03 0.07 0.08 -0.04 2.15 2.23 1itpA8 GLN 52 HB3 -0.04 -0.09 0.09 -0.04 2.02 1.94 1itpA8 GLN 52 HG2 -0.05 0.01 -0.06 -0.04 2.40 2.26 1itpA8 GLN 52 HG3 -0.03 0.07 -0.03 -0.04 2.39 2.36 1itpA8 GLN 52 HE21 -0.03 0.04 -0.16 -0.04 6.97 6.78 1itpA8 GLN 52 HE22 -0.05 -0.01 -0.24 -0.04 7.69 7.35 1itpA8 SER 53 H -0.09 0.06 -0.12 -0.55 8.46 7.77 1itpA8 SER 53 HA -0.10 0.15 0.30 -0.75 4.49 4.09 1itpA8 SER 53 HB2 -0.03 -0.17 0.11 -0.04 3.95 3.82 1itpA8 SER 53 HB3 0.26 0.05 -0.02 -0.04 3.93 4.18 1itpA8 LEU 54 H -0.25 0.14 -0.70 -0.55 8.37 7.01 1itpA8 LEU 54 HA -0.94 -0.02 0.35 -0.75 4.35 2.99 1itpA8 LEU 54 HB2 -0.14 0.08 0.27 -0.04 1.64 1.81 1itpA8 LEU 54 HB3 -0.12 0.00 0.13 -0.04 1.64 1.61 1itpA8 LEU 54 HG -0.09 0.00 0.05 -0.04 1.64 1.56 1itpA8 LEU 54 HD13 0.25 -0.01 -0.05 -0.04 0.93 1.08 1itpA8 LEU 54 HD23 0.26 -0.03 -0.02 -0.04 0.89 1.07 1itpA8 THR 55 H -0.21 0.45 0.06 -0.55 8.28 8.03 1itpA8 THR 55 HA -0.15 -0.15 0.35 -0.75 4.39 3.68 1itpA8 THR 55 HB -0.12 0.14 0.08 -0.04 4.32 4.37 1itpA8 THR 55 HG23 -0.06 -0.01 0.03 -0.04 1.22 1.13 1itpA8 LYS 56 H -0.39 0.19 -1.04 -0.55 8.42 6.62 1itpA8 LYS 56 HA -0.12 -0.01 0.31 -0.75 4.32 3.75 1itpA8 LYS 56 HB2 -0.22 -0.08 0.15 -0.04 1.87 1.67 1itpA8 LYS 56 HB3 -0.16 -0.01 0.18 -0.04 1.79 1.76 1itpA8 LYS 56 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.37 1itpA8 LYS 56 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.32 1itpA8 LYS 56 HD2 0.05 0.02 -0.19 -0.04 1.69 1.53 1itpA8 LYS 56 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1itpA8 LYS 56 HE2 0.16 -0.02 -0.01 -0.04 2.99 3.08 1itpA8 LYS 56 HE3 0.28 -0.02 -0.09 -0.04 2.99 3.11 1itpA8 PHE 57 H -1.12 0.38 0.14 -0.55 8.34 7.19 1itpA8 PHE 57 HA 0.03 0.15 0.67 -0.75 4.62 4.72 1itpA8 PHE 57 HB2 0.08 -0.05 -0.10 -0.04 3.15 3.04 1itpA8 PHE 57 HB3 0.07 -0.00 0.01 -0.04 3.06 3.10 1itpA8 PHE 57 HD2 0.05 -0.02 -0.06 -0.04 7.28 7.21 1itpA8 PHE 57 HE2 0.01 -0.12 -0.09 -0.04 7.38 7.15 1itpA8 PHE 57 HZ -0.12 -0.15 -0.18 -0.04 7.32 6.83 1itpA8 GLN 58 H -0.50 0.84 0.04 -0.55 8.47 8.30 1itpA8 GLN 58 HA 0.18 -0.03 0.25 -0.75 4.36 4.01 1itpA8 GLN 58 HB2 -0.20 0.06 -0.62 -0.04 2.15 1.35 1itpA8 GLN 58 HB3 -0.03 0.03 -0.05 -0.04 2.02 1.93 1itpA8 GLN 58 HG2 0.19 -0.04 -0.04 -0.04 2.40 2.47 1itpA8 GLN 58 HG3 0.02 -0.08 -0.12 -0.04 2.39 2.17 1itpA8 GLN 58 HE21 0.10 -0.06 -0.04 -0.04 6.97 6.93 1itpA8 GLN 58 HE22 0.06 0.05 -0.03 -0.04 7.69 7.72 1itpA8 GLY 59 H -0.05 0.21 -0.04 -0.55 8.43 8.01 1itpA8 GLY 59 HA2 0.01 -0.01 0.36 -0.51 4.01 3.85 1itpA8 GLY 59 HA3 -0.01 0.06 0.30 -0.51 4.01 3.85 1itpA8 LEU 60 H 0.03 0.10 -1.23 -0.55 8.37 6.72 1itpA8 LEU 60 HA 0.03 0.10 0.68 -0.75 4.35 4.41 1itpA8 LEU 60 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 1itpA8 LEU 60 HB3 0.10 -0.03 0.23 -0.04 1.64 1.90 1itpA8 LEU 60 HG 0.05 -0.10 0.21 -0.04 1.64 1.77 1itpA8 LEU 60 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 1itpA8 LEU 60 HD23 0.06 -0.03 0.04 -0.04 0.89 0.91 1itpA8 GLN 61 H 0.06 0.33 -0.43 -0.55 8.47 7.87 1itpA8 GLN 61 HA 0.09 -0.12 0.50 -0.75 4.36 4.07 1itpA8 GLN 61 HB2 0.05 0.23 0.17 -0.04 2.15 2.56 1itpA8 GLN 61 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 1itpA8 GLN 61 HG2 0.05 -0.01 0.01 -0.04 2.40 2.41 1itpA8 GLN 61 HG3 0.09 -0.10 0.07 -0.04 2.39 2.40 1itpA8 GLN 61 HE21 0.06 -0.09 -0.04 -0.04 6.97 6.86 1itpA8 GLN 61 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 1itpA8 GLY 62 H 0.05 0.40 0.27 -0.55 8.43 8.60 1itpA8 GLY 62 HA2 0.03 0.00 0.35 -0.51 4.01 3.89 1itpA8 GLY 62 HA3 0.03 0.08 0.39 -0.51 4.01 4.00 1itpA8 ASP 63 H 0.06 -0.13 -0.46 -0.55 8.40 7.32 1itpA8 ASP 63 HA 0.03 0.22 1.01 -0.75 4.63 5.13 1itpA8 ASP 63 HB2 0.05 0.10 0.17 -0.04 2.71 2.99 1itpA8 ASP 63 HB3 0.03 -0.10 0.04 -0.04 2.70 2.63 1itpA8 LEU 64 H 0.08 0.20 0.23 -0.55 8.37 8.33 1itpA8 LEU 64 HA 0.06 0.09 0.77 -0.75 4.35 4.52 1itpA8 LEU 64 HB2 -0.03 -0.06 0.18 -0.04 1.64 1.69 1itpA8 LEU 64 HB3 0.02 0.07 -0.14 -0.04 1.64 1.54 1itpA8 LEU 64 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 1itpA8 LEU 64 HD13 0.12 0.03 -0.03 -0.04 0.93 1.00 1itpA8 LEU 64 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1itpA8 ILE 65 H 0.10 -0.01 0.13 -0.55 8.25 7.91 1itpA8 ILE 65 HA 0.17 0.51 1.15 -0.75 4.18 5.25 1itpA8 ILE 65 HB 0.12 -0.01 0.09 -0.04 1.89 2.05 1itpA8 ILE 65 HG12 0.21 0.04 -0.62 -0.04 1.49 1.08 1itpA8 ILE 65 HG13 0.23 0.08 -0.22 -0.04 1.21 1.25 1itpA8 ILE 65 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 1itpA8 ILE 65 HD13 0.01 0.02 -0.00 -0.04 0.88 0.87 1itpA8 ASP 66 H 0.04 0.24 -0.21 -0.55 8.40 7.93 1itpA8 ASP 66 HA 0.03 0.12 0.53 -0.75 4.63 4.55 1itpA8 ASP 66 HB2 0.01 -0.05 -0.39 -0.04 2.71 2.24 1itpA8 ASP 66 HB3 -0.02 0.08 -0.21 -0.04 2.70 2.51 1itpA8 SER 67 H -0.06 0.13 -0.01 -0.55 8.46 7.97 1itpA8 SER 67 HA -0.02 0.19 0.61 -0.75 4.49 4.51 1itpA8 SER 67 HB2 -0.10 -0.05 -0.10 -0.04 3.95 3.67 1itpA8 SER 67 HB3 -0.06 0.06 -0.04 -0.04 3.93 3.85 1itpA8 ILE 68 H -0.02 0.29 0.13 -0.55 8.25 8.10 1itpA8 ILE 68 HA -0.10 0.16 1.07 -0.75 4.18 4.57 1itpA8 ILE 68 HB 0.05 -0.00 -0.13 -0.04 1.89 1.77 1itpA8 ILE 68 HG12 0.17 -0.06 -0.10 -0.04 1.49 1.47 1itpA8 ILE 68 HG13 -0.03 0.00 0.04 -0.04 1.21 1.18 1itpA8 ILE 68 HG23 0.07 -0.00 0.01 -0.04 0.93 0.97 1itpA8 ILE 68 HD13 0.26 0.01 -0.08 -0.04 0.88 1.03 1itpA8 GLU 69 H -0.09 0.65 0.17 -0.55 8.60 8.78 1itpA8 GLU 69 HA -0.04 0.22 1.03 -0.75 4.29 4.74 1itpA8 GLU 69 HB2 -0.10 -0.02 -0.07 -0.04 2.09 1.86 1itpA8 GLU 69 HB3 -0.12 -0.04 0.24 -0.04 1.99 2.04 1itpA8 GLU 69 HG2 -0.08 0.00 -0.05 -0.04 2.34 2.17 1itpA8 GLU 69 HG3 -0.06 0.05 0.05 -0.04 2.34 2.34 1itpA8 GLU 70 H 0.02 0.19 -0.04 -0.55 8.60 8.22 1itpA8 GLU 70 HA -0.06 -0.08 0.53 -0.75 4.29 3.93 1itpA8 GLU 70 HB2 0.03 0.10 0.06 -0.04 2.09 2.23 1itpA8 GLU 70 HB3 0.14 -0.06 0.03 -0.04 1.99 2.06 1itpA8 GLU 70 HG2 0.47 -0.02 -0.03 -0.04 2.34 2.73 1itpA8 GLU 70 HG3 0.24 -0.10 -0.07 -0.04 2.34 2.36 1itpA8 ASP 71 H -1.10 0.09 0.28 -0.55 8.40 7.12 1itpA8 ASP 71 HA -0.24 0.22 0.90 -0.75 4.63 4.76 1itpA8 ASP 71 HB2 -0.21 -0.01 -0.03 -0.04 2.71 2.41 1itpA8 ASP 71 HB3 -0.25 0.18 0.15 -0.04 2.70 2.74 1itpA8 GLY 72 H -1.24 -0.12 -0.02 -0.55 8.43 6.51 1itpA8 GLY 72 HA2 -0.18 0.05 0.37 -0.51 4.01 3.74 1itpA8 GLY 72 HA3 -0.14 -0.08 0.01 -0.51 4.01 3.28 1itpA8 ILE 73 H 0.02 0.73 0.25 -0.55 8.25 8.70 1itpA8 ILE 73 HA -0.00 0.12 0.91 -0.75 4.18 4.46 1itpA8 ILE 73 HB -0.03 0.08 -0.05 -0.04 1.89 1.84 1itpA8 ILE 73 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1itpA8 ILE 73 HG13 -0.00 -0.05 -0.07 -0.04 1.21 1.05 1itpA8 ILE 73 HG23 0.01 -0.01 0.19 -0.04 0.93 1.08 1itpA8 ILE 73 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.83 1itpA8 VAL 74 H 0.03 0.17 -0.00 -0.55 8.24 7.90 1itpA8 VAL 74 HA 0.04 0.23 0.72 -0.75 4.13 4.37 1itpA8 VAL 74 HB 0.03 0.00 0.21 -0.04 2.12 2.32 1itpA8 VAL 74 HG13 0.03 0.02 0.06 -0.04 0.97 1.03 1itpA8 VAL 74 HG23 0.07 -0.03 -0.07 -0.04 0.95 0.89 1itpA8 THR 75 H 0.02 0.41 -0.24 -0.55 8.28 7.92 1itpA8 THR 75 HA 0.01 0.15 0.73 -0.75 4.39 4.54 1itpA8 THR 75 HB 0.01 -0.09 0.02 -0.04 4.32 4.21 1itpA8 THR 75 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1itpA8 THR 76 H 0.01 0.05 0.11 -0.55 8.28 7.90 1itpA8 THR 76 HA 0.01 -0.06 0.38 -0.75 4.39 3.96 1itpA8 THR 76 HB 0.01 0.06 0.14 -0.04 4.32 4.50 1itpA8 THR 76 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 1itpA8 GLN 77 H 0.01 -0.00 0.12 -0.55 8.47 8.04 1itpA8 GLN 77 HA 0.01 0.30 0.67 -0.75 4.36 4.59 1itpA8 GLN 77 HB2 0.01 0.07 0.05 -0.04 2.15 2.24 1itpA8 GLN 77 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1itpA8 GLN 77 HG2 0.01 0.03 0.08 -0.04 2.40 2.48 1itpA8 GLN 77 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1itpA8 GLN 77 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1itpA8 GLN 77 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66