============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 6.687 -9.140 -5.950 -99.200 -91.000 PHE 7 1.000 3.025 5.778 -2.691 -99.200 -91.000 HIS 11 0.900 12.719 -0.087 -6.372 -99.200 -91.000 PHE 13 1.000 7.062 -2.564 0.687 -99.200 -91.000 PHE 24 1.000 -11.328 -2.062 9.261 -99.200 -91.000 PHE 45 1.000 -5.080 -8.121 -7.268 -99.200 -91.000 TRP 54 1.040 -16.348 -6.963 -7.719 -99.200 -91.000 TRP6 54 1.020 -15.150 -5.517 -9.147 -99.200 -91.000 HIS 68 0.900 -0.182 0.611 -8.681 -99.200 -91.000 TRP 74 1.040 -2.835 13.492 3.276 -99.200 -91.000 TRP6 74 1.020 -2.845 14.233 5.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iyfA10 MET 1 H -0.01 0.00 0.05 -0.55 8.47 7.96 1iyfA10 MET 1 HA -0.01 -0.01 0.23 -0.75 4.52 3.98 1iyfA10 MET 1 HB2 -0.02 -0.25 -0.02 -0.04 2.15 1.82 1iyfA10 MET 1 HB3 -0.03 -0.02 -0.04 -0.04 2.03 1.90 1iyfA10 MET 1 HG2 -0.02 -0.07 0.03 -0.04 2.63 2.52 1iyfA10 MET 1 HG3 -0.01 0.04 0.02 -0.04 2.56 2.57 1iyfA10 MET 1 HE3 -0.01 -0.04 0.13 -0.04 2.10 2.15 1iyfA10 ILE 2 H 0.01 0.61 0.21 -0.55 8.25 8.53 1iyfA10 ILE 2 HA 0.01 -0.10 1.16 -0.75 4.18 4.49 1iyfA10 ILE 2 HB 0.05 0.04 0.03 -0.04 1.89 1.97 1iyfA10 ILE 2 HG12 0.03 0.00 0.10 -0.04 1.49 1.58 1iyfA10 ILE 2 HG13 0.07 -0.07 0.33 -0.04 1.21 1.51 1iyfA10 ILE 2 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 1iyfA10 ILE 2 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.81 1iyfA10 VAL 3 H 0.00 0.20 0.35 -0.55 8.24 8.25 1iyfA10 VAL 3 HA 0.16 0.46 1.21 -0.75 4.13 5.20 1iyfA10 VAL 3 HB -0.00 0.11 0.11 -0.04 2.12 2.29 1iyfA10 VAL 3 HG13 0.07 -0.07 -0.20 -0.04 0.97 0.73 1iyfA10 VAL 3 HG23 -0.05 -0.07 -0.33 -0.04 0.95 0.46 1iyfA10 PHE 4 H 0.38 0.43 0.44 -0.55 8.34 9.04 1iyfA10 PHE 4 HA -0.08 -0.11 0.85 -0.75 4.62 4.54 1iyfA10 PHE 4 HB2 0.02 -0.07 0.21 -0.04 3.15 3.27 1iyfA10 PHE 4 HB3 -0.01 0.08 -0.14 -0.04 3.06 2.96 1iyfA10 PHE 4 HD2 0.02 0.02 -0.10 -0.04 7.28 7.18 1iyfA10 PHE 4 HE2 0.03 0.03 -0.06 -0.04 7.38 7.33 1iyfA10 PHE 4 HZ 0.02 0.01 -0.04 -0.04 7.32 7.28 1iyfA10 VAL 5 H -0.33 0.57 0.37 -0.55 8.24 8.29 1iyfA10 VAL 5 HA -0.08 0.11 0.91 -0.75 4.13 4.32 1iyfA10 VAL 5 HB -0.26 -0.06 0.04 -0.04 2.12 1.79 1iyfA10 VAL 5 HG13 -1.39 -0.02 0.14 -0.04 0.97 -0.33 1iyfA10 VAL 5 HG23 -0.22 -0.01 -0.14 -0.04 0.95 0.55 1iyfA10 ARG 6 H 0.02 0.47 0.44 -0.55 8.46 8.83 1iyfA10 ARG 6 HA 0.07 0.12 0.89 -0.75 4.34 4.66 1iyfA10 ARG 6 HB2 0.12 -0.13 0.11 -0.04 1.90 1.96 1iyfA10 ARG 6 HB3 0.13 0.07 0.08 -0.04 1.80 2.04 1iyfA10 ARG 6 HG2 0.16 0.18 -0.13 -0.04 1.67 1.83 1iyfA10 ARG 6 HG3 0.20 -0.04 -0.11 -0.04 1.67 1.68 1iyfA10 ARG 6 HD2 0.14 0.04 -0.08 -0.04 3.22 3.28 1iyfA10 ARG 6 HD3 0.15 -0.04 -0.69 -0.04 3.22 2.59 1iyfA10 PHE 7 H 0.10 0.21 0.20 -0.55 8.34 8.30 1iyfA10 PHE 7 HA -0.18 0.54 0.92 -0.75 4.62 5.15 1iyfA10 PHE 7 HB2 0.01 0.03 -0.16 -0.04 3.15 2.98 1iyfA10 PHE 7 HB3 0.03 0.02 -0.09 -0.04 3.06 2.99 1iyfA10 PHE 7 HD2 -0.00 0.11 0.00 -0.04 7.28 7.34 1iyfA10 PHE 7 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.23 1iyfA10 PHE 7 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 1iyfA10 ASN 8 H -1.94 0.09 0.10 -0.55 8.53 6.23 1iyfA10 ASN 8 HA -0.29 0.03 0.26 -0.75 4.76 4.00 1iyfA10 ASN 8 HB2 -1.17 0.00 0.11 -0.04 2.88 1.78 1iyfA10 ASN 8 HB3 -0.45 0.08 -0.07 -0.04 2.79 2.31 1iyfA10 ASN 8 HD21 -0.14 0.04 0.00 -0.04 7.03 6.89 1iyfA10 ASN 8 HD22 -0.08 0.00 0.02 -0.04 7.74 7.64 1iyfA10 SER 9 H -0.09 0.07 0.10 -0.55 8.46 7.98 1iyfA10 SER 9 HA 0.01 0.06 0.39 -0.75 4.49 4.20 1iyfA10 SER 9 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.03 1iyfA10 SER 9 HB3 0.00 0.01 0.23 -0.04 3.93 4.13 1iyfA10 SER 10 H 0.07 0.48 0.59 -0.55 8.46 9.06 1iyfA10 SER 10 HA 0.12 0.07 0.64 -0.75 4.49 4.57 1iyfA10 SER 10 HB2 0.25 -0.04 0.04 -0.04 3.95 4.15 1iyfA10 SER 10 HB3 0.36 -0.06 -0.41 -0.04 3.93 3.78 1iyfA10 HIS 11 H 0.22 0.15 0.11 -0.55 8.41 8.34 1iyfA10 HIS 11 HA 0.10 0.07 0.75 -0.75 4.63 4.79 1iyfA10 HIS 11 HB2 0.07 -0.05 0.13 -0.04 3.26 3.37 1iyfA10 HIS 11 HB3 0.08 0.03 0.15 -0.04 3.20 3.42 1iyfA10 HIS 11 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 1iyfA10 HIS 11 HE1 0.08 -0.02 0.03 -0.04 7.75 7.79 1iyfA10 GLY 12 H 0.27 0.11 0.24 -0.55 8.43 8.51 1iyfA10 GLY 12 HA2 0.27 0.14 0.63 -0.51 4.01 4.55 1iyfA10 GLY 12 HA3 0.18 -0.04 0.39 -0.51 4.01 4.03 1iyfA10 PHE 13 H -0.10 0.44 0.29 -0.55 8.34 8.41 1iyfA10 PHE 13 HA -0.04 0.18 0.96 -0.75 4.62 4.98 1iyfA10 PHE 13 HB2 -0.10 0.04 0.06 -0.04 3.15 3.12 1iyfA10 PHE 13 HB3 -0.06 0.03 -0.06 -0.04 3.06 2.93 1iyfA10 PHE 13 HD2 -0.04 0.03 -0.02 -0.04 7.28 7.20 1iyfA10 PHE 13 HE2 -0.05 -0.04 -0.04 -0.04 7.38 7.21 1iyfA10 PHE 13 HZ -0.05 0.01 -0.38 -0.04 7.32 6.86 1iyfA10 PRO 14 HA -1.09 -0.10 0.50 -0.51 4.44 3.24 1iyfA10 PRO 14 HB2 -0.66 0.04 -0.09 -0.04 2.28 1.53 1iyfA10 PRO 14 HB3 -2.18 -0.00 0.06 -0.04 2.02 -0.14 1iyfA10 PRO 14 HG2 -0.19 0.04 0.11 -0.04 2.03 1.96 1iyfA10 PRO 14 HG3 -0.23 0.03 0.07 -0.04 2.03 1.86 1iyfA10 PRO 14 HD2 0.00 0.13 0.25 -0.04 3.68 4.02 1iyfA10 PRO 14 HD3 -0.10 0.15 0.17 -0.04 3.65 3.82 1iyfA10 VAL 15 H -0.30 0.31 0.27 -0.55 8.24 7.97 1iyfA10 VAL 15 HA -0.07 0.17 1.02 -0.75 4.13 4.49 1iyfA10 VAL 15 HB -0.23 -0.08 0.19 -0.04 2.12 1.95 1iyfA10 VAL 15 HG13 -0.05 -0.18 -0.15 -0.04 0.97 0.55 1iyfA10 VAL 15 HG23 -0.05 -0.00 -0.02 -0.04 0.95 0.84 1iyfA10 GLU 16 H -0.03 0.22 0.11 -0.55 8.60 8.35 1iyfA10 GLU 16 HA -0.01 0.03 0.95 -0.75 4.29 4.50 1iyfA10 GLU 16 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1iyfA10 GLU 16 HB3 -0.01 -0.00 0.25 -0.04 1.99 2.19 1iyfA10 GLU 16 HG2 -0.00 -0.04 0.13 -0.04 2.34 2.39 1iyfA10 GLU 16 HG3 -0.00 0.20 -0.01 -0.04 2.34 2.49 1iyfA10 VAL 17 H -0.01 0.00 -0.06 -0.55 8.24 7.62 1iyfA10 VAL 17 HA -0.01 0.19 0.32 -0.75 4.13 3.87 1iyfA10 VAL 17 HB -0.01 0.11 0.23 -0.04 2.12 2.41 1iyfA10 VAL 17 HG13 -0.01 0.02 -0.43 -0.04 0.97 0.51 1iyfA10 VAL 17 HG23 -0.01 -0.07 -0.22 -0.04 0.95 0.61 1iyfA10 ASP 18 H -0.03 0.16 0.01 -0.55 8.40 8.00 1iyfA10 ASP 18 HA -0.07 0.03 0.35 -0.75 4.63 4.19 1iyfA10 ASP 18 HB2 -0.04 0.07 0.13 -0.04 2.71 2.83 1iyfA10 ASP 18 HB3 -0.07 -0.21 -0.03 -0.04 2.70 2.34 1iyfA10 SER 19 H -0.07 0.12 0.12 -0.55 8.46 8.09 1iyfA10 SER 19 HA -0.02 0.25 0.55 -0.75 4.49 4.51 1iyfA10 SER 19 HB2 -0.03 0.13 -0.08 -0.04 3.95 3.93 1iyfA10 SER 19 HB3 0.00 -0.08 -0.01 -0.04 3.93 3.80 1iyfA10 ASP 20 H -0.12 -0.01 -0.13 -0.55 8.40 7.59 1iyfA10 ASP 20 HA 0.05 0.22 0.46 -0.75 4.63 4.60 1iyfA10 ASP 20 HB2 0.04 -0.06 -0.42 -0.04 2.71 2.22 1iyfA10 ASP 20 HB3 0.17 0.04 -0.21 -0.04 2.70 2.65 1iyfA10 THR 21 H -0.05 -0.04 -0.37 -0.55 8.28 7.27 1iyfA10 THR 21 HA 0.00 -0.12 0.27 -0.75 4.39 3.78 1iyfA10 THR 21 HB -0.02 -0.06 0.06 -0.04 4.32 4.25 1iyfA10 THR 21 HG23 -0.01 -0.02 -0.34 -0.04 1.22 0.81 1iyfA10 SER 22 H 0.05 0.12 0.17 -0.55 8.46 8.25 1iyfA10 SER 22 HA 0.08 -0.03 0.35 -0.75 4.49 4.14 1iyfA10 SER 22 HB2 0.10 0.09 0.20 -0.04 3.95 4.29 1iyfA10 SER 22 HB3 0.10 0.02 0.11 -0.04 3.93 4.12 1iyfA10 ILE 23 H 0.07 0.10 0.12 -0.55 8.25 7.99 1iyfA10 ILE 23 HA -0.01 0.12 0.34 -0.75 4.18 3.88 1iyfA10 ILE 23 HB -0.03 0.03 0.15 -0.04 1.89 2.00 1iyfA10 ILE 23 HG12 -0.27 0.03 -0.11 -0.04 1.49 1.10 1iyfA10 ILE 23 HG13 -0.08 -0.01 0.10 -0.04 1.21 1.18 1iyfA10 ILE 23 HG23 -0.24 -0.03 0.01 -0.04 0.93 0.63 1iyfA10 ILE 23 HD13 -0.08 0.03 0.05 -0.04 0.88 0.84 1iyfA10 PHE 24 H 0.22 -0.03 -0.41 -0.55 8.34 7.56 1iyfA10 PHE 24 HA 0.01 0.12 0.37 -0.75 4.62 4.37 1iyfA10 PHE 24 HB2 0.01 -0.10 0.01 -0.04 3.15 3.04 1iyfA10 PHE 24 HB3 0.01 0.07 -0.07 -0.04 3.06 3.03 1iyfA10 PHE 24 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1iyfA10 PHE 24 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1iyfA10 PHE 24 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1iyfA10 GLN 25 H 0.17 -0.03 -0.26 -0.55 8.47 7.81 1iyfA10 GLN 25 HA 0.07 0.05 0.34 -0.75 4.36 4.07 1iyfA10 GLN 25 HB2 0.05 0.02 -0.33 -0.04 2.15 1.85 1iyfA10 GLN 25 HB3 0.03 0.02 -0.08 -0.04 2.02 1.96 1iyfA10 GLN 25 HG2 0.10 -0.11 -0.04 -0.04 2.40 2.30 1iyfA10 GLN 25 HG3 0.04 -0.05 -0.03 -0.04 2.39 2.31 1iyfA10 GLN 25 HE21 0.11 -0.11 -0.06 -0.04 6.97 6.88 1iyfA10 GLN 25 HE22 0.02 0.08 -0.09 -0.04 7.69 7.66 1iyfA10 LEU 26 H 0.05 0.91 -0.23 -0.55 8.37 8.55 1iyfA10 LEU 26 HA 0.02 0.01 0.25 -0.75 4.35 3.87 1iyfA10 LEU 26 HB2 0.03 -0.07 -0.05 -0.04 1.64 1.51 1iyfA10 LEU 26 HB3 0.03 -0.07 -0.37 -0.04 1.64 1.18 1iyfA10 LEU 26 HG 0.03 0.05 -0.11 -0.04 1.64 1.57 1iyfA10 LEU 26 HD13 0.01 0.04 -0.02 -0.04 0.93 0.92 1iyfA10 LEU 26 HD23 0.05 -0.10 -0.31 -0.04 0.89 0.49 1iyfA10 LYS 27 H 0.01 0.39 -0.20 -0.55 8.42 8.06 1iyfA10 LYS 27 HA -0.00 -0.08 0.33 -0.75 4.32 3.81 1iyfA10 LYS 27 HB2 -0.04 0.08 -0.12 -0.04 1.87 1.75 1iyfA10 LYS 27 HB3 -0.04 -0.03 0.12 -0.04 1.79 1.79 1iyfA10 LYS 27 HG2 -0.12 -0.11 -0.04 -0.04 1.46 1.14 1iyfA10 LYS 27 HG3 0.01 0.10 0.01 -0.04 1.46 1.54 1iyfA10 LYS 27 HD2 -0.00 0.06 -0.85 -0.04 1.69 0.86 1iyfA10 LYS 27 HD3 -0.04 -0.20 -0.45 -0.04 1.68 0.95 1iyfA10 LYS 27 HE2 0.08 0.23 -0.00 -0.04 2.99 3.25 1iyfA10 LYS 27 HE3 0.05 -0.09 -0.09 -0.04 2.99 2.82 1iyfA10 GLU 28 H 0.03 0.30 -0.62 -0.55 8.60 7.76 1iyfA10 GLU 28 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1iyfA10 GLU 28 HB2 0.06 0.23 0.16 -0.04 2.09 2.49 1iyfA10 GLU 28 HB3 0.04 0.01 0.14 -0.04 1.99 2.14 1iyfA10 GLU 28 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.23 1iyfA10 GLU 28 HG3 0.02 -0.00 0.00 -0.04 2.34 2.32 1iyfA10 VAL 29 H 0.02 0.56 0.04 -0.55 8.24 8.31 1iyfA10 VAL 29 HA 0.02 -0.01 0.36 -0.75 4.13 3.74 1iyfA10 VAL 29 HB 0.00 0.09 0.11 -0.04 2.12 2.29 1iyfA10 VAL 29 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.68 1iyfA10 VAL 29 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.87 1iyfA10 VAL 30 H 0.01 0.58 -0.13 -0.55 8.24 8.16 1iyfA10 VAL 30 HA 0.03 0.02 0.35 -0.75 4.13 3.78 1iyfA10 VAL 30 HB -0.00 -0.06 0.02 -0.04 2.12 2.04 1iyfA10 VAL 30 HG13 0.01 0.05 -0.02 -0.04 0.97 0.96 1iyfA10 VAL 30 HG23 0.02 -0.02 -0.26 -0.04 0.95 0.65 1iyfA10 ALA 31 H 0.00 0.31 0.06 -0.55 8.40 8.23 1iyfA10 ALA 31 HA -0.03 -0.03 0.28 -0.75 4.34 3.81 1iyfA10 ALA 31 HB3 -0.03 -0.12 -0.06 -0.04 1.41 1.16 1iyfA10 LYS 32 H 0.01 0.39 -0.50 -0.55 8.42 7.76 1iyfA10 LYS 32 HA -0.01 0.09 0.56 -0.75 4.32 4.19 1iyfA10 LYS 32 HB2 0.01 -0.03 0.15 -0.04 1.87 1.96 1iyfA10 LYS 32 HB3 0.02 0.03 0.19 -0.04 1.79 1.99 1iyfA10 LYS 32 HG2 -0.01 -0.01 -0.13 -0.04 1.46 1.27 1iyfA10 LYS 32 HG3 -0.00 -0.08 0.03 -0.04 1.46 1.36 1iyfA10 LYS 32 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1iyfA10 LYS 32 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.55 1iyfA10 LYS 32 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1iyfA10 LYS 32 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1iyfA10 ARG 33 H 0.06 0.53 0.06 -0.55 8.46 8.57 1iyfA10 ARG 33 HA -0.02 0.04 0.64 -0.75 4.34 4.24 1iyfA10 ARG 33 HB2 0.34 0.10 0.14 -0.04 1.90 2.45 1iyfA10 ARG 33 HB3 0.16 -0.08 0.17 -0.04 1.80 2.01 1iyfA10 ARG 33 HG2 0.04 -0.08 0.01 -0.04 1.67 1.61 1iyfA10 ARG 33 HG3 0.09 0.12 0.14 -0.04 1.67 1.98 1iyfA10 ARG 33 HD2 0.06 -0.07 0.05 -0.04 3.22 3.21 1iyfA10 ARG 33 HD3 0.12 0.01 0.07 -0.04 3.22 3.38 1iyfA10 GLN 34 H 0.06 0.39 -0.40 -0.55 8.47 7.97 1iyfA10 GLN 34 HA 0.06 0.03 0.49 -0.75 4.36 4.19 1iyfA10 GLN 34 HB2 0.09 -0.03 -0.30 -0.04 2.15 1.86 1iyfA10 GLN 34 HB3 -0.03 0.03 -0.07 -0.04 2.02 1.90 1iyfA10 GLN 34 HG2 -0.20 0.05 -0.11 -0.04 2.40 2.10 1iyfA10 GLN 34 HG3 -0.13 0.00 0.07 -0.04 2.39 2.28 1iyfA10 GLN 34 HE21 0.23 0.08 -0.08 -0.04 6.97 7.16 1iyfA10 GLN 34 HE22 0.08 -0.04 -0.22 -0.04 7.69 7.46 1iyfA10 GLY 35 H -0.07 0.26 -0.51 -0.55 8.43 7.56 1iyfA10 GLY 35 HA2 -0.09 0.01 0.32 -0.51 4.01 3.74 1iyfA10 GLY 35 HA3 -0.12 0.01 0.47 -0.51 4.01 3.86 1iyfA10 VAL 36 H -0.07 0.48 0.07 -0.55 8.24 8.17 1iyfA10 VAL 36 HA -0.10 0.03 0.66 -0.75 4.13 3.97 1iyfA10 VAL 36 HB -0.15 -0.17 0.15 -0.04 2.12 1.91 1iyfA10 VAL 36 HG13 -0.16 0.03 -0.48 -0.04 0.97 0.32 1iyfA10 VAL 36 HG23 -0.09 0.07 -0.09 -0.04 0.95 0.79 1iyfA10 PRO 37 HA -0.06 0.10 0.32 -0.51 4.44 4.29 1iyfA10 PRO 37 HB2 -0.07 -0.41 0.19 -0.04 2.28 1.95 1iyfA10 PRO 37 HB3 -0.09 0.07 0.11 -0.04 2.02 2.07 1iyfA10 PRO 37 HG2 -0.10 -0.04 -0.23 -0.04 2.03 1.61 1iyfA10 PRO 37 HG3 -0.17 0.01 -0.01 -0.04 2.03 1.82 1iyfA10 PRO 37 HD2 -0.14 0.15 0.12 -0.04 3.68 3.76 1iyfA10 PRO 37 HD3 -0.15 0.11 0.14 -0.04 3.65 3.72 1iyfA10 ALA 38 H -0.04 -0.01 0.06 -0.55 8.40 7.86 1iyfA10 ALA 38 HA -0.02 0.37 0.76 -0.75 4.34 4.69 1iyfA10 ALA 38 HB3 -0.01 -0.04 -0.01 -0.04 1.41 1.32 1iyfA10 ASP 39 H -0.04 0.07 0.02 -0.55 8.40 7.90 1iyfA10 ASP 39 HA -0.04 0.20 0.74 -0.75 4.63 4.77 1iyfA10 ASP 39 HB2 -0.09 0.08 0.16 -0.04 2.71 2.82 1iyfA10 ASP 39 HB3 -0.11 0.02 -0.04 -0.04 2.70 2.53 1iyfA10 GLN 40 H -0.07 0.09 -0.43 -0.55 8.47 7.52 1iyfA10 GLN 40 HA -0.08 0.02 0.28 -0.75 4.36 3.83 1iyfA10 GLN 40 HB2 -0.19 -0.01 -0.06 -0.04 2.15 1.84 1iyfA10 GLN 40 HB3 -0.13 -0.04 -0.23 -0.04 2.02 1.59 1iyfA10 GLN 40 HG2 -0.36 -0.06 -0.78 -0.04 2.40 1.17 1iyfA10 GLN 40 HG3 -0.19 0.12 -0.39 -0.04 2.39 1.89 1iyfA10 GLN 40 HE21 -0.47 0.01 -0.03 -0.04 6.97 6.45 1iyfA10 GLN 40 HE22 -0.78 0.01 -0.00 -0.04 7.69 6.88 1iyfA10 LEU 41 H -0.04 -0.07 -0.14 -0.55 8.37 7.58 1iyfA10 LEU 41 HA 0.08 0.13 0.63 -0.75 4.35 4.45 1iyfA10 LEU 41 HB2 0.04 -0.02 0.13 -0.04 1.64 1.74 1iyfA10 LEU 41 HB3 0.09 0.42 0.43 -0.04 1.64 2.53 1iyfA10 LEU 41 HG 0.12 -0.04 0.10 -0.04 1.64 1.78 1iyfA10 LEU 41 HD13 0.25 -0.02 -0.03 -0.04 0.93 1.08 1iyfA10 LEU 41 HD23 0.17 0.01 0.03 -0.04 0.89 1.06 1iyfA10 ARG 42 H 0.07 0.39 0.33 -0.55 8.46 8.69 1iyfA10 ARG 42 HA 0.03 0.17 0.91 -0.75 4.34 4.69 1iyfA10 ARG 42 HB2 0.06 -0.03 0.07 -0.04 1.90 1.96 1iyfA10 ARG 42 HB3 0.05 -0.00 -0.02 -0.04 1.80 1.79 1iyfA10 ARG 42 HG2 0.04 -0.02 0.01 -0.04 1.67 1.66 1iyfA10 ARG 42 HG3 0.05 0.14 -0.35 -0.04 1.67 1.47 1iyfA10 ARG 42 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.17 1iyfA10 ARG 42 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 1iyfA10 VAL 43 H 0.04 0.19 0.15 -0.55 8.24 8.08 1iyfA10 VAL 43 HA 0.06 -0.13 1.04 -0.75 4.13 4.34 1iyfA10 VAL 43 HB 0.04 -0.01 -0.01 -0.04 2.12 2.10 1iyfA10 VAL 43 HG13 0.05 0.02 -0.08 -0.04 0.97 0.92 1iyfA10 VAL 43 HG23 0.02 0.03 -0.34 -0.04 0.95 0.62 1iyfA10 ILE 44 H 0.09 0.45 0.38 -0.55 8.25 8.63 1iyfA10 ILE 44 HA 0.13 -0.06 0.86 -0.75 4.18 4.35 1iyfA10 ILE 44 HB 0.14 0.17 -0.04 -0.04 1.89 2.11 1iyfA10 ILE 44 HG12 0.09 0.02 -0.17 -0.04 1.49 1.38 1iyfA10 ILE 44 HG13 0.09 0.03 -0.09 -0.04 1.21 1.19 1iyfA10 ILE 44 HG23 0.09 0.01 -0.51 -0.04 0.93 0.48 1iyfA10 ILE 44 HD13 0.08 -0.01 -0.42 -0.04 0.88 0.49 1iyfA10 PHE 45 H 0.18 0.74 0.20 -0.55 8.34 8.91 1iyfA10 PHE 45 HA 0.06 -0.22 1.02 -0.75 4.62 4.73 1iyfA10 PHE 45 HB2 0.03 -0.09 -0.09 -0.04 3.15 2.96 1iyfA10 PHE 45 HB3 0.03 0.13 -0.02 -0.04 3.06 3.16 1iyfA10 PHE 45 HD2 -0.00 0.14 0.01 -0.04 7.28 7.39 1iyfA10 PHE 45 HE2 -0.04 -0.05 0.05 -0.04 7.38 7.30 1iyfA10 PHE 45 HZ -0.04 0.08 0.13 -0.04 7.32 7.45 1iyfA10 ALA 46 H -0.91 0.34 0.32 -0.55 8.40 7.60 1iyfA10 ALA 46 HA -0.50 0.07 0.38 -0.75 4.34 3.54 1iyfA10 ALA 46 HB3 -1.20 0.04 0.15 -0.04 1.41 0.37 1iyfA10 GLY 47 H -0.15 -0.06 -0.72 -0.55 8.43 6.95 1iyfA10 GLY 47 HA2 -0.06 -0.04 0.23 -0.51 4.01 3.62 1iyfA10 GLY 47 HA3 -0.09 0.11 0.48 -0.51 4.01 3.99 1iyfA10 LYS 48 H -0.09 0.60 -0.38 -0.55 8.42 8.00 1iyfA10 LYS 48 HA 0.15 0.08 0.79 -0.75 4.32 4.59 1iyfA10 LYS 48 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 1iyfA10 LYS 48 HB3 0.29 -0.03 -0.05 -0.04 1.79 1.95 1iyfA10 LYS 48 HG2 -0.22 0.02 -0.01 -0.04 1.46 1.21 1iyfA10 LYS 48 HG3 0.22 -0.02 -0.02 -0.04 1.46 1.60 1iyfA10 LYS 48 HD2 -0.08 -0.05 -0.00 -0.04 1.69 1.52 1iyfA10 LYS 48 HD3 -0.08 0.01 -0.11 -0.04 1.68 1.47 1iyfA10 LYS 48 HE2 -0.26 0.10 0.13 -0.04 2.99 2.92 1iyfA10 LYS 48 HE3 -0.19 -0.08 -0.02 -0.04 2.99 2.66 1iyfA10 GLU 49 H 0.15 0.18 0.14 -0.55 8.60 8.53 1iyfA10 GLU 49 HA 0.11 0.01 0.45 -0.75 4.29 4.10 1iyfA10 GLU 49 HB2 0.08 0.04 0.12 -0.04 2.09 2.29 1iyfA10 GLU 49 HB3 0.08 -0.01 0.05 -0.04 1.99 2.07 1iyfA10 GLU 49 HG2 0.05 0.01 -0.05 -0.04 2.34 2.32 1iyfA10 GLU 49 HG3 0.07 0.04 0.06 -0.04 2.34 2.47 1iyfA10 LEU 50 H 0.11 0.40 0.39 -0.55 8.37 8.72 1iyfA10 LEU 50 HA 0.13 -0.04 0.25 -0.75 4.35 3.92 1iyfA10 LEU 50 HB2 0.06 -0.08 -0.04 -0.04 1.64 1.54 1iyfA10 LEU 50 HB3 0.07 0.25 0.12 -0.04 1.64 2.04 1iyfA10 LEU 50 HG 0.04 -0.09 0.13 -0.04 1.64 1.68 1iyfA10 LEU 50 HD13 0.02 -0.04 0.13 -0.04 0.93 1.01 1iyfA10 LEU 50 HD23 0.06 0.07 -0.02 -0.04 0.89 0.96 1iyfA10 ARG 51 H 0.16 0.12 0.00 -0.55 8.46 8.19 1iyfA10 ARG 51 HA 0.12 0.23 1.01 -0.75 4.34 4.95 1iyfA10 ARG 51 HB2 0.38 0.27 -0.02 -0.04 1.90 2.50 1iyfA10 ARG 51 HB3 0.36 -0.48 0.12 -0.04 1.80 1.76 1iyfA10 ARG 51 HG2 0.17 0.03 -0.01 -0.04 1.67 1.82 1iyfA10 ARG 51 HG3 0.11 -0.06 0.11 -0.04 1.67 1.79 1iyfA10 ARG 51 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.17 1iyfA10 ARG 51 HD3 0.14 0.31 -0.34 -0.04 3.22 3.29 1iyfA10 ASN 52 H 0.10 0.31 0.13 -0.55 8.53 8.53 1iyfA10 ASN 52 HA 0.08 -0.06 0.39 -0.75 4.76 4.42 1iyfA10 ASN 52 HB2 0.08 0.05 0.09 -0.04 2.88 3.06 1iyfA10 ASN 52 HB3 0.09 0.02 0.20 -0.04 2.79 3.06 1iyfA10 ASN 52 HD21 0.07 0.03 -0.14 -0.04 7.03 6.95 1iyfA10 ASN 52 HD22 0.07 0.08 -0.03 -0.04 7.74 7.82 1iyfA10 ASP 53 H 0.14 0.03 -0.23 -0.55 8.40 7.79 1iyfA10 ASP 53 HA 0.07 0.12 0.89 -0.75 4.63 4.96 1iyfA10 ASP 53 HB2 0.10 -0.06 -0.02 -0.04 2.71 2.68 1iyfA10 ASP 53 HB3 0.12 0.14 -0.08 -0.04 2.70 2.84 1iyfA10 TRP 54 H 0.28 -0.19 -0.18 -0.55 7.97 7.33 1iyfA10 TRP 54 HA 0.03 0.36 0.69 -0.75 4.62 4.95 1iyfA10 TRP 54 HB2 0.03 -0.06 0.00 -0.04 3.23 3.16 1iyfA10 TRP 54 HB3 0.04 -0.01 -0.04 -0.04 3.23 3.18 1iyfA10 TRP 54 HD1 0.02 0.01 -0.01 -0.04 7.22 7.20 1iyfA10 TRP 54 HE1 0.02 0.01 0.01 -0.04 10.20 10.20 1iyfA10 TRP 54 HE3 0.04 -0.01 -0.25 -0.04 7.59 7.32 1iyfA10 TRP 54 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 1iyfA10 TRP 54 HZ3 0.02 -0.03 -0.03 -0.04 7.13 7.04 1iyfA10 TRP 54 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1iyfA10 THR 55 H 0.23 0.14 0.03 -0.55 8.28 8.13 1iyfA10 THR 55 HA 0.06 0.31 0.85 -0.75 4.39 4.85 1iyfA10 THR 55 HB 0.25 -0.22 0.05 -0.04 4.32 4.35 1iyfA10 THR 55 HG23 0.23 0.03 -0.32 -0.04 1.22 1.11 1iyfA10 VAL 56 H 0.08 0.25 -0.23 -0.55 8.24 7.79 1iyfA10 VAL 56 HA -0.09 0.08 0.20 -0.75 4.13 3.56 1iyfA10 VAL 56 HB -0.03 -0.13 -0.09 -0.04 2.12 1.82 1iyfA10 VAL 56 HG13 0.06 0.05 -0.46 -0.04 0.97 0.58 1iyfA10 VAL 56 HG23 0.02 0.14 -0.01 -0.04 0.95 1.06 1iyfA10 GLN 57 H -0.06 0.13 0.05 -0.55 8.47 8.05 1iyfA10 GLN 57 HA -0.11 0.11 0.46 -0.75 4.36 4.07 1iyfA10 GLN 57 HB2 -0.04 0.13 -0.00 -0.04 2.15 2.19 1iyfA10 GLN 57 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 1iyfA10 GLN 57 HG2 -0.03 -0.08 0.10 -0.04 2.40 2.35 1iyfA10 GLN 57 HG3 -0.02 -0.08 0.10 -0.04 2.39 2.35 1iyfA10 GLN 57 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 1iyfA10 GLN 57 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.67 1iyfA10 ASN 58 H -0.01 -0.01 -0.13 -0.55 8.53 7.82 1iyfA10 ASN 58 HA -0.01 0.13 0.37 -0.75 4.76 4.50 1iyfA10 ASN 58 HB2 0.03 -0.09 0.20 -0.04 2.88 2.97 1iyfA10 ASN 58 HB3 0.04 0.28 0.22 -0.04 2.79 3.30 1iyfA10 ASN 58 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1iyfA10 ASN 58 HD22 0.00 -0.12 -0.01 -0.04 7.74 7.57 1iyfA10 CYS 59 H -0.04 -0.16 -1.78 -0.55 8.50 5.97 1iyfA10 CYS 59 HA -0.18 0.22 0.50 -0.75 4.58 4.38 1iyfA10 CYS 59 HB2 -0.05 -0.42 -1.89 -0.04 2.97 0.57 1iyfA10 CYS 59 HB3 -0.02 0.47 -0.82 -0.04 2.97 2.56 1iyfA10 ASP 60 H -0.03 0.34 -0.20 -0.55 8.40 7.97 1iyfA10 ASP 60 HA -0.03 0.11 0.40 -0.75 4.63 4.35 1iyfA10 ASP 60 HB2 -0.08 0.13 -0.33 -0.04 2.71 2.39 1iyfA10 ASP 60 HB3 0.05 -0.06 0.13 -0.04 2.70 2.77 1iyfA10 LEU 61 H -0.05 0.29 0.14 -0.55 8.37 8.19 1iyfA10 LEU 61 HA -0.08 0.18 0.99 -0.75 4.35 4.69 1iyfA10 LEU 61 HB2 -0.13 -0.05 0.04 -0.04 1.64 1.46 1iyfA10 LEU 61 HB3 -0.18 0.05 -0.03 -0.04 1.64 1.44 1iyfA10 LEU 61 HG -0.27 -0.22 -1.02 -0.04 1.64 0.09 1iyfA10 LEU 61 HD13 -0.71 -0.04 -0.12 -0.04 0.93 0.02 1iyfA10 LEU 61 HD23 -0.53 -0.00 -0.39 -0.04 0.89 -0.07 1iyfA10 ASP 62 H -0.04 0.11 0.08 -0.55 8.40 8.00 1iyfA10 ASP 62 HA -0.02 0.25 0.83 -0.75 4.63 4.94 1iyfA10 ASP 62 HB2 0.01 0.07 -0.09 -0.04 2.71 2.66 1iyfA10 ASP 62 HB3 0.01 -0.00 -0.11 -0.04 2.70 2.55 1iyfA10 GLN 63 H -0.00 0.19 0.12 -0.55 8.47 8.23 1iyfA10 GLN 63 HA -0.01 0.02 0.41 -0.75 4.36 4.03 1iyfA10 GLN 63 HB2 0.01 0.04 0.07 -0.04 2.15 2.23 1iyfA10 GLN 63 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1iyfA10 GLN 63 HG2 -0.00 -0.02 0.08 -0.04 2.40 2.42 1iyfA10 GLN 63 HG3 0.00 0.01 0.12 -0.04 2.39 2.48 1iyfA10 GLN 63 HE21 -0.00 -0.00 0.03 -0.04 6.97 6.96 1iyfA10 GLN 63 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1iyfA10 GLN 64 H 0.01 0.03 -0.25 -0.55 8.47 7.71 1iyfA10 GLN 64 HA 0.06 0.52 1.09 -0.75 4.36 5.29 1iyfA10 GLN 64 HB2 0.02 -0.09 0.11 -0.04 2.15 2.15 1iyfA10 GLN 64 HB3 0.02 0.00 0.16 -0.04 2.02 2.16 1iyfA10 GLN 64 HG2 0.12 0.15 0.06 -0.04 2.40 2.69 1iyfA10 GLN 64 HG3 0.06 -0.05 -0.05 -0.04 2.39 2.31 1iyfA10 GLN 64 HE21 0.25 0.07 -0.06 -0.04 6.97 7.19 1iyfA10 GLN 64 HE22 0.09 -0.02 -0.04 -0.04 7.69 7.69 1iyfA10 SER 65 H 0.03 0.42 0.06 -0.55 8.46 8.43 1iyfA10 SER 65 HA 0.08 0.20 0.89 -0.75 4.49 4.90 1iyfA10 SER 65 HB2 -0.12 -0.05 -0.06 -0.04 3.95 3.68 1iyfA10 SER 65 HB3 -0.04 -0.02 0.14 -0.04 3.93 3.97 1iyfA10 ILE 66 H 0.33 0.22 0.21 -0.55 8.25 8.47 1iyfA10 ILE 66 HA 0.18 0.08 1.12 -0.75 4.18 4.80 1iyfA10 ILE 66 HB 0.06 0.08 0.07 -0.04 1.89 2.06 1iyfA10 ILE 66 HG12 0.04 -0.06 -0.01 -0.04 1.49 1.42 1iyfA10 ILE 66 HG13 -0.02 0.06 0.02 -0.04 1.21 1.23 1iyfA10 ILE 66 HG23 -0.12 0.04 -0.15 -0.04 0.93 0.66 1iyfA10 ILE 66 HD13 0.07 -0.01 0.20 -0.04 0.88 1.09 1iyfA10 VAL 67 H 0.19 0.57 0.26 -0.55 8.24 8.71 1iyfA10 VAL 67 HA 0.52 -0.09 1.14 -0.75 4.13 4.94 1iyfA10 VAL 67 HB 0.11 0.07 0.01 -0.04 2.12 2.26 1iyfA10 VAL 67 HG13 0.19 -0.01 -0.36 -0.04 0.97 0.75 1iyfA10 VAL 67 HG23 -0.02 -0.10 -0.22 -0.04 0.95 0.57 1iyfA10 HIS 68 H 0.23 -0.06 0.19 -0.55 8.41 8.22 1iyfA10 HIS 68 HA 0.06 0.08 0.75 -0.75 4.63 4.77 1iyfA10 HIS 68 HB2 0.00 -0.13 -0.05 -0.04 3.26 3.04 1iyfA10 HIS 68 HB3 0.02 -0.05 -0.07 -0.04 3.20 3.07 1iyfA10 HIS 68 HD2 -0.01 -0.04 -0.21 -0.04 6.97 6.67 1iyfA10 HIS 68 HE1 -0.01 0.06 -0.14 -0.04 7.75 7.62 1iyfA10 ILE 69 H -0.05 0.51 0.38 -0.55 8.25 8.54 1iyfA10 ILE 69 HA 0.05 -0.22 1.04 -0.75 4.18 4.29 1iyfA10 ILE 69 HB 0.03 0.15 0.06 -0.04 1.89 2.09 1iyfA10 ILE 69 HG12 0.02 0.05 -0.08 -0.04 1.49 1.43 1iyfA10 ILE 69 HG13 0.06 -0.02 -0.32 -0.04 1.21 0.89 1iyfA10 ILE 69 HG23 0.05 -0.08 -0.13 -0.04 0.93 0.72 1iyfA10 ILE 69 HD13 -0.00 0.01 0.03 -0.04 0.88 0.87 1iyfA10 VAL 70 H 0.07 0.24 0.30 -0.55 8.24 8.31 1iyfA10 VAL 70 HA 0.42 0.11 0.89 -0.75 4.13 4.80 1iyfA10 VAL 70 HB 0.07 0.13 0.32 -0.04 2.12 2.60 1iyfA10 VAL 70 HG13 0.05 -0.04 0.06 -0.04 0.97 1.01 1iyfA10 VAL 70 HG23 -0.06 -0.03 -0.28 -0.04 0.95 0.55 1iyfA10 GLN 71 H 0.13 0.26 -0.26 -0.55 8.47 8.06 1iyfA10 GLN 71 HA 0.02 0.02 0.74 -0.75 4.36 4.39 1iyfA10 GLN 71 HB2 0.02 -0.08 -0.17 -0.04 2.15 1.89 1iyfA10 GLN 71 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1iyfA10 GLN 71 HG2 -0.01 0.26 0.11 -0.04 2.40 2.71 1iyfA10 GLN 71 HG3 -0.04 -0.15 -0.26 -0.04 2.39 1.90 1iyfA10 GLN 71 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1iyfA10 GLN 71 HE22 -0.01 0.12 -0.25 -0.04 7.69 7.50 1iyfA10 ARG 72 H 0.06 0.21 -0.19 -0.55 8.46 7.98 1iyfA10 ARG 72 HA -0.18 0.26 0.80 -0.75 4.34 4.47 1iyfA10 ARG 72 HB2 0.03 -0.11 -0.04 -0.04 1.90 1.74 1iyfA10 ARG 72 HB3 -0.19 0.14 -0.03 -0.04 1.80 1.68 1iyfA10 ARG 72 HG2 -0.43 0.23 -0.19 -0.04 1.67 1.25 1iyfA10 ARG 72 HG3 -1.41 -0.15 -0.26 -0.04 1.67 -0.19 1iyfA10 ARG 72 HD2 -0.86 -0.07 -0.06 -0.04 3.22 2.19 1iyfA10 ARG 72 HD3 -0.41 0.11 -0.03 -0.04 3.22 2.85 1iyfA10 PRO 73 HA -0.76 0.01 0.36 -0.51 4.44 3.54 1iyfA10 PRO 73 HB2 -0.35 0.06 -0.10 -0.04 2.28 1.85 1iyfA10 PRO 73 HB3 -0.45 -0.00 0.09 -0.04 2.02 1.61 1iyfA10 PRO 73 HG2 -0.16 0.05 0.01 -0.04 2.03 1.89 1iyfA10 PRO 73 HG3 -0.18 0.08 0.08 -0.04 2.03 1.96 1iyfA10 PRO 73 HD2 -0.18 0.19 0.21 -0.04 3.68 3.85 1iyfA10 PRO 73 HD3 -0.20 0.10 0.15 -0.04 3.65 3.66 1iyfA10 TRP 74 H -1.30 0.11 0.11 -0.55 7.97 6.34 1iyfA10 TRP 74 HA 0.04 0.16 0.75 -0.75 4.62 4.82 1iyfA10 TRP 74 HB2 0.02 -0.02 -0.00 -0.04 3.23 3.19 1iyfA10 TRP 74 HB3 0.03 0.04 0.03 -0.04 3.23 3.28 1iyfA10 TRP 74 HD1 0.03 0.04 -0.02 -0.04 7.22 7.22 1iyfA10 TRP 74 HE1 0.01 0.05 -0.02 -0.04 10.20 10.21 1iyfA10 TRP 74 HE3 0.01 -0.01 0.16 -0.04 7.59 7.71 1iyfA10 TRP 74 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 1iyfA10 TRP 74 HZ3 0.01 0.00 0.04 -0.04 7.13 7.14 1iyfA10 TRP 74 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1iyfA10 ARG 75 H 0.15 0.24 0.09 -0.55 8.46 8.39 1iyfA10 ARG 75 HA 0.13 0.08 0.69 -0.75 4.34 4.49 1iyfA10 ARG 75 HB2 0.06 0.03 0.09 -0.04 1.90 2.04 1iyfA10 ARG 75 HB3 0.07 0.02 0.07 -0.04 1.80 1.92 1iyfA10 ARG 75 HG2 0.05 0.00 0.00 -0.04 1.67 1.69 1iyfA10 ARG 75 HG3 0.02 0.00 -0.06 -0.04 1.67 1.59 1iyfA10 ARG 75 HD2 0.01 0.00 -0.02 -0.04 3.22 3.18 1iyfA10 ARG 75 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1iyfA10 LYS 76 H 0.14 0.17 0.07 -0.55 8.42 8.25 1iyfA10 LYS 76 HA 0.08 0.08 0.13 -0.75 4.32 3.86 1iyfA10 LYS 76 HB2 0.07 0.00 0.10 -0.04 1.87 2.01 1iyfA10 LYS 76 HB3 0.04 0.02 0.06 -0.04 1.79 1.87 1iyfA10 LYS 76 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 1iyfA10 LYS 76 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 1iyfA10 LYS 76 HD2 0.14 0.02 0.07 -0.04 1.69 1.88 1iyfA10 LYS 76 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 1iyfA10 LYS 76 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1iyfA10 LYS 76 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87