============================================================================= 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 6.445 -8.982 -5.922 -99.200 -91.000 PHE 7 1.000 6.084 1.596 -1.857 -99.200 -91.000 HIS 11 0.900 10.868 1.639 -3.922 -99.200 -91.000 PHE 13 1.000 9.304 -3.513 1.103 -99.200 -91.000 PHE 24 1.000 -11.180 -1.802 9.324 -99.200 -91.000 PHE 45 1.000 -4.972 -7.911 -7.115 -99.200 -91.000 TRP 54 1.040 -16.049 -6.916 -7.695 -99.200 -91.000 TRP6 54 1.020 -14.890 -5.355 -9.031 -99.200 -91.000 HIS 68 0.900 -0.238 -1.497 -9.535 -99.200 -91.000 TRP 74 1.040 1.044 15.372 -2.322 -99.200 -91.000 TRP6 74 1.020 -0.169 17.311 -2.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iyfA4 MET 1 H 0.00 0.00 0.05 -0.55 8.47 7.97 1iyfA4 MET 1 HA -0.00 -0.00 0.22 -0.75 4.52 3.98 1iyfA4 MET 1 HB2 -0.01 -0.24 -0.03 -0.04 2.15 1.82 1iyfA4 MET 1 HB3 -0.02 -0.02 -0.05 -0.04 2.03 1.89 1iyfA4 MET 1 HG2 -0.01 -0.07 0.02 -0.04 2.63 2.53 1iyfA4 MET 1 HG3 -0.01 0.05 0.02 -0.04 2.56 2.58 1iyfA4 MET 1 HE3 0.00 -0.04 0.12 -0.04 2.10 2.14 1iyfA4 ILE 2 H 0.02 0.60 0.20 -0.55 8.25 8.52 1iyfA4 ILE 2 HA 0.02 -0.12 1.20 -0.75 4.18 4.53 1iyfA4 ILE 2 HB 0.05 0.06 0.02 -0.04 1.89 1.98 1iyfA4 ILE 2 HG12 0.03 0.03 0.11 -0.04 1.49 1.62 1iyfA4 ILE 2 HG13 0.08 -0.08 0.34 -0.04 1.21 1.52 1iyfA4 ILE 2 HG23 0.01 0.02 -0.19 -0.04 0.93 0.74 1iyfA4 ILE 2 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.81 1iyfA4 VAL 3 H 0.05 0.31 0.36 -0.55 8.24 8.41 1iyfA4 VAL 3 HA 0.19 0.44 1.18 -0.75 4.13 5.18 1iyfA4 VAL 3 HB 0.05 0.10 0.11 -0.04 2.12 2.34 1iyfA4 VAL 3 HG13 0.07 0.03 -0.25 -0.04 0.97 0.78 1iyfA4 VAL 3 HG23 -0.04 -0.05 -0.29 -0.04 0.95 0.53 1iyfA4 PHE 4 H 0.40 0.47 0.45 -0.55 8.34 9.11 1iyfA4 PHE 4 HA 0.05 0.09 0.83 -0.75 4.62 4.84 1iyfA4 PHE 4 HB2 0.02 -0.08 0.24 -0.04 3.15 3.28 1iyfA4 PHE 4 HB3 0.02 0.02 -0.12 -0.04 3.06 2.95 1iyfA4 PHE 4 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1iyfA4 PHE 4 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 1iyfA4 PHE 4 HZ -0.02 0.01 -0.05 -0.04 7.32 7.22 1iyfA4 VAL 5 H 0.15 0.88 0.33 -0.55 8.24 9.05 1iyfA4 VAL 5 HA 0.18 0.26 1.10 -0.75 4.13 4.91 1iyfA4 VAL 5 HB 0.16 -0.06 0.02 -0.04 2.12 2.20 1iyfA4 VAL 5 HG13 0.23 0.02 0.15 -0.04 0.97 1.33 1iyfA4 VAL 5 HG23 0.33 -0.01 -0.18 -0.04 0.95 1.04 1iyfA4 ARG 6 H 0.17 0.44 0.46 -0.55 8.46 8.98 1iyfA4 ARG 6 HA -0.31 0.23 1.09 -0.75 4.34 4.59 1iyfA4 ARG 6 HB2 0.27 -0.13 0.15 -0.04 1.90 2.14 1iyfA4 ARG 6 HB3 0.02 0.18 0.18 -0.04 1.80 2.14 1iyfA4 ARG 6 HG2 0.19 0.19 -0.03 -0.04 1.67 1.98 1iyfA4 ARG 6 HG3 0.33 -0.03 -0.07 -0.04 1.67 1.85 1iyfA4 ARG 6 HD2 0.02 0.18 0.02 -0.04 3.22 3.40 1iyfA4 ARG 6 HD3 0.14 -0.14 -0.51 -0.04 3.22 2.67 1iyfA4 PHE 7 H -0.62 0.39 0.33 -0.55 8.34 7.89 1iyfA4 PHE 7 HA 0.04 0.42 0.97 -0.75 4.62 5.30 1iyfA4 PHE 7 HB2 0.03 -0.00 -0.13 -0.04 3.15 3.00 1iyfA4 PHE 7 HB3 0.01 -0.02 0.01 -0.04 3.06 3.01 1iyfA4 PHE 7 HD2 -0.01 -0.03 -0.32 -0.04 7.28 6.89 1iyfA4 PHE 7 HE2 -0.34 0.01 -0.12 -0.04 7.38 6.90 1iyfA4 PHE 7 HZ -0.12 0.01 -0.12 -0.04 7.32 7.05 1iyfA4 ASN 8 H 0.15 0.11 0.15 -0.55 8.53 8.40 1iyfA4 ASN 8 HA 0.02 0.06 0.41 -0.75 4.76 4.50 1iyfA4 ASN 8 HB2 0.04 -0.03 0.20 -0.04 2.88 3.04 1iyfA4 ASN 8 HB3 0.03 0.02 0.25 -0.04 2.79 3.05 1iyfA4 ASN 8 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1iyfA4 ASN 8 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.62 1iyfA4 SER 9 H 0.05 1.06 0.61 -0.55 8.46 9.63 1iyfA4 SER 9 HA 0.06 0.03 0.40 -0.75 4.49 4.23 1iyfA4 SER 9 HB2 0.15 0.10 -0.42 -0.04 3.95 3.75 1iyfA4 SER 9 HB3 0.21 -0.01 -0.25 -0.04 3.93 3.84 1iyfA4 SER 10 H 0.05 0.15 0.07 -0.55 8.46 8.19 1iyfA4 SER 10 HA 0.00 0.09 0.54 -0.75 4.49 4.37 1iyfA4 SER 10 HB2 0.02 -0.02 0.21 -0.04 3.95 4.12 1iyfA4 SER 10 HB3 -0.00 0.02 0.22 -0.04 3.93 4.12 1iyfA4 HIS 11 H 0.00 0.73 0.33 -0.55 8.41 8.93 1iyfA4 HIS 11 HA -0.04 0.07 0.62 -0.75 4.63 4.53 1iyfA4 HIS 11 HB2 0.07 -0.02 -0.45 -0.04 3.26 2.81 1iyfA4 HIS 11 HB3 -0.22 -0.03 -0.09 -0.04 3.20 2.81 1iyfA4 HIS 11 HD2 0.04 0.05 -0.08 -0.04 6.97 6.93 1iyfA4 HIS 11 HE1 0.16 -0.02 -0.01 -0.04 7.75 7.84 1iyfA4 GLY 12 H 0.13 0.22 0.16 -0.55 8.43 8.40 1iyfA4 GLY 12 HA2 -0.15 0.19 0.97 -0.51 4.01 4.51 1iyfA4 GLY 12 HA3 0.08 -0.03 0.23 -0.51 4.01 3.78 1iyfA4 PHE 13 H 0.09 0.69 0.17 -0.55 8.34 8.73 1iyfA4 PHE 13 HA 0.02 0.23 1.03 -0.75 4.62 5.15 1iyfA4 PHE 13 HB2 0.35 -0.01 -0.02 -0.04 3.15 3.43 1iyfA4 PHE 13 HB3 0.17 -0.05 0.18 -0.04 3.06 3.32 1iyfA4 PHE 13 HD2 0.10 -0.06 -0.12 -0.04 7.28 7.16 1iyfA4 PHE 13 HE2 0.03 -0.05 0.00 -0.04 7.38 7.33 1iyfA4 PHE 13 HZ 0.01 -0.05 0.02 -0.04 7.32 7.27 1iyfA4 PRO 14 HA -1.00 -0.05 0.48 -0.51 4.44 3.35 1iyfA4 PRO 14 HB2 -0.73 0.03 -0.04 -0.04 2.28 1.50 1iyfA4 PRO 14 HB3 -2.36 -0.01 0.03 -0.04 2.02 -0.35 1iyfA4 PRO 14 HG2 -0.52 0.04 0.15 -0.04 2.03 1.66 1iyfA4 PRO 14 HG3 -0.42 0.03 0.07 -0.04 2.03 1.67 1iyfA4 PRO 14 HD2 -0.65 0.14 0.26 -0.04 3.68 3.39 1iyfA4 PRO 14 HD3 -0.32 0.15 0.02 -0.04 3.65 3.47 1iyfA4 VAL 15 H -0.14 0.64 0.43 -0.55 8.24 8.61 1iyfA4 VAL 15 HA -0.02 0.18 0.99 -0.75 4.13 4.52 1iyfA4 VAL 15 HB 0.07 -0.04 0.01 -0.04 2.12 2.13 1iyfA4 VAL 15 HG13 0.21 0.05 -0.11 -0.04 0.97 1.07 1iyfA4 VAL 15 HG23 0.06 -0.11 0.03 -0.04 0.95 0.89 1iyfA4 GLU 16 H -0.00 0.20 0.12 -0.55 8.60 8.37 1iyfA4 GLU 16 HA 0.00 0.04 0.93 -0.75 4.29 4.51 1iyfA4 GLU 16 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.13 1iyfA4 GLU 16 HB3 0.00 -0.01 0.27 -0.04 1.99 2.21 1iyfA4 GLU 16 HG2 0.01 0.19 -0.03 -0.04 2.34 2.46 1iyfA4 GLU 16 HG3 0.00 -0.04 0.00 -0.04 2.34 2.27 1iyfA4 VAL 17 H 0.02 0.08 0.02 -0.55 8.24 7.81 1iyfA4 VAL 17 HA 0.01 0.11 0.35 -0.75 4.13 3.84 1iyfA4 VAL 17 HB 0.01 0.10 0.21 -0.04 2.12 2.41 1iyfA4 VAL 17 HG13 0.03 0.02 -0.44 -0.04 0.97 0.54 1iyfA4 VAL 17 HG23 0.02 -0.06 -0.22 -0.04 0.95 0.64 1iyfA4 ASP 18 H -0.01 0.16 0.02 -0.55 8.40 8.02 1iyfA4 ASP 18 HA -0.05 0.03 0.35 -0.75 4.63 4.20 1iyfA4 ASP 18 HB2 -0.07 -0.20 -0.01 -0.04 2.71 2.39 1iyfA4 ASP 18 HB3 -0.06 0.09 0.05 -0.04 2.70 2.73 1iyfA4 SER 19 H -0.05 0.13 0.13 -0.55 8.46 8.13 1iyfA4 SER 19 HA 0.03 0.23 0.53 -0.75 4.49 4.53 1iyfA4 SER 19 HB2 0.05 -0.05 -0.04 -0.04 3.95 3.87 1iyfA4 SER 19 HB3 0.08 0.00 -0.17 -0.04 3.93 3.81 1iyfA4 ASP 20 H -0.13 -0.01 -0.14 -0.55 8.40 7.57 1iyfA4 ASP 20 HA 0.06 0.23 0.51 -0.75 4.63 4.68 1iyfA4 ASP 20 HB2 0.01 -0.04 -0.43 -0.04 2.71 2.20 1iyfA4 ASP 20 HB3 0.15 0.03 -0.19 -0.04 2.70 2.65 1iyfA4 THR 21 H -0.04 -0.04 -0.38 -0.55 8.28 7.27 1iyfA4 THR 21 HA 0.00 -0.10 0.28 -0.75 4.39 3.82 1iyfA4 THR 21 HB -0.01 -0.06 0.06 -0.04 4.32 4.27 1iyfA4 THR 21 HG23 0.01 -0.01 -0.34 -0.04 1.22 0.84 1iyfA4 SER 22 H 0.05 0.13 0.18 -0.55 8.46 8.27 1iyfA4 SER 22 HA 0.09 -0.03 0.36 -0.75 4.49 4.15 1iyfA4 SER 22 HB2 0.09 0.09 0.20 -0.04 3.95 4.28 1iyfA4 SER 22 HB3 0.09 0.02 0.12 -0.04 3.93 4.11 1iyfA4 ILE 23 H 0.09 0.11 0.11 -0.55 8.25 8.01 1iyfA4 ILE 23 HA 0.02 0.12 0.34 -0.75 4.18 3.90 1iyfA4 ILE 23 HB 0.02 0.06 0.15 -0.04 1.89 2.08 1iyfA4 ILE 23 HG12 -0.21 0.02 -0.11 -0.04 1.49 1.14 1iyfA4 ILE 23 HG13 -0.05 -0.02 0.11 -0.04 1.21 1.21 1iyfA4 ILE 23 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.84 1iyfA4 ILE 23 HD13 -0.07 0.03 0.05 -0.04 0.88 0.85 1iyfA4 PHE 24 H 0.28 -0.03 -0.43 -0.55 8.34 7.61 1iyfA4 PHE 24 HA 0.01 0.12 0.39 -0.75 4.62 4.39 1iyfA4 PHE 24 HB2 0.01 -0.10 0.02 -0.04 3.15 3.04 1iyfA4 PHE 24 HB3 0.01 0.07 -0.08 -0.04 3.06 3.02 1iyfA4 PHE 24 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.20 1iyfA4 PHE 24 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1iyfA4 PHE 24 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1iyfA4 GLN 25 H 0.17 -0.03 -0.25 -0.55 8.47 7.81 1iyfA4 GLN 25 HA 0.08 0.05 0.35 -0.75 4.36 4.09 1iyfA4 GLN 25 HB2 0.05 0.01 -0.33 -0.04 2.15 1.84 1iyfA4 GLN 25 HB3 0.04 0.02 -0.07 -0.04 2.02 1.96 1iyfA4 GLN 25 HG2 0.10 -0.12 -0.03 -0.04 2.40 2.31 1iyfA4 GLN 25 HG3 0.04 -0.05 -0.02 -0.04 2.39 2.32 1iyfA4 GLN 25 HE21 0.05 -0.07 -0.03 -0.04 6.97 6.88 1iyfA4 GLN 25 HE22 0.02 0.07 -0.06 -0.04 7.69 7.67 1iyfA4 LEU 26 H 0.06 0.94 -0.25 -0.55 8.37 8.57 1iyfA4 LEU 26 HA 0.04 0.00 0.23 -0.75 4.35 3.87 1iyfA4 LEU 26 HB2 0.05 -0.04 -0.04 -0.04 1.64 1.57 1iyfA4 LEU 26 HB3 0.04 -0.10 -0.43 -0.04 1.64 1.11 1iyfA4 LEU 26 HG 0.04 0.04 -0.13 -0.04 1.64 1.55 1iyfA4 LEU 26 HD13 0.02 0.04 -0.00 -0.04 0.93 0.95 1iyfA4 LEU 26 HD23 0.06 -0.10 -0.29 -0.04 0.89 0.52 1iyfA4 LYS 27 H 0.02 0.39 -0.20 -0.55 8.42 8.07 1iyfA4 LYS 27 HA 0.01 -0.09 0.35 -0.75 4.32 3.84 1iyfA4 LYS 27 HB2 -0.04 0.10 -0.18 -0.04 1.87 1.70 1iyfA4 LYS 27 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.80 1iyfA4 LYS 27 HG2 -0.16 -0.12 -0.03 -0.04 1.46 1.11 1iyfA4 LYS 27 HG3 -0.00 0.09 0.02 -0.04 1.46 1.53 1iyfA4 LYS 27 HD2 -0.01 0.09 -0.75 -0.04 1.69 0.99 1iyfA4 LYS 27 HD3 -0.06 -0.24 -0.56 -0.04 1.68 0.77 1iyfA4 LYS 27 HE2 0.08 0.20 0.06 -0.04 2.99 3.29 1iyfA4 LYS 27 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.87 1iyfA4 GLU 28 H 0.03 0.28 -0.65 -0.55 8.60 7.72 1iyfA4 GLU 28 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 1iyfA4 GLU 28 HB2 0.06 0.21 0.23 -0.04 2.09 2.54 1iyfA4 GLU 28 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 1iyfA4 GLU 28 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 1iyfA4 GLU 28 HG3 0.05 -0.06 -0.00 -0.04 2.34 2.28 1iyfA4 VAL 29 H 0.03 0.54 0.04 -0.55 8.24 8.30 1iyfA4 VAL 29 HA 0.02 -0.01 0.35 -0.75 4.13 3.75 1iyfA4 VAL 29 HB 0.04 0.09 0.11 -0.04 2.12 2.32 1iyfA4 VAL 29 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.73 1iyfA4 VAL 29 HG23 0.03 -0.02 -0.03 -0.04 0.95 0.88 1iyfA4 VAL 30 H 0.04 0.53 -0.09 -0.55 8.24 8.17 1iyfA4 VAL 30 HA 0.06 0.02 0.33 -0.75 4.13 3.78 1iyfA4 VAL 30 HB 0.09 -0.05 0.03 -0.04 2.12 2.15 1iyfA4 VAL 30 HG13 0.03 0.05 -0.03 -0.04 0.97 0.98 1iyfA4 VAL 30 HG23 0.07 -0.02 -0.28 -0.04 0.95 0.67 1iyfA4 ALA 31 H -0.00 0.29 0.02 -0.55 8.40 8.17 1iyfA4 ALA 31 HA -0.07 -0.13 0.24 -0.75 4.34 3.62 1iyfA4 ALA 31 HB3 -0.03 -0.09 0.04 -0.04 1.41 1.29 1iyfA4 LYS 32 H -0.02 0.38 -0.56 -0.55 8.42 7.66 1iyfA4 LYS 32 HA -0.04 0.07 0.53 -0.75 4.32 4.13 1iyfA4 LYS 32 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 1iyfA4 LYS 32 HB3 -0.01 0.05 0.20 -0.04 1.79 1.99 1iyfA4 LYS 32 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1iyfA4 LYS 32 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.35 1iyfA4 LYS 32 HD2 0.00 0.04 -0.02 -0.04 1.69 1.68 1iyfA4 LYS 32 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 1iyfA4 LYS 32 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1iyfA4 LYS 32 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1iyfA4 ARG 33 H -0.05 0.55 0.07 -0.55 8.46 8.49 1iyfA4 ARG 33 HA -0.12 0.05 0.66 -0.75 4.34 4.17 1iyfA4 ARG 33 HB2 -0.05 0.08 0.10 -0.04 1.90 1.99 1iyfA4 ARG 33 HB3 -0.12 -0.08 0.15 -0.04 1.80 1.71 1iyfA4 ARG 33 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1iyfA4 ARG 33 HG3 0.03 0.12 0.11 -0.04 1.67 1.89 1iyfA4 ARG 33 HD2 0.06 -0.06 0.02 -0.04 3.22 3.20 1iyfA4 ARG 33 HD3 0.15 -0.03 0.03 -0.04 3.22 3.32 1iyfA4 GLN 34 H -0.15 0.41 -0.38 -0.55 8.47 7.80 1iyfA4 GLN 34 HA -0.50 0.03 0.44 -0.75 4.36 3.58 1iyfA4 GLN 34 HB2 -0.17 -0.03 -0.37 -0.04 2.15 1.55 1iyfA4 GLN 34 HB3 -0.18 0.04 -0.12 -0.04 2.02 1.73 1iyfA4 GLN 34 HG2 -0.27 -0.02 -0.19 -0.04 2.40 1.88 1iyfA4 GLN 34 HG3 -0.71 0.03 0.02 -0.04 2.39 1.69 1iyfA4 GLN 34 HE21 -0.15 0.00 -0.19 -0.04 6.97 6.59 1iyfA4 GLN 34 HE22 0.20 -0.00 -0.19 -0.04 7.69 7.65 1iyfA4 GLY 35 H -0.19 0.27 -0.52 -0.55 8.43 7.45 1iyfA4 GLY 35 HA2 -0.13 0.02 0.30 -0.51 4.01 3.69 1iyfA4 GLY 35 HA3 -0.18 0.01 0.46 -0.51 4.01 3.79 1iyfA4 VAL 36 H -0.12 0.44 0.05 -0.55 8.24 8.06 1iyfA4 VAL 36 HA -0.07 0.05 0.65 -0.75 4.13 4.01 1iyfA4 VAL 36 HB -0.07 -0.11 0.15 -0.04 2.12 2.05 1iyfA4 VAL 36 HG13 -0.17 0.04 -0.54 -0.04 0.97 0.25 1iyfA4 VAL 36 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.73 1iyfA4 PRO 37 HA -0.03 0.10 0.34 -0.51 4.44 4.34 1iyfA4 PRO 37 HB2 -0.02 -0.42 0.21 -0.04 2.28 2.01 1iyfA4 PRO 37 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1iyfA4 PRO 37 HG2 -0.03 -0.04 -0.15 -0.04 2.03 1.77 1iyfA4 PRO 37 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 1iyfA4 PRO 37 HD2 -0.04 0.16 0.19 -0.04 3.68 3.95 1iyfA4 PRO 37 HD3 -0.03 0.11 0.16 -0.04 3.65 3.85 1iyfA4 ALA 38 H -0.02 -0.00 0.08 -0.55 8.40 7.91 1iyfA4 ALA 38 HA -0.02 0.36 0.73 -0.75 4.34 4.65 1iyfA4 ALA 38 HB3 -0.01 -0.03 0.00 -0.04 1.41 1.33 1iyfA4 ASP 39 H -0.04 0.06 0.03 -0.55 8.40 7.90 1iyfA4 ASP 39 HA -0.05 0.19 0.77 -0.75 4.63 4.78 1iyfA4 ASP 39 HB2 -0.14 -0.05 -0.03 -0.04 2.71 2.45 1iyfA4 ASP 39 HB3 -0.10 0.04 0.13 -0.04 2.70 2.73 1iyfA4 GLN 40 H -0.02 0.15 -0.38 -0.55 8.47 7.67 1iyfA4 GLN 40 HA -0.01 0.01 0.27 -0.75 4.36 3.87 1iyfA4 GLN 40 HB2 -0.01 -0.00 -0.02 -0.04 2.15 2.07 1iyfA4 GLN 40 HB3 -0.01 0.24 -0.17 -0.04 2.02 2.04 1iyfA4 GLN 40 HG2 0.01 0.02 -0.40 -0.04 2.40 1.99 1iyfA4 GLN 40 HG3 0.02 -0.15 -0.56 -0.04 2.39 1.66 1iyfA4 GLN 40 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 1iyfA4 GLN 40 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.61 1iyfA4 LEU 41 H 0.00 -0.12 -0.19 -0.55 8.37 7.52 1iyfA4 LEU 41 HA 0.00 0.19 0.74 -0.75 4.35 4.53 1iyfA4 LEU 41 HB2 0.01 -0.13 0.26 -0.04 1.64 1.74 1iyfA4 LEU 41 HB3 0.00 0.03 0.26 -0.04 1.64 1.89 1iyfA4 LEU 41 HG 0.03 -0.08 -0.28 -0.04 1.64 1.26 1iyfA4 LEU 41 HD13 0.02 -0.04 0.02 -0.04 0.93 0.88 1iyfA4 LEU 41 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 1iyfA4 ARG 42 H 0.01 0.72 0.39 -0.55 8.46 9.03 1iyfA4 ARG 42 HA 0.01 0.14 0.90 -0.75 4.34 4.64 1iyfA4 ARG 42 HB2 0.01 0.00 0.11 -0.04 1.90 1.99 1iyfA4 ARG 42 HB3 0.02 -0.02 -0.07 -0.04 1.80 1.70 1iyfA4 ARG 42 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 1iyfA4 ARG 42 HG3 -0.00 0.20 -0.22 -0.04 1.67 1.60 1iyfA4 ARG 42 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 1iyfA4 ARG 42 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.07 1iyfA4 VAL 43 H 0.03 0.20 0.09 -0.55 8.24 8.01 1iyfA4 VAL 43 HA 0.07 -0.21 0.85 -0.75 4.13 4.09 1iyfA4 VAL 43 HB 0.06 0.00 -0.01 -0.04 2.12 2.12 1iyfA4 VAL 43 HG13 0.08 0.02 -0.07 -0.04 0.97 0.96 1iyfA4 VAL 43 HG23 0.02 0.01 -0.16 -0.04 0.95 0.79 1iyfA4 ILE 44 H 0.12 0.34 0.40 -0.55 8.25 8.56 1iyfA4 ILE 44 HA 0.13 -0.03 0.93 -0.75 4.18 4.46 1iyfA4 ILE 44 HB 0.12 0.21 0.00 -0.04 1.89 2.18 1iyfA4 ILE 44 HG12 0.07 0.00 -0.18 -0.04 1.49 1.35 1iyfA4 ILE 44 HG13 0.08 0.04 -0.36 -0.04 1.21 0.93 1iyfA4 ILE 44 HG23 0.10 0.00 -0.51 -0.04 0.93 0.48 1iyfA4 ILE 44 HD13 0.05 0.02 -0.32 -0.04 0.88 0.60 1iyfA4 PHE 45 H 0.17 0.74 0.21 -0.55 8.34 8.91 1iyfA4 PHE 45 HA -0.01 -0.26 1.04 -0.75 4.62 4.64 1iyfA4 PHE 45 HB2 0.01 -0.07 -0.09 -0.04 3.15 2.96 1iyfA4 PHE 45 HB3 0.01 0.11 -0.02 -0.04 3.06 3.12 1iyfA4 PHE 45 HD2 -0.05 0.11 -0.00 -0.04 7.28 7.29 1iyfA4 PHE 45 HE2 -0.08 -0.07 0.06 -0.04 7.38 7.25 1iyfA4 PHE 45 HZ -0.07 0.10 0.12 -0.04 7.32 7.44 1iyfA4 ALA 46 H -0.94 0.35 0.33 -0.55 8.40 7.60 1iyfA4 ALA 46 HA -0.54 0.07 0.38 -0.75 4.34 3.50 1iyfA4 ALA 46 HB3 -1.22 0.03 0.15 -0.04 1.41 0.33 1iyfA4 GLY 47 H -0.07 -0.06 -0.72 -0.55 8.43 7.03 1iyfA4 GLY 47 HA2 0.05 -0.04 0.24 -0.51 4.01 3.75 1iyfA4 GLY 47 HA3 -0.02 0.11 0.51 -0.51 4.01 4.11 1iyfA4 LYS 48 H -0.09 0.65 -0.32 -0.55 8.42 8.11 1iyfA4 LYS 48 HA 0.18 0.08 0.74 -0.75 4.32 4.57 1iyfA4 LYS 48 HB2 0.09 -0.04 0.10 -0.04 1.87 1.98 1iyfA4 LYS 48 HB3 0.28 -0.03 -0.02 -0.04 1.79 1.98 1iyfA4 LYS 48 HG2 -0.08 -0.02 -0.02 -0.04 1.46 1.30 1iyfA4 LYS 48 HG3 -0.08 0.09 -0.07 -0.04 1.46 1.36 1iyfA4 LYS 48 HD2 -0.18 -0.02 0.05 -0.04 1.69 1.50 1iyfA4 LYS 48 HD3 -0.40 0.01 0.01 -0.04 1.68 1.26 1iyfA4 LYS 48 HE2 -0.29 0.30 0.08 -0.04 2.99 3.04 1iyfA4 LYS 48 HE3 -0.35 -0.10 -0.09 -0.04 2.99 2.41 1iyfA4 GLU 49 H 0.16 0.19 0.15 -0.55 8.60 8.56 1iyfA4 GLU 49 HA 0.11 0.01 0.46 -0.75 4.29 4.11 1iyfA4 GLU 49 HB2 0.07 0.05 0.10 -0.04 2.09 2.27 1iyfA4 GLU 49 HB3 0.08 -0.02 0.07 -0.04 1.99 2.08 1iyfA4 GLU 49 HG2 0.06 0.06 -0.13 -0.04 2.34 2.29 1iyfA4 GLU 49 HG3 0.05 0.01 -0.04 -0.04 2.34 2.32 1iyfA4 LEU 50 H 0.11 0.45 0.41 -0.55 8.37 8.79 1iyfA4 LEU 50 HA 0.12 -0.00 0.25 -0.75 4.35 3.96 1iyfA4 LEU 50 HB2 0.06 -0.16 0.11 -0.04 1.64 1.60 1iyfA4 LEU 50 HB3 0.07 0.07 0.14 -0.04 1.64 1.88 1iyfA4 LEU 50 HG 0.06 0.15 0.16 -0.04 1.64 1.97 1iyfA4 LEU 50 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1iyfA4 LEU 50 HD23 0.01 -0.03 0.15 -0.04 0.89 0.98 1iyfA4 ARG 51 H 0.17 0.14 -0.07 -0.55 8.46 8.14 1iyfA4 ARG 51 HA 0.13 0.22 1.05 -0.75 4.34 4.98 1iyfA4 ARG 51 HB2 0.38 0.23 -0.03 -0.04 1.90 2.44 1iyfA4 ARG 51 HB3 0.37 -0.50 0.07 -0.04 1.80 1.70 1iyfA4 ARG 51 HG2 0.27 0.06 -0.04 -0.04 1.67 1.93 1iyfA4 ARG 51 HG3 0.14 -0.10 0.08 -0.04 1.67 1.75 1iyfA4 ARG 51 HD2 0.04 -0.04 0.01 -0.04 3.22 3.18 1iyfA4 ARG 51 HD3 0.13 0.23 -0.40 -0.04 3.22 3.14 1iyfA4 ASN 52 H 0.11 0.31 0.16 -0.55 8.53 8.56 1iyfA4 ASN 52 HA 0.09 -0.04 0.39 -0.75 4.76 4.44 1iyfA4 ASN 52 HB2 0.07 0.07 0.05 -0.04 2.88 3.03 1iyfA4 ASN 52 HB3 0.09 -0.01 0.20 -0.04 2.79 3.03 1iyfA4 ASN 52 HD21 0.08 0.02 0.12 -0.04 7.03 7.21 1iyfA4 ASN 52 HD22 0.06 0.10 0.08 -0.04 7.74 7.94 1iyfA4 ASP 53 H 0.14 0.06 -0.13 -0.55 8.40 7.92 1iyfA4 ASP 53 HA 0.07 0.13 0.88 -0.75 4.63 4.96 1iyfA4 ASP 53 HB2 0.09 -0.06 -0.01 -0.04 2.71 2.70 1iyfA4 ASP 53 HB3 0.12 0.14 -0.09 -0.04 2.70 2.83 1iyfA4 TRP 54 H 0.28 -0.17 -0.18 -0.55 7.97 7.35 1iyfA4 TRP 54 HA 0.03 0.35 0.64 -0.75 4.62 4.89 1iyfA4 TRP 54 HB2 0.03 -0.05 0.01 -0.04 3.23 3.17 1iyfA4 TRP 54 HB3 0.04 -0.01 -0.05 -0.04 3.23 3.16 1iyfA4 TRP 54 HD1 0.02 0.01 0.00 -0.04 7.22 7.21 1iyfA4 TRP 54 HE1 0.02 0.02 0.01 -0.04 10.20 10.20 1iyfA4 TRP 54 HE3 0.04 -0.03 -0.22 -0.04 7.59 7.34 1iyfA4 TRP 54 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 1iyfA4 TRP 54 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 1iyfA4 TRP 54 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1iyfA4 THR 55 H 0.22 0.09 -0.10 -0.55 8.28 7.95 1iyfA4 THR 55 HA 0.04 0.29 0.84 -0.75 4.39 4.80 1iyfA4 THR 55 HB 0.22 -0.32 0.08 -0.04 4.32 4.25 1iyfA4 THR 55 HG23 0.26 0.07 -0.24 -0.04 1.22 1.27 1iyfA4 VAL 56 H 0.07 0.20 -0.26 -0.55 8.24 7.69 1iyfA4 VAL 56 HA -0.12 0.06 0.17 -0.75 4.13 3.49 1iyfA4 VAL 56 HB -0.04 -0.14 -0.09 -0.04 2.12 1.82 1iyfA4 VAL 56 HG13 0.05 -0.00 -0.33 -0.04 0.97 0.65 1iyfA4 VAL 56 HG23 0.01 0.20 0.02 -0.04 0.95 1.14 1iyfA4 GLN 57 H -0.06 0.13 0.05 -0.55 8.47 8.04 1iyfA4 GLN 57 HA -0.11 0.10 0.45 -0.75 4.36 4.06 1iyfA4 GLN 57 HB2 -0.04 0.13 -0.00 -0.04 2.15 2.19 1iyfA4 GLN 57 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.95 1iyfA4 GLN 57 HG2 -0.03 -0.10 0.12 -0.04 2.40 2.35 1iyfA4 GLN 57 HG3 -0.02 0.02 0.05 -0.04 2.39 2.40 1iyfA4 GLN 57 HE21 -0.00 -0.03 0.03 -0.04 6.97 6.93 1iyfA4 GLN 57 HE22 -0.01 0.05 0.01 -0.04 7.69 7.70 1iyfA4 ASN 58 H -0.02 -0.02 -0.13 -0.55 8.53 7.82 1iyfA4 ASN 58 HA -0.01 0.12 0.35 -0.75 4.76 4.47 1iyfA4 ASN 58 HB2 0.03 -0.13 0.18 -0.04 2.88 2.91 1iyfA4 ASN 58 HB3 0.04 0.26 0.20 -0.04 2.79 3.25 1iyfA4 ASN 58 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1iyfA4 ASN 58 HD22 0.01 -0.13 0.04 -0.04 7.74 7.61 1iyfA4 CYS 59 H -0.04 -0.15 -1.77 -0.55 8.50 5.98 1iyfA4 CYS 59 HA -0.17 0.20 0.50 -0.75 4.58 4.36 1iyfA4 CYS 59 HB2 -0.06 -0.42 -1.91 -0.04 2.97 0.54 1iyfA4 CYS 59 HB3 -0.03 0.48 -0.82 -0.04 2.97 2.55 1iyfA4 ASP 60 H -0.03 0.33 -0.20 -0.55 8.40 7.96 1iyfA4 ASP 60 HA -0.03 0.10 0.40 -0.75 4.63 4.34 1iyfA4 ASP 60 HB2 -0.09 0.09 -0.37 -0.04 2.71 2.30 1iyfA4 ASP 60 HB3 0.03 -0.06 0.15 -0.04 2.70 2.77 1iyfA4 LEU 61 H -0.05 0.29 0.14 -0.55 8.37 8.19 1iyfA4 LEU 61 HA -0.06 0.18 1.00 -0.75 4.35 4.72 1iyfA4 LEU 61 HB2 -0.12 -0.06 0.04 -0.04 1.64 1.46 1iyfA4 LEU 61 HB3 -0.17 0.05 -0.02 -0.04 1.64 1.46 1iyfA4 LEU 61 HG -0.27 -0.21 -1.03 -0.04 1.64 0.08 1iyfA4 LEU 61 HD13 -0.71 -0.04 -0.11 -0.04 0.93 0.02 1iyfA4 LEU 61 HD23 -0.48 -0.00 -0.38 -0.04 0.89 -0.02 1iyfA4 ASP 62 H -0.04 0.11 0.08 -0.55 8.40 8.00 1iyfA4 ASP 62 HA -0.02 0.25 0.83 -0.75 4.63 4.94 1iyfA4 ASP 62 HB2 0.00 0.06 -0.04 -0.04 2.71 2.69 1iyfA4 ASP 62 HB3 -0.01 -0.13 0.04 -0.04 2.70 2.57 1iyfA4 GLN 63 H -0.01 0.19 0.12 -0.55 8.47 8.22 1iyfA4 GLN 63 HA -0.01 0.04 0.41 -0.75 4.36 4.05 1iyfA4 GLN 63 HB2 0.01 0.04 0.06 -0.04 2.15 2.21 1iyfA4 GLN 63 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1iyfA4 GLN 63 HG2 -0.00 0.05 0.06 -0.04 2.40 2.46 1iyfA4 GLN 63 HG3 -0.01 -0.03 0.10 -0.04 2.39 2.42 1iyfA4 GLN 63 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 1iyfA4 GLN 63 HE22 -0.00 0.03 0.04 -0.04 7.69 7.72 1iyfA4 GLN 64 H 0.00 0.03 -0.25 -0.55 8.47 7.71 1iyfA4 GLN 64 HA 0.06 0.48 1.08 -0.75 4.36 5.22 1iyfA4 GLN 64 HB2 0.03 -0.04 -0.00 -0.04 2.15 2.09 1iyfA4 GLN 64 HB3 -0.00 -0.04 0.20 -0.04 2.02 2.13 1iyfA4 GLN 64 HG2 0.10 0.12 -0.04 -0.04 2.40 2.55 1iyfA4 GLN 64 HG3 0.11 -0.01 -0.01 -0.04 2.39 2.44 1iyfA4 GLN 64 HE21 -0.33 0.04 -0.15 -0.04 6.97 6.49 1iyfA4 GLN 64 HE22 -0.27 -0.02 -0.05 -0.04 7.69 7.31 1iyfA4 SER 65 H 0.04 0.47 0.11 -0.55 8.46 8.53 1iyfA4 SER 65 HA 0.05 0.19 0.88 -0.75 4.49 4.86 1iyfA4 SER 65 HB2 -0.10 -0.09 -0.05 -0.04 3.95 3.67 1iyfA4 SER 65 HB3 -0.03 0.03 0.16 -0.04 3.93 4.04 1iyfA4 ILE 66 H 0.28 0.23 0.22 -0.55 8.25 8.43 1iyfA4 ILE 66 HA 0.15 0.02 1.11 -0.75 4.18 4.71 1iyfA4 ILE 66 HB -0.07 0.07 0.05 -0.04 1.89 1.91 1iyfA4 ILE 66 HG12 -0.11 0.06 0.06 -0.04 1.49 1.45 1iyfA4 ILE 66 HG13 -0.01 -0.08 0.30 -0.04 1.21 1.38 1iyfA4 ILE 66 HG23 -0.26 0.01 -0.19 -0.04 0.93 0.44 1iyfA4 ILE 66 HD13 -0.31 0.00 -0.08 -0.04 0.88 0.45 1iyfA4 VAL 67 H 0.17 0.80 0.35 -0.55 8.24 9.01 1iyfA4 VAL 67 HA 0.38 -0.12 1.15 -0.75 4.13 4.79 1iyfA4 VAL 67 HB 0.15 0.07 0.01 -0.04 2.12 2.31 1iyfA4 VAL 67 HG13 0.20 -0.01 -0.33 -0.04 0.97 0.79 1iyfA4 VAL 67 HG23 0.01 -0.09 -0.24 -0.04 0.95 0.59 1iyfA4 HIS 68 H 0.09 -0.08 0.20 -0.55 8.41 8.07 1iyfA4 HIS 68 HA 0.07 0.08 0.83 -0.75 4.63 4.85 1iyfA4 HIS 68 HB2 0.02 -0.17 -0.08 -0.04 3.26 3.00 1iyfA4 HIS 68 HB3 0.03 0.08 -0.10 -0.04 3.20 3.17 1iyfA4 HIS 68 HD2 -0.05 -0.06 -0.10 -0.04 6.97 6.72 1iyfA4 HIS 68 HE1 -0.01 0.03 -0.09 -0.04 7.75 7.63 1iyfA4 ILE 69 H 0.20 0.36 0.41 -0.55 8.25 8.68 1iyfA4 ILE 69 HA 0.13 -0.26 0.98 -0.75 4.18 4.28 1iyfA4 ILE 69 HB 0.23 0.20 0.04 -0.04 1.89 2.32 1iyfA4 ILE 69 HG12 0.13 0.01 -0.06 -0.04 1.49 1.53 1iyfA4 ILE 69 HG13 0.13 -0.02 -0.16 -0.04 1.21 1.11 1iyfA4 ILE 69 HG23 0.10 -0.06 -0.14 -0.04 0.93 0.79 1iyfA4 ILE 69 HD13 0.17 -0.05 -0.12 -0.04 0.88 0.84 1iyfA4 VAL 70 H 0.08 0.18 0.25 -0.55 8.24 8.20 1iyfA4 VAL 70 HA 0.08 0.05 0.84 -0.75 4.13 4.35 1iyfA4 VAL 70 HB 0.03 0.20 0.29 -0.04 2.12 2.60 1iyfA4 VAL 70 HG13 0.01 -0.04 0.09 -0.04 0.97 0.99 1iyfA4 VAL 70 HG23 0.04 -0.00 -0.29 -0.04 0.95 0.66 1iyfA4 GLN 71 H 0.05 0.26 -0.21 -0.55 8.47 8.02 1iyfA4 GLN 71 HA 0.01 0.03 0.84 -0.75 4.36 4.48 1iyfA4 GLN 71 HB2 -0.00 -0.08 -0.09 -0.04 2.15 1.94 1iyfA4 GLN 71 HB3 0.01 0.03 -0.45 -0.04 2.02 1.56 1iyfA4 GLN 71 HG2 0.01 0.11 -0.07 -0.04 2.40 2.41 1iyfA4 GLN 71 HG3 0.04 -0.09 -0.15 -0.04 2.39 2.14 1iyfA4 GLN 71 HE21 0.01 -0.04 -0.25 -0.04 6.97 6.65 1iyfA4 GLN 71 HE22 -0.09 0.11 -0.22 -0.04 7.69 7.45 1iyfA4 ARG 72 H 0.03 0.21 -0.17 -0.55 8.46 7.97 1iyfA4 ARG 72 HA -0.01 0.26 0.92 -0.75 4.34 4.76 1iyfA4 ARG 72 HB2 0.02 0.17 -0.03 -0.04 1.90 2.02 1iyfA4 ARG 72 HB3 -0.03 0.04 -0.10 -0.04 1.80 1.66 1iyfA4 ARG 72 HG2 0.06 -0.04 -0.03 -0.04 1.67 1.63 1iyfA4 ARG 72 HG3 0.04 -0.18 0.02 -0.04 1.67 1.52 1iyfA4 ARG 72 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.16 1iyfA4 ARG 72 HD3 0.10 0.17 -0.27 -0.04 3.22 3.18 1iyfA4 PRO 73 HA 0.08 0.02 0.37 -0.51 4.44 4.39 1iyfA4 PRO 73 HB2 0.03 0.05 -0.08 -0.04 2.28 2.24 1iyfA4 PRO 73 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1iyfA4 PRO 73 HG2 0.00 0.06 0.05 -0.04 2.03 2.11 1iyfA4 PRO 73 HG3 -0.01 0.05 0.07 -0.04 2.03 2.11 1iyfA4 PRO 73 HD2 -0.01 0.16 0.23 -0.04 3.68 4.02 1iyfA4 PRO 73 HD3 -0.01 0.10 0.15 -0.04 3.65 3.85 1iyfA4 TRP 74 H 0.21 0.14 0.16 -0.55 7.97 7.93 1iyfA4 TRP 74 HA -0.01 0.21 0.93 -0.75 4.62 5.00 1iyfA4 TRP 74 HB2 -0.00 0.07 -0.07 -0.04 3.23 3.19 1iyfA4 TRP 74 HB3 -0.00 -0.05 0.03 -0.04 3.23 3.17 1iyfA4 TRP 74 HD1 0.00 0.05 0.05 -0.04 7.22 7.28 1iyfA4 TRP 74 HE1 0.01 -0.01 0.01 -0.04 10.20 10.17 1iyfA4 TRP 74 HE3 -0.00 -0.05 -0.16 -0.04 7.59 7.34 1iyfA4 TRP 74 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 1iyfA4 TRP 74 HZ3 -0.00 -0.05 -0.06 -0.04 7.13 6.98 1iyfA4 TRP 74 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.10 1iyfA4 ARG 75 H -0.51 0.19 0.08 -0.55 8.46 7.66 1iyfA4 ARG 75 HA -0.28 0.04 0.62 -0.75 4.34 3.96 1iyfA4 ARG 75 HB2 -0.27 0.07 0.03 -0.04 1.90 1.69 1iyfA4 ARG 75 HB3 -0.21 -0.01 0.06 -0.04 1.80 1.60 1iyfA4 ARG 75 HG2 -0.64 -0.07 0.21 -0.04 1.67 1.13 1iyfA4 ARG 75 HG3 -0.36 0.06 0.09 -0.04 1.67 1.42 1iyfA4 ARG 75 HD2 -0.13 0.01 0.03 -0.04 3.22 3.09 1iyfA4 ARG 75 HD3 -0.12 0.01 0.06 -0.04 3.22 3.13 1iyfA4 LYS 76 H -0.30 0.14 0.13 -0.55 8.42 7.84 1iyfA4 LYS 76 HA -0.76 0.10 0.17 -0.75 4.32 3.07 1iyfA4 LYS 76 HB2 -0.10 0.03 0.12 -0.04 1.87 1.88 1iyfA4 LYS 76 HB3 -0.11 0.01 0.07 -0.04 1.79 1.71 1iyfA4 LYS 76 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1iyfA4 LYS 76 HG3 0.12 0.01 0.00 -0.04 1.46 1.56 1iyfA4 LYS 76 HD2 0.06 0.01 0.03 -0.04 1.69 1.75 1iyfA4 LYS 76 HD3 0.02 -0.01 0.02 -0.04 1.68 1.68 1iyfA4 LYS 76 HE2 0.08 -0.01 0.01 -0.04 2.99 3.03 1iyfA4 LYS 76 HE3 0.19 0.00 -0.00 -0.04 2.99 3.14