============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 6 0.900 -64.013 237.285 -48.017 -99.200 -91.000 TYR 25 0.840 -78.291 232.210 -44.802 -99.200 -91.000 TYR 32 0.840 -74.221 214.211 -37.083 -99.200 -91.000 HIS 40 0.900 -85.629 224.490 -26.768 -99.200 -91.000 PHE 42 1.000 -74.912 221.710 -22.112 -99.200 -91.000 TYR 43 0.840 -76.611 226.707 -19.071 -99.200 -91.000 PHE 49 1.000 -77.537 215.107 -18.663 -99.200 -91.000 PHE 59 1.000 -71.011 213.418 5.129 -99.200 -91.000 TYR 63 0.840 -74.947 208.499 10.377 -99.200 -91.000 TYR 67 0.840 -78.651 198.095 12.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8i41 MET 1 HA 0.12 -0.12 0.21 -0.75 4.52 3.98 3i8i41 MET 1 HB2 0.04 -0.03 0.01 -0.04 2.15 2.14 3i8i41 MET 1 HB3 0.33 0.08 -0.12 -0.04 2.03 2.28 3i8i41 MET 1 HG2 0.17 -0.03 0.02 -0.04 2.63 2.75 3i8i41 MET 1 HG3 0.01 -0.03 0.02 -0.04 2.56 2.52 3i8i41 MET 1 HE3 -0.10 0.00 -0.01 -0.04 2.10 1.96 3i8i41 LYS 2 H 0.04 0.03 0.08 -0.55 8.42 8.03 3i8i41 LYS 2 HA 0.03 -0.01 0.46 -0.75 4.32 4.04 3i8i41 LYS 2 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.90 3i8i41 LYS 2 HB3 -0.05 -0.00 0.10 -0.04 1.79 1.80 3i8i41 LYS 2 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 3i8i41 LYS 2 HG3 -0.02 0.26 -0.10 -0.04 1.46 1.56 3i8i41 LYS 2 HD2 0.01 -0.10 0.19 -0.04 1.69 1.75 3i8i41 LYS 2 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 3i8i41 LYS 2 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 3i8i41 LYS 2 HE3 -0.00 0.10 0.05 -0.04 2.99 3.10 3i8i41 GLU 3 H 0.02 0.01 0.21 -0.55 8.60 8.30 3i8i41 GLU 3 HA 0.06 0.08 0.49 -0.75 4.29 4.17 3i8i41 GLU 3 HB2 0.03 0.05 0.14 -0.04 2.09 2.26 3i8i41 GLU 3 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 3i8i41 GLU 3 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.27 3i8i41 GLU 3 HG3 0.02 0.04 -0.24 -0.04 2.34 2.12 3i8i41 GLY 4 H 0.04 0.06 0.16 -0.55 8.43 8.15 3i8i41 GLY 4 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 3i8i41 GLY 4 HA3 0.01 0.11 0.54 -0.51 4.01 4.15 3i8i41 ILE 5 H -0.00 0.10 0.05 -0.55 8.25 7.85 3i8i41 ILE 5 HA -0.03 -0.03 0.35 -0.75 4.18 3.73 3i8i41 ILE 5 HB -0.17 0.47 0.37 -0.04 1.89 2.52 3i8i41 ILE 5 HG12 -0.04 -0.11 -0.39 -0.04 1.49 0.91 3i8i41 ILE 5 HG13 -0.08 0.04 -0.16 -0.04 1.21 0.97 3i8i41 ILE 5 HG23 -0.15 -0.03 -0.11 -0.04 0.93 0.60 3i8i41 ILE 5 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.76 3i8i41 HIS 6 H 0.06 0.51 -0.89 -0.55 8.41 7.54 3i8i41 HIS 6 HA 0.00 0.15 0.50 -0.75 4.63 4.53 3i8i41 HIS 6 HB2 0.00 0.06 -0.01 -0.04 3.26 3.27 3i8i41 HIS 6 HB3 0.00 -0.00 -0.28 -0.04 3.20 2.88 3i8i41 HIS 6 HD2 -0.00 0.15 -0.16 -0.04 6.97 6.92 3i8i41 HIS 6 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 3i8i41 PRO 7 HA 0.04 0.02 0.55 -0.51 4.44 4.54 3i8i41 PRO 7 HB2 0.03 -0.07 0.11 -0.04 2.28 2.31 3i8i41 PRO 7 HB3 0.04 0.04 0.10 -0.04 2.02 2.17 3i8i41 PRO 7 HG2 0.04 0.04 0.17 -0.04 2.03 2.23 3i8i41 PRO 7 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 3i8i41 PRO 7 HD2 0.31 0.10 0.17 -0.04 3.68 4.22 3i8i41 PRO 7 HD3 0.12 0.23 0.20 -0.04 3.65 4.17 3i8i41 LYS 8 H 0.03 0.17 0.15 -0.55 8.42 8.21 3i8i41 LYS 8 HA 0.00 0.06 0.25 -0.75 4.32 3.88 3i8i41 LYS 8 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 3i8i41 LYS 8 HB3 0.02 -0.14 0.02 -0.04 1.79 1.65 3i8i41 LYS 8 HG2 0.01 -0.05 -0.11 -0.04 1.46 1.27 3i8i41 LYS 8 HG3 0.01 0.07 -0.56 -0.04 1.46 0.94 3i8i41 LYS 8 HD2 0.01 0.00 -0.07 -0.04 1.69 1.59 3i8i41 LYS 8 HD3 -0.00 0.08 0.03 -0.04 1.68 1.74 3i8i41 LYS 8 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 3i8i41 LYS 8 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 3i8i41 LEU 9 H 0.01 -0.12 -0.31 -0.55 8.37 7.40 3i8i41 LEU 9 HA 0.02 -0.17 0.10 -0.75 4.35 3.54 3i8i41 LEU 9 HB2 -0.02 0.12 -0.11 -0.04 1.64 1.59 3i8i41 LEU 9 HB3 -0.03 0.26 0.26 -0.04 1.64 2.09 3i8i41 LEU 9 HG 0.03 -0.13 -0.09 -0.04 1.64 1.40 3i8i41 LEU 9 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.87 3i8i41 LEU 9 HD23 0.05 0.05 -0.38 -0.04 0.89 0.57 3i8i41 VAL 10 H 0.04 0.22 -0.28 -0.55 8.24 7.67 3i8i41 VAL 10 HA 0.09 0.26 0.79 -0.75 4.13 4.51 3i8i41 VAL 10 HB 0.03 -0.03 -0.25 -0.04 2.12 1.84 3i8i41 VAL 10 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.83 3i8i41 VAL 10 HG23 0.03 0.04 -0.01 -0.04 0.95 0.97 3i8i41 PRO 11 HA -0.26 -0.10 0.62 -0.51 4.44 4.19 3i8i41 PRO 11 HB2 -0.19 0.04 0.03 -0.04 2.28 2.13 3i8i41 PRO 11 HB3 -0.34 0.07 0.17 -0.04 2.02 1.88 3i8i41 PRO 11 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 3i8i41 PRO 11 HG3 0.11 0.04 0.10 -0.04 2.03 2.23 3i8i41 PRO 11 HD2 0.10 0.08 0.23 -0.04 3.68 4.05 3i8i41 PRO 11 HD3 0.32 0.17 0.19 -0.04 3.65 4.29 3i8i41 ALA 12 H -0.19 0.11 0.38 -0.55 8.40 8.15 3i8i41 ALA 12 HA -0.06 0.15 0.91 -0.75 4.34 4.58 3i8i41 ALA 12 HB3 -0.03 -0.18 0.19 -0.04 1.41 1.36 3i8i41 ARG 13 H -0.04 -0.23 0.27 -0.55 8.46 7.91 3i8i41 ARG 13 HA -0.06 0.14 0.66 -0.75 4.34 4.32 3i8i41 ARG 13 HB2 -0.03 0.02 0.16 -0.04 1.90 2.01 3i8i41 ARG 13 HB3 -0.05 -0.04 0.19 -0.04 1.80 1.86 3i8i41 ARG 13 HG2 -0.04 -0.07 -0.01 -0.04 1.67 1.51 3i8i41 ARG 13 HG3 -0.03 0.04 0.05 -0.04 1.67 1.68 3i8i41 ARG 13 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 3i8i41 ARG 13 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.13 3i8i41 ILE 14 H -0.05 0.07 0.04 -0.55 8.25 7.76 3i8i41 ILE 14 HA -0.03 0.70 0.40 -0.75 4.18 4.50 3i8i41 ILE 14 HB -0.03 0.34 0.24 -0.04 1.89 2.41 3i8i41 ILE 14 HG12 -0.03 -0.16 -0.36 -0.04 1.49 0.91 3i8i41 ILE 14 HG13 0.00 0.22 -0.08 -0.04 1.21 1.31 3i8i41 ILE 14 HG23 -0.04 -0.08 -0.18 -0.04 0.93 0.59 3i8i41 ILE 14 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 3i8i41 ILE 15 H -0.12 0.43 0.32 -0.55 8.25 8.34 3i8i41 ILE 15 HA -0.12 0.14 1.08 -0.75 4.18 4.52 3i8i41 ILE 15 HB -0.29 0.13 0.03 -0.04 1.89 1.72 3i8i41 ILE 15 HG12 -0.76 -0.06 0.22 -0.04 1.49 0.86 3i8i41 ILE 15 HG13 -0.42 0.01 0.04 -0.04 1.21 0.80 3i8i41 ILE 15 HG23 -0.12 0.04 0.00 -0.04 0.93 0.81 3i8i41 ILE 15 HD13 -0.10 -0.01 0.10 -0.04 0.88 0.83 3i8i41 CYS 16 H -0.10 0.04 0.00 -0.55 8.50 7.89 3i8i41 CYS 16 HA -0.04 0.71 0.71 -0.75 4.58 5.21 3i8i41 CYS 16 HB2 -0.00 -0.05 0.05 -0.04 2.97 2.93 3i8i41 CYS 16 HB3 -0.03 0.07 -0.08 -0.04 2.97 2.89 3i8i41 GLY 17 H 0.01 -0.08 0.23 -0.55 8.43 8.05 3i8i41 GLY 17 HA2 0.00 0.17 0.59 -0.51 4.01 4.26 3i8i41 GLY 17 HA3 0.03 -0.01 0.42 -0.51 4.01 3.94 3i8i41 CYS 18 H -0.03 -0.52 -1.54 -0.55 8.50 5.86 3i8i41 CYS 18 HA -0.02 0.24 0.39 -0.75 4.58 4.44 3i8i41 CYS 18 HB2 -0.05 -0.13 -0.02 -0.04 2.97 2.73 3i8i41 CYS 18 HB3 -0.05 -0.64 0.26 -0.04 2.97 2.51 3i8i41 GLY 19 H -0.05 -0.02 0.07 -0.55 8.43 7.88 3i8i41 GLY 19 HA2 -0.05 0.19 0.67 -0.51 4.01 4.32 3i8i41 GLY 19 HA3 -0.04 0.03 0.37 -0.51 4.01 3.85 3i8i41 ASN 20 H -0.05 0.26 0.30 -0.55 8.53 8.50 3i8i41 ASN 20 HA -0.06 0.39 0.74 -0.75 4.76 5.07 3i8i41 ASN 20 HB2 -0.05 -0.04 -0.10 -0.04 2.88 2.65 3i8i41 ASN 20 HB3 -0.05 -0.09 0.03 -0.04 2.79 2.64 3i8i41 ASN 20 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 3i8i41 ASN 20 HD22 -0.04 -0.06 -0.10 -0.04 7.74 7.49 3i8i41 VAL 21 H -0.05 0.40 0.06 -0.55 8.24 8.10 3i8i41 VAL 21 HA -0.04 0.12 0.78 -0.75 4.13 4.24 3i8i41 VAL 21 HB -0.03 0.07 0.12 -0.04 2.12 2.23 3i8i41 VAL 21 HG13 -0.02 -0.02 0.02 -0.04 0.97 0.92 3i8i41 VAL 21 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.66 3i8i41 ILE 22 H -0.05 0.15 -0.01 -0.55 8.25 7.78 3i8i41 ILE 22 HA -0.09 0.11 0.37 -0.75 4.18 3.81 3i8i41 ILE 22 HB -0.06 -0.05 0.06 -0.04 1.89 1.80 3i8i41 ILE 22 HG12 -0.06 0.02 0.05 -0.04 1.49 1.46 3i8i41 ILE 22 HG13 -0.05 -0.07 0.05 -0.04 1.21 1.10 3i8i41 ILE 22 HG23 -0.12 0.03 -0.13 -0.04 0.93 0.67 3i8i41 ILE 22 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 3i8i41 GLU 23 H -0.05 -0.03 -0.26 -0.55 8.60 7.71 3i8i41 GLU 23 HA -0.05 0.01 0.28 -0.75 4.29 3.78 3i8i41 GLU 23 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.96 3i8i41 GLU 23 HB3 0.05 0.10 -0.06 -0.04 1.99 2.05 3i8i41 GLU 23 HG2 0.01 -0.01 0.00 -0.04 2.34 2.31 3i8i41 GLU 23 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 3i8i41 THR 24 H -0.04 0.05 -0.17 -0.55 8.28 7.57 3i8i41 THR 24 HA -0.01 -0.03 0.27 -0.75 4.39 3.86 3i8i41 THR 24 HB -0.06 -0.07 0.12 -0.04 4.32 4.27 3i8i41 THR 24 HG23 -0.07 0.01 -0.34 -0.04 1.22 0.78 3i8i41 TYR 25 H -0.21 -0.13 0.38 -0.55 8.29 7.78 3i8i41 TYR 25 HA -0.01 -0.09 -0.03 -0.75 4.56 3.68 3i8i41 TYR 25 HB2 -0.01 0.18 -0.07 -0.04 3.06 3.13 3i8i41 TYR 25 HB3 -0.01 -0.04 0.14 -0.04 2.98 3.03 3i8i41 TYR 25 HD2 -0.01 -0.05 -0.07 -0.04 7.15 6.98 3i8i41 TYR 25 HE2 -0.01 -0.07 0.03 -0.04 6.85 6.77 3i8i41 SER 26 H 0.04 0.27 -0.06 -0.55 8.46 8.16 3i8i41 SER 26 HA 0.05 0.14 0.75 -0.75 4.49 4.67 3i8i41 SER 26 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 3i8i41 SER 26 HB3 0.04 0.06 -0.29 -0.04 3.93 3.69 3i8i41 THR 27 H 0.02 0.15 0.13 -0.55 8.28 8.04 3i8i41 THR 27 HA 0.02 -0.12 0.42 -0.75 4.39 3.95 3i8i41 THR 27 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 3i8i41 THR 27 HG23 0.02 -0.12 -0.01 -0.04 1.22 1.07 3i8i41 LYS 28 H 0.01 0.01 0.14 -0.55 8.42 8.03 3i8i41 LYS 28 HA 0.01 -0.00 0.42 -0.75 4.32 4.00 3i8i41 LYS 28 HB2 0.01 -0.09 -0.13 -0.04 1.87 1.62 3i8i41 LYS 28 HB3 0.01 0.38 0.41 -0.04 1.79 2.55 3i8i41 LYS 28 HG2 0.01 0.01 -0.09 -0.04 1.46 1.36 3i8i41 LYS 28 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 3i8i41 LYS 28 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 3i8i41 LYS 28 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 3i8i41 LYS 28 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 3i8i41 LYS 28 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 3i8i41 PRO 29 HA -0.01 0.22 0.70 -0.51 4.44 4.84 3i8i41 PRO 29 HB2 -0.01 -0.05 0.13 -0.04 2.28 2.31 3i8i41 PRO 29 HB3 -0.01 0.20 0.08 -0.04 2.02 2.25 3i8i41 PRO 29 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 3i8i41 PRO 29 HG3 0.00 0.06 0.07 -0.04 2.03 2.11 3i8i41 PRO 29 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 3i8i41 PRO 29 HD3 0.01 0.06 0.17 -0.04 3.65 3.85 3i8i41 GLU 30 H -0.02 -0.10 0.25 -0.55 8.60 8.18 3i8i41 GLU 30 HA -0.02 -0.20 0.24 -0.75 4.29 3.56 3i8i41 GLU 30 HB2 0.01 0.25 -0.10 -0.04 2.09 2.20 3i8i41 GLU 30 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 3i8i41 GLU 30 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 3i8i41 GLU 30 HG3 -0.01 -0.06 -0.15 -0.04 2.34 2.07 3i8i41 ILE 31 H 0.01 0.27 -0.87 -0.55 8.25 7.11 3i8i41 ILE 31 HA 0.05 -0.01 0.28 -0.75 4.18 3.73 3i8i41 ILE 31 HB 0.01 -0.00 -0.10 -0.04 1.89 1.76 3i8i41 ILE 31 HG12 0.02 -0.04 -0.02 -0.04 1.49 1.41 3i8i41 ILE 31 HG13 0.01 0.12 -0.10 -0.04 1.21 1.20 3i8i41 ILE 31 HG23 0.04 -0.03 -0.34 -0.04 0.93 0.56 3i8i41 ILE 31 HD13 0.01 0.01 -0.03 -0.04 0.88 0.84 3i8i41 TYR 32 H 0.14 0.13 0.10 -0.55 8.29 8.12 3i8i41 TYR 32 HA -0.01 0.13 1.04 -0.75 4.56 4.96 3i8i41 TYR 32 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 3i8i41 TYR 32 HB3 -0.01 -0.05 0.13 -0.04 2.98 3.01 3i8i41 TYR 32 HD2 -0.01 0.03 -0.59 -0.04 7.15 6.54 3i8i41 TYR 32 HE2 -0.01 0.03 -0.29 -0.04 6.85 6.54 3i8i41 VAL 33 H 0.14 0.52 0.14 -0.55 8.24 8.50 3i8i41 VAL 33 HA 0.14 0.12 0.79 -0.75 4.13 4.43 3i8i41 VAL 33 HB 0.05 0.03 -0.12 -0.04 2.12 2.04 3i8i41 VAL 33 HG13 0.04 -0.06 -0.37 -0.04 0.97 0.54 3i8i41 VAL 33 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 3i8i41 GLU 34 H 0.08 0.15 0.07 -0.55 8.60 8.35 3i8i41 GLU 34 HA 0.22 0.08 0.28 -0.75 4.29 4.11 3i8i41 GLU 34 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 3i8i41 GLU 34 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 3i8i41 GLU 34 HG2 0.01 -0.56 0.12 -0.04 2.34 1.87 3i8i41 GLU 34 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 3i8i41 VAL 35 H 0.03 0.15 -0.18 -0.55 8.24 7.69 3i8i41 VAL 35 HA 0.03 -0.33 0.66 -0.75 4.13 3.74 3i8i41 VAL 35 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 3i8i41 VAL 35 HG13 0.03 0.02 -0.19 -0.04 0.97 0.79 3i8i41 VAL 35 HG23 0.05 -0.00 -0.26 -0.04 0.95 0.69 3i8i41 CYS 36 H 0.00 -0.04 0.07 -0.55 8.50 7.98 3i8i41 CYS 36 HA -0.01 0.09 0.50 -0.75 4.58 4.41 3i8i41 CYS 36 HB2 0.02 0.01 -0.26 -0.04 2.97 2.69 3i8i41 CYS 36 HB3 0.01 0.03 0.02 -0.04 2.97 2.99 3i8i41 SER 37 H -0.06 0.11 0.16 -0.55 8.46 8.12 3i8i41 SER 37 HA -0.00 0.26 0.38 -0.75 4.49 4.36 3i8i41 SER 37 HB2 -0.05 -0.12 0.08 -0.04 3.95 3.82 3i8i41 SER 37 HB3 0.19 0.06 0.03 -0.04 3.93 4.16 3i8i41 LYS 38 H 0.06 -0.13 -0.34 -0.55 8.42 7.46 3i8i41 LYS 38 HA 0.15 0.13 0.44 -0.75 4.32 4.29 3i8i41 LYS 38 HB2 0.05 -0.05 0.11 -0.04 1.87 1.94 3i8i41 LYS 38 HB3 0.05 -0.09 0.20 -0.04 1.79 1.90 3i8i41 LYS 38 HG2 0.07 -0.00 0.03 -0.04 1.46 1.51 3i8i41 LYS 38 HG3 0.07 0.02 0.04 -0.04 1.46 1.54 3i8i41 LYS 38 HD2 0.12 0.02 0.01 -0.04 1.69 1.79 3i8i41 LYS 38 HD3 0.17 0.06 -0.10 -0.04 1.68 1.77 3i8i41 LYS 38 HE2 0.10 -0.02 -0.03 -0.04 2.99 3.00 3i8i41 LYS 38 HE3 0.11 0.01 -0.02 -0.04 2.99 3.05 3i8i41 CYS 39 H 0.01 0.05 0.02 -0.55 8.50 8.03 3i8i41 CYS 39 HA -0.12 -0.00 0.23 -0.75 4.58 3.93 3i8i41 CYS 39 HB2 -0.05 0.00 0.21 -0.04 2.97 3.10 3i8i41 CYS 39 HB3 -0.04 -0.04 0.12 -0.04 2.97 2.97 3i8i41 HIS 40 H 0.16 -0.12 -1.26 -0.55 8.41 6.64 3i8i41 HIS 40 HA 0.03 -0.13 0.32 -0.75 4.63 4.10 3i8i41 HIS 40 HB2 0.02 0.25 0.39 -0.04 3.26 3.88 3i8i41 HIS 40 HB3 0.01 -0.04 0.05 -0.04 3.20 3.18 3i8i41 HIS 40 HD2 0.01 -0.01 -0.10 -0.04 6.97 6.82 3i8i41 HIS 40 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.63 3i8i41 PRO 41 HA 0.12 -0.10 0.46 -0.51 4.44 4.40 3i8i41 PRO 41 HB2 0.10 0.01 -0.06 -0.04 2.28 2.29 3i8i41 PRO 41 HB3 0.11 -0.08 0.02 -0.04 2.02 2.03 3i8i41 PRO 41 HG2 0.05 -0.12 -0.19 -0.04 2.03 1.74 3i8i41 PRO 41 HG3 0.08 0.03 0.00 -0.04 2.03 2.10 3i8i41 PRO 41 HD2 0.08 0.13 -0.42 -0.04 3.68 3.44 3i8i41 PRO 41 HD3 0.09 0.61 -0.49 -0.04 3.65 3.81 3i8i41 PHE 42 H 0.11 0.01 0.20 -0.55 8.34 8.10 3i8i41 PHE 42 HA -0.10 -0.18 0.46 -0.75 4.62 4.05 3i8i41 PHE 42 HB2 0.13 -0.07 0.05 -0.04 3.15 3.22 3i8i41 PHE 42 HB3 0.10 0.08 -0.55 -0.04 3.06 2.65 3i8i41 PHE 42 HD2 0.15 0.19 0.03 -0.04 7.28 7.61 3i8i41 PHE 42 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.33 3i8i41 PHE 42 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 3i8i41 TYR 43 H -0.41 -0.03 0.10 -0.55 8.29 7.41 3i8i41 TYR 43 HA -0.41 -0.09 0.36 -0.75 4.56 3.66 3i8i41 TYR 43 HB2 -1.54 -0.07 -0.04 -0.04 3.06 1.37 3i8i41 TYR 43 HB3 -0.45 0.24 -0.10 -0.04 2.98 2.63 3i8i41 TYR 43 HD2 -0.14 0.00 -0.02 -0.04 7.15 6.95 3i8i41 TYR 43 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 3i8i41 THR 44 H 0.05 1.37 0.18 -0.55 8.28 9.33 3i8i41 THR 44 HA -0.24 -0.07 0.62 -0.75 4.39 3.95 3i8i41 THR 44 HB 0.08 0.35 0.17 -0.04 4.32 4.88 3i8i41 THR 44 HG23 -0.01 -0.05 -0.04 -0.04 1.22 1.07 3i8i41 GLY 45 H -0.21 0.09 0.11 -0.55 8.43 7.86 3i8i41 GLY 45 HA2 -0.15 -0.02 0.30 -0.51 4.01 3.62 3i8i41 GLY 45 HA3 -0.15 0.11 0.45 -0.51 4.01 3.91 3i8i41 GLN 46 H -0.20 0.08 -0.08 -0.55 8.47 7.72 3i8i41 GLN 46 HA -0.20 -0.12 0.11 -0.75 4.36 3.39 3i8i41 GLN 46 HB2 -0.19 0.08 0.11 -0.04 2.15 2.11 3i8i41 GLN 46 HB3 -0.12 0.01 0.11 -0.04 2.02 1.98 3i8i41 GLN 46 HG2 -0.07 0.02 -0.02 -0.04 2.40 2.29 3i8i41 GLN 46 HG3 -0.10 0.02 -0.29 -0.04 2.39 1.97 3i8i41 GLN 46 HE21 0.00 -0.01 0.03 -0.04 6.97 6.94 3i8i41 GLN 46 HE22 -0.02 0.04 0.00 -0.04 7.69 7.67 3i8i41 GLN 47 H -0.21 0.08 0.17 -0.55 8.47 7.96 3i8i41 GLN 47 HA -0.13 0.12 0.39 -0.75 4.36 3.99 3i8i41 GLN 47 HB2 -0.46 -0.17 0.20 -0.04 2.15 1.68 3i8i41 GLN 47 HB3 -0.34 -0.03 -0.07 -0.04 2.02 1.54 3i8i41 GLN 47 HG2 -0.10 0.03 0.07 -0.04 2.40 2.36 3i8i41 GLN 47 HG3 -0.12 0.19 0.12 -0.04 2.39 2.54 3i8i41 GLN 47 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 3i8i41 GLN 47 HE22 -0.01 0.07 0.03 -0.04 7.69 7.74 3i8i41 ARG 48 H -0.32 -0.05 -0.07 -0.55 8.46 7.47 3i8i41 ARG 48 HA -0.07 -0.03 0.29 -0.75 4.34 3.78 3i8i41 ARG 48 HB2 -0.06 0.43 -0.17 -0.04 1.90 2.06 3i8i41 ARG 48 HB3 -0.01 -0.10 0.23 -0.04 1.80 1.88 3i8i41 ARG 48 HG2 -0.07 -0.09 -0.18 -0.04 1.67 1.30 3i8i41 ARG 48 HG3 -0.04 0.07 -0.08 -0.04 1.67 1.58 3i8i41 ARG 48 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 3i8i41 ARG 48 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 3i8i41 PHE 49 H -0.16 0.08 0.06 -0.55 8.34 7.76 3i8i41 PHE 49 HA 0.02 0.23 0.89 -0.75 4.62 5.00 3i8i41 PHE 49 HB2 0.03 0.04 -0.02 -0.04 3.15 3.16 3i8i41 PHE 49 HB3 0.03 0.07 0.02 -0.04 3.06 3.14 3i8i41 PHE 49 HD2 0.04 0.01 0.13 -0.04 7.28 7.42 3i8i41 PHE 49 HE2 0.10 0.03 0.05 -0.04 7.38 7.51 3i8i41 PHE 49 HZ 0.17 0.03 0.04 -0.04 7.32 7.52 3i8i41 VAL 50 H 0.14 0.28 0.11 -0.55 8.24 8.22 3i8i41 VAL 50 HA 0.07 0.05 0.31 -0.75 4.13 3.80 3i8i41 VAL 50 HB 0.12 0.23 0.44 -0.04 2.12 2.87 3i8i41 VAL 50 HG13 0.04 -0.09 -0.04 -0.04 0.97 0.84 3i8i41 VAL 50 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.84 3i8i41 ASP 51 H 0.09 0.17 -0.37 -0.55 8.40 7.74 3i8i41 ASP 51 HA 0.04 0.01 0.23 -0.75 4.63 4.16 3i8i41 ASP 51 HB2 0.03 0.02 0.17 -0.04 2.71 2.88 3i8i41 ASP 51 HB3 0.03 0.14 0.12 -0.04 2.70 2.95 3i8i41 THR 52 H 0.05 -0.10 -0.62 -0.55 8.28 7.06 3i8i41 THR 52 HA 0.03 0.09 0.32 -0.75 4.39 4.08 3i8i41 THR 52 HB 0.04 0.04 0.05 -0.04 4.32 4.41 3i8i41 THR 52 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 3i8i41 GLU 53 H 0.03 0.06 0.05 -0.55 8.60 8.20 3i8i41 GLU 53 HA 0.02 -0.02 0.35 -0.75 4.29 3.89 3i8i41 GLU 53 HB2 0.03 0.24 -0.32 -0.04 2.09 2.00 3i8i41 GLU 53 HB3 0.03 -0.10 0.20 -0.04 1.99 2.08 3i8i41 GLU 53 HG2 0.02 0.16 0.23 -0.04 2.34 2.70 3i8i41 GLU 53 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 3i8i41 GLY 54 H 0.04 0.13 0.15 -0.55 8.43 8.21 3i8i41 GLY 54 HA2 0.07 0.10 0.50 -0.51 4.01 4.16 3i8i41 GLY 54 HA3 0.07 0.04 0.37 -0.51 4.01 3.98 3i8i41 ARG 55 H 0.05 -0.01 -0.13 -0.55 8.46 7.82 3i8i41 ARG 55 HA 0.21 0.12 0.26 -0.75 4.34 4.17 3i8i41 ARG 55 HB2 -0.28 -0.02 0.18 -0.04 1.90 1.74 3i8i41 ARG 55 HB3 -0.08 0.04 0.11 -0.04 1.80 1.82 3i8i41 ARG 55 HG2 -0.03 0.04 -0.01 -0.04 1.67 1.62 3i8i41 ARG 55 HG3 -0.01 -0.01 -0.23 -0.04 1.67 1.38 3i8i41 ARG 55 HD2 -0.12 -0.21 0.10 -0.04 3.22 2.95 3i8i41 ARG 55 HD3 -0.09 0.08 0.03 -0.04 3.22 3.19 3i8i41 VAL 56 H -0.15 0.15 0.06 -0.55 8.24 7.74 3i8i41 VAL 56 HA 0.08 0.07 0.24 -0.75 4.13 3.77 3i8i41 VAL 56 HB 0.00 -0.04 0.01 -0.04 2.12 2.05 3i8i41 VAL 56 HG13 0.04 0.02 -0.17 -0.04 0.97 0.82 3i8i41 VAL 56 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 3i8i41 GLU 57 H 0.06 0.09 -0.22 -0.55 8.60 7.98 3i8i41 GLU 57 HA 0.06 -0.00 0.38 -0.75 4.29 3.98 3i8i41 GLU 57 HB2 0.08 -0.05 0.27 -0.04 2.09 2.35 3i8i41 GLU 57 HB3 0.05 -0.03 0.14 -0.04 1.99 2.11 3i8i41 GLU 57 HG2 0.05 -0.05 -0.04 -0.04 2.34 2.26 3i8i41 GLU 57 HG3 0.04 0.11 0.14 -0.04 2.34 2.59 3i8i41 ARG 58 H 0.10 0.37 0.16 -0.55 8.46 8.54 3i8i41 ARG 58 HA 0.09 -0.27 0.74 -0.75 4.34 4.15 3i8i41 ARG 58 HB2 0.05 0.02 0.02 -0.04 1.90 1.95 3i8i41 ARG 58 HB3 0.05 0.01 0.12 -0.04 1.80 1.95 3i8i41 ARG 58 HG2 0.06 0.09 0.16 -0.04 1.67 1.93 3i8i41 ARG 58 HG3 0.03 0.07 -0.12 -0.04 1.67 1.61 3i8i41 ARG 58 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 3i8i41 ARG 58 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.12 3i8i41 PHE 59 H 0.23 0.34 -0.47 -0.55 8.34 7.89 3i8i41 PHE 59 HA -0.05 0.04 0.27 -0.75 4.62 4.13 3i8i41 PHE 59 HB2 -0.00 0.20 -0.69 -0.04 3.15 2.62 3i8i41 PHE 59 HB3 0.00 -0.07 -0.34 -0.04 3.06 2.62 3i8i41 PHE 59 HD2 -0.04 0.06 -0.03 -0.04 7.28 7.23 3i8i41 PHE 59 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 3i8i41 PHE 59 HZ -0.04 0.01 -0.01 -0.04 7.32 7.24 3i8i41 GLN 60 H 0.19 0.30 -0.68 -0.55 8.47 7.74 3i8i41 GLN 60 HA 0.28 0.21 1.01 -0.75 4.36 5.12 3i8i41 GLN 60 HB2 0.11 0.00 0.16 -0.04 2.15 2.38 3i8i41 GLN 60 HB3 0.12 -0.04 0.01 -0.04 2.02 2.07 3i8i41 GLN 60 HG2 0.13 -0.05 -0.03 -0.04 2.40 2.41 3i8i41 GLN 60 HG3 0.07 -0.06 -0.04 -0.04 2.39 2.32 3i8i41 GLN 60 HE21 0.12 0.00 0.01 -0.04 6.97 7.07 3i8i41 GLN 60 HE22 0.12 -0.01 0.02 -0.04 7.69 7.79 3i8i41 ARG 61 H 0.11 0.47 0.29 -0.55 8.46 8.78 3i8i41 ARG 61 HA 0.04 0.09 1.32 -0.75 4.34 5.04 3i8i41 ARG 61 HB2 0.05 0.07 0.12 -0.04 1.90 2.09 3i8i41 ARG 61 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 3i8i41 ARG 61 HG2 0.02 0.03 -0.01 -0.04 1.67 1.67 3i8i41 ARG 61 HG3 0.01 0.04 0.02 -0.04 1.67 1.69 3i8i41 ARG 61 HD2 0.09 -0.41 -1.04 -0.04 3.22 1.82 3i8i41 ARG 61 HD3 0.05 0.02 -0.10 -0.04 3.22 3.15 3i8i41 ARG 62 H 0.10 0.33 0.31 -0.55 8.46 8.65 3i8i41 ARG 62 HA 0.04 0.15 0.64 -0.75 4.34 4.42 3i8i41 ARG 62 HB2 0.05 0.04 0.12 -0.04 1.90 2.06 3i8i41 ARG 62 HB3 0.07 -0.13 0.25 -0.04 1.80 1.95 3i8i41 ARG 62 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 3i8i41 ARG 62 HG3 0.06 0.06 -0.12 -0.04 1.67 1.63 3i8i41 ARG 62 HD2 0.04 0.00 0.15 -0.04 3.22 3.38 3i8i41 ARG 62 HD3 0.03 0.00 0.06 -0.04 3.22 3.28 3i8i41 TYR 63 H 0.17 -0.09 -0.36 -0.55 8.29 7.46 3i8i41 TYR 63 HA 0.00 0.13 0.67 -0.75 4.56 4.61 3i8i41 TYR 63 HB2 -0.04 0.00 0.00 -0.04 3.06 2.98 3i8i41 TYR 63 HB3 0.01 0.05 -0.22 -0.04 2.98 2.78 3i8i41 TYR 63 HD2 0.01 0.09 -0.02 -0.04 7.15 7.18 3i8i41 TYR 63 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 3i8i41 GLY 64 H 0.00 -0.21 0.02 -0.55 8.43 7.69 3i8i41 GLY 64 HA2 -0.38 0.03 0.45 -0.51 4.01 3.61 3i8i41 GLY 64 HA3 -0.11 -0.00 0.41 -0.51 4.01 3.80 3i8i41 ASP 65 H -0.03 -0.01 -0.77 -0.55 8.40 7.05 3i8i41 ASP 65 HA -0.03 0.08 0.57 -0.75 4.63 4.50 3i8i41 ASP 65 HB2 0.00 0.06 0.11 -0.04 2.71 2.85 3i8i41 ASP 65 HB3 0.02 0.02 -0.02 -0.04 2.70 2.69 3i8i41 SER 66 H 0.01 -0.09 -0.63 -0.55 8.46 7.21 3i8i41 SER 66 HA 0.10 -0.05 0.37 -0.75 4.49 4.16 3i8i41 SER 66 HB2 0.11 0.15 0.29 -0.04 3.95 4.47 3i8i41 SER 66 HB3 0.09 -0.07 0.14 -0.04 3.93 4.05 3i8i41 TYR 67 H 0.21 0.54 0.53 -0.55 8.29 9.03 3i8i41 TYR 67 HA -0.03 0.02 0.34 -0.75 4.56 4.13 3i8i41 TYR 67 HB2 -0.02 0.13 -0.29 -0.04 3.06 2.84 3i8i41 TYR 67 HB3 -0.03 -0.56 0.27 -0.04 2.98 2.63 3i8i41 TYR 67 HD2 -0.01 0.00 0.05 -0.04 7.15 7.15 3i8i41 TYR 67 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.81 3i8i41 ARG 68 H 0.20 0.14 0.08 -0.55 8.46 8.33 3i8i41 ARG 68 HA -0.04 0.16 0.65 -0.75 4.34 4.35 3i8i41 ARG 68 HB2 0.04 0.33 0.19 -0.04 1.90 2.41 3i8i41 ARG 68 HB3 -0.01 -0.23 -0.06 -0.04 1.80 1.45 3i8i41 ARG 68 HG2 0.05 -0.03 0.05 -0.04 1.67 1.70 3i8i41 ARG 68 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 3i8i41 ARG 68 HD2 -0.17 0.01 -0.09 -0.04 3.22 2.94 3i8i41 ARG 68 HD3 -0.07 -0.01 -0.11 -0.04 3.22 2.99 3i8i41 LYS 69 H -0.18 0.53 -0.13 -0.55 8.42 8.08 3i8i41 LYS 69 HA -0.14 0.04 0.44 -0.75 4.32 3.92 3i8i41 LYS 69 HB2 -0.50 -0.02 0.04 -0.04 1.87 1.35 3i8i41 LYS 69 HB3 -0.57 0.15 0.08 -0.04 1.79 1.41 3i8i41 LYS 69 HG2 -0.08 -0.03 -0.59 -0.04 1.46 0.72 3i8i41 LYS 69 HG3 -0.14 -0.03 -0.03 -0.04 1.46 1.22 3i8i41 LYS 69 HD2 -0.14 0.33 0.19 -0.04 1.69 2.03 3i8i41 LYS 69 HD3 -0.08 -0.21 0.09 -0.04 1.68 1.44 3i8i41 LYS 69 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 3i8i41 LYS 69 HE3 -0.06 -0.04 0.03 -0.04 2.99 2.87 3i8i41 GLY 70 H -0.08 0.08 -0.22 -0.55 8.43 7.66 3i8i41 GLY 70 HA2 -0.02 0.15 0.39 -0.51 4.01 4.02 3i8i41 GLY 70 HA3 -0.04 0.01 0.28 -0.51 4.01 3.75 3i8i41 ARG 71 H -0.00 0.54 -0.38 -0.55 8.46 8.06 3i8i41 ARG 71 HA 0.00 0.05 0.18 -0.75 4.34 3.82 3i8i41 ARG 71 HB2 -0.01 0.64 0.35 -0.04 1.90 2.83 3i8i41 ARG 71 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.70 3i8i41 ARG 71 HG2 -0.00 -0.06 0.07 -0.04 1.67 1.65 3i8i41 ARG 71 HG3 -0.00 0.04 0.09 -0.04 1.67 1.76 3i8i41 ARG 71 HD2 -0.01 0.02 0.05 -0.04 3.22 3.23 3i8i41 ARG 71 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16