============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 13.802 58.687 51.678 -99.200 -91.000 PHE 45 1.000 20.380 53.870 42.469 -99.200 -91.000 TYR 59 0.840 19.059 47.708 37.996 -99.200 -91.000 HIS 68 0.900 16.012 60.923 40.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i3tH1 MET 1 HA -0.05 -0.12 0.24 -0.75 4.52 3.84 3i3tH1 MET 1 HB2 -0.05 0.13 -0.07 -0.04 2.15 2.12 3i3tH1 MET 1 HB3 -0.07 -0.03 -0.29 -0.04 2.03 1.60 3i3tH1 MET 1 HG2 -0.03 -0.04 0.03 -0.04 2.63 2.55 3i3tH1 MET 1 HG3 -0.03 -0.03 0.00 -0.04 2.56 2.46 3i3tH1 MET 1 HE3 -0.05 -0.02 -0.31 -0.04 2.10 1.68 3i3tH1 GLN 2 H -0.09 0.09 0.16 -0.55 8.47 8.09 3i3tH1 GLN 2 HA -0.16 0.33 0.96 -0.75 4.36 4.74 3i3tH1 GLN 2 HB2 -0.32 0.05 0.04 -0.04 2.15 1.88 3i3tH1 GLN 2 HB3 -0.13 0.03 0.10 -0.04 2.02 1.98 3i3tH1 GLN 2 HG2 -0.08 -0.04 0.11 -0.04 2.40 2.35 3i3tH1 GLN 2 HG3 -0.16 -0.07 0.13 -0.04 2.39 2.26 3i3tH1 GLN 2 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3i3tH1 GLN 2 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.60 3i3tH1 ILE 3 H -0.22 0.43 0.17 -0.55 8.25 8.07 3i3tH1 ILE 3 HA -0.28 0.14 0.99 -0.75 4.18 4.28 3i3tH1 ILE 3 HB -0.08 0.14 0.03 -0.04 1.89 1.93 3i3tH1 ILE 3 HG12 -0.11 -0.02 -0.15 -0.04 1.49 1.16 3i3tH1 ILE 3 HG13 -0.11 -0.02 -0.31 -0.04 1.21 0.73 3i3tH1 ILE 3 HG23 -0.10 -0.01 -0.28 -0.04 0.93 0.50 3i3tH1 ILE 3 HD13 -0.08 -0.01 -0.21 -0.04 0.88 0.54 3i3tH1 PHE 4 H 0.04 0.79 0.29 -0.55 8.34 8.90 3i3tH1 PHE 4 HA -0.02 0.36 1.07 -0.75 4.62 5.28 3i3tH1 PHE 4 HB2 -0.02 0.02 0.06 -0.04 3.15 3.17 3i3tH1 PHE 4 HB3 -0.03 -0.01 -0.01 -0.04 3.06 2.97 3i3tH1 PHE 4 HD2 -0.01 0.14 -0.17 -0.04 7.28 7.21 3i3tH1 PHE 4 HE2 -0.00 -0.02 -0.06 -0.04 7.38 7.26 3i3tH1 PHE 4 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.20 3i3tH1 VAL 5 H 0.11 0.58 0.27 -0.55 8.24 8.65 3i3tH1 VAL 5 HA 0.00 0.29 0.91 -0.75 4.13 4.57 3i3tH1 VAL 5 HB 0.02 -0.07 0.05 -0.04 2.12 2.08 3i3tH1 VAL 5 HG13 0.01 0.00 -0.29 -0.04 0.97 0.65 3i3tH1 VAL 5 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62 3i3tH1 LYS 6 H -0.08 0.69 0.30 -0.55 8.42 8.77 3i3tH1 LYS 6 HA 0.00 0.13 0.75 -0.75 4.32 4.45 3i3tH1 LYS 6 HB2 -0.14 -0.02 0.10 -0.04 1.87 1.77 3i3tH1 LYS 6 HB3 0.03 -0.07 0.16 -0.04 1.79 1.87 3i3tH1 LYS 6 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 3i3tH1 LYS 6 HG3 -0.00 0.06 -0.06 -0.04 1.46 1.42 3i3tH1 LYS 6 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 3i3tH1 LYS 6 HD3 0.17 -0.04 -0.01 -0.04 1.68 1.75 3i3tH1 LYS 6 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.96 3i3tH1 LYS 6 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 3i3tH1 THR 7 H 0.02 0.64 0.14 -0.55 8.28 8.53 3i3tH1 THR 7 HA 0.02 0.17 0.68 -0.75 4.39 4.50 3i3tH1 THR 7 HB 0.02 -0.14 0.14 -0.04 4.32 4.30 3i3tH1 THR 7 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 3i3tH1 LEU 8 H 0.02 0.15 0.12 -0.55 8.37 8.11 3i3tH1 LEU 8 HA 0.02 0.17 0.27 -0.75 4.35 4.06 3i3tH1 LEU 8 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 3i3tH1 LEU 8 HB3 0.01 0.05 -0.07 -0.04 1.64 1.59 3i3tH1 LEU 8 HG 0.01 0.01 0.00 -0.04 1.64 1.62 3i3tH1 LEU 8 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 3i3tH1 LEU 8 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 3i3tH1 THR 9 H 0.01 0.03 -0.17 -0.55 8.28 7.61 3i3tH1 THR 9 HA 0.01 0.19 0.65 -0.75 4.39 4.48 3i3tH1 THR 9 HB 0.01 0.04 0.15 -0.04 4.32 4.48 3i3tH1 THR 9 HG23 0.01 0.01 0.01 -0.04 1.22 1.20 3i3tH1 GLY 10 H 0.02 0.49 -0.32 -0.55 8.43 8.07 3i3tH1 GLY 10 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 3i3tH1 GLY 10 HA3 0.01 0.17 0.73 -0.51 4.01 4.41 3i3tH1 LYS 11 H 0.01 -0.00 -0.36 -0.55 8.42 7.51 3i3tH1 LYS 11 HA 0.00 0.07 0.43 -0.75 4.32 4.06 3i3tH1 LYS 11 HB2 0.01 0.03 0.03 -0.04 1.87 1.89 3i3tH1 LYS 11 HB3 0.01 -0.09 0.00 -0.04 1.79 1.68 3i3tH1 LYS 11 HG2 0.01 0.03 -0.18 -0.04 1.46 1.28 3i3tH1 LYS 11 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 3i3tH1 LYS 11 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3i3tH1 LYS 11 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 3i3tH1 LYS 11 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3i3tH1 LYS 11 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 3i3tH1 THR 12 H -0.00 0.13 0.21 -0.55 8.28 8.08 3i3tH1 THR 12 HA 0.02 0.24 0.96 -0.75 4.39 4.87 3i3tH1 THR 12 HB -0.03 -0.04 0.09 -0.04 4.32 4.30 3i3tH1 THR 12 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 3i3tH1 ILE 13 H 0.06 0.71 0.37 -0.55 8.25 8.83 3i3tH1 ILE 13 HA 0.07 0.22 1.06 -0.75 4.18 4.77 3i3tH1 ILE 13 HB 0.03 0.06 0.07 -0.04 1.89 2.00 3i3tH1 ILE 13 HG12 0.03 0.11 0.09 -0.04 1.49 1.68 3i3tH1 ILE 13 HG13 0.02 -0.07 -0.16 -0.04 1.21 0.96 3i3tH1 ILE 13 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 3i3tH1 ILE 13 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 3i3tH1 THR 14 H 0.06 0.19 0.17 -0.55 8.28 8.15 3i3tH1 THR 14 HA -0.08 0.26 0.94 -0.75 4.39 4.76 3i3tH1 THR 14 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 3i3tH1 THR 14 HG23 -0.16 0.00 -0.11 -0.04 1.22 0.91 3i3tH1 LEU 15 H -0.17 0.70 0.28 -0.55 8.37 8.63 3i3tH1 LEU 15 HA -0.05 0.19 0.87 -0.75 4.35 4.60 3i3tH1 LEU 15 HB2 -0.07 -0.05 -0.16 -0.04 1.64 1.32 3i3tH1 LEU 15 HB3 -0.05 -0.01 -0.00 -0.04 1.64 1.54 3i3tH1 LEU 15 HG -0.03 -0.02 -0.38 -0.04 1.64 1.16 3i3tH1 LEU 15 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 3i3tH1 LEU 15 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.65 3i3tH1 GLU 16 H -0.05 0.20 0.13 -0.55 8.60 8.33 3i3tH1 GLU 16 HA -0.08 0.28 0.92 -0.75 4.29 4.66 3i3tH1 GLU 16 HB2 -0.05 -0.03 0.00 -0.04 2.09 1.98 3i3tH1 GLU 16 HB3 -0.04 -0.05 0.17 -0.04 1.99 2.04 3i3tH1 GLU 16 HG2 -0.03 -0.06 -0.02 -0.04 2.34 2.19 3i3tH1 GLU 16 HG3 -0.04 0.08 -0.10 -0.04 2.34 2.24 3i3tH1 VAL 17 H -0.06 0.73 0.30 -0.55 8.24 8.66 3i3tH1 VAL 17 HA -0.04 0.10 0.90 -0.75 4.13 4.34 3i3tH1 VAL 17 HB -0.05 0.00 -0.03 -0.04 2.12 2.01 3i3tH1 VAL 17 HG13 -0.05 -0.03 -0.32 -0.04 0.97 0.53 3i3tH1 VAL 17 HG23 -0.07 0.01 -0.26 -0.04 0.95 0.58 3i3tH1 GLU 18 H -0.03 0.07 0.21 -0.55 8.60 8.30 3i3tH1 GLU 18 HA -0.03 0.39 0.81 -0.75 4.29 4.71 3i3tH1 GLU 18 HB2 -0.02 -0.18 0.07 -0.04 2.09 1.92 3i3tH1 GLU 18 HB3 -0.02 0.08 0.14 -0.04 1.99 2.14 3i3tH1 GLU 18 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 3i3tH1 GLU 18 HG3 -0.02 0.02 0.01 -0.04 2.34 2.30 3i3tH1 PRO 19 HA -0.03 0.11 0.19 -0.51 4.44 4.20 3i3tH1 PRO 19 HB2 -0.02 0.01 0.01 -0.04 2.28 2.25 3i3tH1 PRO 19 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 3i3tH1 PRO 19 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 3i3tH1 PRO 19 HG3 -0.02 0.10 0.05 -0.04 2.03 2.11 3i3tH1 PRO 19 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 3i3tH1 PRO 19 HD3 -0.02 0.27 0.22 -0.04 3.65 4.08 3i3tH1 SER 20 H -0.02 0.02 -0.85 -0.55 8.46 7.07 3i3tH1 SER 20 HA -0.01 0.13 0.78 -0.75 4.49 4.63 3i3tH1 SER 20 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.86 3i3tH1 SER 20 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 3i3tH1 ASP 21 H -0.02 0.44 0.10 -0.55 8.40 8.37 3i3tH1 ASP 21 HA -0.01 -0.01 0.59 -0.75 4.63 4.45 3i3tH1 ASP 21 HB2 -0.02 0.12 0.20 -0.04 2.71 2.96 3i3tH1 ASP 21 HB3 -0.02 0.06 0.04 -0.04 2.70 2.75 3i3tH1 THR 22 H -0.00 0.09 0.24 -0.55 8.28 8.06 3i3tH1 THR 22 HA 0.01 0.42 0.83 -0.75 4.39 4.90 3i3tH1 THR 22 HB 0.01 -0.22 0.27 -0.04 4.32 4.34 3i3tH1 THR 22 HG23 0.00 0.08 0.07 -0.04 1.22 1.32 3i3tH1 ILE 23 H 0.03 0.24 0.23 -0.55 8.25 8.20 3i3tH1 ILE 23 HA 0.00 0.15 0.55 -0.75 4.18 4.13 3i3tH1 ILE 23 HB 0.04 0.02 -0.05 -0.04 1.89 1.86 3i3tH1 ILE 23 HG12 0.01 0.02 -0.23 -0.04 1.49 1.24 3i3tH1 ILE 23 HG13 0.02 -0.00 -0.23 -0.04 1.21 0.96 3i3tH1 ILE 23 HG23 0.00 0.02 -0.27 -0.04 0.93 0.64 3i3tH1 ILE 23 HD13 0.18 0.13 -0.34 -0.04 0.88 0.81 3i3tH1 GLU 24 H 0.01 0.02 0.05 -0.55 8.60 8.14 3i3tH1 GLU 24 HA 0.00 0.15 0.50 -0.75 4.29 4.19 3i3tH1 GLU 24 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 3i3tH1 GLU 24 HB3 0.00 0.09 0.04 -0.04 1.99 2.08 3i3tH1 GLU 24 HG2 0.01 0.12 0.04 -0.04 2.34 2.46 3i3tH1 GLU 24 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 3i3tH1 ASN 25 H 0.00 0.01 -0.44 -0.55 8.53 7.55 3i3tH1 ASN 25 HA -0.01 0.08 0.35 -0.75 4.76 4.43 3i3tH1 ASN 25 HB2 -0.01 0.11 0.06 -0.04 2.88 3.00 3i3tH1 ASN 25 HB3 -0.01 0.07 -0.08 -0.04 2.79 2.73 3i3tH1 ASN 25 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 3i3tH1 ASN 25 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 3i3tH1 VAL 26 H -0.01 0.34 -0.21 -0.55 8.24 7.81 3i3tH1 VAL 26 HA -0.02 0.05 0.34 -0.75 4.13 3.75 3i3tH1 VAL 26 HB -0.02 0.07 0.06 -0.04 2.12 2.19 3i3tH1 VAL 26 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 3i3tH1 VAL 26 HG23 -0.03 0.07 -0.02 -0.04 0.95 0.92 3i3tH1 LYS 27 H -0.01 0.52 -0.21 -0.55 8.42 8.17 3i3tH1 LYS 27 HA -0.00 0.01 0.27 -0.75 4.32 3.84 3i3tH1 LYS 27 HB2 0.00 0.03 0.12 -0.04 1.87 1.99 3i3tH1 LYS 27 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 3i3tH1 LYS 27 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 3i3tH1 LYS 27 HG3 -0.00 0.29 0.07 -0.04 1.46 1.78 3i3tH1 LYS 27 HD2 0.00 -0.13 -0.03 -0.04 1.69 1.49 3i3tH1 LYS 27 HD3 0.00 0.14 0.08 -0.04 1.68 1.87 3i3tH1 LYS 27 HE2 0.00 -0.04 -0.12 -0.04 2.99 2.79 3i3tH1 LYS 27 HE3 0.00 -0.13 -0.14 -0.04 2.99 2.68 3i3tH1 ALA 28 H -0.00 0.66 -0.20 -0.55 8.40 8.31 3i3tH1 ALA 28 HA -0.00 -0.02 0.58 -0.75 4.34 4.14 3i3tH1 ALA 28 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3i3tH1 LYS 29 H -0.01 0.58 -0.05 -0.55 8.42 8.38 3i3tH1 LYS 29 HA -0.01 -0.00 0.49 -0.75 4.32 4.05 3i3tH1 LYS 29 HB2 -0.02 0.06 0.02 -0.04 1.87 1.89 3i3tH1 LYS 29 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.78 3i3tH1 LYS 29 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.48 3i3tH1 LYS 29 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 3i3tH1 LYS 29 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 3i3tH1 LYS 29 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 3i3tH1 LYS 29 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.89 3i3tH1 LYS 29 HE3 -0.02 -0.09 -0.05 -0.04 2.99 2.79 3i3tH1 ILE 30 H -0.01 0.30 -0.32 -0.55 8.25 7.67 3i3tH1 ILE 30 HA -0.00 0.05 0.42 -0.75 4.18 3.90 3i3tH1 ILE 30 HB -0.00 0.07 0.02 -0.04 1.89 1.95 3i3tH1 ILE 30 HG12 -0.00 -0.03 -0.15 -0.04 1.49 1.27 3i3tH1 ILE 30 HG13 -0.01 0.11 -0.16 -0.04 1.21 1.10 3i3tH1 ILE 30 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.78 3i3tH1 ILE 30 HD13 -0.00 -0.03 -0.27 -0.04 0.88 0.53 3i3tH1 GLN 31 H -0.00 0.67 -0.05 -0.55 8.47 8.54 3i3tH1 GLN 31 HA 0.00 -0.08 0.57 -0.75 4.36 4.10 3i3tH1 GLN 31 HB2 0.00 0.07 0.09 -0.04 2.15 2.27 3i3tH1 GLN 31 HB3 -0.00 0.12 0.20 -0.04 2.02 2.29 3i3tH1 GLN 31 HG2 0.00 0.03 -0.26 -0.04 2.40 2.13 3i3tH1 GLN 31 HG3 0.00 -0.08 -0.26 -0.04 2.39 2.01 3i3tH1 GLN 31 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.84 3i3tH1 GLN 31 HE22 0.00 0.05 -0.25 -0.04 7.69 7.45 3i3tH1 ASP 32 H -0.00 0.53 -0.06 -0.55 8.40 8.32 3i3tH1 ASP 32 HA -0.00 -0.01 0.23 -0.75 4.63 4.10 3i3tH1 ASP 32 HB2 -0.00 0.09 0.12 -0.04 2.71 2.88 3i3tH1 ASP 32 HB3 -0.00 -0.04 0.06 -0.04 2.70 2.68 3i3tH1 LYS 33 H -0.00 0.28 -0.45 -0.55 8.42 7.69 3i3tH1 LYS 33 HA 0.00 0.07 0.43 -0.75 4.32 4.07 3i3tH1 LYS 33 HB2 -0.00 0.13 0.12 -0.04 1.87 2.08 3i3tH1 LYS 33 HB3 0.00 -0.01 0.00 -0.04 1.79 1.74 3i3tH1 LYS 33 HG2 0.01 -0.04 0.02 -0.04 1.46 1.40 3i3tH1 LYS 33 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 3i3tH1 LYS 33 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 3i3tH1 LYS 33 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3i3tH1 LYS 33 HE2 0.01 -0.08 0.07 -0.04 2.99 2.95 3i3tH1 LYS 33 HE3 0.00 -0.03 0.05 -0.04 2.99 2.98 3i3tH1 GLU 34 H 0.00 0.30 -0.10 -0.55 8.60 8.26 3i3tH1 GLU 34 HA 0.01 0.18 0.86 -0.75 4.29 4.58 3i3tH1 GLU 34 HB2 0.01 0.02 0.05 -0.04 2.09 2.12 3i3tH1 GLU 34 HB3 0.01 -0.08 0.01 -0.04 1.99 1.89 3i3tH1 GLU 34 HG2 0.01 -0.11 -0.01 -0.04 2.34 2.19 3i3tH1 GLU 34 HG3 0.01 -0.03 0.05 -0.04 2.34 2.34 3i3tH1 GLY 35 H 0.00 0.49 0.29 -0.55 8.43 8.67 3i3tH1 GLY 35 HA2 0.00 0.04 0.24 -0.51 4.01 3.78 3i3tH1 GLY 35 HA3 0.00 0.12 0.56 -0.51 4.01 4.18 3i3tH1 ILE 36 H 0.00 0.11 -0.00 -0.55 8.25 7.81 3i3tH1 ILE 36 HA 0.00 0.22 0.78 -0.75 4.18 4.44 3i3tH1 ILE 36 HB 0.01 -0.04 -0.05 -0.04 1.89 1.77 3i3tH1 ILE 36 HG12 0.01 0.07 -0.22 -0.04 1.49 1.31 3i3tH1 ILE 36 HG13 0.01 -0.02 -0.35 -0.04 1.21 0.81 3i3tH1 ILE 36 HG23 0.01 0.03 -0.19 -0.04 0.93 0.73 3i3tH1 ILE 36 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 3i3tH1 PRO 37 HA 0.00 0.12 0.22 -0.51 4.44 4.27 3i3tH1 PRO 37 HB2 0.00 -0.13 -0.02 -0.04 2.28 2.10 3i3tH1 PRO 37 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3i3tH1 PRO 37 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 3i3tH1 PRO 37 HG3 0.00 0.10 0.07 -0.04 2.03 2.16 3i3tH1 PRO 37 HD2 0.00 0.05 0.11 -0.04 3.68 3.80 3i3tH1 PRO 37 HD3 0.00 0.26 0.28 -0.04 3.65 4.16 3i3tH1 PRO 38 HA 0.00 0.11 0.56 -0.51 4.44 4.61 3i3tH1 PRO 38 HB2 0.00 -0.01 0.09 -0.04 2.28 2.33 3i3tH1 PRO 38 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 3i3tH1 PRO 38 HG2 0.00 0.03 0.06 -0.04 2.03 2.07 3i3tH1 PRO 38 HG3 0.00 0.11 -0.10 -0.04 2.03 2.00 3i3tH1 PRO 38 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 3i3tH1 PRO 38 HD3 0.00 0.19 0.15 -0.04 3.65 3.94 3i3tH1 ASP 39 H 0.00 0.11 -0.17 -0.55 8.40 7.80 3i3tH1 ASP 39 HA 0.01 0.08 0.08 -0.75 4.63 4.05 3i3tH1 ASP 39 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 3i3tH1 ASP 39 HB3 0.00 -0.03 0.07 -0.04 2.70 2.70 3i3tH1 GLN 40 H 0.00 0.20 -0.82 -0.55 8.47 7.31 3i3tH1 GLN 40 HA 0.01 0.18 0.95 -0.75 4.36 4.75 3i3tH1 GLN 40 HB2 0.01 0.08 -0.09 -0.04 2.15 2.11 3i3tH1 GLN 40 HB3 0.01 -0.07 0.12 -0.04 2.02 2.04 3i3tH1 GLN 40 HG2 0.00 -0.01 -0.26 -0.04 2.40 2.09 3i3tH1 GLN 40 HG3 0.00 -0.03 -0.08 -0.04 2.39 2.25 3i3tH1 GLN 40 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 3i3tH1 GLN 40 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 3i3tH1 GLN 41 H 0.01 0.51 0.05 -0.55 8.47 8.49 3i3tH1 GLN 41 HA 0.01 0.07 0.59 -0.75 4.36 4.27 3i3tH1 GLN 41 HB2 0.01 0.02 0.18 -0.04 2.15 2.31 3i3tH1 GLN 41 HB3 0.01 -0.06 -0.10 -0.04 2.02 1.83 3i3tH1 GLN 41 HG2 0.01 -0.05 -0.11 -0.04 2.40 2.21 3i3tH1 GLN 41 HG3 0.01 0.27 -0.10 -0.04 2.39 2.52 3i3tH1 GLN 41 HE21 0.00 0.07 -0.00 -0.04 6.97 7.00 3i3tH1 GLN 41 HE22 0.00 0.40 -0.35 -0.04 7.69 7.71 3i3tH1 ARG 42 H 0.01 0.72 0.41 -0.55 8.46 9.05 3i3tH1 ARG 42 HA 0.01 0.13 0.80 -0.75 4.34 4.53 3i3tH1 ARG 42 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 3i3tH1 ARG 42 HB3 0.01 -0.05 -0.06 -0.04 1.80 1.66 3i3tH1 ARG 42 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.54 3i3tH1 ARG 42 HG3 0.01 0.04 -0.39 -0.04 1.67 1.29 3i3tH1 ARG 42 HD2 0.01 -0.06 -0.19 -0.04 3.22 2.93 3i3tH1 ARG 42 HD3 0.01 0.08 -0.33 -0.04 3.22 2.94 3i3tH1 LEU 43 H -0.00 0.19 0.12 -0.55 8.37 8.13 3i3tH1 LEU 43 HA 0.03 0.38 0.97 -0.75 4.35 4.98 3i3tH1 LEU 43 HB2 -0.02 -0.06 0.10 -0.04 1.64 1.62 3i3tH1 LEU 43 HB3 -0.01 -0.00 -0.09 -0.04 1.64 1.50 3i3tH1 LEU 43 HG -0.02 -0.05 -0.13 -0.04 1.64 1.40 3i3tH1 LEU 43 HD13 0.01 0.03 -0.21 -0.04 0.93 0.71 3i3tH1 LEU 43 HD23 -0.00 -0.02 -0.30 -0.04 0.89 0.53 3i3tH1 ILE 44 H 0.09 0.73 0.36 -0.55 8.25 8.88 3i3tH1 ILE 44 HA 0.03 0.37 1.21 -0.75 4.18 5.04 3i3tH1 ILE 44 HB 0.06 0.01 0.04 -0.04 1.89 1.96 3i3tH1 ILE 44 HG12 0.00 0.01 -0.29 -0.04 1.49 1.17 3i3tH1 ILE 44 HG13 0.02 -0.06 -0.71 -0.04 1.21 0.42 3i3tH1 ILE 44 HG23 -0.00 -0.01 -0.34 -0.04 0.93 0.53 3i3tH1 ILE 44 HD13 0.01 0.02 -0.19 -0.04 0.88 0.67 3i3tH1 PHE 45 H 0.10 0.77 0.26 -0.55 8.34 8.91 3i3tH1 PHE 45 HA 0.07 0.18 0.90 -0.75 4.62 5.01 3i3tH1 PHE 45 HB2 -0.04 -0.02 -0.08 -0.04 3.15 2.96 3i3tH1 PHE 45 HB3 -0.12 0.02 0.06 -0.04 3.06 2.98 3i3tH1 PHE 45 HD2 0.01 0.12 -0.07 -0.04 7.28 7.29 3i3tH1 PHE 45 HE2 0.05 0.03 -0.03 -0.04 7.38 7.39 3i3tH1 PHE 45 HZ 0.04 0.04 0.01 -0.04 7.32 7.36 3i3tH1 ALA 46 H -0.36 0.24 0.16 -0.55 8.40 7.89 3i3tH1 ALA 46 HA -0.33 0.05 0.34 -0.75 4.34 3.65 3i3tH1 ALA 46 HB3 -0.60 0.07 0.01 -0.04 1.41 0.85 3i3tH1 GLY 47 H -0.09 0.00 -0.43 -0.55 8.43 7.37 3i3tH1 GLY 47 HA2 -0.06 -0.02 0.19 -0.51 4.01 3.61 3i3tH1 GLY 47 HA3 -0.05 0.12 0.21 -0.51 4.01 3.78 3i3tH1 LYS 48 H -0.01 0.45 -0.50 -0.55 8.42 7.81 3i3tH1 LYS 48 HA 0.01 0.14 0.82 -0.75 4.32 4.54 3i3tH1 LYS 48 HB2 0.06 0.15 0.03 -0.04 1.87 2.07 3i3tH1 LYS 48 HB3 0.05 -0.00 -0.07 -0.04 1.79 1.73 3i3tH1 LYS 48 HG2 0.05 -0.02 -0.05 -0.04 1.46 1.40 3i3tH1 LYS 48 HG3 0.04 0.12 -0.16 -0.04 1.46 1.42 3i3tH1 LYS 48 HD2 0.09 -0.03 -0.01 -0.04 1.69 1.70 3i3tH1 LYS 48 HD3 0.15 0.04 -0.00 -0.04 1.68 1.83 3i3tH1 LYS 48 HE2 0.37 -0.01 -0.04 -0.04 2.99 3.26 3i3tH1 LYS 48 HE3 0.17 -0.01 -0.01 -0.04 2.99 3.10 3i3tH1 GLN 49 H 0.01 0.17 0.15 -0.55 8.47 8.25 3i3tH1 GLN 49 HA -0.02 0.23 0.84 -0.75 4.36 4.66 3i3tH1 GLN 49 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 3i3tH1 GLN 49 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 3i3tH1 GLN 49 HG2 -0.00 0.09 -0.08 -0.04 2.40 2.36 3i3tH1 GLN 49 HG3 -0.00 0.01 -0.09 -0.04 2.39 2.27 3i3tH1 GLN 49 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.87 3i3tH1 GLN 49 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 3i3tH1 LEU 50 H -0.08 0.64 0.31 -0.55 8.37 8.69 3i3tH1 LEU 50 HA -0.36 0.05 0.43 -0.75 4.35 3.72 3i3tH1 LEU 50 HB2 -0.12 0.07 0.14 -0.04 1.64 1.69 3i3tH1 LEU 50 HB3 -0.11 -0.07 -0.17 -0.04 1.64 1.26 3i3tH1 LEU 50 HG -0.46 -0.04 -0.12 -0.04 1.64 0.97 3i3tH1 LEU 50 HD13 -0.73 0.04 -0.13 -0.04 0.93 0.06 3i3tH1 LEU 50 HD23 -0.13 -0.01 -0.18 -0.04 0.89 0.53 3i3tH1 GLU 51 H 0.25 0.13 0.12 -0.55 8.60 8.55 3i3tH1 GLU 51 HA 0.05 0.19 0.84 -0.75 4.29 4.62 3i3tH1 GLU 51 HB2 0.12 -0.08 0.02 -0.04 2.09 2.12 3i3tH1 GLU 51 HB3 0.07 0.09 0.04 -0.04 1.99 2.14 3i3tH1 GLU 51 HG2 0.09 0.07 -0.14 -0.04 2.34 2.32 3i3tH1 GLU 51 HG3 0.20 0.00 0.05 -0.04 2.34 2.55 3i3tH1 ASP 52 H 0.04 0.23 0.15 -0.55 8.40 8.27 3i3tH1 ASP 52 HA 0.03 -0.16 0.54 -0.75 4.63 4.29 3i3tH1 ASP 52 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 3i3tH1 ASP 52 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 3i3tH1 GLY 53 H 0.03 -0.06 0.26 -0.55 8.43 8.12 3i3tH1 GLY 53 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 3i3tH1 GLY 53 HA3 0.02 0.24 0.83 -0.51 4.01 4.59 3i3tH1 ARG 54 H 0.06 0.38 -0.16 -0.55 8.46 8.20 3i3tH1 ARG 54 HA -0.01 0.18 0.72 -0.75 4.34 4.47 3i3tH1 ARG 54 HB2 0.20 0.03 0.01 -0.04 1.90 2.10 3i3tH1 ARG 54 HB3 -0.11 -0.05 0.16 -0.04 1.80 1.76 3i3tH1 ARG 54 HG2 0.10 0.05 -0.04 -0.04 1.67 1.75 3i3tH1 ARG 54 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 3i3tH1 ARG 54 HD2 -0.04 0.04 -0.03 -0.04 3.22 3.15 3i3tH1 ARG 54 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.12 3i3tH1 THR 55 H -0.03 0.16 0.19 -0.55 8.28 8.05 3i3tH1 THR 55 HA 0.02 0.26 0.94 -0.75 4.39 4.86 3i3tH1 THR 55 HB -0.01 0.08 -0.05 -0.04 4.32 4.30 3i3tH1 THR 55 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 3i3tH1 LEU 56 H 0.00 0.60 0.08 -0.55 8.37 8.51 3i3tH1 LEU 56 HA 0.02 0.01 0.24 -0.75 4.35 3.86 3i3tH1 LEU 56 HB2 -0.03 0.03 0.03 -0.04 1.64 1.63 3i3tH1 LEU 56 HB3 -0.05 0.12 -0.06 -0.04 1.64 1.60 3i3tH1 LEU 56 HG -0.09 0.01 -0.10 -0.04 1.64 1.42 3i3tH1 LEU 56 HD13 -0.03 0.02 -0.15 -0.04 0.93 0.73 3i3tH1 LEU 56 HD23 -0.05 0.00 -0.14 -0.04 0.89 0.67 3i3tH1 SER 57 H -0.01 0.37 -0.16 -0.55 8.46 8.11 3i3tH1 SER 57 HA -0.02 0.06 0.52 -0.75 4.49 4.29 3i3tH1 SER 57 HB2 -0.02 0.17 0.13 -0.04 3.95 4.18 3i3tH1 SER 57 HB3 -0.03 -0.11 0.09 -0.04 3.93 3.85 3i3tH1 ASP 58 H -0.05 0.18 -0.13 -0.55 8.40 7.86 3i3tH1 ASP 58 HA -0.12 0.05 0.30 -0.75 4.63 4.12 3i3tH1 ASP 58 HB2 -0.25 0.08 0.17 -0.04 2.71 2.68 3i3tH1 ASP 58 HB3 -0.37 0.04 0.08 -0.04 2.70 2.40 3i3tH1 TYR 59 H 0.04 0.21 -0.60 -0.55 8.29 7.38 3i3tH1 TYR 59 HA 0.04 0.17 0.71 -0.75 4.56 4.72 3i3tH1 TYR 59 HB2 -0.10 0.02 -0.05 -0.04 3.06 2.89 3i3tH1 TYR 59 HB3 -0.01 0.02 -0.02 -0.04 2.98 2.93 3i3tH1 TYR 59 HD2 0.03 0.06 -0.10 -0.04 7.15 7.09 3i3tH1 TYR 59 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 3i3tH1 ASN 60 H 0.03 0.42 -0.14 -0.55 8.53 8.29 3i3tH1 ASN 60 HA 0.02 0.02 0.30 -0.75 4.76 4.35 3i3tH1 ASN 60 HB2 0.08 -0.01 -0.31 -0.04 2.88 2.60 3i3tH1 ASN 60 HB3 0.15 0.11 0.32 -0.04 2.79 3.32 3i3tH1 ASN 60 HD21 0.04 -0.04 0.01 -0.04 7.03 6.99 3i3tH1 ASN 60 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 3i3tH1 ILE 61 H -0.06 0.55 0.03 -0.55 8.25 8.22 3i3tH1 ILE 61 HA -0.32 0.08 0.64 -0.75 4.18 3.83 3i3tH1 ILE 61 HB -0.17 -0.03 0.12 -0.04 1.89 1.77 3i3tH1 ILE 61 HG12 -1.42 0.03 -0.13 -0.04 1.49 -0.08 3i3tH1 ILE 61 HG13 -0.41 0.00 -0.25 -0.04 1.21 0.51 3i3tH1 ILE 61 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.43 3i3tH1 ILE 61 HD13 -0.29 -0.03 -0.11 -0.04 0.88 0.41 3i3tH1 GLN 62 H -0.00 0.20 0.14 -0.55 8.47 8.25 3i3tH1 GLN 62 HA -0.02 0.13 0.65 -0.75 4.36 4.36 3i3tH1 GLN 62 HB2 0.04 0.10 -0.00 -0.04 2.15 2.25 3i3tH1 GLN 62 HB3 0.02 -0.08 0.12 -0.04 2.02 2.03 3i3tH1 GLN 62 HG2 0.03 0.04 -0.29 -0.04 2.40 2.14 3i3tH1 GLN 62 HG3 0.06 0.04 0.01 -0.04 2.39 2.47 3i3tH1 GLN 62 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3i3tH1 GLN 62 HE22 0.04 0.07 -0.02 -0.04 7.69 7.73 3i3tH1 LYS 63 H -0.01 0.10 0.11 -0.55 8.42 8.07 3i3tH1 LYS 63 HA -0.04 0.07 0.51 -0.75 4.32 4.11 3i3tH1 LYS 63 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.97 3i3tH1 LYS 63 HB3 0.00 -0.03 0.19 -0.04 1.79 1.91 3i3tH1 LYS 63 HG2 0.03 0.00 -0.18 -0.04 1.46 1.27 3i3tH1 LYS 63 HG3 0.01 0.04 -0.07 -0.04 1.46 1.40 3i3tH1 LYS 63 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 3i3tH1 LYS 63 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3i3tH1 LYS 63 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 3i3tH1 LYS 63 HE3 0.03 0.00 -0.02 -0.04 2.99 2.95 3i3tH1 GLU 64 H -0.05 0.66 0.39 -0.55 8.60 9.05 3i3tH1 GLU 64 HA 0.16 0.04 0.40 -0.75 4.29 4.13 3i3tH1 GLU 64 HB2 0.11 0.21 0.14 -0.04 2.09 2.52 3i3tH1 GLU 64 HB3 0.21 -0.05 0.20 -0.04 1.99 2.31 3i3tH1 GLU 64 HG2 0.26 0.00 0.03 -0.04 2.34 2.59 3i3tH1 GLU 64 HG3 0.09 -0.08 -0.18 -0.04 2.34 2.13 3i3tH1 SER 65 H 0.05 0.40 -0.28 -0.55 8.46 8.09 3i3tH1 SER 65 HA 0.22 0.04 0.55 -0.75 4.49 4.55 3i3tH1 SER 65 HB2 -0.03 0.05 0.05 -0.04 3.95 3.97 3i3tH1 SER 65 HB3 0.06 -0.02 -0.08 -0.04 3.93 3.85 3i3tH1 THR 66 H 0.23 0.13 0.20 -0.55 8.28 8.29 3i3tH1 THR 66 HA 0.13 0.28 0.98 -0.75 4.39 5.03 3i3tH1 THR 66 HB -0.03 -0.06 0.13 -0.04 4.32 4.33 3i3tH1 THR 66 HG23 -0.15 0.00 -0.11 -0.04 1.22 0.92 3i3tH1 LEU 67 H 0.02 0.80 0.34 -0.55 8.37 8.98 3i3tH1 LEU 67 HA 0.15 0.20 0.83 -0.75 4.35 4.77 3i3tH1 LEU 67 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 3i3tH1 LEU 67 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.51 3i3tH1 LEU 67 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 3i3tH1 LEU 67 HD13 -0.07 0.04 -0.31 -0.04 0.93 0.54 3i3tH1 LEU 67 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.62 3i3tH1 HIS 68 H 0.16 0.45 0.33 -0.55 8.41 8.81 3i3tH1 HIS 68 HA 0.03 0.16 0.90 -0.75 4.63 4.97 3i3tH1 HIS 68 HB2 0.02 -0.02 0.17 -0.04 3.26 3.40 3i3tH1 HIS 68 HB3 0.01 0.06 -0.02 -0.04 3.20 3.21 3i3tH1 HIS 68 HD2 0.01 0.04 -0.03 -0.04 6.97 6.95 3i3tH1 HIS 68 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 3i3tH1 LEU 69 H 0.08 0.61 0.31 -0.55 8.37 8.83 3i3tH1 LEU 69 HA 0.04 0.24 1.01 -0.75 4.35 4.89 3i3tH1 LEU 69 HB2 0.03 -0.05 -0.03 -0.04 1.64 1.55 3i3tH1 LEU 69 HB3 0.03 -0.06 0.19 -0.04 1.64 1.77 3i3tH1 LEU 69 HG 0.02 0.02 -0.17 -0.04 1.64 1.46 3i3tH1 LEU 69 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 3i3tH1 LEU 69 HD23 0.01 -0.05 -0.06 -0.04 0.89 0.75 3i3tH1 VAL 70 H 0.03 0.66 0.41 -0.55 8.24 8.79 3i3tH1 VAL 70 HA 0.02 0.06 0.57 -0.75 4.13 4.02 3i3tH1 VAL 70 HB 0.01 0.01 0.10 -0.04 2.12 2.20 3i3tH1 VAL 70 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 3i3tH1 VAL 70 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 3i3tH1 LEU 71 H 0.01 0.10 0.10 -0.55 8.37 8.03 3i3tH1 LEU 71 HA 0.01 0.33 0.94 -0.75 4.35 4.88 3i3tH1 LEU 71 HB2 0.01 0.03 0.09 -0.04 1.64 1.72 3i3tH1 LEU 71 HB3 0.01 0.05 0.24 -0.04 1.64 1.89 3i3tH1 LEU 71 HG 0.01 -0.10 -0.15 -0.04 1.64 1.36 3i3tH1 LEU 71 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 3i3tH1 LEU 71 HD23 0.01 0.05 -0.24 -0.04 0.89 0.67 3i3tH1 ARG 72 H 0.01 0.21 0.20 -0.55 8.46 8.32 3i3tH1 ARG 72 HA 0.00 0.15 0.72 -0.75 4.34 4.46 3i3tH1 ARG 72 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 3i3tH1 ARG 72 HB3 0.00 -0.04 -0.06 -0.04 1.80 1.66 3i3tH1 ARG 72 HG2 0.01 0.01 -0.08 -0.04 1.67 1.57 3i3tH1 ARG 72 HG3 0.01 0.04 -0.23 -0.04 1.67 1.44 3i3tH1 ARG 72 HD2 0.01 0.05 -0.01 -0.04 3.22 3.22 3i3tH1 ARG 72 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.10 3i3tH1 LEU 73 H 0.00 0.23 -0.01 -0.55 8.37 8.05 3i3tH1 LEU 73 HA 0.00 0.18 0.84 -0.75 4.35 4.62 3i3tH1 LEU 73 HB2 0.00 -0.01 -0.03 -0.04 1.64 1.57 3i3tH1 LEU 73 HB3 0.00 -0.02 0.19 -0.04 1.64 1.78 3i3tH1 LEU 73 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 3i3tH1 LEU 73 HD13 0.00 0.00 0.04 -0.04 0.93 0.94 3i3tH1 LEU 73 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3i3tH1 ARG 74 H 0.00 0.16 -0.08 -0.55 8.46 7.99 3i3tH1 ARG 74 HA 0.00 0.04 0.34 -0.75 4.34 3.96 3i3tH1 ARG 74 HB2 0.00 0.01 0.07 -0.04 1.90 1.94 3i3tH1 ARG 74 HB3 0.00 0.02 0.05 -0.04 1.80 1.83 3i3tH1 ARG 74 HG2 0.00 -0.00 -0.06 -0.04 1.67 1.57 3i3tH1 ARG 74 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 3i3tH1 ARG 74 HD2 0.00 0.02 -0.01 -0.04 3.22 3.20 3i3tH1 ARG 74 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 3i3tH1 GLY 75 H 0.00 0.23 0.12 -0.55 8.43 8.24 3i3tH1 GLY 75 HA2 0.00 0.18 0.36 -0.51 4.01 4.04 3i3tH1 GLY 75 HA3 0.00 0.08 0.22 -0.51 4.01 3.81