============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 10 1.000 2.411 -4.490 -15.493 -99.200 -91.000 TYR 13 0.840 9.712 -9.283 -13.253 -99.200 -91.000 PHE 36 1.000 3.595 -11.283 -5.633 -99.200 -91.000 PHE 50 1.000 -1.777 -14.327 -19.686 -99.200 -91.000 PHE 63 1.000 -0.249 -0.862 -12.978 -99.200 -91.000 PHE 66 1.000 0.906 -7.360 -11.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1oA18 LYS 1 HA 0.04 -0.02 0.21 -0.75 4.32 3.79 1d1oA18 LYS 1 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 1d1oA18 LYS 1 HB3 0.03 -0.04 0.14 -0.04 1.79 1.89 1d1oA18 LYS 1 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.33 1d1oA18 LYS 1 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.41 1d1oA18 LYS 1 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 1d1oA18 LYS 1 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 1d1oA18 LYS 1 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1d1oA18 LYS 1 HE3 0.03 0.03 0.00 -0.04 2.99 3.00 1d1oA18 SER 2 H 0.05 0.23 0.10 -0.55 8.46 8.28 1d1oA18 SER 2 HA 0.08 -0.02 0.22 -0.75 4.49 4.02 1d1oA18 SER 2 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 1d1oA18 SER 2 HB3 0.08 -0.09 0.07 -0.04 3.93 3.95 1d1oA18 PRO 3 HA 0.14 0.02 0.32 -0.51 4.44 4.41 1d1oA18 PRO 3 HB2 0.09 0.06 -0.02 -0.04 2.28 2.36 1d1oA18 PRO 3 HB3 0.09 0.01 0.03 -0.04 2.02 2.12 1d1oA18 PRO 3 HG2 0.04 0.08 0.00 -0.04 2.03 2.11 1d1oA18 PRO 3 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 1d1oA18 PRO 3 HD2 0.05 0.20 -0.26 -0.04 3.68 3.64 1d1oA18 PRO 3 HD3 0.04 0.14 0.09 -0.04 3.65 3.88 1d1oA18 GLU 4 H 0.09 0.54 -0.30 -0.55 8.60 8.38 1d1oA18 GLU 4 HA 0.08 0.02 0.41 -0.75 4.29 4.06 1d1oA18 GLU 4 HB2 0.05 0.16 0.14 -0.04 2.09 2.41 1d1oA18 GLU 4 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1d1oA18 GLU 4 HG2 0.05 -0.04 -0.00 -0.04 2.34 2.31 1d1oA18 GLU 4 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 1d1oA18 GLU 5 H 0.09 0.45 -0.05 -0.55 8.60 8.55 1d1oA18 GLU 5 HA 0.07 0.03 0.43 -0.75 4.29 4.07 1d1oA18 GLU 5 HB2 0.11 0.08 0.11 -0.04 2.09 2.35 1d1oA18 GLU 5 HB3 0.08 -0.01 0.02 -0.04 1.99 2.04 1d1oA18 GLU 5 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 1d1oA18 GLU 5 HG3 0.07 0.15 -0.12 -0.04 2.34 2.40 1d1oA18 LEU 6 H 0.17 0.73 -0.10 -0.55 8.37 8.63 1d1oA18 LEU 6 HA 0.29 -0.00 0.33 -0.75 4.35 4.21 1d1oA18 LEU 6 HB2 0.30 0.08 0.03 -0.04 1.64 2.01 1d1oA18 LEU 6 HB3 0.52 -0.06 -0.03 -0.04 1.64 2.02 1d1oA18 LEU 6 HG 0.21 0.08 0.00 -0.04 1.64 1.90 1d1oA18 LEU 6 HD13 0.13 -0.04 -0.25 -0.04 0.93 0.74 1d1oA18 LEU 6 HD23 0.42 -0.01 -0.07 -0.04 0.89 1.19 1d1oA18 LYS 7 H 0.23 0.62 -0.19 -0.55 8.42 8.53 1d1oA18 LYS 7 HA 0.08 -0.05 0.50 -0.75 4.32 4.10 1d1oA18 LYS 7 HB2 0.15 0.09 0.15 -0.04 1.87 2.22 1d1oA18 LYS 7 HB3 0.00 0.12 0.18 -0.04 1.79 2.05 1d1oA18 LYS 7 HG2 -0.28 0.00 -0.15 -0.04 1.46 0.98 1d1oA18 LYS 7 HG3 -1.26 -0.08 0.05 -0.04 1.46 0.13 1d1oA18 LYS 7 HD2 -0.19 -0.01 -0.02 -0.04 1.69 1.43 1d1oA18 LYS 7 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 1d1oA18 LYS 7 HE2 -0.14 -0.00 -0.02 -0.04 2.99 2.78 1d1oA18 LYS 7 HE3 -0.22 0.01 -0.04 -0.04 2.99 2.70 1d1oA18 GLY 8 H 0.07 0.67 -0.10 -0.55 8.43 8.52 1d1oA18 GLY 8 HA2 0.00 -0.01 0.39 -0.51 4.01 3.87 1d1oA18 GLY 8 HA3 0.03 0.06 0.34 -0.51 4.01 3.94 1d1oA18 ILE 9 H 0.11 0.71 -0.04 -0.55 8.25 8.47 1d1oA18 ILE 9 HA 0.09 -0.00 0.41 -0.75 4.18 3.93 1d1oA18 ILE 9 HB 0.21 0.08 0.18 -0.04 1.89 2.31 1d1oA18 ILE 9 HG12 0.10 -0.03 0.02 -0.04 1.49 1.53 1d1oA18 ILE 9 HG13 0.10 0.14 0.04 -0.04 1.21 1.44 1d1oA18 ILE 9 HG23 0.23 -0.01 -0.12 -0.04 0.93 0.99 1d1oA18 ILE 9 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 1d1oA18 PHE 10 H 0.21 0.74 -0.04 -0.55 8.34 8.70 1d1oA18 PHE 10 HA -0.18 -0.08 0.32 -0.75 4.62 3.92 1d1oA18 PHE 10 HB2 -0.68 -0.03 0.08 -0.04 3.15 2.48 1d1oA18 PHE 10 HB3 -0.11 0.15 0.23 -0.04 3.06 3.28 1d1oA18 PHE 10 HD2 -1.01 0.06 -0.09 -0.04 7.28 6.21 1d1oA18 PHE 10 HE2 -0.03 0.05 -0.16 -0.04 7.38 7.19 1d1oA18 PHE 10 HZ 0.07 -0.00 -0.48 -0.04 7.32 6.87 1d1oA18 GLU 11 H 0.11 0.76 -0.16 -0.55 8.60 8.76 1d1oA18 GLU 11 HA -0.08 0.17 0.44 -0.75 4.29 4.06 1d1oA18 GLU 11 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 1d1oA18 GLU 11 HB3 -0.02 0.08 0.17 -0.04 1.99 2.17 1d1oA18 GLU 11 HG2 -0.04 -0.03 -0.09 -0.04 2.34 2.14 1d1oA18 GLU 11 HG3 -0.02 0.07 0.10 -0.04 2.34 2.45 1d1oA18 LYS 12 H -0.05 0.67 -0.04 -0.55 8.42 8.44 1d1oA18 LYS 12 HA -0.11 -0.01 0.47 -0.75 4.32 3.92 1d1oA18 LYS 12 HB2 -0.14 0.11 0.20 -0.04 1.87 2.00 1d1oA18 LYS 12 HB3 -0.20 -0.07 0.02 -0.04 1.79 1.49 1d1oA18 LYS 12 HG2 -0.08 -0.06 0.03 -0.04 1.46 1.31 1d1oA18 LYS 12 HG3 -0.06 0.11 0.09 -0.04 1.46 1.56 1d1oA18 LYS 12 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.51 1d1oA18 LYS 12 HD3 -0.05 0.01 -0.14 -0.04 1.68 1.46 1d1oA18 LYS 12 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.81 1d1oA18 LYS 12 HE3 -0.15 0.01 -0.02 -0.04 2.99 2.78 1d1oA18 TYR 13 H -0.04 0.64 -0.06 -0.55 8.29 8.28 1d1oA18 TYR 13 HA -0.11 -0.01 0.46 -0.75 4.56 4.15 1d1oA18 TYR 13 HB2 -0.25 0.13 0.13 -0.04 3.06 3.03 1d1oA18 TYR 13 HB3 -0.16 -0.10 -0.02 -0.04 2.98 2.66 1d1oA18 TYR 13 HD2 -0.07 0.03 -0.10 -0.04 7.15 6.97 1d1oA18 TYR 13 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.69 1d1oA18 ALA 14 H -0.31 0.74 0.02 -0.55 8.40 8.30 1d1oA18 ALA 14 HA -0.18 -0.07 0.41 -0.75 4.34 3.75 1d1oA18 ALA 14 HB3 -0.46 -0.04 -0.03 -0.04 1.41 0.84 1d1oA18 ALA 15 H -0.12 0.73 -0.15 -0.55 8.40 8.31 1d1oA18 ALA 15 HA -0.05 0.02 -0.16 -0.75 4.34 3.40 1d1oA18 ALA 15 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 1d1oA18 LYS 16 H -0.07 0.62 -0.48 -0.55 8.42 7.93 1d1oA18 LYS 16 HA -0.05 -0.01 0.49 -0.75 4.32 4.01 1d1oA18 LYS 16 HB2 -0.02 0.09 0.15 -0.04 1.87 2.05 1d1oA18 LYS 16 HB3 -0.03 -0.12 0.10 -0.04 1.79 1.70 1d1oA18 LYS 16 HG2 -0.08 -0.09 0.07 -0.04 1.46 1.32 1d1oA18 LYS 16 HG3 -0.11 0.30 0.17 -0.04 1.46 1.78 1d1oA18 LYS 16 HD2 -0.19 -0.04 -0.00 -0.04 1.69 1.42 1d1oA18 LYS 16 HD3 -0.04 -0.01 0.10 -0.04 1.68 1.69 1d1oA18 LYS 16 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1d1oA18 LYS 16 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1d1oA18 GLU 17 H -0.04 0.72 -0.19 -0.55 8.60 8.55 1d1oA18 GLU 17 HA -0.01 0.06 0.67 -0.75 4.29 4.25 1d1oA18 GLU 17 HB2 -0.01 0.21 0.18 -0.04 2.09 2.42 1d1oA18 GLU 17 HB3 -0.00 -0.11 0.21 -0.04 1.99 2.05 1d1oA18 GLU 17 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 1d1oA18 GLU 17 HG3 -0.02 0.15 0.08 -0.04 2.34 2.51 1d1oA18 GLY 18 H -0.02 0.57 -0.67 -0.55 8.43 7.76 1d1oA18 GLY 18 HA2 -0.02 0.05 0.36 -0.51 4.01 3.89 1d1oA18 GLY 18 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 1d1oA18 ASP 19 H -0.00 0.60 -0.08 -0.55 8.40 8.37 1d1oA18 ASP 19 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1d1oA18 ASP 19 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 1d1oA18 ASP 19 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 1d1oA18 PRO 20 HA -0.04 0.16 0.30 -0.51 4.44 4.36 1d1oA18 PRO 20 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.25 1d1oA18 PRO 20 HB3 -0.02 0.10 0.12 -0.04 2.02 2.18 1d1oA18 PRO 20 HG2 0.02 -0.05 0.04 -0.04 2.03 2.00 1d1oA18 PRO 20 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1d1oA18 PRO 20 HD2 0.02 -0.02 0.21 -0.04 3.68 3.85 1d1oA18 PRO 20 HD3 -0.00 0.35 0.30 -0.04 3.65 4.26 1d1oA18 ASN 21 H 0.07 0.10 -0.32 -0.55 8.53 7.83 1d1oA18 ASN 21 HA 0.31 0.18 0.62 -0.75 4.76 5.11 1d1oA18 ASN 21 HB2 0.14 -0.10 0.18 -0.04 2.88 3.06 1d1oA18 ASN 21 HB3 0.08 0.06 0.01 -0.04 2.79 2.89 1d1oA18 ASN 21 HD21 0.15 -0.15 -0.09 -0.04 7.03 6.90 1d1oA18 ASN 21 HD22 0.09 0.04 -0.10 -0.04 7.74 7.73 1d1oA18 GLN 22 H 0.07 0.43 -0.41 -0.55 8.47 8.02 1d1oA18 GLN 22 HA 0.36 0.15 0.83 -0.75 4.36 4.94 1d1oA18 GLN 22 HB2 0.14 -0.03 -0.48 -0.04 2.15 1.74 1d1oA18 GLN 22 HB3 0.08 0.06 -0.17 -0.04 2.02 1.95 1d1oA18 GLN 22 HG2 0.11 0.01 -0.43 -0.04 2.40 2.04 1d1oA18 GLN 22 HG3 0.16 -0.05 -0.56 -0.04 2.39 1.89 1d1oA18 GLN 22 HE21 0.10 -0.06 -0.11 -0.04 6.97 6.85 1d1oA18 GLN 22 HE22 0.07 0.04 -0.08 -0.04 7.69 7.68 1d1oA18 LEU 23 H 0.19 0.60 0.15 -0.55 8.37 8.77 1d1oA18 LEU 23 HA -0.04 0.16 0.81 -0.75 4.35 4.53 1d1oA18 LEU 23 HB2 0.20 -0.03 0.12 -0.04 1.64 1.89 1d1oA18 LEU 23 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.56 1d1oA18 LEU 23 HG -0.72 -0.00 -0.23 -0.04 1.64 0.64 1d1oA18 LEU 23 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 1d1oA18 LEU 23 HD23 -0.33 0.06 -0.12 -0.04 0.89 0.45 1d1oA18 SER 24 H 0.04 0.16 0.17 -0.55 8.46 8.28 1d1oA18 SER 24 HA 0.15 0.26 0.78 -0.75 4.49 4.92 1d1oA18 SER 24 HB2 -0.02 0.05 0.22 -0.04 3.95 4.16 1d1oA18 SER 24 HB3 0.03 0.17 0.17 -0.04 3.93 4.25 1d1oA18 LYS 25 H -0.30 0.38 0.20 -0.55 8.42 8.15 1d1oA18 LYS 25 HA -0.77 0.09 0.52 -0.75 4.32 3.41 1d1oA18 LYS 25 HB2 -0.77 0.04 0.03 -0.04 1.87 1.12 1d1oA18 LYS 25 HB3 -1.84 0.09 0.10 -0.04 1.79 0.10 1d1oA18 LYS 25 HG2 -0.25 -0.00 -0.09 -0.04 1.46 1.08 1d1oA18 LYS 25 HG3 -0.33 0.07 -0.01 -0.04 1.46 1.15 1d1oA18 LYS 25 HD2 -0.26 0.16 0.14 -0.04 1.69 1.70 1d1oA18 LYS 25 HD3 -0.18 -0.25 0.18 -0.04 1.68 1.38 1d1oA18 LYS 25 HE2 -0.07 0.04 0.06 -0.04 2.99 2.99 1d1oA18 LYS 25 HE3 -0.10 -0.02 0.03 -0.04 2.99 2.86 1d1oA18 GLU 26 H -0.13 0.10 -0.17 -0.55 8.60 7.85 1d1oA18 GLU 26 HA -0.07 0.12 0.43 -0.75 4.29 4.02 1d1oA18 GLU 26 HB2 -0.06 0.04 0.09 -0.04 2.09 2.13 1d1oA18 GLU 26 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.97 1d1oA18 GLU 26 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.13 1d1oA18 GLU 26 HG3 -0.03 0.01 0.02 -0.04 2.34 2.31 1d1oA18 GLU 27 H -0.02 0.00 -0.21 -0.55 8.60 7.83 1d1oA18 GLU 27 HA 0.01 0.11 0.34 -0.75 4.29 4.00 1d1oA18 GLU 27 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 1d1oA18 GLU 27 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 1d1oA18 GLU 27 HG2 -0.02 0.15 -0.21 -0.04 2.34 2.22 1d1oA18 GLU 27 HG3 0.04 -0.05 -0.07 -0.04 2.34 2.22 1d1oA18 LEU 28 H 0.06 0.61 -0.28 -0.55 8.37 8.21 1d1oA18 LEU 28 HA 0.13 0.01 0.31 -0.75 4.35 4.05 1d1oA18 LEU 28 HB2 0.37 0.02 -0.02 -0.04 1.64 1.97 1d1oA18 LEU 28 HB3 0.23 0.04 0.11 -0.04 1.64 1.98 1d1oA18 LEU 28 HG 0.45 -0.03 -0.07 -0.04 1.64 1.95 1d1oA18 LEU 28 HD13 0.25 0.00 -0.24 -0.04 0.93 0.90 1d1oA18 LEU 28 HD23 0.34 -0.01 -0.02 -0.04 0.89 1.16 1d1oA18 LYS 29 H 0.00 0.66 -0.12 -0.55 8.42 8.40 1d1oA18 LYS 29 HA 0.04 -0.00 0.52 -0.75 4.32 4.12 1d1oA18 LYS 29 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 1d1oA18 LYS 29 HB3 -0.02 0.09 0.16 -0.04 1.79 1.97 1d1oA18 LYS 29 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.26 1d1oA18 LYS 29 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1d1oA18 LYS 29 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1d1oA18 LYS 29 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1d1oA18 LYS 29 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1d1oA18 LYS 29 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1d1oA18 LEU 30 H -0.02 0.63 -0.14 -0.55 8.37 8.30 1d1oA18 LEU 30 HA -0.01 -0.01 0.26 -0.75 4.35 3.84 1d1oA18 LEU 30 HB2 0.01 0.03 0.09 -0.04 1.64 1.74 1d1oA18 LEU 30 HB3 -0.00 0.07 0.18 -0.04 1.64 1.85 1d1oA18 LEU 30 HG 0.16 -0.01 -0.16 -0.04 1.64 1.58 1d1oA18 LEU 30 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1d1oA18 LEU 30 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.98 1d1oA18 LEU 31 H -0.27 0.67 -0.02 -0.55 8.37 8.19 1d1oA18 LEU 31 HA -0.67 0.04 0.48 -0.75 4.35 3.45 1d1oA18 LEU 31 HB2 -1.17 -0.02 0.05 -0.04 1.64 0.45 1d1oA18 LEU 31 HB3 -1.78 0.02 0.07 -0.04 1.64 -0.09 1d1oA18 LEU 31 HG 0.02 -0.01 -0.22 -0.04 1.64 1.39 1d1oA18 LEU 31 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.63 1d1oA18 LEU 31 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 1d1oA18 LEU 32 H -0.01 0.52 -0.20 -0.55 8.37 8.14 1d1oA18 LEU 32 HA 0.20 -0.01 0.49 -0.75 4.35 4.28 1d1oA18 LEU 32 HB2 0.10 0.21 0.17 -0.04 1.64 2.08 1d1oA18 LEU 32 HB3 0.13 -0.11 0.01 -0.04 1.64 1.64 1d1oA18 LEU 32 HG 0.29 -0.03 0.02 -0.04 1.64 1.88 1d1oA18 LEU 32 HD13 0.31 0.03 -0.07 -0.04 0.93 1.17 1d1oA18 LEU 32 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 1d1oA18 GLN 33 H -0.00 0.73 -0.14 -0.55 8.47 8.51 1d1oA18 GLN 33 HA 0.03 -0.06 0.36 -0.75 4.36 3.93 1d1oA18 GLN 33 HB2 0.01 -0.09 0.05 -0.04 2.15 2.08 1d1oA18 GLN 33 HB3 -0.00 0.19 0.14 -0.04 2.02 2.30 1d1oA18 GLN 33 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.26 1d1oA18 GLN 33 HG3 0.01 -0.07 -0.05 -0.04 2.39 2.24 1d1oA18 GLN 33 HE21 0.02 -0.02 -0.11 -0.04 6.97 6.82 1d1oA18 GLN 33 HE22 0.01 -0.03 -0.13 -0.04 7.69 7.50 1d1oA18 THR 34 H -0.05 0.58 -0.08 -0.55 8.28 8.18 1d1oA18 THR 34 HA -0.00 0.02 0.30 -0.75 4.39 3.95 1d1oA18 THR 34 HB 0.03 -0.02 0.11 -0.04 4.32 4.39 1d1oA18 THR 34 HG23 0.07 -0.02 -0.04 -0.04 1.22 1.19 1d1oA18 GLU 35 H -0.18 0.64 -0.02 -0.55 8.60 8.50 1d1oA18 GLU 35 HA -0.24 0.05 0.47 -0.75 4.29 3.81 1d1oA18 GLU 35 HB2 -0.81 0.03 0.05 -0.04 2.09 1.31 1d1oA18 GLU 35 HB3 -0.76 -0.07 0.03 -0.04 1.99 1.15 1d1oA18 GLU 35 HG2 -0.19 0.08 0.11 -0.04 2.34 2.31 1d1oA18 GLU 35 HG3 -0.11 -0.09 -0.01 -0.04 2.34 2.08 1d1oA18 PHE 36 H -0.13 0.44 -0.10 -0.55 8.34 8.00 1d1oA18 PHE 36 HA 0.02 0.16 0.75 -0.75 4.62 4.79 1d1oA18 PHE 36 HB2 0.01 -0.01 0.26 -0.04 3.15 3.37 1d1oA18 PHE 36 HB3 0.01 -0.10 0.17 -0.04 3.06 3.10 1d1oA18 PHE 36 HD2 0.03 0.02 -0.03 -0.04 7.28 7.26 1d1oA18 PHE 36 HE2 0.08 -0.02 -0.07 -0.04 7.38 7.32 1d1oA18 PHE 36 HZ 0.08 -0.05 -0.08 -0.04 7.32 7.23 1d1oA18 PRO 37 HA 0.05 0.03 0.33 -0.51 4.44 4.33 1d1oA18 PRO 37 HB2 0.03 -0.07 0.17 -0.04 2.28 2.37 1d1oA18 PRO 37 HB3 0.02 0.24 0.14 -0.04 2.02 2.38 1d1oA18 PRO 37 HG2 0.04 -0.05 0.07 -0.04 2.03 2.04 1d1oA18 PRO 37 HG3 0.01 0.05 0.04 -0.04 2.03 2.10 1d1oA18 PRO 37 HD2 0.05 0.14 -0.12 -0.04 3.68 3.71 1d1oA18 PRO 37 HD3 -0.01 0.28 -0.50 -0.04 3.65 3.37 1d1oA18 SER 38 H 0.08 0.36 0.53 -0.55 8.46 8.88 1d1oA18 SER 38 HA 0.03 0.01 0.35 -0.75 4.49 4.13 1d1oA18 SER 38 HB2 0.06 -0.02 -0.30 -0.04 3.95 3.65 1d1oA18 SER 38 HB3 0.03 -0.03 -0.08 -0.04 3.93 3.81 1d1oA18 LEU 39 H 0.09 0.60 0.24 -0.55 8.37 8.77 1d1oA18 LEU 39 HA 0.01 0.10 0.31 -0.75 4.35 4.02 1d1oA18 LEU 39 HB2 0.02 0.04 0.14 -0.04 1.64 1.79 1d1oA18 LEU 39 HB3 0.10 0.02 0.18 -0.04 1.64 1.90 1d1oA18 LEU 39 HG 0.00 -0.04 -0.14 -0.04 1.64 1.41 1d1oA18 LEU 39 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 1d1oA18 LEU 39 HD23 -0.14 0.00 -0.01 -0.04 0.89 0.70 1d1oA18 LEU 40 H 0.06 0.15 -0.11 -0.55 8.37 7.93 1d1oA18 LEU 40 HA 0.04 0.08 0.31 -0.75 4.35 4.03 1d1oA18 LEU 40 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 1d1oA18 LEU 40 HB3 0.06 0.01 0.00 -0.04 1.64 1.66 1d1oA18 LEU 40 HG 0.04 0.04 -0.07 -0.04 1.64 1.60 1d1oA18 LEU 40 HD13 0.06 0.06 -0.16 -0.04 0.93 0.84 1d1oA18 LEU 40 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1d1oA18 LYS 41 H 0.02 0.74 -0.18 -0.55 8.42 8.45 1d1oA18 LYS 41 HA 0.02 0.02 0.14 -0.75 4.32 3.74 1d1oA18 LYS 41 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 1d1oA18 LYS 41 HB3 0.01 0.23 0.07 -0.04 1.79 2.06 1d1oA18 LYS 41 HG2 0.01 0.17 0.19 -0.04 1.46 1.78 1d1oA18 LYS 41 HG3 0.01 -0.11 0.17 -0.04 1.46 1.49 1d1oA18 LYS 41 HD2 -0.00 -0.05 0.06 -0.04 1.69 1.67 1d1oA18 LYS 41 HD3 0.00 -0.05 0.06 -0.04 1.68 1.65 1d1oA18 LYS 41 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 1d1oA18 LYS 41 HE3 0.00 0.08 0.06 -0.04 2.99 3.09 1d1oA18 GLY 42 H 0.02 0.61 0.38 -0.55 8.43 8.89 1d1oA18 GLY 42 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1d1oA18 GLY 42 HA3 0.01 0.10 0.69 -0.51 4.01 4.30 1d1oA18 MET 43 H 0.01 0.17 0.14 -0.55 8.47 8.24 1d1oA18 MET 43 HA 0.00 0.14 0.43 -0.75 4.52 4.34 1d1oA18 MET 43 HB2 -0.00 0.05 0.07 -0.04 2.15 2.22 1d1oA18 MET 43 HB3 0.00 0.06 0.13 -0.04 2.03 2.18 1d1oA18 MET 43 HG2 -0.00 0.02 -0.00 -0.04 2.63 2.61 1d1oA18 MET 43 HG3 -0.00 0.08 0.04 -0.04 2.56 2.64 1d1oA18 MET 43 HE3 0.00 0.03 0.07 -0.04 2.10 2.16 1d1oA18 SER 44 H 0.00 0.11 -0.02 -0.55 8.46 8.01 1d1oA18 SER 44 HA 0.00 0.08 0.36 -0.75 4.49 4.18 1d1oA18 SER 44 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 1d1oA18 SER 44 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1d1oA18 THR 45 H 0.01 0.09 -0.42 -0.55 8.28 7.41 1d1oA18 THR 45 HA 0.02 -0.01 0.27 -0.75 4.39 3.91 1d1oA18 THR 45 HB 0.02 0.17 -0.31 -0.04 4.32 4.16 1d1oA18 THR 45 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1d1oA18 LEU 46 H 0.02 0.52 -0.62 -0.55 8.37 7.75 1d1oA18 LEU 46 HA 0.06 -0.01 0.37 -0.75 4.35 4.02 1d1oA18 LEU 46 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 1d1oA18 LEU 46 HB3 -0.01 0.09 0.08 -0.04 1.64 1.75 1d1oA18 LEU 46 HG -0.02 -0.08 -0.12 -0.04 1.64 1.38 1d1oA18 LEU 46 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1d1oA18 LEU 46 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 1d1oA18 ASP 47 H 0.02 0.58 -0.17 -0.55 8.40 8.29 1d1oA18 ASP 47 HA 0.06 0.01 0.37 -0.75 4.63 4.31 1d1oA18 ASP 47 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 1d1oA18 ASP 47 HB3 0.03 0.08 0.16 -0.04 2.70 2.93 1d1oA18 GLU 48 H 0.04 0.20 -0.20 -0.55 8.60 8.10 1d1oA18 GLU 48 HA 0.04 0.04 0.25 -0.75 4.29 3.87 1d1oA18 GLU 48 HB2 0.03 0.09 0.14 -0.04 2.09 2.31 1d1oA18 GLU 48 HB3 0.02 0.02 -0.00 -0.04 1.99 1.99 1d1oA18 GLU 48 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1d1oA18 GLU 48 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1d1oA18 LEU 49 H 0.05 0.70 -0.05 -0.55 8.37 8.53 1d1oA18 LEU 49 HA 0.02 0.03 0.34 -0.75 4.35 3.99 1d1oA18 LEU 49 HB2 0.04 0.05 0.05 -0.04 1.64 1.73 1d1oA18 LEU 49 HB3 0.08 0.01 0.09 -0.04 1.64 1.78 1d1oA18 LEU 49 HG 0.04 0.03 -0.09 -0.04 1.64 1.57 1d1oA18 LEU 49 HD13 0.09 -0.02 -0.25 -0.04 0.93 0.70 1d1oA18 LEU 49 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1d1oA18 PHE 50 H 0.21 0.74 -0.12 -0.55 8.34 8.61 1d1oA18 PHE 50 HA 0.03 -0.07 0.32 -0.75 4.62 4.14 1d1oA18 PHE 50 HB2 0.03 0.03 0.11 -0.04 3.15 3.28 1d1oA18 PHE 50 HB3 0.02 0.12 0.10 -0.04 3.06 3.26 1d1oA18 PHE 50 HD2 0.04 0.07 -0.13 -0.04 7.28 7.22 1d1oA18 PHE 50 HE2 0.05 0.03 -0.29 -0.04 7.38 7.14 1d1oA18 PHE 50 HZ 0.05 0.05 -0.31 -0.04 7.32 7.07 1d1oA18 GLU 51 H 0.15 0.69 -0.17 -0.55 8.60 8.72 1d1oA18 GLU 51 HA 0.02 -0.03 0.34 -0.75 4.29 3.86 1d1oA18 GLU 51 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 1d1oA18 GLU 51 HB3 0.03 -0.03 -0.05 -0.04 1.99 1.90 1d1oA18 GLU 51 HG2 0.09 -0.03 -0.01 -0.04 2.34 2.34 1d1oA18 GLU 51 HG3 0.15 0.07 0.05 -0.04 2.34 2.56 1d1oA18 GLU 52 H 0.01 0.60 -0.19 -0.55 8.60 8.47 1d1oA18 GLU 52 HA -0.03 0.00 0.32 -0.75 4.29 3.83 1d1oA18 GLU 52 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 1d1oA18 GLU 52 HB3 -0.02 0.07 0.13 -0.04 1.99 2.13 1d1oA18 GLU 52 HG2 -0.04 0.01 -0.17 -0.04 2.34 2.09 1d1oA18 GLU 52 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 1d1oA18 LEU 53 H -0.06 0.65 -0.12 -0.55 8.37 8.30 1d1oA18 LEU 53 HA -0.09 0.03 0.38 -0.75 4.35 3.92 1d1oA18 LEU 53 HB2 -0.06 0.11 0.06 -0.04 1.64 1.70 1d1oA18 LEU 53 HB3 -0.16 0.00 0.14 -0.04 1.64 1.58 1d1oA18 LEU 53 HG -0.10 -0.00 -0.04 -0.04 1.64 1.46 1d1oA18 LEU 53 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1d1oA18 LEU 53 HD23 -0.08 -0.03 -0.32 -0.04 0.89 0.42 1d1oA18 ASP 54 H -0.27 0.77 -0.07 -0.55 8.40 8.28 1d1oA18 ASP 54 HA -0.18 -0.07 0.30 -0.75 4.63 3.93 1d1oA18 ASP 54 HB2 -0.89 0.02 0.03 -0.04 2.71 1.84 1d1oA18 ASP 54 HB3 -0.47 0.15 0.12 -0.04 2.70 2.46 1d1oA18 LYS 55 H -0.09 0.68 -0.00 -0.55 8.42 8.46 1d1oA18 LYS 55 HA -0.05 0.17 0.24 -0.75 4.32 3.93 1d1oA18 LYS 55 HB2 -0.05 -0.12 0.16 -0.04 1.87 1.82 1d1oA18 LYS 55 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 1d1oA18 LYS 55 HG2 -0.04 0.05 0.05 -0.04 1.46 1.47 1d1oA18 LYS 55 HG3 -0.06 0.24 0.10 -0.04 1.46 1.70 1d1oA18 LYS 55 HD2 -0.05 -0.06 0.08 -0.04 1.69 1.62 1d1oA18 LYS 55 HD3 -0.04 -0.07 0.04 -0.04 1.68 1.57 1d1oA18 LYS 55 HE2 -0.04 -0.08 0.04 -0.04 2.99 2.87 1d1oA18 LYS 55 HE3 -0.04 -0.03 0.06 -0.04 2.99 2.95 1d1oA18 ALA 56 H -0.05 0.03 -0.08 -0.55 8.40 7.76 1d1oA18 ALA 56 HA -0.02 0.14 0.46 -0.75 4.34 4.17 1d1oA18 ALA 56 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1d1oA18 GLY 57 H -0.04 -0.05 -0.12 -0.55 8.43 7.67 1d1oA18 GLY 57 HA2 0.01 0.11 0.41 -0.51 4.01 4.04 1d1oA18 GLY 57 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 1d1oA18 ASP 58 H -0.06 0.53 -0.05 -0.55 8.40 8.27 1d1oA18 ASP 58 HA -0.01 0.04 0.27 -0.75 4.63 4.17 1d1oA18 ASP 58 HB2 0.00 0.16 -0.02 -0.04 2.71 2.81 1d1oA18 ASP 58 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 1d1oA18 GLY 59 H 0.10 -0.04 -0.31 -0.55 8.43 7.64 1d1oA18 GLY 59 HA2 0.26 0.02 0.46 -0.51 4.01 4.25 1d1oA18 GLY 59 HA3 0.14 0.17 0.21 -0.51 4.01 4.02 1d1oA18 GLU 60 H 0.12 0.24 -0.03 -0.55 8.60 8.38 1d1oA18 GLU 60 HA 0.34 0.16 0.81 -0.75 4.29 4.85 1d1oA18 GLU 60 HB2 0.10 -0.00 -0.03 -0.04 2.09 2.12 1d1oA18 GLU 60 HB3 0.13 0.03 -0.19 -0.04 1.99 1.92 1d1oA18 GLU 60 HG2 0.08 0.04 -0.14 -0.04 2.34 2.28 1d1oA18 GLU 60 HG3 0.12 0.06 -0.21 -0.04 2.34 2.27 1d1oA18 VAL 61 H 0.26 0.78 0.22 -0.55 8.24 8.95 1d1oA18 VAL 61 HA 0.01 0.00 0.59 -0.75 4.13 3.97 1d1oA18 VAL 61 HB 0.29 0.04 0.17 -0.04 2.12 2.58 1d1oA18 VAL 61 HG13 0.31 -0.01 -0.19 -0.04 0.97 1.05 1d1oA18 VAL 61 HG23 -0.30 -0.01 -0.10 -0.04 0.95 0.50 1d1oA18 SER 62 H 0.09 0.18 0.28 -0.55 8.46 8.46 1d1oA18 SER 62 HA 0.26 0.31 0.88 -0.75 4.49 5.19 1d1oA18 SER 62 HB2 0.06 -0.11 0.15 -0.04 3.95 4.02 1d1oA18 SER 62 HB3 0.11 0.08 0.19 -0.04 3.93 4.27 1d1oA18 PHE 63 H 0.23 0.74 0.26 -0.55 8.34 9.01 1d1oA18 PHE 63 HA -1.07 0.06 0.31 -0.75 4.62 3.17 1d1oA18 PHE 63 HB2 -0.56 0.11 0.12 -0.04 3.15 2.78 1d1oA18 PHE 63 HB3 -0.20 -0.01 0.12 -0.04 3.06 2.93 1d1oA18 PHE 63 HD2 -0.88 -0.01 -0.03 -0.04 7.28 6.32 1d1oA18 PHE 63 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.24 1d1oA18 PHE 63 HZ -0.00 0.07 -0.01 -0.04 7.32 7.33 1d1oA18 GLU 64 H 0.01 0.10 -0.35 -0.55 8.60 7.81 1d1oA18 GLU 64 HA -0.21 0.11 0.40 -0.75 4.29 3.83 1d1oA18 GLU 64 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 1d1oA18 GLU 64 HB3 -0.05 0.07 0.02 -0.04 1.99 1.99 1d1oA18 GLU 64 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 1d1oA18 GLU 64 HG3 -0.01 0.05 0.02 -0.04 2.34 2.35 1d1oA18 GLU 65 H -0.02 0.30 -0.22 -0.55 8.60 8.11 1d1oA18 GLU 65 HA -0.07 0.14 0.65 -0.75 4.29 4.25 1d1oA18 GLU 65 HB2 0.01 0.00 0.15 -0.04 2.09 2.22 1d1oA18 GLU 65 HB3 -0.07 0.09 0.02 -0.04 1.99 2.00 1d1oA18 GLU 65 HG2 -0.01 -0.03 0.12 -0.04 2.34 2.38 1d1oA18 GLU 65 HG3 -0.04 -0.09 0.13 -0.04 2.34 2.29 1d1oA18 PHE 66 H 0.06 0.54 -0.16 -0.55 8.34 8.22 1d1oA18 PHE 66 HA -0.02 0.00 0.33 -0.75 4.62 4.17 1d1oA18 PHE 66 HB2 0.03 0.02 -0.06 -0.04 3.15 3.10 1d1oA18 PHE 66 HB3 -0.46 0.13 0.09 -0.04 3.06 2.78 1d1oA18 PHE 66 HD2 0.11 0.01 -0.12 -0.04 7.28 7.24 1d1oA18 PHE 66 HE2 0.24 0.01 -0.08 -0.04 7.38 7.51 1d1oA18 PHE 66 HZ 0.30 0.02 -0.07 -0.04 7.32 7.53 1d1oA18 GLN 67 H -0.30 0.66 -0.22 -0.55 8.47 8.06 1d1oA18 GLN 67 HA -0.26 -0.04 0.40 -0.75 4.36 3.71 1d1oA18 GLN 67 HB2 -0.34 0.13 0.16 -0.04 2.15 2.06 1d1oA18 GLN 67 HB3 -0.20 0.03 -0.03 -0.04 2.02 1.78 1d1oA18 GLN 67 HG2 -0.26 -0.00 0.01 -0.04 2.40 2.11 1d1oA18 GLN 67 HG3 -0.21 -0.03 0.04 -0.04 2.39 2.15 1d1oA18 GLN 67 HE21 -1.12 0.36 0.03 -0.04 6.97 6.20 1d1oA18 GLN 67 HE22 -3.39 -0.07 -0.05 -0.04 7.69 4.13 1d1oA18 VAL 68 H -0.15 0.41 -0.38 -0.55 8.24 7.57 1d1oA18 VAL 68 HA -0.12 0.01 0.51 -0.75 4.13 3.78 1d1oA18 VAL 68 HB -0.11 0.16 0.23 -0.04 2.12 2.36 1d1oA18 VAL 68 HG13 -0.08 -0.00 0.06 -0.04 0.97 0.90 1d1oA18 VAL 68 HG23 -0.09 0.00 0.17 -0.04 0.95 0.99 1d1oA18 LEU 69 H -0.22 0.36 -0.15 -0.55 8.37 7.81 1d1oA18 LEU 69 HA -0.19 0.04 0.56 -0.75 4.35 4.01 1d1oA18 LEU 69 HB2 -0.25 -0.05 0.11 -0.04 1.64 1.40 1d1oA18 LEU 69 HB3 -0.72 0.10 0.14 -0.04 1.64 1.12 1d1oA18 LEU 69 HG -0.28 -0.06 -0.06 -0.04 1.64 1.19 1d1oA18 LEU 69 HD13 -0.08 -0.00 -0.02 -0.04 0.93 0.78 1d1oA18 LEU 69 HD23 -0.33 -0.01 -0.07 -0.04 0.89 0.44 1d1oA18 VAL 70 H -0.39 0.62 -0.04 -0.55 8.24 7.88 1d1oA18 VAL 70 HA -0.26 -0.06 0.24 -0.75 4.13 3.30 1d1oA18 VAL 70 HB -0.17 0.12 0.12 -0.04 2.12 2.16 1d1oA18 VAL 70 HG13 -0.05 -0.02 -0.14 -0.04 0.97 0.72 1d1oA18 VAL 70 HG23 -0.20 0.02 -0.12 -0.04 0.95 0.61 1d1oA18 LYS 71 H -0.16 0.65 -0.20 -0.55 8.42 8.16 1d1oA18 LYS 71 HA -0.09 -0.01 0.39 -0.75 4.32 3.85 1d1oA18 LYS 71 HB2 -0.10 0.03 0.14 -0.04 1.87 1.89 1d1oA18 LYS 71 HB3 -0.10 0.16 0.10 -0.04 1.79 1.91 1d1oA18 LYS 71 HG2 -0.07 -0.02 0.01 -0.04 1.46 1.34 1d1oA18 LYS 71 HG3 -0.07 0.00 0.06 -0.04 1.46 1.41 1d1oA18 LYS 71 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.58 1d1oA18 LYS 71 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 1d1oA18 LYS 71 HE2 -0.06 0.02 0.05 -0.04 2.99 2.96 1d1oA18 LYS 71 HE3 -0.08 0.01 0.00 -0.04 2.99 2.88 1d1oA18 LYS 72 H -0.15 0.42 -0.37 -0.55 8.42 7.76 1d1oA18 LYS 72 HA -0.09 0.06 0.66 -0.75 4.32 4.19 1d1oA18 LYS 72 HB2 -0.14 0.07 0.20 -0.04 1.87 1.96 1d1oA18 LYS 72 HB3 -0.10 -0.07 0.04 -0.04 1.79 1.62 1d1oA18 LYS 72 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.31 1d1oA18 LYS 72 HG3 -0.10 0.18 0.09 -0.04 1.46 1.58 1d1oA18 LYS 72 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 1d1oA18 LYS 72 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1d1oA18 LYS 72 HE2 -0.10 0.07 -0.09 -0.04 2.99 2.83 1d1oA18 LYS 72 HE3 -0.11 -0.02 0.05 -0.04 2.99 2.87 1d1oA18 ILE 73 H -0.22 0.57 0.08 -0.55 8.25 8.14 1d1oA18 ILE 73 HA -0.25 0.02 0.30 -0.75 4.18 3.50 1d1oA18 ILE 73 HB -0.65 -0.03 0.06 -0.04 1.89 1.23 1d1oA18 ILE 73 HG12 -0.21 0.18 -0.02 -0.04 1.49 1.40 1d1oA18 ILE 73 HG13 -0.23 -0.14 -0.34 -0.04 1.21 0.46 1d1oA18 ILE 73 HG23 -0.45 0.00 -0.13 -0.04 0.93 0.31 1d1oA18 ILE 73 HD13 -0.26 -0.02 -0.12 -0.04 0.88 0.45 1d1oA18 SER 74 H -0.14 0.64 -0.36 -0.55 8.46 8.06 1d1oA18 SER 74 HA -0.07 0.07 0.26 -0.75 4.49 4.00 1d1oA18 SER 74 HB2 -0.07 0.08 -0.03 -0.04 3.95 3.89 1d1oA18 SER 74 HB3 -0.05 -0.09 -0.01 -0.04 3.93 3.75 1d1oA18 GLN 75 H -0.09 0.68 -0.20 -0.55 8.47 8.31 1d1oA18 GLN 75 HA 0.00 0.05 0.18 -0.75 4.36 3.83 1d1oA18 GLN 75 HB2 -0.01 -0.03 -0.06 -0.04 2.15 2.01 1d1oA18 GLN 75 HB3 0.08 -0.04 0.03 -0.04 2.02 2.05 1d1oA18 GLN 75 HG2 0.04 -0.04 0.04 -0.04 2.40 2.39 1d1oA18 GLN 75 HG3 -0.04 0.13 0.12 -0.04 2.39 2.56 1d1oA18 GLN 75 HE21 -0.21 0.60 0.18 -0.04 6.97 7.49 1d1oA18 GLN 75 HE22 -0.39 -0.09 0.04 -0.04 7.69 7.21