============================================================================= 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 2.381 -4.324 -15.797 -99.200 -91.000 TYR 13 0.840 9.548 -9.447 -13.208 -99.200 -91.000 PHE 36 1.000 3.401 -11.429 -6.246 -99.200 -91.000 PHE 50 1.000 -1.749 -14.319 -20.006 -99.200 -91.000 PHE 63 1.000 -0.567 -0.602 -12.801 -99.200 -91.000 PHE 66 1.000 0.996 -7.685 -11.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1oA15 LYS 1 HA 0.03 -0.03 0.20 -0.75 4.32 3.78 1d1oA15 LYS 1 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 1d1oA15 LYS 1 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 1d1oA15 LYS 1 HG2 0.04 -0.11 -0.07 -0.04 1.46 1.28 1d1oA15 LYS 1 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1d1oA15 LYS 1 HD2 0.03 0.03 -0.01 -0.04 1.69 1.70 1d1oA15 LYS 1 HD3 0.04 -0.00 -0.07 -0.04 1.68 1.61 1d1oA15 LYS 1 HE2 0.04 -0.05 -0.04 -0.04 2.99 2.91 1d1oA15 LYS 1 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1d1oA15 SER 2 H 0.04 0.24 0.09 -0.55 8.46 8.28 1d1oA15 SER 2 HA 0.08 -0.02 0.22 -0.75 4.49 4.01 1d1oA15 SER 2 HB2 0.04 0.09 0.07 -0.04 3.95 4.10 1d1oA15 SER 2 HB3 0.06 0.14 0.05 -0.04 3.93 4.13 1d1oA15 PRO 3 HA 0.16 0.07 0.35 -0.51 4.44 4.51 1d1oA15 PRO 3 HB2 0.09 -0.00 0.04 -0.04 2.28 2.37 1d1oA15 PRO 3 HB3 0.14 0.03 0.04 -0.04 2.02 2.19 1d1oA15 PRO 3 HG2 0.05 0.06 0.02 -0.04 2.03 2.12 1d1oA15 PRO 3 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 1d1oA15 PRO 3 HD2 0.05 0.13 -0.24 -0.04 3.68 3.58 1d1oA15 PRO 3 HD3 0.04 0.13 0.09 -0.04 3.65 3.87 1d1oA15 GLU 4 H 0.08 0.31 -0.17 -0.55 8.60 8.27 1d1oA15 GLU 4 HA 0.02 0.03 0.45 -0.75 4.29 4.04 1d1oA15 GLU 4 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1d1oA15 GLU 4 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1d1oA15 GLU 4 HG2 0.04 0.02 0.09 -0.04 2.34 2.46 1d1oA15 GLU 4 HG3 0.04 0.05 0.03 -0.04 2.34 2.42 1d1oA15 GLU 5 H 0.08 0.65 -0.09 -0.55 8.60 8.69 1d1oA15 GLU 5 HA 0.07 0.02 0.43 -0.75 4.29 4.06 1d1oA15 GLU 5 HB2 0.07 0.01 -0.05 -0.04 2.09 2.07 1d1oA15 GLU 5 HB3 0.11 0.07 0.07 -0.04 1.99 2.19 1d1oA15 GLU 5 HG2 0.12 0.00 -0.20 -0.04 2.34 2.22 1d1oA15 GLU 5 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 1d1oA15 LEU 6 H 0.18 0.78 -0.04 -0.55 8.37 8.74 1d1oA15 LEU 6 HA 0.30 -0.01 0.43 -0.75 4.35 4.31 1d1oA15 LEU 6 HB2 0.31 0.12 0.04 -0.04 1.64 2.07 1d1oA15 LEU 6 HB3 0.57 -0.09 -0.00 -0.04 1.64 2.08 1d1oA15 LEU 6 HG 0.24 0.00 -0.05 -0.04 1.64 1.78 1d1oA15 LEU 6 HD13 0.39 -0.02 -0.08 -0.04 0.93 1.18 1d1oA15 LEU 6 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.96 1d1oA15 LYS 7 H 0.22 0.54 -0.22 -0.55 8.42 8.41 1d1oA15 LYS 7 HA 0.09 -0.05 0.53 -0.75 4.32 4.13 1d1oA15 LYS 7 HB2 -0.31 0.12 0.14 -0.04 1.87 1.77 1d1oA15 LYS 7 HB3 -0.14 0.10 0.16 -0.04 1.79 1.88 1d1oA15 LYS 7 HG2 -0.34 0.00 -0.16 -0.04 1.46 0.92 1d1oA15 LYS 7 HG3 -1.42 -0.09 0.05 -0.04 1.46 -0.05 1d1oA15 LYS 7 HD2 -0.99 -0.01 -0.03 -0.04 1.69 0.61 1d1oA15 LYS 7 HD3 -0.32 0.02 -0.02 -0.04 1.68 1.31 1d1oA15 LYS 7 HE2 -0.27 -0.00 -0.02 -0.04 2.99 2.65 1d1oA15 LYS 7 HE3 -0.26 0.02 -0.03 -0.04 2.99 2.68 1d1oA15 GLY 8 H 0.05 0.71 -0.14 -0.55 8.43 8.51 1d1oA15 GLY 8 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 1d1oA15 GLY 8 HA3 0.03 0.09 0.34 -0.51 4.01 3.97 1d1oA15 ILE 9 H 0.13 0.53 -0.09 -0.55 8.25 8.27 1d1oA15 ILE 9 HA 0.09 0.01 0.38 -0.75 4.18 3.90 1d1oA15 ILE 9 HB 0.25 0.06 0.16 -0.04 1.89 2.31 1d1oA15 ILE 9 HG12 0.10 -0.03 0.02 -0.04 1.49 1.54 1d1oA15 ILE 9 HG13 0.13 0.17 0.05 -0.04 1.21 1.52 1d1oA15 ILE 9 HG23 0.28 -0.01 -0.12 -0.04 0.93 1.04 1d1oA15 ILE 9 HD13 0.15 -0.01 -0.05 -0.04 0.88 0.93 1d1oA15 PHE 10 H 0.23 0.72 -0.06 -0.55 8.34 8.68 1d1oA15 PHE 10 HA -0.24 -0.08 0.35 -0.75 4.62 3.90 1d1oA15 PHE 10 HB2 -0.51 -0.01 0.08 -0.04 3.15 2.66 1d1oA15 PHE 10 HB3 0.01 0.16 0.24 -0.04 3.06 3.43 1d1oA15 PHE 10 HD2 -0.66 0.06 -0.10 -0.04 7.28 6.54 1d1oA15 PHE 10 HE2 0.00 0.08 -0.24 -0.04 7.38 7.18 1d1oA15 PHE 10 HZ 0.05 0.06 -0.15 -0.04 7.32 7.23 1d1oA15 GLU 11 H 0.15 0.79 -0.17 -0.55 8.60 8.83 1d1oA15 GLU 11 HA -0.08 -0.05 0.32 -0.75 4.29 3.73 1d1oA15 GLU 11 HB2 0.06 0.15 0.12 -0.04 2.09 2.38 1d1oA15 GLU 11 HB3 -0.00 0.04 0.05 -0.04 1.99 2.03 1d1oA15 GLU 11 HG2 0.00 -0.03 0.00 -0.04 2.34 2.27 1d1oA15 GLU 11 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1d1oA15 LYS 12 H -0.04 0.64 -0.04 -0.55 8.42 8.42 1d1oA15 LYS 12 HA -0.10 0.00 0.46 -0.75 4.32 3.93 1d1oA15 LYS 12 HB2 -0.13 0.10 0.19 -0.04 1.87 1.99 1d1oA15 LYS 12 HB3 -0.19 -0.06 0.02 -0.04 1.79 1.52 1d1oA15 LYS 12 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.33 1d1oA15 LYS 12 HG3 -0.05 0.12 0.09 -0.04 1.46 1.59 1d1oA15 LYS 12 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.48 1d1oA15 LYS 12 HD3 -0.08 -0.04 -0.02 -0.04 1.68 1.50 1d1oA15 LYS 12 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1d1oA15 LYS 12 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 1d1oA15 TYR 13 H -0.03 0.64 -0.09 -0.55 8.29 8.26 1d1oA15 TYR 13 HA -0.11 0.01 0.54 -0.75 4.56 4.25 1d1oA15 TYR 13 HB2 -0.26 0.12 0.13 -0.04 3.06 3.01 1d1oA15 TYR 13 HB3 -0.17 -0.10 -0.03 -0.04 2.98 2.64 1d1oA15 TYR 13 HD2 -0.07 0.03 -0.07 -0.04 7.15 6.99 1d1oA15 TYR 13 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.69 1d1oA15 ALA 14 H -0.32 0.71 0.02 -0.55 8.40 8.27 1d1oA15 ALA 14 HA -0.18 0.01 0.33 -0.75 4.34 3.75 1d1oA15 ALA 14 HB3 -0.47 -0.08 -0.13 -0.04 1.41 0.69 1d1oA15 ALA 15 H -0.11 0.68 -0.12 -0.55 8.40 8.30 1d1oA15 ALA 15 HA -0.04 -0.04 0.48 -0.75 4.34 3.99 1d1oA15 ALA 15 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 1d1oA15 LYS 16 H -0.06 0.58 -0.38 -0.55 8.42 8.01 1d1oA15 LYS 16 HA -0.03 0.00 0.55 -0.75 4.32 4.09 1d1oA15 LYS 16 HB2 -0.01 0.05 0.10 -0.04 1.87 1.96 1d1oA15 LYS 16 HB3 -0.02 -0.14 0.08 -0.04 1.79 1.67 1d1oA15 LYS 16 HG2 -0.07 -0.08 0.04 -0.04 1.46 1.32 1d1oA15 LYS 16 HG3 -0.09 0.30 0.19 -0.04 1.46 1.82 1d1oA15 LYS 16 HD2 -0.02 -0.04 0.07 -0.04 1.69 1.66 1d1oA15 LYS 16 HD3 -0.05 -0.09 0.02 -0.04 1.68 1.53 1d1oA15 LYS 16 HE2 -0.34 0.10 -0.08 -0.04 2.99 2.63 1d1oA15 LYS 16 HE3 -0.27 -0.08 -0.02 -0.04 2.99 2.57 1d1oA15 GLU 17 H -0.03 0.57 -0.17 -0.55 8.60 8.42 1d1oA15 GLU 17 HA -0.00 -0.09 0.48 -0.75 4.29 3.92 1d1oA15 GLU 17 HB2 -0.02 0.05 0.27 -0.04 2.09 2.35 1d1oA15 GLU 17 HB3 -0.01 0.26 0.05 -0.04 1.99 2.25 1d1oA15 GLU 17 HG2 0.01 -0.08 0.13 -0.04 2.34 2.37 1d1oA15 GLU 17 HG3 0.02 -0.15 0.12 -0.04 2.34 2.30 1d1oA15 GLY 18 H 0.01 0.02 0.14 -0.55 8.43 8.05 1d1oA15 GLY 18 HA2 0.00 0.10 0.40 -0.51 4.01 4.00 1d1oA15 GLY 18 HA3 0.01 -0.05 0.31 -0.51 4.01 3.77 1d1oA15 ASP 19 H 0.02 -0.01 -0.27 -0.55 8.40 7.59 1d1oA15 ASP 19 HA 0.02 0.18 0.74 -0.75 4.63 4.82 1d1oA15 ASP 19 HB2 0.04 0.02 0.00 -0.04 2.71 2.73 1d1oA15 ASP 19 HB3 0.04 -0.07 0.05 -0.04 2.70 2.69 1d1oA15 PRO 20 HA -0.01 0.40 0.02 -0.51 4.44 4.33 1d1oA15 PRO 20 HB2 -0.00 -0.05 0.04 -0.04 2.28 2.23 1d1oA15 PRO 20 HB3 -0.01 0.18 0.11 -0.04 2.02 2.26 1d1oA15 PRO 20 HG2 0.02 -0.06 -0.02 -0.04 2.03 1.92 1d1oA15 PRO 20 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1d1oA15 PRO 20 HD2 0.02 -0.04 0.18 -0.04 3.68 3.80 1d1oA15 PRO 20 HD3 0.01 0.40 0.19 -0.04 3.65 4.21 1d1oA15 ASN 21 H 0.05 0.03 -0.70 -0.55 8.53 7.37 1d1oA15 ASN 21 HA 0.12 0.19 0.74 -0.75 4.76 5.05 1d1oA15 ASN 21 HB2 0.09 -0.02 0.01 -0.04 2.88 2.91 1d1oA15 ASN 21 HB3 0.15 -0.08 0.16 -0.04 2.79 2.98 1d1oA15 ASN 21 HD21 0.09 0.01 0.01 -0.04 7.03 7.09 1d1oA15 ASN 21 HD22 0.03 0.02 -0.08 -0.04 7.74 7.66 1d1oA15 GLN 22 H 0.02 0.63 -0.10 -0.55 8.47 8.46 1d1oA15 GLN 22 HA 0.30 0.13 0.63 -0.75 4.36 4.67 1d1oA15 GLN 22 HB2 0.09 -0.02 -0.22 -0.04 2.15 1.96 1d1oA15 GLN 22 HB3 0.10 -0.09 -0.23 -0.04 2.02 1.76 1d1oA15 GLN 22 HG2 0.19 0.01 -0.44 -0.04 2.40 2.13 1d1oA15 GLN 22 HG3 0.15 0.12 -0.16 -0.04 2.39 2.45 1d1oA15 GLN 22 HE21 0.07 0.02 -0.17 -0.04 6.97 6.86 1d1oA15 GLN 22 HE22 0.07 0.04 -0.15 -0.04 7.69 7.61 1d1oA15 LEU 23 H 0.15 0.62 0.21 -0.55 8.37 8.81 1d1oA15 LEU 23 HA -0.02 0.18 0.88 -0.75 4.35 4.63 1d1oA15 LEU 23 HB2 0.15 -0.04 0.18 -0.04 1.64 1.89 1d1oA15 LEU 23 HB3 0.05 -0.06 -0.09 -0.04 1.64 1.50 1d1oA15 LEU 23 HG -0.52 0.02 -0.16 -0.04 1.64 0.94 1d1oA15 LEU 23 HD13 -0.19 -0.00 -0.08 -0.04 0.93 0.62 1d1oA15 LEU 23 HD23 -0.37 0.07 -0.15 -0.04 0.89 0.40 1d1oA15 SER 24 H 0.06 0.20 0.16 -0.55 8.46 8.34 1d1oA15 SER 24 HA 0.22 0.27 0.78 -0.75 4.49 5.01 1d1oA15 SER 24 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 1d1oA15 SER 24 HB3 0.06 0.12 0.16 -0.04 3.93 4.22 1d1oA15 LYS 25 H -0.20 0.38 0.17 -0.55 8.42 8.21 1d1oA15 LYS 25 HA -0.51 0.08 0.33 -0.75 4.32 3.46 1d1oA15 LYS 25 HB2 -0.30 -0.01 0.10 -0.04 1.87 1.62 1d1oA15 LYS 25 HB3 -0.40 0.04 -0.02 -0.04 1.79 1.37 1d1oA15 LYS 25 HG2 -2.29 0.01 0.02 -0.04 1.46 -0.84 1d1oA15 LYS 25 HG3 -0.97 0.08 0.10 -0.04 1.46 0.62 1d1oA15 LYS 25 HD2 -0.29 0.01 0.02 -0.04 1.69 1.40 1d1oA15 LYS 25 HD3 -0.36 -0.01 -0.03 -0.04 1.68 1.24 1d1oA15 LYS 25 HE2 -0.36 0.01 -0.03 -0.04 2.99 2.57 1d1oA15 LYS 25 HE3 -0.23 0.02 0.00 -0.04 2.99 2.74 1d1oA15 GLU 26 H -0.07 0.12 -0.27 -0.55 8.60 7.83 1d1oA15 GLU 26 HA -0.03 0.11 0.50 -0.75 4.29 4.12 1d1oA15 GLU 26 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 1d1oA15 GLU 26 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 1d1oA15 GLU 26 HG2 -0.06 -0.08 -0.00 -0.04 2.34 2.15 1d1oA15 GLU 26 HG3 -0.03 0.08 0.01 -0.04 2.34 2.35 1d1oA15 GLU 27 H 0.02 0.19 -0.21 -0.55 8.60 8.05 1d1oA15 GLU 27 HA 0.02 0.13 0.53 -0.75 4.29 4.22 1d1oA15 GLU 27 HB2 0.02 -0.07 0.16 -0.04 2.09 2.16 1d1oA15 GLU 27 HB3 0.02 -0.09 0.14 -0.04 1.99 2.01 1d1oA15 GLU 27 HG2 -0.03 0.14 -0.14 -0.04 2.34 2.27 1d1oA15 GLU 27 HG3 0.01 -0.05 -0.11 -0.04 2.34 2.15 1d1oA15 LEU 28 H 0.10 0.68 -0.18 -0.55 8.37 8.42 1d1oA15 LEU 28 HA 0.11 0.03 0.32 -0.75 4.35 4.05 1d1oA15 LEU 28 HB2 0.35 0.02 -0.12 -0.04 1.64 1.85 1d1oA15 LEU 28 HB3 0.33 0.07 -0.01 -0.04 1.64 1.98 1d1oA15 LEU 28 HG 0.35 -0.02 -0.09 -0.04 1.64 1.83 1d1oA15 LEU 28 HD13 0.26 0.00 -0.22 -0.04 0.93 0.94 1d1oA15 LEU 28 HD23 0.32 -0.01 -0.02 -0.04 0.89 1.14 1d1oA15 LYS 29 H 0.04 0.62 -0.18 -0.55 8.42 8.35 1d1oA15 LYS 29 HA 0.05 0.00 0.46 -0.75 4.32 4.07 1d1oA15 LYS 29 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 1d1oA15 LYS 29 HB3 -0.00 0.08 0.18 -0.04 1.79 2.01 1d1oA15 LYS 29 HG2 0.00 0.01 -0.18 -0.04 1.46 1.26 1d1oA15 LYS 29 HG3 0.01 -0.04 0.01 -0.04 1.46 1.41 1d1oA15 LYS 29 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1d1oA15 LYS 29 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.64 1d1oA15 LYS 29 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1d1oA15 LYS 29 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1d1oA15 LEU 30 H -0.02 0.60 -0.19 -0.55 8.37 8.23 1d1oA15 LEU 30 HA -0.01 -0.01 0.29 -0.75 4.35 3.87 1d1oA15 LEU 30 HB2 0.02 0.08 0.17 -0.04 1.64 1.87 1d1oA15 LEU 30 HB3 -0.01 0.07 0.22 -0.04 1.64 1.87 1d1oA15 LEU 30 HG 0.18 -0.02 -0.13 -0.04 1.64 1.63 1d1oA15 LEU 30 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1d1oA15 LEU 30 HD23 0.17 0.00 -0.01 -0.04 0.89 1.01 1d1oA15 LEU 31 H -0.31 0.65 -0.07 -0.55 8.37 8.09 1d1oA15 LEU 31 HA -0.71 0.05 0.44 -0.75 4.35 3.37 1d1oA15 LEU 31 HB2 -1.10 -0.02 0.05 -0.04 1.64 0.53 1d1oA15 LEU 31 HB3 -1.84 0.03 0.06 -0.04 1.64 -0.15 1d1oA15 LEU 31 HG 0.07 -0.00 -0.21 -0.04 1.64 1.45 1d1oA15 LEU 31 HD13 -0.28 -0.01 -0.10 -0.04 0.93 0.50 1d1oA15 LEU 31 HD23 -0.04 0.01 0.00 -0.04 0.89 0.82 1d1oA15 LEU 32 H -0.02 0.53 -0.20 -0.55 8.37 8.14 1d1oA15 LEU 32 HA 0.18 -0.00 0.51 -0.75 4.35 4.28 1d1oA15 LEU 32 HB2 0.11 0.19 0.14 -0.04 1.64 2.03 1d1oA15 LEU 32 HB3 0.14 -0.08 -0.00 -0.04 1.64 1.66 1d1oA15 LEU 32 HG 0.33 -0.01 0.01 -0.04 1.64 1.93 1d1oA15 LEU 32 HD13 0.36 0.04 -0.08 -0.04 0.93 1.21 1d1oA15 LEU 32 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.88 1d1oA15 GLN 33 H -0.02 0.65 -0.22 -0.55 8.47 8.33 1d1oA15 GLN 33 HA 0.01 -0.05 0.36 -0.75 4.36 3.93 1d1oA15 GLN 33 HB2 -0.01 0.14 0.12 -0.04 2.15 2.36 1d1oA15 GLN 33 HB3 -0.00 0.01 -0.06 -0.04 2.02 1.92 1d1oA15 GLN 33 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 1d1oA15 GLN 33 HG3 0.01 -0.01 0.01 -0.04 2.39 2.35 1d1oA15 GLN 33 HE21 0.01 0.57 0.08 -0.04 6.97 7.59 1d1oA15 GLN 33 HE22 0.03 -0.12 -0.00 -0.04 7.69 7.55 1d1oA15 THR 34 H -0.08 0.60 -0.05 -0.55 8.28 8.20 1d1oA15 THR 34 HA -0.02 0.01 0.34 -0.75 4.39 3.97 1d1oA15 THR 34 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1d1oA15 THR 34 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.18 1d1oA15 GLU 35 H -0.28 0.62 0.02 -0.55 8.60 8.41 1d1oA15 GLU 35 HA -0.31 0.05 0.43 -0.75 4.29 3.71 1d1oA15 GLU 35 HB2 -1.29 0.05 0.05 -0.04 2.09 0.86 1d1oA15 GLU 35 HB3 -1.09 -0.06 0.02 -0.04 1.99 0.83 1d1oA15 GLU 35 HG2 -0.19 0.04 0.09 -0.04 2.34 2.24 1d1oA15 GLU 35 HG3 -0.13 -0.08 -0.01 -0.04 2.34 2.08 1d1oA15 PHE 36 H -0.27 0.37 -0.16 -0.55 8.34 7.73 1d1oA15 PHE 36 HA 0.02 0.16 0.73 -0.75 4.62 4.77 1d1oA15 PHE 36 HB2 0.01 -0.01 0.24 -0.04 3.15 3.35 1d1oA15 PHE 36 HB3 0.00 -0.10 0.15 -0.04 3.06 3.07 1d1oA15 PHE 36 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1d1oA15 PHE 36 HE2 0.12 -0.02 -0.10 -0.04 7.38 7.34 1d1oA15 PHE 36 HZ 0.12 -0.02 -0.08 -0.04 7.32 7.29 1d1oA15 PRO 37 HA 0.04 -0.01 0.36 -0.51 4.44 4.32 1d1oA15 PRO 37 HB2 0.02 -0.08 0.18 -0.04 2.28 2.37 1d1oA15 PRO 37 HB3 0.01 0.23 0.17 -0.04 2.02 2.39 1d1oA15 PRO 37 HG2 0.03 -0.06 0.07 -0.04 2.03 2.03 1d1oA15 PRO 37 HG3 0.00 0.06 0.05 -0.04 2.03 2.11 1d1oA15 PRO 37 HD2 0.03 0.15 -0.17 -0.04 3.68 3.65 1d1oA15 PRO 37 HD3 -0.04 0.31 -0.46 -0.04 3.65 3.42 1d1oA15 SER 38 H 0.08 0.39 0.44 -0.55 8.46 8.82 1d1oA15 SER 38 HA 0.03 0.03 0.35 -0.75 4.49 4.14 1d1oA15 SER 38 HB2 0.07 -0.01 -0.29 -0.04 3.95 3.67 1d1oA15 SER 38 HB3 0.03 -0.02 -0.11 -0.04 3.93 3.80 1d1oA15 LEU 39 H 0.10 0.52 0.18 -0.55 8.37 8.61 1d1oA15 LEU 39 HA 0.02 0.09 0.28 -0.75 4.35 3.98 1d1oA15 LEU 39 HB2 0.10 0.11 0.18 -0.04 1.64 1.99 1d1oA15 LEU 39 HB3 0.08 -0.04 0.07 -0.04 1.64 1.71 1d1oA15 LEU 39 HG -0.06 0.07 -0.01 -0.04 1.64 1.60 1d1oA15 LEU 39 HD13 -0.12 -0.00 -0.04 -0.04 0.93 0.72 1d1oA15 LEU 39 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 1d1oA15 LEU 40 H 0.06 0.14 -0.24 -0.55 8.37 7.78 1d1oA15 LEU 40 HA 0.03 0.09 0.42 -0.75 4.35 4.14 1d1oA15 LEU 40 HB2 0.03 -0.06 -0.07 -0.04 1.64 1.49 1d1oA15 LEU 40 HB3 0.04 0.01 -0.04 -0.04 1.64 1.61 1d1oA15 LEU 40 HG 0.03 -0.01 -0.03 -0.04 1.64 1.60 1d1oA15 LEU 40 HD13 0.06 0.03 -0.17 -0.04 0.93 0.81 1d1oA15 LEU 40 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1d1oA15 LYS 41 H 0.02 0.61 -0.07 -0.55 8.42 8.43 1d1oA15 LYS 41 HA 0.02 0.08 0.31 -0.75 4.32 3.97 1d1oA15 LYS 41 HB2 0.01 0.18 0.12 -0.04 1.87 2.14 1d1oA15 LYS 41 HB3 0.01 -0.06 0.21 -0.04 1.79 1.91 1d1oA15 LYS 41 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.36 1d1oA15 LYS 41 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1d1oA15 LYS 41 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 1d1oA15 LYS 41 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1d1oA15 LYS 41 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 1d1oA15 LYS 41 HE3 0.00 0.05 0.04 -0.04 2.99 3.05 1d1oA15 GLY 42 H 0.02 0.61 0.26 -0.55 8.43 8.76 1d1oA15 GLY 42 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 1d1oA15 GLY 42 HA3 0.01 0.15 0.73 -0.51 4.01 4.39 1d1oA15 MET 43 H 0.01 0.20 0.11 -0.55 8.47 8.23 1d1oA15 MET 43 HA 0.02 0.10 0.24 -0.75 4.52 4.12 1d1oA15 MET 43 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 1d1oA15 MET 43 HB3 0.01 -0.03 0.09 -0.04 2.03 2.06 1d1oA15 MET 43 HG2 0.00 -0.02 -0.18 -0.04 2.63 2.38 1d1oA15 MET 43 HG3 0.01 0.02 0.03 -0.04 2.56 2.57 1d1oA15 MET 43 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 1d1oA15 SER 44 H 0.01 0.11 -0.26 -0.55 8.46 7.77 1d1oA15 SER 44 HA 0.00 0.03 0.37 -0.75 4.49 4.14 1d1oA15 SER 44 HB2 0.01 0.10 -0.02 -0.04 3.95 4.00 1d1oA15 SER 44 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1d1oA15 THR 45 H 0.01 0.78 -0.29 -0.55 8.28 8.24 1d1oA15 THR 45 HA 0.02 -0.04 0.35 -0.75 4.39 3.96 1d1oA15 THR 45 HB 0.02 -0.06 0.05 -0.04 4.32 4.28 1d1oA15 THR 45 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1d1oA15 LEU 46 H 0.02 0.69 -0.42 -0.55 8.37 8.11 1d1oA15 LEU 46 HA 0.07 -0.01 0.40 -0.75 4.35 4.06 1d1oA15 LEU 46 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 1d1oA15 LEU 46 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1d1oA15 LEU 46 HG 0.02 -0.07 -0.12 -0.04 1.64 1.42 1d1oA15 LEU 46 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 1d1oA15 LEU 46 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 1d1oA15 ASP 47 H 0.02 0.64 -0.16 -0.55 8.40 8.36 1d1oA15 ASP 47 HA 0.03 0.00 0.40 -0.75 4.63 4.31 1d1oA15 ASP 47 HB2 0.00 -0.01 0.13 -0.04 2.71 2.80 1d1oA15 ASP 47 HB3 0.02 0.06 0.13 -0.04 2.70 2.87 1d1oA15 GLU 48 H 0.04 0.20 -0.15 -0.55 8.60 8.14 1d1oA15 GLU 48 HA 0.04 0.05 0.30 -0.75 4.29 3.92 1d1oA15 GLU 48 HB2 0.02 0.07 0.15 -0.04 2.09 2.30 1d1oA15 GLU 48 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1d1oA15 GLU 48 HG2 0.02 0.01 -0.01 -0.04 2.34 2.33 1d1oA15 GLU 48 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 1d1oA15 LEU 49 H 0.05 0.70 -0.03 -0.55 8.37 8.55 1d1oA15 LEU 49 HA 0.02 0.04 0.40 -0.75 4.35 4.06 1d1oA15 LEU 49 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 1d1oA15 LEU 49 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.58 1d1oA15 LEU 49 HG 0.03 0.05 -0.02 -0.04 1.64 1.66 1d1oA15 LEU 49 HD13 0.04 0.01 -0.28 -0.04 0.93 0.66 1d1oA15 LEU 49 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1d1oA15 PHE 50 H 0.22 0.74 -0.07 -0.55 8.34 8.68 1d1oA15 PHE 50 HA 0.03 -0.08 0.27 -0.75 4.62 4.09 1d1oA15 PHE 50 HB2 0.03 0.08 0.12 -0.04 3.15 3.34 1d1oA15 PHE 50 HB3 0.02 0.09 0.08 -0.04 3.06 3.21 1d1oA15 PHE 50 HD2 0.04 0.07 -0.14 -0.04 7.28 7.20 1d1oA15 PHE 50 HE2 0.04 -0.02 -0.31 -0.04 7.38 7.05 1d1oA15 PHE 50 HZ 0.04 0.05 -0.31 -0.04 7.32 7.06 1d1oA15 GLU 51 H 0.17 0.62 -0.22 -0.55 8.60 8.63 1d1oA15 GLU 51 HA 0.12 -0.04 0.37 -0.75 4.29 3.99 1d1oA15 GLU 51 HB2 0.09 0.02 0.12 -0.04 2.09 2.27 1d1oA15 GLU 51 HB3 0.06 0.09 0.15 -0.04 1.99 2.24 1d1oA15 GLU 51 HG2 0.03 0.03 -0.15 -0.04 2.34 2.20 1d1oA15 GLU 51 HG3 0.05 -0.04 0.04 -0.04 2.34 2.35 1d1oA15 GLU 52 H 0.03 0.58 -0.18 -0.55 8.60 8.48 1d1oA15 GLU 52 HA -0.01 0.03 0.44 -0.75 4.29 4.00 1d1oA15 GLU 52 HB2 -0.00 0.00 0.09 -0.04 2.09 2.13 1d1oA15 GLU 52 HB3 -0.02 0.05 0.12 -0.04 1.99 2.10 1d1oA15 GLU 52 HG2 -0.04 -0.01 -0.13 -0.04 2.34 2.12 1d1oA15 GLU 52 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.28 1d1oA15 LEU 53 H -0.05 0.65 -0.05 -0.55 8.37 8.38 1d1oA15 LEU 53 HA -0.09 0.02 0.31 -0.75 4.35 3.83 1d1oA15 LEU 53 HB2 -0.07 0.15 0.00 -0.04 1.64 1.68 1d1oA15 LEU 53 HB3 -0.22 -0.04 0.05 -0.04 1.64 1.39 1d1oA15 LEU 53 HG -0.10 0.01 -0.02 -0.04 1.64 1.49 1d1oA15 LEU 53 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1d1oA15 LEU 53 HD23 -0.09 -0.02 -0.29 -0.04 0.89 0.45 1d1oA15 ASP 54 H -0.23 0.79 -0.06 -0.55 8.40 8.35 1d1oA15 ASP 54 HA -0.20 -0.06 0.45 -0.75 4.63 4.07 1d1oA15 ASP 54 HB2 -0.80 -0.03 0.02 -0.04 2.71 1.86 1d1oA15 ASP 54 HB3 -0.19 0.22 0.17 -0.04 2.70 2.85 1d1oA15 LYS 55 H -0.09 0.67 0.31 -0.55 8.42 8.76 1d1oA15 LYS 55 HA -0.04 0.17 0.34 -0.75 4.32 4.04 1d1oA15 LYS 55 HB2 -0.05 -0.15 0.14 -0.04 1.87 1.77 1d1oA15 LYS 55 HB3 -0.04 0.01 0.06 -0.04 1.79 1.79 1d1oA15 LYS 55 HG2 -0.07 0.19 0.26 -0.04 1.46 1.79 1d1oA15 LYS 55 HG3 -0.06 -0.07 0.10 -0.04 1.46 1.40 1d1oA15 LYS 55 HD2 -0.04 -0.08 0.07 -0.04 1.69 1.60 1d1oA15 LYS 55 HD3 -0.05 0.19 0.04 -0.04 1.68 1.82 1d1oA15 LYS 55 HE2 -0.06 -0.10 0.07 -0.04 2.99 2.86 1d1oA15 LYS 55 HE3 -0.05 -0.02 0.06 -0.04 2.99 2.93 1d1oA15 ALA 56 H -0.04 -0.01 -0.18 -0.55 8.40 7.62 1d1oA15 ALA 56 HA -0.01 0.13 0.43 -0.75 4.34 4.14 1d1oA15 ALA 56 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.40 1d1oA15 GLY 57 H -0.01 0.48 -0.38 -0.55 8.43 7.96 1d1oA15 GLY 57 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1d1oA15 GLY 57 HA3 0.03 0.11 0.48 -0.51 4.01 4.13 1d1oA15 ASP 58 H 0.02 0.03 -0.16 -0.55 8.40 7.76 1d1oA15 ASP 58 HA 0.04 0.21 0.36 -0.75 4.63 4.49 1d1oA15 ASP 58 HB2 0.03 0.01 -0.01 -0.04 2.71 2.70 1d1oA15 ASP 58 HB3 0.05 0.01 0.03 -0.04 2.70 2.74 1d1oA15 GLY 59 H 0.14 0.05 -0.31 -0.55 8.43 7.76 1d1oA15 GLY 59 HA2 0.28 0.02 0.25 -0.51 4.01 4.05 1d1oA15 GLY 59 HA3 0.13 0.16 0.61 -0.51 4.01 4.40 1d1oA15 GLU 60 H 0.15 0.13 -0.18 -0.55 8.60 8.15 1d1oA15 GLU 60 HA 0.38 0.15 0.59 -0.75 4.29 4.66 1d1oA15 GLU 60 HB2 0.10 0.01 -0.25 -0.04 2.09 1.92 1d1oA15 GLU 60 HB3 0.13 -0.06 -0.26 -0.04 1.99 1.77 1d1oA15 GLU 60 HG2 0.14 0.02 -0.14 -0.04 2.34 2.32 1d1oA15 GLU 60 HG3 0.10 0.11 -0.45 -0.04 2.34 2.06 1d1oA15 VAL 61 H 0.15 0.66 0.17 -0.55 8.24 8.67 1d1oA15 VAL 61 HA -0.05 0.05 0.84 -0.75 4.13 4.21 1d1oA15 VAL 61 HB 0.14 0.06 0.18 -0.04 2.12 2.46 1d1oA15 VAL 61 HG13 0.22 0.00 -0.13 -0.04 0.97 1.02 1d1oA15 VAL 61 HG23 -0.59 -0.01 -0.19 -0.04 0.95 0.12 1d1oA15 SER 62 H 0.04 0.11 0.15 -0.55 8.46 8.21 1d1oA15 SER 62 HA 0.24 0.31 0.69 -0.75 4.49 4.97 1d1oA15 SER 62 HB2 0.04 0.07 0.19 -0.04 3.95 4.21 1d1oA15 SER 62 HB3 0.05 0.11 0.13 -0.04 3.93 4.18 1d1oA15 PHE 63 H -0.08 0.33 0.19 -0.55 8.34 8.23 1d1oA15 PHE 63 HA -1.69 0.12 0.45 -0.75 4.62 2.74 1d1oA15 PHE 63 HB2 -0.85 0.11 0.12 -0.04 3.15 2.49 1d1oA15 PHE 63 HB3 -0.31 -0.03 0.14 -0.04 3.06 2.82 1d1oA15 PHE 63 HD2 -0.43 -0.00 -0.03 -0.04 7.28 6.78 1d1oA15 PHE 63 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1d1oA15 PHE 63 HZ -0.00 0.05 -0.04 -0.04 7.32 7.28 1d1oA15 GLU 64 H -0.16 0.08 -0.16 -0.55 8.60 7.81 1d1oA15 GLU 64 HA -0.45 0.14 0.34 -0.75 4.29 3.56 1d1oA15 GLU 64 HB2 -0.09 -0.07 0.08 -0.04 2.09 1.98 1d1oA15 GLU 64 HB3 -0.12 0.09 0.01 -0.04 1.99 1.94 1d1oA15 GLU 64 HG2 -0.02 0.07 0.03 -0.04 2.34 2.37 1d1oA15 GLU 64 HG3 -0.06 0.06 0.01 -0.04 2.34 2.31 1d1oA15 GLU 65 H -0.11 -0.04 -0.21 -0.55 8.60 7.69 1d1oA15 GLU 65 HA -0.11 0.15 0.54 -0.75 4.29 4.11 1d1oA15 GLU 65 HB2 -0.03 -0.09 0.19 -0.04 2.09 2.12 1d1oA15 GLU 65 HB3 -0.08 0.20 0.08 -0.04 1.99 2.15 1d1oA15 GLU 65 HG2 -0.07 0.12 0.20 -0.04 2.34 2.54 1d1oA15 GLU 65 HG3 -0.06 -0.05 0.12 -0.04 2.34 2.31 1d1oA15 PHE 66 H -0.01 0.60 -0.23 -0.55 8.34 8.15 1d1oA15 PHE 66 HA -0.05 -0.02 0.34 -0.75 4.62 4.13 1d1oA15 PHE 66 HB2 0.10 0.05 -0.00 -0.04 3.15 3.26 1d1oA15 PHE 66 HB3 -0.33 0.13 0.11 -0.04 3.06 2.93 1d1oA15 PHE 66 HD2 0.14 0.01 -0.13 -0.04 7.28 7.26 1d1oA15 PHE 66 HE2 0.23 0.02 -0.07 -0.04 7.38 7.51 1d1oA15 PHE 66 HZ 0.32 0.03 -0.09 -0.04 7.32 7.54 1d1oA15 GLN 67 H -0.36 0.59 -0.25 -0.55 8.47 7.91 1d1oA15 GLN 67 HA -0.23 -0.02 0.35 -0.75 4.36 3.71 1d1oA15 GLN 67 HB2 -0.75 0.04 0.12 -0.04 2.15 1.52 1d1oA15 GLN 67 HB3 -0.32 0.16 0.09 -0.04 2.02 1.91 1d1oA15 GLN 67 HG2 -0.22 -0.03 0.00 -0.04 2.40 2.11 1d1oA15 GLN 67 HG3 -0.16 0.01 -0.01 -0.04 2.39 2.19 1d1oA15 GLN 67 HE21 -0.67 0.02 -0.01 -0.04 6.97 6.27 1d1oA15 GLN 67 HE22 0.18 0.03 0.02 -0.04 7.69 7.87 1d1oA15 VAL 68 H -0.19 0.49 -0.41 -0.55 8.24 7.58 1d1oA15 VAL 68 HA -0.14 0.06 0.63 -0.75 4.13 3.93 1d1oA15 VAL 68 HB -0.13 0.12 0.21 -0.04 2.12 2.28 1d1oA15 VAL 68 HG13 -0.09 -0.01 0.00 -0.04 0.97 0.83 1d1oA15 VAL 68 HG23 -0.11 0.01 0.12 -0.04 0.95 0.94 1d1oA15 LEU 69 H -0.24 0.31 -0.05 -0.55 8.37 7.84 1d1oA15 LEU 69 HA -0.22 0.01 0.43 -0.75 4.35 3.82 1d1oA15 LEU 69 HB2 -0.25 -0.03 0.14 -0.04 1.64 1.45 1d1oA15 LEU 69 HB3 -0.75 0.12 0.15 -0.04 1.64 1.12 1d1oA15 LEU 69 HG -0.18 -0.04 -0.02 -0.04 1.64 1.36 1d1oA15 LEU 69 HD13 -0.37 -0.01 -0.11 -0.04 0.93 0.39 1d1oA15 LEU 69 HD23 -0.11 -0.01 0.00 -0.04 0.89 0.73 1d1oA15 VAL 70 H -0.40 0.58 -0.19 -0.55 8.24 7.68 1d1oA15 VAL 70 HA -0.31 -0.03 0.29 -0.75 4.13 3.33 1d1oA15 VAL 70 HB -0.15 0.19 0.08 -0.04 2.12 2.20 1d1oA15 VAL 70 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1d1oA15 VAL 70 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.67 1d1oA15 LYS 71 H -0.17 0.48 -0.51 -0.55 8.42 7.66 1d1oA15 LYS 71 HA -0.10 0.05 0.59 -0.75 4.32 4.10 1d1oA15 LYS 71 HB2 -0.10 0.11 0.15 -0.04 1.87 1.99 1d1oA15 LYS 71 HB3 -0.08 -0.07 0.09 -0.04 1.79 1.69 1d1oA15 LYS 71 HG2 -0.12 0.21 0.21 -0.04 1.46 1.72 1d1oA15 LYS 71 HG3 -0.09 -0.08 0.09 -0.04 1.46 1.35 1d1oA15 LYS 71 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 1d1oA15 LYS 71 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 1d1oA15 LYS 71 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.82 1d1oA15 LYS 71 HE3 -0.05 -0.06 -0.01 -0.04 2.99 2.83 1d1oA15 LYS 72 H -0.17 0.34 -0.13 -0.55 8.42 7.91 1d1oA15 LYS 72 HA -0.11 0.04 0.46 -0.75 4.32 3.96 1d1oA15 LYS 72 HB2 -0.17 0.08 0.19 -0.04 1.87 1.93 1d1oA15 LYS 72 HB3 -0.12 -0.04 0.01 -0.04 1.79 1.59 1d1oA15 LYS 72 HG2 -0.09 -0.05 0.01 -0.04 1.46 1.29 1d1oA15 LYS 72 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.35 1d1oA15 LYS 72 HD2 -0.10 -0.04 -0.06 -0.04 1.69 1.45 1d1oA15 LYS 72 HD3 -0.13 0.08 0.00 -0.04 1.68 1.59 1d1oA15 LYS 72 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1d1oA15 LYS 72 HE3 -0.08 0.00 -0.06 -0.04 2.99 2.81 1d1oA15 ILE 73 H -0.28 0.49 -0.05 -0.55 8.25 7.85 1d1oA15 ILE 73 HA -0.29 0.04 0.56 -0.75 4.18 3.74 1d1oA15 ILE 73 HB -0.73 -0.04 0.04 -0.04 1.89 1.12 1d1oA15 ILE 73 HG12 -0.26 0.19 -0.01 -0.04 1.49 1.38 1d1oA15 ILE 73 HG13 -0.20 -0.06 -0.37 -0.04 1.21 0.54 1d1oA15 ILE 73 HG23 -0.95 0.00 -0.10 -0.04 0.93 -0.16 1d1oA15 ILE 73 HD13 -0.23 -0.01 -0.10 -0.04 0.88 0.50 1d1oA15 SER 74 H -0.16 0.48 -0.37 -0.55 8.46 7.86 1d1oA15 SER 74 HA -0.08 0.06 0.37 -0.75 4.49 4.09 1d1oA15 SER 74 HB2 -0.05 0.05 0.03 -0.04 3.95 3.94 1d1oA15 SER 74 HB3 -0.05 -0.12 0.03 -0.04 3.93 3.76 1d1oA15 GLN 75 H -0.07 0.61 -0.39 -0.55 8.47 8.08 1d1oA15 GLN 75 HA 0.00 0.05 0.23 -0.75 4.36 3.89 1d1oA15 GLN 75 HB2 0.02 0.09 0.06 -0.04 2.15 2.28 1d1oA15 GLN 75 HB3 0.02 -0.02 -0.05 -0.04 2.02 1.93 1d1oA15 GLN 75 HG2 0.05 -0.01 0.04 -0.04 2.40 2.43 1d1oA15 GLN 75 HG3 0.08 0.02 0.01 -0.04 2.39 2.47 1d1oA15 GLN 75 HE21 0.06 0.01 0.02 -0.04 6.97 7.02 1d1oA15 GLN 75 HE22 0.09 -0.05 -0.02 -0.04 7.69 7.67