============================================================================= 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 2.246 -4.280 -15.656 -99.200 -91.000 TYR 13 0.840 9.525 -9.311 -13.113 -99.200 -91.000 PHE 36 1.000 3.580 -11.298 -5.869 -99.200 -91.000 PHE 50 1.000 -1.687 -14.066 -19.661 -99.200 -91.000 PHE 63 1.000 -0.475 -1.153 -12.310 -99.200 -91.000 PHE 66 1.000 0.844 -7.492 -11.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1oA1 LYS 1 HA 0.03 -0.02 0.21 -0.75 4.32 3.80 1d1oA1 LYS 1 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 1d1oA1 LYS 1 HB3 0.03 -0.04 0.10 -0.04 1.79 1.84 1d1oA1 LYS 1 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 1d1oA1 LYS 1 HG3 0.05 -0.01 -0.22 -0.04 1.46 1.24 1d1oA1 LYS 1 HD2 0.04 -0.11 -0.01 -0.04 1.69 1.56 1d1oA1 LYS 1 HD3 0.03 0.03 0.00 -0.04 1.68 1.71 1d1oA1 LYS 1 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1d1oA1 LYS 1 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.93 1d1oA1 SER 2 H 0.05 0.20 0.09 -0.55 8.46 8.25 1d1oA1 SER 2 HA 0.09 0.00 0.25 -0.75 4.49 4.07 1d1oA1 SER 2 HB2 0.06 0.11 0.06 -0.04 3.95 4.14 1d1oA1 SER 2 HB3 0.08 0.07 0.05 -0.04 3.93 4.09 1d1oA1 PRO 3 HA 0.18 0.07 0.32 -0.51 4.44 4.50 1d1oA1 PRO 3 HB2 0.09 0.02 0.01 -0.04 2.28 2.36 1d1oA1 PRO 3 HB3 0.14 0.03 0.04 -0.04 2.02 2.19 1d1oA1 PRO 3 HG2 0.05 0.07 0.02 -0.04 2.03 2.13 1d1oA1 PRO 3 HG3 0.06 0.07 0.03 -0.04 2.03 2.15 1d1oA1 PRO 3 HD2 0.06 0.17 -0.19 -0.04 3.68 3.67 1d1oA1 PRO 3 HD3 0.05 0.10 0.10 -0.04 3.65 3.86 1d1oA1 GLU 4 H 0.07 0.30 -0.30 -0.55 8.60 8.12 1d1oA1 GLU 4 HA 0.01 0.02 0.38 -0.75 4.29 3.94 1d1oA1 GLU 4 HB2 0.04 0.17 0.13 -0.04 2.09 2.38 1d1oA1 GLU 4 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 1d1oA1 GLU 4 HG2 0.02 -0.02 0.01 -0.04 2.34 2.30 1d1oA1 GLU 4 HG3 0.04 -0.02 0.02 -0.04 2.34 2.33 1d1oA1 GLU 5 H 0.07 0.65 -0.05 -0.55 8.60 8.73 1d1oA1 GLU 5 HA 0.06 0.01 0.40 -0.75 4.29 4.00 1d1oA1 GLU 5 HB2 0.07 0.01 0.02 -0.04 2.09 2.14 1d1oA1 GLU 5 HB3 0.11 0.09 0.10 -0.04 1.99 2.25 1d1oA1 GLU 5 HG2 0.08 0.01 -0.04 -0.04 2.34 2.35 1d1oA1 GLU 5 HG3 0.11 -0.01 -0.16 -0.04 2.34 2.23 1d1oA1 LEU 6 H 0.17 0.76 -0.11 -0.55 8.37 8.64 1d1oA1 LEU 6 HA 0.27 -0.01 0.32 -0.75 4.35 4.19 1d1oA1 LEU 6 HB2 0.35 0.08 0.05 -0.04 1.64 2.09 1d1oA1 LEU 6 HB3 0.57 -0.07 -0.01 -0.04 1.64 2.08 1d1oA1 LEU 6 HG 0.22 0.03 0.04 -0.04 1.64 1.89 1d1oA1 LEU 6 HD13 0.16 -0.00 -0.21 -0.04 0.93 0.84 1d1oA1 LEU 6 HD23 0.44 -0.01 -0.06 -0.04 0.89 1.21 1d1oA1 LYS 7 H 0.14 0.62 -0.16 -0.55 8.42 8.47 1d1oA1 LYS 7 HA -0.31 -0.05 0.52 -0.75 4.32 3.73 1d1oA1 LYS 7 HB2 -0.37 0.10 0.13 -0.04 1.87 1.69 1d1oA1 LYS 7 HB3 -0.18 0.10 0.15 -0.04 1.79 1.82 1d1oA1 LYS 7 HG2 -0.41 -0.00 -0.09 -0.04 1.46 0.91 1d1oA1 LYS 7 HG3 -1.70 -0.08 0.05 -0.04 1.46 -0.31 1d1oA1 LYS 7 HD2 -0.47 -0.00 -0.03 -0.04 1.69 1.15 1d1oA1 LYS 7 HD3 -0.24 0.02 -0.03 -0.04 1.68 1.39 1d1oA1 LYS 7 HE2 -0.24 0.01 -0.02 -0.04 2.99 2.69 1d1oA1 LYS 7 HE3 -0.49 -0.06 -0.01 -0.04 2.99 2.39 1d1oA1 GLY 8 H 0.01 0.69 -0.10 -0.55 8.43 8.48 1d1oA1 GLY 8 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.88 1d1oA1 GLY 8 HA3 0.01 0.07 0.33 -0.51 4.01 3.92 1d1oA1 ILE 9 H 0.09 0.73 -0.02 -0.55 8.25 8.50 1d1oA1 ILE 9 HA 0.09 -0.01 0.39 -0.75 4.18 3.90 1d1oA1 ILE 9 HB 0.17 0.08 0.19 -0.04 1.89 2.29 1d1oA1 ILE 9 HG12 0.11 -0.04 0.02 -0.04 1.49 1.55 1d1oA1 ILE 9 HG13 0.09 0.10 0.06 -0.04 1.21 1.42 1d1oA1 ILE 9 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.95 1d1oA1 ILE 9 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.84 1d1oA1 PHE 10 H 0.15 0.72 -0.08 -0.55 8.34 8.58 1d1oA1 PHE 10 HA -0.22 -0.07 0.30 -0.75 4.62 3.87 1d1oA1 PHE 10 HB2 -0.64 -0.00 0.09 -0.04 3.15 2.55 1d1oA1 PHE 10 HB3 -0.14 0.14 0.24 -0.04 3.06 3.26 1d1oA1 PHE 10 HD2 -0.73 0.07 -0.09 -0.04 7.28 6.49 1d1oA1 PHE 10 HE2 0.03 0.04 -0.21 -0.04 7.38 7.20 1d1oA1 PHE 10 HZ 0.07 0.08 -0.32 -0.04 7.32 7.11 1d1oA1 GLU 11 H 0.11 0.74 -0.13 -0.55 8.60 8.77 1d1oA1 GLU 11 HA -0.11 0.08 0.41 -0.75 4.29 3.92 1d1oA1 GLU 11 HB2 0.04 -0.02 0.15 -0.04 2.09 2.22 1d1oA1 GLU 11 HB3 -0.02 0.09 0.19 -0.04 1.99 2.22 1d1oA1 GLU 11 HG2 -0.04 -0.03 -0.09 -0.04 2.34 2.13 1d1oA1 GLU 11 HG3 0.00 0.12 0.12 -0.04 2.34 2.53 1d1oA1 LYS 12 H -0.05 0.68 -0.06 -0.55 8.42 8.43 1d1oA1 LYS 12 HA -0.11 -0.02 0.42 -0.75 4.32 3.85 1d1oA1 LYS 12 HB2 -0.14 0.11 0.19 -0.04 1.87 1.99 1d1oA1 LYS 12 HB3 -0.21 -0.08 0.01 -0.04 1.79 1.48 1d1oA1 LYS 12 HG2 -0.08 -0.06 0.03 -0.04 1.46 1.30 1d1oA1 LYS 12 HG3 -0.06 0.12 0.08 -0.04 1.46 1.56 1d1oA1 LYS 12 HD2 -0.05 -0.00 -0.15 -0.04 1.69 1.45 1d1oA1 LYS 12 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.48 1d1oA1 LYS 12 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1d1oA1 LYS 12 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.83 1d1oA1 TYR 13 H -0.03 0.67 -0.06 -0.55 8.29 8.33 1d1oA1 TYR 13 HA -0.10 -0.00 0.49 -0.75 4.56 4.19 1d1oA1 TYR 13 HB2 -0.23 0.12 0.10 -0.04 3.06 3.02 1d1oA1 TYR 13 HB3 -0.14 -0.08 -0.04 -0.04 2.98 2.68 1d1oA1 TYR 13 HD2 -0.07 0.03 -0.10 -0.04 7.15 6.97 1d1oA1 TYR 13 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.66 1d1oA1 ALA 14 H -0.26 0.74 -0.06 -0.55 8.40 8.27 1d1oA1 ALA 14 HA -0.16 -0.04 0.33 -0.75 4.34 3.72 1d1oA1 ALA 14 HB3 -0.40 -0.03 -0.12 -0.04 1.41 0.82 1d1oA1 ALA 15 H -0.11 0.74 -0.16 -0.55 8.40 8.31 1d1oA1 ALA 15 HA -0.05 0.00 -0.03 -0.75 4.34 3.51 1d1oA1 ALA 15 HB3 -0.07 0.03 0.07 -0.04 1.41 1.41 1d1oA1 LYS 16 H -0.07 0.60 -0.45 -0.55 8.42 7.95 1d1oA1 LYS 16 HA -0.04 -0.01 0.46 -0.75 4.32 3.97 1d1oA1 LYS 16 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 1d1oA1 LYS 16 HB3 -0.03 -0.11 0.10 -0.04 1.79 1.71 1d1oA1 LYS 16 HG2 -0.11 0.30 0.22 -0.04 1.46 1.83 1d1oA1 LYS 16 HG3 -0.08 -0.12 0.08 -0.04 1.46 1.30 1d1oA1 LYS 16 HD2 -0.07 -0.07 0.04 -0.04 1.69 1.55 1d1oA1 LYS 16 HD3 -0.08 -0.01 -0.01 -0.04 1.68 1.54 1d1oA1 LYS 16 HE2 -0.19 0.14 -0.03 -0.04 2.99 2.86 1d1oA1 LYS 16 HE3 -0.17 -0.06 -0.02 -0.04 2.99 2.70 1d1oA1 GLU 17 H -0.03 0.71 -0.18 -0.55 8.60 8.55 1d1oA1 GLU 17 HA -0.01 0.04 0.61 -0.75 4.29 4.17 1d1oA1 GLU 17 HB2 -0.01 0.25 0.18 -0.04 2.09 2.47 1d1oA1 GLU 17 HB3 0.00 -0.13 0.23 -0.04 1.99 2.05 1d1oA1 GLU 17 HG2 -0.01 0.15 0.08 -0.04 2.34 2.53 1d1oA1 GLU 17 HG3 0.00 -0.28 0.15 -0.04 2.34 2.18 1d1oA1 GLY 18 H -0.02 0.58 -0.69 -0.55 8.43 7.75 1d1oA1 GLY 18 HA2 -0.01 0.05 0.35 -0.51 4.01 3.88 1d1oA1 GLY 18 HA3 -0.01 -0.01 0.45 -0.51 4.01 3.94 1d1oA1 ASP 19 H -0.00 0.60 -0.19 -0.55 8.40 8.26 1d1oA1 ASP 19 HA 0.01 0.03 0.39 -0.75 4.63 4.31 1d1oA1 ASP 19 HB2 0.02 0.03 0.09 -0.04 2.71 2.82 1d1oA1 ASP 19 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 1d1oA1 PRO 20 HA -0.04 0.14 0.16 -0.51 4.44 4.19 1d1oA1 PRO 20 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1d1oA1 PRO 20 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1d1oA1 PRO 20 HG2 0.02 -0.04 0.00 -0.04 2.03 1.98 1d1oA1 PRO 20 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1d1oA1 PRO 20 HD2 0.02 -0.02 0.19 -0.04 3.68 3.83 1d1oA1 PRO 20 HD3 0.00 0.33 0.30 -0.04 3.65 4.23 1d1oA1 ASN 21 H 0.05 0.07 -0.49 -0.55 8.53 7.61 1d1oA1 ASN 21 HA 0.28 0.20 0.73 -0.75 4.76 5.21 1d1oA1 ASN 21 HB2 0.17 -0.09 0.15 -0.04 2.88 3.08 1d1oA1 ASN 21 HB3 0.10 0.05 -0.10 -0.04 2.79 2.80 1d1oA1 ASN 21 HD21 0.15 -0.09 -0.10 -0.04 7.03 6.95 1d1oA1 ASN 21 HD22 0.08 0.02 -0.11 -0.04 7.74 7.70 1d1oA1 GLN 22 H -0.01 0.43 -0.23 -0.55 8.47 8.12 1d1oA1 GLN 22 HA 0.30 0.18 0.64 -0.75 4.36 4.74 1d1oA1 GLN 22 HB2 0.10 -0.08 -0.45 -0.04 2.15 1.68 1d1oA1 GLN 22 HB3 0.09 -0.01 -0.25 -0.04 2.02 1.81 1d1oA1 GLN 22 HG2 0.17 -0.08 -0.72 -0.04 2.40 1.74 1d1oA1 GLN 22 HG3 0.19 0.08 -0.06 -0.04 2.39 2.55 1d1oA1 GLN 22 HE21 0.07 -0.02 -0.15 -0.04 6.97 6.83 1d1oA1 GLN 22 HE22 0.07 0.03 -0.07 -0.04 7.69 7.67 1d1oA1 LEU 23 H 0.16 0.67 0.13 -0.55 8.37 8.79 1d1oA1 LEU 23 HA -0.02 0.17 0.78 -0.75 4.35 4.54 1d1oA1 LEU 23 HB2 0.20 -0.05 0.18 -0.04 1.64 1.93 1d1oA1 LEU 23 HB3 0.09 -0.04 -0.10 -0.04 1.64 1.55 1d1oA1 LEU 23 HG -0.59 0.00 -0.18 -0.04 1.64 0.84 1d1oA1 LEU 23 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1d1oA1 LEU 23 HD23 -0.31 0.07 -0.18 -0.04 0.89 0.43 1d1oA1 SER 24 H 0.06 0.24 0.13 -0.55 8.46 8.35 1d1oA1 SER 24 HA 0.14 0.26 0.70 -0.75 4.49 4.84 1d1oA1 SER 24 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 1d1oA1 SER 24 HB3 -0.01 0.05 0.14 -0.04 3.93 4.07 1d1oA1 LYS 25 H -0.32 0.41 0.22 -0.55 8.42 8.17 1d1oA1 LYS 25 HA -0.67 0.08 0.36 -0.75 4.32 3.33 1d1oA1 LYS 25 HB2 -0.30 -0.04 0.10 -0.04 1.87 1.58 1d1oA1 LYS 25 HB3 -0.47 0.03 0.03 -0.04 1.79 1.33 1d1oA1 LYS 25 HG2 -0.64 0.04 0.05 -0.04 1.46 0.87 1d1oA1 LYS 25 HG3 -2.04 0.08 0.12 -0.04 1.46 -0.43 1d1oA1 LYS 25 HD2 -0.27 -0.02 0.22 -0.04 1.69 1.57 1d1oA1 LYS 25 HD3 -0.23 -0.05 0.09 -0.04 1.68 1.46 1d1oA1 LYS 25 HE2 -0.09 -0.04 0.10 -0.04 2.99 2.93 1d1oA1 LYS 25 HE3 -0.16 -0.03 0.06 -0.04 2.99 2.82 1d1oA1 GLU 26 H -0.10 0.13 -0.23 -0.55 8.60 7.86 1d1oA1 GLU 26 HA -0.03 0.08 0.39 -0.75 4.29 3.98 1d1oA1 GLU 26 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 1d1oA1 GLU 26 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 1d1oA1 GLU 26 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 1d1oA1 GLU 26 HG3 -0.07 -0.06 0.04 -0.04 2.34 2.21 1d1oA1 GLU 27 H 0.02 0.24 -0.29 -0.55 8.60 8.02 1d1oA1 GLU 27 HA 0.05 0.10 0.40 -0.75 4.29 4.07 1d1oA1 GLU 27 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 1d1oA1 GLU 27 HB3 0.03 -0.06 0.09 -0.04 1.99 2.00 1d1oA1 GLU 27 HG2 -0.00 0.14 -0.22 -0.04 2.34 2.21 1d1oA1 GLU 27 HG3 0.06 -0.07 -0.18 -0.04 2.34 2.12 1d1oA1 LEU 28 H 0.11 0.64 -0.23 -0.55 8.37 8.35 1d1oA1 LEU 28 HA 0.13 0.03 0.33 -0.75 4.35 4.08 1d1oA1 LEU 28 HB2 0.38 0.03 -0.06 -0.04 1.64 1.94 1d1oA1 LEU 28 HB3 0.37 0.08 0.03 -0.04 1.64 2.08 1d1oA1 LEU 28 HG 0.30 -0.01 -0.07 -0.04 1.64 1.82 1d1oA1 LEU 28 HD13 0.25 0.00 -0.25 -0.04 0.93 0.89 1d1oA1 LEU 28 HD23 0.35 -0.01 -0.03 -0.04 0.89 1.15 1d1oA1 LYS 29 H 0.07 0.71 -0.10 -0.55 8.42 8.55 1d1oA1 LYS 29 HA 0.06 -0.00 0.35 -0.75 4.32 3.97 1d1oA1 LYS 29 HB2 0.02 0.05 0.11 -0.04 1.87 2.00 1d1oA1 LYS 29 HB3 0.01 0.11 0.16 -0.04 1.79 2.02 1d1oA1 LYS 29 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.22 1d1oA1 LYS 29 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 1d1oA1 LYS 29 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1d1oA1 LYS 29 HD3 0.00 0.03 -0.04 -0.04 1.68 1.62 1d1oA1 LYS 29 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1d1oA1 LYS 29 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1d1oA1 LEU 30 H 0.00 0.57 -0.27 -0.55 8.37 8.13 1d1oA1 LEU 30 HA 0.00 -0.02 0.23 -0.75 4.35 3.81 1d1oA1 LEU 30 HB2 0.03 0.02 0.12 -0.04 1.64 1.77 1d1oA1 LEU 30 HB3 0.04 0.08 0.20 -0.04 1.64 1.92 1d1oA1 LEU 30 HG 0.21 0.01 -0.21 -0.04 1.64 1.60 1d1oA1 LEU 30 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 1d1oA1 LEU 30 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.93 1d1oA1 LEU 31 H -0.19 0.60 -0.21 -0.55 8.37 8.02 1d1oA1 LEU 31 HA -1.12 0.00 0.43 -0.75 4.35 2.91 1d1oA1 LEU 31 HB2 -1.15 0.00 0.09 -0.04 1.64 0.54 1d1oA1 LEU 31 HB3 -0.27 0.13 0.17 -0.04 1.64 1.63 1d1oA1 LEU 31 HG -0.93 -0.03 -0.06 -0.04 1.64 0.58 1d1oA1 LEU 31 HD13 -0.18 -0.01 -0.09 -0.04 0.93 0.60 1d1oA1 LEU 31 HD23 0.05 -0.01 -0.26 -0.04 0.89 0.63 1d1oA1 LEU 32 H -0.04 0.69 -0.10 -0.55 8.37 8.37 1d1oA1 LEU 32 HA 0.05 -0.06 0.31 -0.75 4.35 3.90 1d1oA1 LEU 32 HB2 0.09 0.15 0.11 -0.04 1.64 1.94 1d1oA1 LEU 32 HB3 0.10 -0.05 -0.08 -0.04 1.64 1.57 1d1oA1 LEU 32 HG 0.29 -0.03 -0.02 -0.04 1.64 1.85 1d1oA1 LEU 32 HD13 0.27 0.02 -0.06 -0.04 0.93 1.12 1d1oA1 LEU 32 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.82 1d1oA1 GLN 33 H -0.03 0.61 -0.30 -0.55 8.47 8.21 1d1oA1 GLN 33 HA 0.02 0.00 0.28 -0.75 4.36 3.91 1d1oA1 GLN 33 HB2 -0.00 0.08 0.06 -0.04 2.15 2.26 1d1oA1 GLN 33 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.92 1d1oA1 GLN 33 HG2 0.01 0.06 -0.23 -0.04 2.40 2.20 1d1oA1 GLN 33 HG3 0.01 -0.07 -0.07 -0.04 2.39 2.22 1d1oA1 GLN 33 HE21 0.03 0.51 0.04 -0.04 6.97 7.51 1d1oA1 GLN 33 HE22 0.04 -0.11 -0.12 -0.04 7.69 7.46 1d1oA1 THR 34 H -0.06 0.57 -0.07 -0.55 8.28 8.17 1d1oA1 THR 34 HA -0.01 -0.00 0.32 -0.75 4.39 3.95 1d1oA1 THR 34 HB 0.02 0.01 0.17 -0.04 4.32 4.48 1d1oA1 THR 34 HG23 0.07 -0.03 -0.04 -0.04 1.22 1.19 1d1oA1 GLU 35 H -0.25 0.70 0.04 -0.55 8.60 8.54 1d1oA1 GLU 35 HA -0.26 0.03 0.47 -0.75 4.29 3.77 1d1oA1 GLU 35 HB2 -1.16 0.00 -0.02 -0.04 2.09 0.87 1d1oA1 GLU 35 HB3 -1.07 -0.06 0.00 -0.04 1.99 0.82 1d1oA1 GLU 35 HG2 -0.32 0.14 0.07 -0.04 2.34 2.19 1d1oA1 GLU 35 HG3 -0.23 -0.08 -0.04 -0.04 2.34 1.94 1d1oA1 PHE 36 H -0.18 0.46 -0.21 -0.55 8.34 7.86 1d1oA1 PHE 36 HA 0.02 0.12 0.77 -0.75 4.62 4.78 1d1oA1 PHE 36 HB2 0.01 0.03 0.20 -0.04 3.15 3.35 1d1oA1 PHE 36 HB3 0.00 -0.12 0.15 -0.04 3.06 3.05 1d1oA1 PHE 36 HD2 0.02 0.04 -0.07 -0.04 7.28 7.22 1d1oA1 PHE 36 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 1d1oA1 PHE 36 HZ 0.11 -0.02 -0.08 -0.04 7.32 7.29 1d1oA1 PRO 37 HA 0.04 0.15 0.32 -0.51 4.44 4.45 1d1oA1 PRO 37 HB2 0.04 -0.07 0.03 -0.04 2.28 2.24 1d1oA1 PRO 37 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1d1oA1 PRO 37 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 1d1oA1 PRO 37 HG3 0.02 0.22 0.10 -0.04 2.03 2.33 1d1oA1 PRO 37 HD2 0.08 0.04 0.04 -0.04 3.68 3.80 1d1oA1 PRO 37 HD3 0.01 0.26 -0.51 -0.04 3.65 3.37 1d1oA1 SER 38 H 0.08 0.11 -0.28 -0.55 8.46 7.82 1d1oA1 SER 38 HA 0.03 0.13 0.64 -0.75 4.49 4.55 1d1oA1 SER 38 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 1d1oA1 SER 38 HB3 0.03 0.01 0.02 -0.04 3.93 3.95 1d1oA1 LEU 39 H 0.09 0.56 0.02 -0.55 8.37 8.50 1d1oA1 LEU 39 HA 0.00 0.06 0.24 -0.75 4.35 3.90 1d1oA1 LEU 39 HB2 0.02 -0.01 0.12 -0.04 1.64 1.72 1d1oA1 LEU 39 HB3 0.11 0.08 0.11 -0.04 1.64 1.90 1d1oA1 LEU 39 HG -0.05 0.01 0.02 -0.04 1.64 1.58 1d1oA1 LEU 39 HD13 -0.23 0.00 -0.03 -0.04 0.93 0.63 1d1oA1 LEU 39 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.61 1d1oA1 LEU 40 H 0.06 0.23 -0.34 -0.55 8.37 7.77 1d1oA1 LEU 40 HA 0.03 0.04 0.32 -0.75 4.35 3.99 1d1oA1 LEU 40 HB2 0.03 -0.09 -0.17 -0.04 1.64 1.37 1d1oA1 LEU 40 HB3 0.05 -0.00 -0.08 -0.04 1.64 1.56 1d1oA1 LEU 40 HG 0.03 -0.09 -0.20 -0.04 1.64 1.35 1d1oA1 LEU 40 HD13 0.06 -0.00 -0.32 -0.04 0.93 0.62 1d1oA1 LEU 40 HD23 0.03 -0.04 -0.38 -0.04 0.89 0.46 1d1oA1 LYS 41 H 0.02 0.49 -0.66 -0.55 8.42 7.72 1d1oA1 LYS 41 HA 0.01 0.09 0.36 -0.75 4.32 4.04 1d1oA1 LYS 41 HB2 0.01 0.10 -0.07 -0.04 1.87 1.86 1d1oA1 LYS 41 HB3 0.01 0.05 0.10 -0.04 1.79 1.91 1d1oA1 LYS 41 HG2 0.01 -0.05 -0.15 -0.04 1.46 1.22 1d1oA1 LYS 41 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1d1oA1 LYS 41 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1d1oA1 LYS 41 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1d1oA1 LYS 41 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1d1oA1 LYS 41 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1d1oA1 GLY 42 H 0.02 0.76 0.24 -0.55 8.43 8.90 1d1oA1 GLY 42 HA2 0.01 0.10 0.52 -0.51 4.01 4.13 1d1oA1 GLY 42 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1d1oA1 MET 43 H 0.01 0.22 0.06 -0.55 8.47 8.22 1d1oA1 MET 43 HA 0.02 0.09 0.23 -0.75 4.52 4.10 1d1oA1 MET 43 HB2 0.01 -0.04 0.11 -0.04 2.15 2.18 1d1oA1 MET 43 HB3 0.01 0.04 0.03 -0.04 2.03 2.06 1d1oA1 MET 43 HG2 0.01 0.00 0.10 -0.04 2.63 2.70 1d1oA1 MET 43 HG3 0.01 0.04 0.03 -0.04 2.56 2.60 1d1oA1 MET 43 HE3 0.01 0.02 -0.01 -0.04 2.10 2.09 1d1oA1 SER 44 H 0.01 0.12 -0.12 -0.55 8.46 7.92 1d1oA1 SER 44 HA 0.01 0.04 0.37 -0.75 4.49 4.15 1d1oA1 SER 44 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 1d1oA1 SER 44 HB3 0.01 0.03 0.08 -0.04 3.93 4.00 1d1oA1 THR 45 H 0.02 0.63 -0.14 -0.55 8.28 8.23 1d1oA1 THR 45 HA 0.02 -0.04 0.38 -0.75 4.39 4.00 1d1oA1 THR 45 HB 0.02 0.25 0.15 -0.04 4.32 4.70 1d1oA1 THR 45 HG23 0.01 -0.03 0.06 -0.04 1.22 1.23 1d1oA1 LEU 46 H 0.03 0.68 -0.35 -0.55 8.37 8.18 1d1oA1 LEU 46 HA 0.08 -0.02 0.38 -0.75 4.35 4.04 1d1oA1 LEU 46 HB2 0.04 0.06 0.13 -0.04 1.64 1.82 1d1oA1 LEU 46 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 1d1oA1 LEU 46 HG 0.04 -0.05 -0.14 -0.04 1.64 1.45 1d1oA1 LEU 46 HD13 0.12 -0.00 0.02 -0.04 0.93 1.02 1d1oA1 LEU 46 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72 1d1oA1 ASP 47 H 0.03 0.59 -0.18 -0.55 8.40 8.29 1d1oA1 ASP 47 HA 0.04 0.03 0.42 -0.75 4.63 4.37 1d1oA1 ASP 47 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 1d1oA1 ASP 47 HB3 0.02 0.06 0.18 -0.04 2.70 2.92 1d1oA1 GLU 48 H 0.04 0.23 -0.11 -0.55 8.60 8.21 1d1oA1 GLU 48 HA 0.04 0.05 0.33 -0.75 4.29 3.95 1d1oA1 GLU 48 HB2 0.02 0.09 0.18 -0.04 2.09 2.34 1d1oA1 GLU 48 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 1d1oA1 GLU 48 HG2 0.02 0.01 0.02 -0.04 2.34 2.34 1d1oA1 GLU 48 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1d1oA1 LEU 49 H 0.05 0.71 0.02 -0.55 8.37 8.60 1d1oA1 LEU 49 HA 0.01 0.03 0.35 -0.75 4.35 3.99 1d1oA1 LEU 49 HB2 0.03 0.06 0.02 -0.04 1.64 1.71 1d1oA1 LEU 49 HB3 0.08 -0.02 0.09 -0.04 1.64 1.74 1d1oA1 LEU 49 HG 0.03 -0.04 -0.22 -0.04 1.64 1.37 1d1oA1 LEU 49 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.85 1d1oA1 LEU 49 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1d1oA1 PHE 50 H 0.20 0.74 -0.08 -0.55 8.34 8.65 1d1oA1 PHE 50 HA 0.02 -0.08 0.33 -0.75 4.62 4.14 1d1oA1 PHE 50 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 1d1oA1 PHE 50 HB3 0.02 0.10 0.11 -0.04 3.06 3.25 1d1oA1 PHE 50 HD2 0.04 0.06 -0.13 -0.04 7.28 7.21 1d1oA1 PHE 50 HE2 0.05 0.14 -0.30 -0.04 7.38 7.23 1d1oA1 PHE 50 HZ 0.05 0.01 -0.08 -0.04 7.32 7.26 1d1oA1 GLU 51 H 0.16 0.57 -0.21 -0.55 8.60 8.57 1d1oA1 GLU 51 HA 0.12 0.01 0.34 -0.75 4.29 4.01 1d1oA1 GLU 51 HB2 0.09 0.03 0.13 -0.04 2.09 2.30 1d1oA1 GLU 51 HB3 0.05 0.07 0.16 -0.04 1.99 2.23 1d1oA1 GLU 51 HG2 0.03 0.01 -0.18 -0.04 2.34 2.16 1d1oA1 GLU 51 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1d1oA1 GLU 52 H 0.02 0.58 -0.22 -0.55 8.60 8.43 1d1oA1 GLU 52 HA -0.02 0.02 0.42 -0.75 4.29 3.96 1d1oA1 GLU 52 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 1d1oA1 GLU 52 HB3 -0.02 0.04 0.15 -0.04 1.99 2.11 1d1oA1 GLU 52 HG2 -0.04 -0.00 -0.17 -0.04 2.34 2.09 1d1oA1 GLU 52 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1d1oA1 LEU 53 H -0.07 0.72 0.04 -0.55 8.37 8.52 1d1oA1 LEU 53 HA -0.11 0.00 0.34 -0.75 4.35 3.83 1d1oA1 LEU 53 HB2 -0.10 0.10 0.07 -0.04 1.64 1.67 1d1oA1 LEU 53 HB3 -0.24 -0.02 0.11 -0.04 1.64 1.45 1d1oA1 LEU 53 HG -0.15 -0.00 -0.04 -0.04 1.64 1.41 1d1oA1 LEU 53 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.67 1d1oA1 LEU 53 HD23 -0.15 -0.02 -0.32 -0.04 0.89 0.36 1d1oA1 ASP 54 H -0.28 0.78 -0.11 -0.55 8.40 8.23 1d1oA1 ASP 54 HA -0.19 -0.09 0.29 -0.75 4.63 3.88 1d1oA1 ASP 54 HB2 -1.08 -0.02 -0.04 -0.04 2.71 1.54 1d1oA1 ASP 54 HB3 -0.27 0.22 0.01 -0.04 2.70 2.61 1d1oA1 LYS 55 H -0.08 0.66 -0.34 -0.55 8.42 8.11 1d1oA1 LYS 55 HA -0.02 0.18 0.19 -0.75 4.32 3.91 1d1oA1 LYS 55 HB2 -0.04 0.30 0.14 -0.04 1.87 2.22 1d1oA1 LYS 55 HB3 -0.04 -0.15 0.15 -0.04 1.79 1.71 1d1oA1 LYS 55 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 1d1oA1 LYS 55 HG3 -0.02 -0.06 -0.15 -0.04 1.46 1.19 1d1oA1 LYS 55 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1d1oA1 LYS 55 HD3 -0.01 0.01 0.09 -0.04 1.68 1.73 1d1oA1 LYS 55 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1d1oA1 LYS 55 HE3 -0.01 -0.07 0.03 -0.04 2.99 2.90 1d1oA1 ALA 56 H -0.03 0.03 -0.07 -0.55 8.40 7.78 1d1oA1 ALA 56 HA -0.00 0.16 0.58 -0.75 4.34 4.33 1d1oA1 ALA 56 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1d1oA1 GLY 57 H -0.01 -0.04 -0.12 -0.55 8.43 7.71 1d1oA1 GLY 57 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 1d1oA1 GLY 57 HA3 0.03 0.12 0.35 -0.51 4.01 4.01 1d1oA1 ASP 58 H 0.02 0.59 -0.18 -0.55 8.40 8.28 1d1oA1 ASP 58 HA 0.09 0.16 0.30 -0.75 4.63 4.43 1d1oA1 ASP 58 HB2 0.05 0.11 -0.14 -0.04 2.71 2.68 1d1oA1 ASP 58 HB3 0.06 0.06 0.06 -0.04 2.70 2.84 1d1oA1 GLY 59 H 0.11 0.71 0.20 -0.55 8.43 8.90 1d1oA1 GLY 59 HA2 0.14 0.08 0.61 -0.51 4.01 4.32 1d1oA1 GLY 59 HA3 0.10 0.02 0.32 -0.51 4.01 3.94 1d1oA1 GLU 60 H 0.15 0.25 -0.07 -0.55 8.60 8.38 1d1oA1 GLU 60 HA 0.34 0.19 0.65 -0.75 4.29 4.71 1d1oA1 GLU 60 HB2 0.11 0.02 -0.07 -0.04 2.09 2.12 1d1oA1 GLU 60 HB3 0.14 -0.04 -0.37 -0.04 1.99 1.68 1d1oA1 GLU 60 HG2 0.08 0.06 -0.18 -0.04 2.34 2.25 1d1oA1 GLU 60 HG3 0.11 -0.06 -0.33 -0.04 2.34 2.02 1d1oA1 VAL 61 H 0.26 0.78 0.15 -0.55 8.24 8.88 1d1oA1 VAL 61 HA 0.00 0.00 0.59 -0.75 4.13 3.98 1d1oA1 VAL 61 HB 0.21 0.07 0.19 -0.04 2.12 2.55 1d1oA1 VAL 61 HG13 0.28 -0.01 -0.17 -0.04 0.97 1.03 1d1oA1 VAL 61 HG23 -0.57 0.01 -0.12 -0.04 0.95 0.23 1d1oA1 SER 62 H 0.09 0.11 0.24 -0.55 8.46 8.35 1d1oA1 SER 62 HA 0.34 0.39 0.82 -0.75 4.49 5.29 1d1oA1 SER 62 HB2 0.10 0.05 0.21 -0.04 3.95 4.28 1d1oA1 SER 62 HB3 0.10 0.12 0.15 -0.04 3.93 4.26 1d1oA1 PHE 63 H 0.04 0.38 0.17 -0.55 8.34 8.37 1d1oA1 PHE 63 HA -1.12 0.10 0.33 -0.75 4.62 3.18 1d1oA1 PHE 63 HB2 -0.88 0.10 0.11 -0.04 3.15 2.44 1d1oA1 PHE 63 HB3 -0.27 0.00 0.08 -0.04 3.06 2.83 1d1oA1 PHE 63 HD2 -0.72 0.00 -0.05 -0.04 7.28 6.47 1d1oA1 PHE 63 HE2 0.00 0.03 -0.14 -0.04 7.38 7.22 1d1oA1 PHE 63 HZ 0.02 0.07 -0.01 -0.04 7.32 7.35 1d1oA1 GLU 64 H -0.05 0.07 -0.28 -0.55 8.60 7.79 1d1oA1 GLU 64 HA -0.19 0.13 0.46 -0.75 4.29 3.94 1d1oA1 GLU 64 HB2 -0.03 -0.09 0.07 -0.04 2.09 1.99 1d1oA1 GLU 64 HB3 -0.05 0.09 0.01 -0.04 1.99 1.99 1d1oA1 GLU 64 HG2 -0.01 0.07 0.03 -0.04 2.34 2.40 1d1oA1 GLU 64 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30 1d1oA1 GLU 65 H -0.05 0.05 -0.21 -0.55 8.60 7.85 1d1oA1 GLU 65 HA -0.09 0.14 0.45 -0.75 4.29 4.03 1d1oA1 GLU 65 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 1d1oA1 GLU 65 HB3 -0.09 0.18 -0.00 -0.04 1.99 2.03 1d1oA1 GLU 65 HG2 -0.02 -0.07 0.13 -0.04 2.34 2.35 1d1oA1 GLU 65 HG3 -0.04 -0.07 0.12 -0.04 2.34 2.31 1d1oA1 PHE 66 H -0.00 0.59 -0.21 -0.55 8.34 8.17 1d1oA1 PHE 66 HA -0.07 0.00 0.26 -0.75 4.62 4.07 1d1oA1 PHE 66 HB2 -0.01 0.05 -0.08 -0.04 3.15 3.07 1d1oA1 PHE 66 HB3 -0.51 0.09 0.06 -0.04 3.06 2.66 1d1oA1 PHE 66 HD2 0.09 0.00 -0.15 -0.04 7.28 7.19 1d1oA1 PHE 66 HE2 0.22 0.01 -0.07 -0.04 7.38 7.50 1d1oA1 PHE 66 HZ 0.27 0.02 -0.08 -0.04 7.32 7.49 1d1oA1 GLN 67 H -0.40 0.65 -0.22 -0.55 8.47 7.95 1d1oA1 GLN 67 HA -0.28 -0.03 0.41 -0.75 4.36 3.71 1d1oA1 GLN 67 HB2 -0.33 0.19 0.16 -0.04 2.15 2.13 1d1oA1 GLN 67 HB3 -0.23 -0.03 0.04 -0.04 2.02 1.76 1d1oA1 GLN 67 HG2 -0.39 -0.04 0.02 -0.04 2.40 1.95 1d1oA1 GLN 67 HG3 -1.31 0.04 0.05 -0.04 2.39 1.12 1d1oA1 GLN 67 HE21 -0.74 0.35 -0.32 -0.04 6.97 6.22 1d1oA1 GLN 67 HE22 -0.17 -0.08 -0.13 -0.04 7.69 7.27 1d1oA1 VAL 68 H -0.19 0.42 -0.40 -0.55 8.24 7.52 1d1oA1 VAL 68 HA -0.13 0.02 0.54 -0.75 4.13 3.81 1d1oA1 VAL 68 HB -0.13 0.14 0.19 -0.04 2.12 2.28 1d1oA1 VAL 68 HG13 -0.09 -0.01 0.00 -0.04 0.97 0.83 1d1oA1 VAL 68 HG23 -0.10 0.01 0.12 -0.04 0.95 0.94 1d1oA1 LEU 69 H -0.28 0.35 -0.16 -0.55 8.37 7.74 1d1oA1 LEU 69 HA -0.21 0.04 0.49 -0.75 4.35 3.91 1d1oA1 LEU 69 HB2 -0.33 -0.04 0.12 -0.04 1.64 1.34 1d1oA1 LEU 69 HB3 -0.80 0.09 0.13 -0.04 1.64 1.02 1d1oA1 LEU 69 HG -0.25 -0.04 -0.04 -0.04 1.64 1.28 1d1oA1 LEU 69 HD13 -0.27 -0.02 -0.11 -0.04 0.93 0.49 1d1oA1 LEU 69 HD23 -0.12 -0.00 -0.02 -0.04 0.89 0.71 1d1oA1 VAL 70 H -0.39 0.56 -0.04 -0.55 8.24 7.82 1d1oA1 VAL 70 HA -0.22 -0.03 0.31 -0.75 4.13 3.44 1d1oA1 VAL 70 HB -0.14 0.10 0.13 -0.04 2.12 2.16 1d1oA1 VAL 70 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 1d1oA1 VAL 70 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 1d1oA1 LYS 71 H -0.16 0.63 -0.20 -0.55 8.42 8.14 1d1oA1 LYS 71 HA -0.09 -0.00 0.42 -0.75 4.32 3.89 1d1oA1 LYS 71 HB2 -0.11 0.16 0.16 -0.04 1.87 2.04 1d1oA1 LYS 71 HB3 -0.08 -0.06 0.08 -0.04 1.79 1.69 1d1oA1 LYS 71 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 1d1oA1 LYS 71 HG3 -0.10 0.14 0.05 -0.04 1.46 1.51 1d1oA1 LYS 71 HD2 -0.06 -0.02 0.02 -0.04 1.69 1.59 1d1oA1 LYS 71 HD3 -0.06 -0.06 -0.01 -0.04 1.68 1.50 1d1oA1 LYS 71 HE2 -0.10 -0.01 -0.13 -0.04 2.99 2.71 1d1oA1 LYS 71 HE3 -0.09 0.05 0.04 -0.04 2.99 2.96 1d1oA1 LYS 72 H -0.15 0.38 -0.48 -0.55 8.42 7.61 1d1oA1 LYS 72 HA -0.10 0.05 0.70 -0.75 4.32 4.22 1d1oA1 LYS 72 HB2 -0.15 0.07 0.18 -0.04 1.87 1.93 1d1oA1 LYS 72 HB3 -0.11 -0.07 0.04 -0.04 1.79 1.61 1d1oA1 LYS 72 HG2 -0.09 -0.04 -0.00 -0.04 1.46 1.29 1d1oA1 LYS 72 HG3 -0.12 0.21 0.09 -0.04 1.46 1.59 1d1oA1 LYS 72 HD2 -0.11 -0.04 0.01 -0.04 1.69 1.52 1d1oA1 LYS 72 HD3 -0.08 -0.03 -0.00 -0.04 1.68 1.53 1d1oA1 LYS 72 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1d1oA1 LYS 72 HE3 -0.09 0.03 -0.09 -0.04 2.99 2.80 1d1oA1 ILE 73 H -0.22 0.52 0.10 -0.55 8.25 8.11 1d1oA1 ILE 73 HA -0.25 -0.01 0.31 -0.75 4.18 3.48 1d1oA1 ILE 73 HB -0.57 -0.06 0.07 -0.04 1.89 1.29 1d1oA1 ILE 73 HG12 -0.17 0.18 -0.01 -0.04 1.49 1.45 1d1oA1 ILE 73 HG13 -0.18 -0.08 -0.34 -0.04 1.21 0.56 1d1oA1 ILE 73 HG23 -0.52 -0.01 -0.10 -0.04 0.93 0.26 1d1oA1 ILE 73 HD13 -0.18 -0.02 -0.10 -0.04 0.88 0.54 1d1oA1 SER 74 H -0.13 0.65 -0.35 -0.55 8.46 8.09 1d1oA1 SER 74 HA -0.07 0.04 0.26 -0.75 4.49 3.97 1d1oA1 SER 74 HB2 -0.06 0.07 0.03 -0.04 3.95 3.95 1d1oA1 SER 74 HB3 -0.05 -0.12 0.01 -0.04 3.93 3.73 1d1oA1 GLN 75 H -0.08 0.61 -0.31 -0.55 8.47 8.14 1d1oA1 GLN 75 HA -0.01 0.06 0.23 -0.75 4.36 3.89 1d1oA1 GLN 75 HB2 -0.03 0.10 0.08 -0.04 2.15 2.26 1d1oA1 GLN 75 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.91 1d1oA1 GLN 75 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 1d1oA1 GLN 75 HG3 0.06 0.02 0.02 -0.04 2.39 2.44 1d1oA1 GLN 75 HE21 0.10 -0.09 0.01 -0.04 6.97 6.95 1d1oA1 GLN 75 HE22 0.11 0.04 -0.02 -0.04 7.69 7.78