============================================================================= 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 -4.527 -15.712 -99.200 -91.000 TYR 13 0.840 9.604 -9.243 -13.075 -99.200 -91.000 PHE 36 1.000 3.758 -10.878 -6.136 -99.200 -91.000 PHE 50 1.000 -1.614 -14.205 -19.786 -99.200 -91.000 PHE 63 1.000 -0.624 -0.968 -12.639 -99.200 -91.000 PHE 66 1.000 0.961 -7.556 -11.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1oA10 LYS 1 HA 0.03 -0.02 0.21 -0.75 4.32 3.79 1d1oA10 LYS 1 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 1d1oA10 LYS 1 HB3 0.03 -0.06 0.12 -0.04 1.79 1.83 1d1oA10 LYS 1 HG2 0.04 -0.05 -0.24 -0.04 1.46 1.18 1d1oA10 LYS 1 HG3 0.03 0.01 -0.01 -0.04 1.46 1.44 1d1oA10 LYS 1 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1d1oA10 LYS 1 HD3 0.02 0.02 0.00 -0.04 1.68 1.69 1d1oA10 LYS 1 HE2 0.03 0.04 -0.01 -0.04 2.99 3.02 1d1oA10 LYS 1 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1d1oA10 SER 2 H 0.04 0.21 0.10 -0.55 8.46 8.27 1d1oA10 SER 2 HA 0.07 0.00 0.25 -0.75 4.49 4.06 1d1oA10 SER 2 HB2 0.04 0.08 0.08 -0.04 3.95 4.11 1d1oA10 SER 2 HB3 0.06 0.02 0.06 -0.04 3.93 4.03 1d1oA10 PRO 3 HA 0.15 0.07 0.38 -0.51 4.44 4.52 1d1oA10 PRO 3 HB2 0.09 0.02 0.00 -0.04 2.28 2.36 1d1oA10 PRO 3 HB3 0.12 0.03 0.04 -0.04 2.02 2.17 1d1oA10 PRO 3 HG2 0.04 0.07 0.02 -0.04 2.03 2.13 1d1oA10 PRO 3 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 1d1oA10 PRO 3 HD2 0.05 0.17 -0.16 -0.04 3.68 3.70 1d1oA10 PRO 3 HD3 0.04 0.12 0.11 -0.04 3.65 3.88 1d1oA10 GLU 4 H 0.07 0.30 -0.29 -0.55 8.60 8.13 1d1oA10 GLU 4 HA 0.01 0.02 0.39 -0.75 4.29 3.96 1d1oA10 GLU 4 HB2 0.03 0.17 0.12 -0.04 2.09 2.37 1d1oA10 GLU 4 HB3 0.01 -0.03 0.02 -0.04 1.99 1.96 1d1oA10 GLU 4 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 1d1oA10 GLU 4 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1d1oA10 GLU 5 H 0.07 0.70 -0.04 -0.55 8.60 8.79 1d1oA10 GLU 5 HA 0.06 0.01 0.43 -0.75 4.29 4.03 1d1oA10 GLU 5 HB2 0.07 0.02 -0.01 -0.04 2.09 2.13 1d1oA10 GLU 5 HB3 0.10 0.11 0.12 -0.04 1.99 2.28 1d1oA10 GLU 5 HG2 0.11 -0.02 -0.14 -0.04 2.34 2.25 1d1oA10 GLU 5 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 1d1oA10 LEU 6 H 0.16 0.74 -0.11 -0.55 8.37 8.61 1d1oA10 LEU 6 HA 0.31 -0.01 0.36 -0.75 4.35 4.26 1d1oA10 LEU 6 HB2 0.31 0.11 0.11 -0.04 1.64 2.12 1d1oA10 LEU 6 HB3 0.53 -0.07 -0.01 -0.04 1.64 2.05 1d1oA10 LEU 6 HG 0.20 0.05 0.04 -0.04 1.64 1.89 1d1oA10 LEU 6 HD13 0.09 -0.02 -0.17 -0.04 0.93 0.79 1d1oA10 LEU 6 HD23 0.40 -0.01 -0.06 -0.04 0.89 1.18 1d1oA10 LYS 7 H 0.16 0.60 -0.17 -0.55 8.42 8.45 1d1oA10 LYS 7 HA -0.16 -0.05 0.52 -0.75 4.32 3.88 1d1oA10 LYS 7 HB2 -0.38 0.07 0.13 -0.04 1.87 1.64 1d1oA10 LYS 7 HB3 -0.19 0.13 0.16 -0.04 1.79 1.85 1d1oA10 LYS 7 HG2 -0.44 0.00 -0.12 -0.04 1.46 0.86 1d1oA10 LYS 7 HG3 -1.89 -0.08 0.05 -0.04 1.46 -0.51 1d1oA10 LYS 7 HD2 -0.61 -0.01 -0.02 -0.04 1.69 1.01 1d1oA10 LYS 7 HD3 -0.28 0.02 -0.02 -0.04 1.68 1.36 1d1oA10 LYS 7 HE2 -0.60 -0.06 -0.01 -0.04 2.99 2.28 1d1oA10 LYS 7 HE3 -0.21 -0.00 -0.02 -0.04 2.99 2.72 1d1oA10 GLY 8 H 0.02 0.69 -0.12 -0.55 8.43 8.47 1d1oA10 GLY 8 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 1d1oA10 GLY 8 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 1d1oA10 ILE 9 H 0.11 0.70 -0.03 -0.55 8.25 8.48 1d1oA10 ILE 9 HA 0.09 -0.00 0.39 -0.75 4.18 3.90 1d1oA10 ILE 9 HB 0.25 0.07 0.18 -0.04 1.89 2.34 1d1oA10 ILE 9 HG12 0.11 -0.04 0.01 -0.04 1.49 1.54 1d1oA10 ILE 9 HG13 0.12 0.14 0.03 -0.04 1.21 1.46 1d1oA10 ILE 9 HG23 0.30 -0.01 -0.13 -0.04 0.93 1.05 1d1oA10 ILE 9 HD13 0.16 -0.01 -0.06 -0.04 0.88 0.93 1d1oA10 PHE 10 H 0.22 0.73 -0.06 -0.55 8.34 8.68 1d1oA10 PHE 10 HA -0.20 -0.07 0.34 -0.75 4.62 3.94 1d1oA10 PHE 10 HB2 -0.63 -0.02 0.09 -0.04 3.15 2.54 1d1oA10 PHE 10 HB3 -0.08 0.15 0.24 -0.04 3.06 3.33 1d1oA10 PHE 10 HD2 -0.78 0.06 -0.08 -0.04 7.28 6.44 1d1oA10 PHE 10 HE2 -0.00 0.05 -0.18 -0.04 7.38 7.21 1d1oA10 PHE 10 HZ 0.05 0.14 -0.20 -0.04 7.32 7.26 1d1oA10 GLU 11 H 0.15 0.74 -0.16 -0.55 8.60 8.79 1d1oA10 GLU 11 HA -0.05 0.17 0.41 -0.75 4.29 4.06 1d1oA10 GLU 11 HB2 0.07 0.00 0.14 -0.04 2.09 2.26 1d1oA10 GLU 11 HB3 0.00 0.08 0.18 -0.04 1.99 2.21 1d1oA10 GLU 11 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.17 1d1oA10 GLU 11 HG3 0.03 0.08 0.07 -0.04 2.34 2.49 1d1oA10 LYS 12 H -0.04 0.69 -0.04 -0.55 8.42 8.48 1d1oA10 LYS 12 HA -0.09 -0.02 0.44 -0.75 4.32 3.89 1d1oA10 LYS 12 HB2 -0.13 0.12 0.18 -0.04 1.87 1.99 1d1oA10 LYS 12 HB3 -0.18 -0.07 0.01 -0.04 1.79 1.50 1d1oA10 LYS 12 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.31 1d1oA10 LYS 12 HG3 -0.05 0.11 0.08 -0.04 1.46 1.57 1d1oA10 LYS 12 HD2 -0.04 0.00 -0.15 -0.04 1.69 1.46 1d1oA10 LYS 12 HD3 -0.08 -0.04 -0.03 -0.04 1.68 1.49 1d1oA10 LYS 12 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.86 1d1oA10 LYS 12 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1d1oA10 TYR 13 H -0.03 0.68 -0.09 -0.55 8.29 8.30 1d1oA10 TYR 13 HA -0.10 -0.01 0.51 -0.75 4.56 4.21 1d1oA10 TYR 13 HB2 -0.24 0.14 0.13 -0.04 3.06 3.05 1d1oA10 TYR 13 HB3 -0.16 -0.09 -0.04 -0.04 2.98 2.65 1d1oA10 TYR 13 HD2 -0.06 0.03 -0.10 -0.04 7.15 6.97 1d1oA10 TYR 13 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.67 1d1oA10 ALA 14 H -0.27 0.76 -0.02 -0.55 8.40 8.33 1d1oA10 ALA 14 HA -0.17 -0.05 0.33 -0.75 4.34 3.69 1d1oA10 ALA 14 HB3 -0.44 -0.01 -0.04 -0.04 1.41 0.88 1d1oA10 ALA 15 H -0.10 0.73 -0.18 -0.55 8.40 8.30 1d1oA10 ALA 15 HA -0.04 0.05 -0.09 -0.75 4.34 3.51 1d1oA10 ALA 15 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 1d1oA10 LYS 16 H -0.06 0.60 -0.49 -0.55 8.42 7.91 1d1oA10 LYS 16 HA -0.04 -0.02 0.45 -0.75 4.32 3.96 1d1oA10 LYS 16 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 1d1oA10 LYS 16 HB3 -0.02 -0.12 0.10 -0.04 1.79 1.70 1d1oA10 LYS 16 HG2 -0.08 -0.09 0.07 -0.04 1.46 1.32 1d1oA10 LYS 16 HG3 -0.10 0.34 0.20 -0.04 1.46 1.86 1d1oA10 LYS 16 HD2 -0.02 -0.03 0.07 -0.04 1.69 1.67 1d1oA10 LYS 16 HD3 -0.04 -0.08 0.03 -0.04 1.68 1.54 1d1oA10 LYS 16 HE2 -0.23 -0.06 -0.03 -0.04 2.99 2.63 1d1oA10 LYS 16 HE3 -0.16 -0.03 -0.02 -0.04 2.99 2.74 1d1oA10 GLU 17 H -0.03 0.67 -0.25 -0.55 8.60 8.45 1d1oA10 GLU 17 HA -0.01 0.11 0.80 -0.75 4.29 4.44 1d1oA10 GLU 17 HB2 -0.00 -0.09 0.09 -0.04 2.09 2.05 1d1oA10 GLU 17 HB3 -0.00 0.08 0.22 -0.04 1.99 2.25 1d1oA10 GLU 17 HG2 0.00 -0.00 0.17 -0.04 2.34 2.47 1d1oA10 GLU 17 HG3 0.00 0.03 0.10 -0.04 2.34 2.43 1d1oA10 GLY 18 H -0.02 0.57 -0.57 -0.55 8.43 7.87 1d1oA10 GLY 18 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 1d1oA10 GLY 18 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.82 1d1oA10 ASP 19 H 0.00 0.59 0.14 -0.55 8.40 8.59 1d1oA10 ASP 19 HA 0.02 0.02 0.32 -0.75 4.63 4.24 1d1oA10 ASP 19 HB2 0.02 0.11 0.12 -0.04 2.71 2.92 1d1oA10 ASP 19 HB3 0.04 -0.15 -0.03 -0.04 2.70 2.52 1d1oA10 PRO 20 HA -0.03 0.13 0.24 -0.51 4.44 4.27 1d1oA10 PRO 20 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 1d1oA10 PRO 20 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 1d1oA10 PRO 20 HG2 0.03 -0.05 0.03 -0.04 2.03 2.00 1d1oA10 PRO 20 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1d1oA10 PRO 20 HD2 0.02 -0.02 0.20 -0.04 3.68 3.84 1d1oA10 PRO 20 HD3 0.01 0.36 0.32 -0.04 3.65 4.29 1d1oA10 ASN 21 H 0.07 0.08 -0.41 -0.55 8.53 7.72 1d1oA10 ASN 21 HA 0.28 0.09 0.53 -0.75 4.76 4.91 1d1oA10 ASN 21 HB2 0.14 -0.09 0.13 -0.04 2.88 3.02 1d1oA10 ASN 21 HB3 0.09 0.03 0.04 -0.04 2.79 2.91 1d1oA10 ASN 21 HD21 0.10 -0.09 -0.15 -0.04 7.03 6.85 1d1oA10 ASN 21 HD22 0.07 0.03 -0.15 -0.04 7.74 7.65 1d1oA10 GLN 22 H 0.03 0.57 -0.38 -0.55 8.47 8.15 1d1oA10 GLN 22 HA 0.29 0.23 0.81 -0.75 4.36 4.94 1d1oA10 GLN 22 HB2 0.09 -0.09 -0.35 -0.04 2.15 1.76 1d1oA10 GLN 22 HB3 0.08 -0.01 -0.27 -0.04 2.02 1.78 1d1oA10 GLN 22 HG2 0.14 -0.10 -0.71 -0.04 2.40 1.69 1d1oA10 GLN 22 HG3 0.18 0.10 -0.24 -0.04 2.39 2.39 1d1oA10 GLN 22 HE21 0.08 -0.10 -0.08 -0.04 6.97 6.83 1d1oA10 GLN 22 HE22 0.06 0.03 -0.06 -0.04 7.69 7.68 1d1oA10 LEU 23 H 0.14 0.60 0.22 -0.55 8.37 8.78 1d1oA10 LEU 23 HA -0.04 0.15 0.82 -0.75 4.35 4.53 1d1oA10 LEU 23 HB2 0.15 -0.05 0.14 -0.04 1.64 1.84 1d1oA10 LEU 23 HB3 0.06 -0.04 -0.09 -0.04 1.64 1.52 1d1oA10 LEU 23 HG -0.70 0.01 -0.16 -0.04 1.64 0.75 1d1oA10 LEU 23 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1d1oA10 LEU 23 HD23 -0.37 0.07 -0.14 -0.04 0.89 0.41 1d1oA10 SER 24 H 0.06 0.16 0.18 -0.55 8.46 8.31 1d1oA10 SER 24 HA 0.19 0.29 0.75 -0.75 4.49 4.96 1d1oA10 SER 24 HB2 -0.02 0.03 0.22 -0.04 3.95 4.13 1d1oA10 SER 24 HB3 0.03 0.17 0.18 -0.04 3.93 4.27 1d1oA10 LYS 25 H -0.38 0.35 0.19 -0.55 8.42 8.03 1d1oA10 LYS 25 HA -0.59 0.10 0.48 -0.75 4.32 3.55 1d1oA10 LYS 25 HB2 -0.33 -0.02 0.10 -0.04 1.87 1.58 1d1oA10 LYS 25 HB3 -0.43 0.04 0.02 -0.04 1.79 1.38 1d1oA10 LYS 25 HG2 -2.74 0.00 0.05 -0.04 1.46 -1.27 1d1oA10 LYS 25 HG3 -0.72 0.07 0.13 -0.04 1.46 0.89 1d1oA10 LYS 25 HD2 -0.42 -0.00 -0.04 -0.04 1.69 1.19 1d1oA10 LYS 25 HD3 -0.40 0.06 -0.00 -0.04 1.68 1.30 1d1oA10 LYS 25 HE2 -0.19 0.03 0.03 -0.04 2.99 2.81 1d1oA10 LYS 25 HE3 -0.21 -0.03 0.00 -0.04 2.99 2.71 1d1oA10 GLU 26 H -0.10 0.11 -0.18 -0.55 8.60 7.88 1d1oA10 GLU 26 HA -0.04 0.12 0.40 -0.75 4.29 4.02 1d1oA10 GLU 26 HB2 -0.04 0.04 0.09 -0.04 2.09 2.13 1d1oA10 GLU 26 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 1d1oA10 GLU 26 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 1d1oA10 GLU 26 HG3 -0.00 0.02 -0.18 -0.04 2.34 2.14 1d1oA10 GLU 27 H 0.01 0.01 -0.18 -0.55 8.60 7.89 1d1oA10 GLU 27 HA 0.02 0.10 0.33 -0.75 4.29 3.99 1d1oA10 GLU 27 HB2 0.01 -0.04 0.16 -0.04 2.09 2.18 1d1oA10 GLU 27 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 1d1oA10 GLU 27 HG2 -0.03 0.14 -0.20 -0.04 2.34 2.21 1d1oA10 GLU 27 HG3 0.02 -0.05 -0.11 -0.04 2.34 2.16 1d1oA10 LEU 28 H 0.10 0.65 -0.28 -0.55 8.37 8.29 1d1oA10 LEU 28 HA 0.12 0.01 0.34 -0.75 4.35 4.07 1d1oA10 LEU 28 HB2 0.37 0.00 -0.04 -0.04 1.64 1.93 1d1oA10 LEU 28 HB3 0.31 0.06 0.11 -0.04 1.64 2.08 1d1oA10 LEU 28 HG 0.38 -0.04 -0.06 -0.04 1.64 1.88 1d1oA10 LEU 28 HD13 0.25 0.00 -0.20 -0.04 0.93 0.95 1d1oA10 LEU 28 HD23 0.32 -0.01 -0.01 -0.04 0.89 1.15 1d1oA10 LYS 29 H 0.04 0.66 -0.11 -0.55 8.42 8.46 1d1oA10 LYS 29 HA 0.05 0.02 0.46 -0.75 4.32 4.09 1d1oA10 LYS 29 HB2 0.00 0.05 0.14 -0.04 1.87 2.03 1d1oA10 LYS 29 HB3 -0.00 0.06 0.15 -0.04 1.79 1.95 1d1oA10 LYS 29 HG2 0.01 -0.02 -0.11 -0.04 1.46 1.29 1d1oA10 LYS 29 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1d1oA10 LYS 29 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1d1oA10 LYS 29 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1d1oA10 LYS 29 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1d1oA10 LYS 29 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1d1oA10 LEU 30 H -0.01 0.67 -0.12 -0.55 8.37 8.36 1d1oA10 LEU 30 HA -0.02 -0.01 0.38 -0.75 4.35 3.95 1d1oA10 LEU 30 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 1d1oA10 LEU 30 HB3 -0.01 0.09 0.18 -0.04 1.64 1.86 1d1oA10 LEU 30 HG 0.15 -0.01 -0.19 -0.04 1.64 1.55 1d1oA10 LEU 30 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1d1oA10 LEU 30 HD23 0.16 -0.00 -0.03 -0.04 0.89 0.97 1d1oA10 LEU 31 H -0.28 0.67 -0.03 -0.55 8.37 8.19 1d1oA10 LEU 31 HA -0.67 0.03 0.38 -0.75 4.35 3.32 1d1oA10 LEU 31 HB2 -1.22 -0.03 0.04 -0.04 1.64 0.39 1d1oA10 LEU 31 HB3 -1.81 0.03 0.06 -0.04 1.64 -0.12 1d1oA10 LEU 31 HG 0.04 0.00 -0.23 -0.04 1.64 1.42 1d1oA10 LEU 31 HD13 -0.18 -0.01 -0.10 -0.04 0.93 0.60 1d1oA10 LEU 31 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 1d1oA10 LEU 32 H -0.03 0.54 -0.23 -0.55 8.37 8.11 1d1oA10 LEU 32 HA 0.13 -0.02 0.46 -0.75 4.35 4.18 1d1oA10 LEU 32 HB2 0.10 0.16 0.13 -0.04 1.64 1.98 1d1oA10 LEU 32 HB3 0.12 -0.01 -0.11 -0.04 1.64 1.61 1d1oA10 LEU 32 HG 0.30 -0.02 0.01 -0.04 1.64 1.89 1d1oA10 LEU 32 HD13 0.35 0.02 -0.08 -0.04 0.93 1.18 1d1oA10 LEU 32 HD23 0.12 0.03 -0.01 -0.04 0.89 0.98 1d1oA10 GLN 33 H -0.02 0.70 -0.17 -0.55 8.47 8.43 1d1oA10 GLN 33 HA 0.01 -0.07 0.26 -0.75 4.36 3.80 1d1oA10 GLN 33 HB2 -0.02 0.15 0.14 -0.04 2.15 2.38 1d1oA10 GLN 33 HB3 -0.00 -0.05 -0.09 -0.04 2.02 1.83 1d1oA10 GLN 33 HG2 0.01 -0.08 -0.06 -0.04 2.40 2.22 1d1oA10 GLN 33 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 1d1oA10 GLN 33 HE21 -0.01 0.37 -0.55 -0.04 6.97 6.74 1d1oA10 GLN 33 HE22 0.00 -0.09 -0.18 -0.04 7.69 7.37 1d1oA10 THR 34 H -0.08 0.59 -0.15 -0.55 8.28 8.09 1d1oA10 THR 34 HA -0.03 0.00 0.24 -0.75 4.39 3.85 1d1oA10 THR 34 HB -0.02 -0.03 0.11 -0.04 4.32 4.33 1d1oA10 THR 34 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1d1oA10 GLU 35 H -0.31 0.65 0.02 -0.55 8.60 8.41 1d1oA10 GLU 35 HA -0.29 0.03 0.50 -0.75 4.29 3.78 1d1oA10 GLU 35 HB2 -1.60 0.04 0.03 -0.04 2.09 0.52 1d1oA10 GLU 35 HB3 -0.98 -0.07 0.02 -0.04 1.99 0.92 1d1oA10 GLU 35 HG2 -0.27 0.09 0.10 -0.04 2.34 2.21 1d1oA10 GLU 35 HG3 -0.15 -0.09 -0.02 -0.04 2.34 2.04 1d1oA10 PHE 36 H -0.30 0.44 -0.20 -0.55 8.34 7.72 1d1oA10 PHE 36 HA 0.02 0.13 0.71 -0.75 4.62 4.72 1d1oA10 PHE 36 HB2 0.01 0.02 0.20 -0.04 3.15 3.34 1d1oA10 PHE 36 HB3 0.00 -0.10 0.11 -0.04 3.06 3.03 1d1oA10 PHE 36 HD2 0.03 0.04 -0.10 -0.04 7.28 7.21 1d1oA10 PHE 36 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.35 1d1oA10 PHE 36 HZ 0.15 -0.04 -0.09 -0.04 7.32 7.30 1d1oA10 PRO 37 HA 0.04 0.02 0.23 -0.51 4.44 4.22 1d1oA10 PRO 37 HB2 0.02 -0.08 0.16 -0.04 2.28 2.34 1d1oA10 PRO 37 HB3 0.01 0.20 0.12 -0.04 2.02 2.31 1d1oA10 PRO 37 HG2 0.04 -0.06 0.08 -0.04 2.03 2.04 1d1oA10 PRO 37 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 1d1oA10 PRO 37 HD2 0.05 0.12 -0.05 -0.04 3.68 3.76 1d1oA10 PRO 37 HD3 -0.02 0.32 -0.38 -0.04 3.65 3.53 1d1oA10 SER 38 H 0.07 0.55 0.38 -0.55 8.46 8.91 1d1oA10 SER 38 HA 0.03 0.04 0.52 -0.75 4.49 4.33 1d1oA10 SER 38 HB2 0.04 0.18 -0.09 -0.04 3.95 4.05 1d1oA10 SER 38 HB3 0.06 -0.01 -0.09 -0.04 3.93 3.84 1d1oA10 LEU 39 H 0.08 0.38 0.12 -0.55 8.37 8.39 1d1oA10 LEU 39 HA 0.02 0.07 0.22 -0.75 4.35 3.91 1d1oA10 LEU 39 HB2 0.04 0.06 0.18 -0.04 1.64 1.88 1d1oA10 LEU 39 HB3 -0.00 -0.01 0.14 -0.04 1.64 1.73 1d1oA10 LEU 39 HG 0.02 -0.01 0.04 -0.04 1.64 1.65 1d1oA10 LEU 39 HD13 -0.10 0.02 -0.04 -0.04 0.93 0.77 1d1oA10 LEU 39 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.76 1d1oA10 LEU 40 H 0.04 0.48 -0.01 -0.55 8.37 8.33 1d1oA10 LEU 40 HA 0.04 0.05 0.36 -0.75 4.35 4.05 1d1oA10 LEU 40 HB2 0.04 -0.07 0.09 -0.04 1.64 1.66 1d1oA10 LEU 40 HB3 0.06 0.18 -0.10 -0.04 1.64 1.74 1d1oA10 LEU 40 HG 0.04 0.03 -0.30 -0.04 1.64 1.37 1d1oA10 LEU 40 HD13 0.07 0.05 -0.53 -0.04 0.93 0.47 1d1oA10 LEU 40 HD23 0.02 0.00 -0.33 -0.04 0.89 0.54 1d1oA10 LYS 41 H 0.02 0.31 0.16 -0.55 8.42 8.36 1d1oA10 LYS 41 HA 0.02 0.07 0.36 -0.75 4.32 4.01 1d1oA10 LYS 41 HB2 0.02 0.07 0.25 -0.04 1.87 2.16 1d1oA10 LYS 41 HB3 0.01 -0.02 0.15 -0.04 1.79 1.90 1d1oA10 LYS 41 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 1d1oA10 LYS 41 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.38 1d1oA10 LYS 41 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 1d1oA10 LYS 41 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 1d1oA10 LYS 41 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 1d1oA10 LYS 41 HE3 0.02 -0.03 -0.39 -0.04 2.99 2.55 1d1oA10 GLY 42 H 0.02 0.71 0.02 -0.55 8.43 8.63 1d1oA10 GLY 42 HA2 0.01 0.04 0.47 -0.51 4.01 4.02 1d1oA10 GLY 42 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 1d1oA10 MET 43 H 0.01 0.21 0.11 -0.55 8.47 8.25 1d1oA10 MET 43 HA 0.00 0.13 0.37 -0.75 4.52 4.27 1d1oA10 MET 43 HB2 0.00 -0.07 0.16 -0.04 2.15 2.21 1d1oA10 MET 43 HB3 -0.00 0.07 0.04 -0.04 2.03 2.09 1d1oA10 MET 43 HG2 0.00 -0.03 0.10 -0.04 2.63 2.67 1d1oA10 MET 43 HG3 -0.00 0.05 0.05 -0.04 2.56 2.62 1d1oA10 MET 43 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 1d1oA10 SER 44 H 0.00 0.07 -0.08 -0.55 8.46 7.91 1d1oA10 SER 44 HA -0.00 0.12 0.50 -0.75 4.49 4.35 1d1oA10 SER 44 HB2 0.00 0.06 -0.02 -0.04 3.95 3.96 1d1oA10 SER 44 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 1d1oA10 THR 45 H 0.01 0.03 -0.21 -0.55 8.28 7.56 1d1oA10 THR 45 HA 0.02 0.01 0.26 -0.75 4.39 3.93 1d1oA10 THR 45 HB 0.02 0.14 -0.06 -0.04 4.32 4.38 1d1oA10 THR 45 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1d1oA10 LEU 46 H 0.02 0.54 -0.51 -0.55 8.37 7.87 1d1oA10 LEU 46 HA 0.06 -0.00 0.38 -0.75 4.35 4.04 1d1oA10 LEU 46 HB2 0.02 0.08 0.11 -0.04 1.64 1.80 1d1oA10 LEU 46 HB3 -0.00 0.15 0.10 -0.04 1.64 1.84 1d1oA10 LEU 46 HG 0.02 -0.09 -0.14 -0.04 1.64 1.38 1d1oA10 LEU 46 HD13 0.07 0.00 0.03 -0.04 0.93 0.99 1d1oA10 LEU 46 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1d1oA10 ASP 47 H 0.02 0.64 -0.15 -0.55 8.40 8.36 1d1oA10 ASP 47 HA 0.02 -0.00 0.38 -0.75 4.63 4.27 1d1oA10 ASP 47 HB2 -0.01 0.01 0.17 -0.04 2.71 2.85 1d1oA10 ASP 47 HB3 0.02 0.05 0.14 -0.04 2.70 2.86 1d1oA10 GLU 48 H 0.04 0.21 -0.22 -0.55 8.60 8.08 1d1oA10 GLU 48 HA 0.05 0.05 0.35 -0.75 4.29 3.98 1d1oA10 GLU 48 HB2 0.03 0.09 0.14 -0.04 2.09 2.30 1d1oA10 GLU 48 HB3 0.02 0.01 -0.00 -0.04 1.99 1.99 1d1oA10 GLU 48 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1d1oA10 GLU 48 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1d1oA10 LEU 49 H 0.06 0.69 -0.01 -0.55 8.37 8.56 1d1oA10 LEU 49 HA 0.03 0.02 0.34 -0.75 4.35 3.99 1d1oA10 LEU 49 HB2 0.04 -0.01 0.02 -0.04 1.64 1.65 1d1oA10 LEU 49 HB3 0.08 0.04 0.14 -0.04 1.64 1.86 1d1oA10 LEU 49 HG 0.07 -0.03 -0.22 -0.04 1.64 1.42 1d1oA10 LEU 49 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1d1oA10 LEU 49 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 1d1oA10 PHE 50 H 0.22 0.76 -0.08 -0.55 8.34 8.68 1d1oA10 PHE 50 HA 0.03 -0.06 0.34 -0.75 4.62 4.18 1d1oA10 PHE 50 HB2 0.03 0.06 0.11 -0.04 3.15 3.32 1d1oA10 PHE 50 HB3 0.02 0.12 0.11 -0.04 3.06 3.27 1d1oA10 PHE 50 HD2 0.04 0.08 -0.17 -0.04 7.28 7.19 1d1oA10 PHE 50 HE2 0.05 0.02 -0.38 -0.04 7.38 7.02 1d1oA10 PHE 50 HZ 0.05 0.09 -0.19 -0.04 7.32 7.23 1d1oA10 GLU 51 H 0.20 0.65 -0.18 -0.55 8.60 8.73 1d1oA10 GLU 51 HA 0.12 -0.05 0.33 -0.75 4.29 3.94 1d1oA10 GLU 51 HB2 0.11 0.03 0.11 -0.04 2.09 2.30 1d1oA10 GLU 51 HB3 0.06 0.08 0.15 -0.04 1.99 2.25 1d1oA10 GLU 51 HG2 0.03 0.02 -0.19 -0.04 2.34 2.16 1d1oA10 GLU 51 HG3 0.06 -0.02 0.00 -0.04 2.34 2.34 1d1oA10 GLU 52 H 0.03 0.61 -0.19 -0.55 8.60 8.50 1d1oA10 GLU 52 HA -0.01 0.03 0.35 -0.75 4.29 3.91 1d1oA10 GLU 52 HB2 -0.00 0.08 0.11 -0.04 2.09 2.24 1d1oA10 GLU 52 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1d1oA10 GLU 52 HG2 0.02 0.11 0.01 -0.04 2.34 2.44 1d1oA10 GLU 52 HG3 0.00 -0.07 -0.05 -0.04 2.34 2.18 1d1oA10 LEU 53 H -0.04 0.65 -0.07 -0.55 8.37 8.37 1d1oA10 LEU 53 HA -0.08 0.02 0.44 -0.75 4.35 3.98 1d1oA10 LEU 53 HB2 -0.06 0.11 0.05 -0.04 1.64 1.70 1d1oA10 LEU 53 HB3 -0.18 0.02 0.14 -0.04 1.64 1.58 1d1oA10 LEU 53 HG -0.10 -0.00 -0.02 -0.04 1.64 1.48 1d1oA10 LEU 53 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 1d1oA10 LEU 53 HD23 -0.10 -0.02 -0.33 -0.04 0.89 0.40 1d1oA10 ASP 54 H -0.22 0.81 -0.11 -0.55 8.40 8.33 1d1oA10 ASP 54 HA -0.18 -0.08 0.30 -0.75 4.63 3.92 1d1oA10 ASP 54 HB2 -0.87 0.06 0.03 -0.04 2.71 1.90 1d1oA10 ASP 54 HB3 -0.25 0.13 0.10 -0.04 2.70 2.65 1d1oA10 LYS 55 H -0.08 0.69 -0.13 -0.55 8.42 8.35 1d1oA10 LYS 55 HA -0.03 0.17 0.18 -0.75 4.32 3.88 1d1oA10 LYS 55 HB2 -0.04 -0.12 0.14 -0.04 1.87 1.80 1d1oA10 LYS 55 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 1d1oA10 LYS 55 HG2 -0.04 0.10 0.08 -0.04 1.46 1.56 1d1oA10 LYS 55 HG3 -0.06 0.21 0.13 -0.04 1.46 1.69 1d1oA10 LYS 55 HD2 -0.05 -0.08 0.07 -0.04 1.69 1.59 1d1oA10 LYS 55 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.60 1d1oA10 LYS 55 HE2 -0.06 0.01 0.11 -0.04 2.99 3.01 1d1oA10 LYS 55 HE3 -0.04 -0.08 0.05 -0.04 2.99 2.87 1d1oA10 ALA 56 H -0.04 -0.06 -0.16 -0.55 8.40 7.60 1d1oA10 ALA 56 HA -0.01 0.19 0.69 -0.75 4.34 4.46 1d1oA10 ALA 56 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 1d1oA10 GLY 57 H -0.02 -0.09 -0.02 -0.55 8.43 7.76 1d1oA10 GLY 57 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 1d1oA10 GLY 57 HA3 0.02 0.11 0.36 -0.51 4.01 3.99 1d1oA10 ASP 58 H -0.01 0.52 -0.12 -0.55 8.40 8.24 1d1oA10 ASP 58 HA 0.07 0.03 0.26 -0.75 4.63 4.24 1d1oA10 ASP 58 HB2 0.03 0.16 -0.06 -0.04 2.71 2.80 1d1oA10 ASP 58 HB3 0.04 0.04 -0.05 -0.04 2.70 2.69 1d1oA10 GLY 59 H 0.22 -0.03 -0.34 -0.55 8.43 7.73 1d1oA10 GLY 59 HA2 0.22 -0.01 0.43 -0.51 4.01 4.14 1d1oA10 GLY 59 HA3 0.14 0.17 0.31 -0.51 4.01 4.12 1d1oA10 GLU 60 H 0.14 0.29 -0.09 -0.55 8.60 8.40 1d1oA10 GLU 60 HA 0.32 0.20 0.73 -0.75 4.29 4.78 1d1oA10 GLU 60 HB2 0.10 0.01 -0.01 -0.04 2.09 2.15 1d1oA10 GLU 60 HB3 0.12 -0.00 -0.22 -0.04 1.99 1.85 1d1oA10 GLU 60 HG2 0.10 -0.03 -0.44 -0.04 2.34 1.93 1d1oA10 GLU 60 HG3 0.08 0.04 -0.13 -0.04 2.34 2.28 1d1oA10 VAL 61 H 0.19 0.84 0.24 -0.55 8.24 8.95 1d1oA10 VAL 61 HA -0.06 -0.03 0.55 -0.75 4.13 3.84 1d1oA10 VAL 61 HB 0.15 0.06 0.19 -0.04 2.12 2.48 1d1oA10 VAL 61 HG13 0.21 -0.01 -0.17 -0.04 0.97 0.96 1d1oA10 VAL 61 HG23 -0.69 -0.01 -0.09 -0.04 0.95 0.12 1d1oA10 SER 62 H 0.05 0.10 0.29 -0.55 8.46 8.35 1d1oA10 SER 62 HA 0.25 0.46 0.80 -0.75 4.49 5.25 1d1oA10 SER 62 HB2 0.01 -0.15 0.13 -0.04 3.95 3.90 1d1oA10 SER 62 HB3 0.07 0.08 0.18 -0.04 3.93 4.22 1d1oA10 PHE 63 H 0.01 0.43 0.22 -0.55 8.34 8.45 1d1oA10 PHE 63 HA -1.48 0.09 0.31 -0.75 4.62 2.78 1d1oA10 PHE 63 HB2 -0.89 0.13 0.13 -0.04 3.15 2.48 1d1oA10 PHE 63 HB3 -0.29 -0.03 0.14 -0.04 3.06 2.84 1d1oA10 PHE 63 HD2 -0.55 0.00 -0.03 -0.04 7.28 6.66 1d1oA10 PHE 63 HE2 0.01 0.03 -0.10 -0.04 7.38 7.27 1d1oA10 PHE 63 HZ 0.00 0.05 -0.04 -0.04 7.32 7.29 1d1oA10 GLU 64 H -0.13 0.10 -0.27 -0.55 8.60 7.76 1d1oA10 GLU 64 HA -0.41 0.12 0.37 -0.75 4.29 3.61 1d1oA10 GLU 64 HB2 -0.07 -0.03 0.05 -0.04 2.09 1.99 1d1oA10 GLU 64 HB3 -0.11 0.07 0.04 -0.04 1.99 1.96 1d1oA10 GLU 64 HG2 -0.01 0.06 0.02 -0.04 2.34 2.37 1d1oA10 GLU 64 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 1d1oA10 GLU 65 H -0.12 0.24 -0.29 -0.55 8.60 7.89 1d1oA10 GLU 65 HA -0.10 0.15 0.63 -0.75 4.29 4.21 1d1oA10 GLU 65 HB2 -0.03 0.01 0.19 -0.04 2.09 2.22 1d1oA10 GLU 65 HB3 -0.08 0.18 0.08 -0.04 1.99 2.13 1d1oA10 GLU 65 HG2 -0.06 0.09 0.11 -0.04 2.34 2.43 1d1oA10 GLU 65 HG3 -0.05 -0.06 0.08 -0.04 2.34 2.27 1d1oA10 PHE 66 H -0.01 0.59 -0.08 -0.55 8.34 8.29 1d1oA10 PHE 66 HA -0.05 0.01 0.35 -0.75 4.62 4.17 1d1oA10 PHE 66 HB2 0.11 0.01 -0.07 -0.04 3.15 3.15 1d1oA10 PHE 66 HB3 -0.39 0.14 0.09 -0.04 3.06 2.86 1d1oA10 PHE 66 HD2 0.12 0.01 -0.12 -0.04 7.28 7.24 1d1oA10 PHE 66 HE2 0.25 0.02 -0.08 -0.04 7.38 7.52 1d1oA10 PHE 66 HZ 0.37 0.03 -0.08 -0.04 7.32 7.60 1d1oA10 GLN 67 H -0.36 0.60 -0.29 -0.55 8.47 7.88 1d1oA10 GLN 67 HA -0.25 -0.02 0.34 -0.75 4.36 3.67 1d1oA10 GLN 67 HB2 -0.69 0.05 0.11 -0.04 2.15 1.59 1d1oA10 GLN 67 HB3 -0.29 0.19 0.08 -0.04 2.02 1.95 1d1oA10 GLN 67 HG2 -0.20 -0.01 0.00 -0.04 2.40 2.15 1d1oA10 GLN 67 HG3 -0.16 -0.00 -0.02 -0.04 2.39 2.16 1d1oA10 GLN 67 HE21 -0.69 0.04 -0.02 -0.04 6.97 6.26 1d1oA10 GLN 67 HE22 0.14 0.00 -0.01 -0.04 7.69 7.78 1d1oA10 VAL 68 H -0.18 0.47 -0.38 -0.55 8.24 7.59 1d1oA10 VAL 68 HA -0.13 0.02 0.54 -0.75 4.13 3.80 1d1oA10 VAL 68 HB -0.12 0.15 0.21 -0.04 2.12 2.32 1d1oA10 VAL 68 HG13 -0.09 -0.01 0.03 -0.04 0.97 0.86 1d1oA10 VAL 68 HG23 -0.10 0.01 0.17 -0.04 0.95 0.98 1d1oA10 LEU 69 H -0.24 0.34 -0.16 -0.55 8.37 7.76 1d1oA10 LEU 69 HA -0.20 0.03 0.52 -0.75 4.35 3.95 1d1oA10 LEU 69 HB2 -0.24 -0.04 0.14 -0.04 1.64 1.46 1d1oA10 LEU 69 HB3 -0.67 0.09 0.13 -0.04 1.64 1.15 1d1oA10 LEU 69 HG -0.15 -0.02 0.00 -0.04 1.64 1.42 1d1oA10 LEU 69 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.54 1d1oA10 LEU 69 HD23 -0.09 0.00 0.02 -0.04 0.89 0.78 1d1oA10 VAL 70 H -0.42 0.57 -0.07 -0.55 8.24 7.76 1d1oA10 VAL 70 HA -0.34 -0.04 0.32 -0.75 4.13 3.31 1d1oA10 VAL 70 HB -0.17 0.13 0.15 -0.04 2.12 2.19 1d1oA10 VAL 70 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.73 1d1oA10 VAL 70 HG23 -0.20 0.02 -0.11 -0.04 0.95 0.62 1d1oA10 LYS 71 H -0.17 0.54 -0.22 -0.55 8.42 8.02 1d1oA10 LYS 71 HA -0.10 -0.00 0.48 -0.75 4.32 3.94 1d1oA10 LYS 71 HB2 -0.11 0.20 0.17 -0.04 1.87 2.10 1d1oA10 LYS 71 HB3 -0.08 -0.06 0.06 -0.04 1.79 1.67 1d1oA10 LYS 71 HG2 -0.08 -0.06 0.06 -0.04 1.46 1.34 1d1oA10 LYS 71 HG3 -0.11 0.20 0.12 -0.04 1.46 1.62 1d1oA10 LYS 71 HD2 -0.09 0.01 0.08 -0.04 1.69 1.66 1d1oA10 LYS 71 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.57 1d1oA10 LYS 71 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.85 1d1oA10 LYS 71 HE3 -0.09 -0.00 -0.08 -0.04 2.99 2.78 1d1oA10 LYS 72 H -0.16 0.35 -0.28 -0.55 8.42 7.78 1d1oA10 LYS 72 HA -0.09 0.02 0.43 -0.75 4.32 3.92 1d1oA10 LYS 72 HB2 -0.10 -0.03 0.11 -0.04 1.87 1.80 1d1oA10 LYS 72 HB3 -0.15 0.10 0.19 -0.04 1.79 1.89 1d1oA10 LYS 72 HG2 -0.07 -0.06 -0.01 -0.04 1.46 1.28 1d1oA10 LYS 72 HG3 -0.10 0.00 -0.16 -0.04 1.46 1.16 1d1oA10 LYS 72 HD2 -0.07 0.04 0.10 -0.04 1.69 1.72 1d1oA10 LYS 72 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 1d1oA10 LYS 72 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1d1oA10 LYS 72 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1d1oA10 ILE 73 H -0.25 0.54 0.01 -0.55 8.25 8.00 1d1oA10 ILE 73 HA -0.22 0.04 0.58 -0.75 4.18 3.82 1d1oA10 ILE 73 HB -0.64 -0.04 0.04 -0.04 1.89 1.22 1d1oA10 ILE 73 HG12 -0.30 0.19 0.06 -0.04 1.49 1.39 1d1oA10 ILE 73 HG13 -0.30 -0.07 -0.36 -0.04 1.21 0.43 1d1oA10 ILE 73 HG23 -0.67 0.01 -0.10 -0.04 0.93 0.13 1d1oA10 ILE 73 HD13 -0.67 -0.02 -0.11 -0.04 0.88 0.04 1d1oA10 SER 74 H -0.16 0.65 -0.22 -0.55 8.46 8.18 1d1oA10 SER 74 HA -0.08 0.08 0.35 -0.75 4.49 4.08 1d1oA10 SER 74 HB2 -0.06 0.02 -0.01 -0.04 3.95 3.86 1d1oA10 SER 74 HB3 -0.05 -0.10 0.00 -0.04 3.93 3.74 1d1oA10 GLN 75 H -0.08 0.71 -0.08 -0.55 8.47 8.48 1d1oA10 GLN 75 HA -0.01 0.06 0.16 -0.75 4.36 3.82 1d1oA10 GLN 75 HB2 -0.00 0.13 0.10 -0.04 2.15 2.33 1d1oA10 GLN 75 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1d1oA10 GLN 75 HG2 -0.06 -0.02 -0.39 -0.04 2.40 1.88 1d1oA10 GLN 75 HG3 0.05 -0.06 -0.10 -0.04 2.39 2.23 1d1oA10 GLN 75 HE21 0.08 -0.04 -0.00 -0.04 6.97 6.97 1d1oA10 GLN 75 HE22 0.14 0.04 -0.01 -0.04 7.69 7.83