============================================================================= 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 -4.726 4.278 -4.299 -99.200 -91.000 TYR 13 0.840 -2.477 -0.315 3.959 -99.200 -91.000 PHE 36 1.000 -2.041 -7.973 -2.328 -99.200 -91.000 PHE 50 1.000 6.788 5.729 -5.513 -99.200 -91.000 PHE 63 1.000 -8.033 2.264 -7.720 -99.200 -91.000 PHE 66 1.000 -3.384 -0.066 -6.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cdnA18 LYS 1 H 0.18 0.00 0.04 -0.55 8.42 8.08 1cdnA18 LYS 1 HA 0.10 -0.07 0.19 -0.75 4.32 3.78 1cdnA18 LYS 1 HB2 0.31 0.02 -0.05 -0.04 1.87 2.11 1cdnA18 LYS 1 HB3 0.15 -0.15 -0.03 -0.04 1.79 1.72 1cdnA18 LYS 1 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1cdnA18 LYS 1 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1cdnA18 LYS 1 HD2 -0.13 0.01 0.02 -0.04 1.69 1.56 1cdnA18 LYS 1 HD3 -0.43 -0.02 -0.03 -0.04 1.68 1.15 1cdnA18 LYS 1 HE2 -0.14 -0.03 0.05 -0.04 2.99 2.82 1cdnA18 LYS 1 HE3 -0.52 0.26 0.10 -0.04 2.99 2.80 1cdnA18 SER 2 H 0.09 0.05 0.12 -0.55 8.46 8.18 1cdnA18 SER 2 HA 0.08 0.25 0.57 -0.75 4.49 4.63 1cdnA18 SER 2 HB2 0.06 0.04 0.14 -0.04 3.95 4.15 1cdnA18 SER 2 HB3 0.06 0.12 0.14 -0.04 3.93 4.21 1cdnA18 PRO 3 HA 0.18 0.13 0.41 -0.51 4.44 4.65 1cdnA18 PRO 3 HB2 0.10 -0.01 0.06 -0.04 2.28 2.40 1cdnA18 PRO 3 HB3 0.13 0.08 0.08 -0.04 2.02 2.26 1cdnA18 PRO 3 HG2 0.05 0.08 0.09 -0.04 2.03 2.21 1cdnA18 PRO 3 HG3 0.04 0.12 0.10 -0.04 2.03 2.25 1cdnA18 PRO 3 HD2 0.06 0.07 0.24 -0.04 3.68 4.01 1cdnA18 PRO 3 HD3 0.06 0.25 0.23 -0.04 3.65 4.15 1cdnA18 GLU 4 H 0.09 0.14 -0.23 -0.55 8.60 8.07 1cdnA18 GLU 4 HA 0.07 0.11 0.41 -0.75 4.29 4.13 1cdnA18 GLU 4 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 1cdnA18 GLU 4 HB3 0.06 -0.05 0.07 -0.04 1.99 2.03 1cdnA18 GLU 4 HG2 0.03 0.01 -0.20 -0.04 2.34 2.14 1cdnA18 GLU 4 HG3 0.02 0.02 0.01 -0.04 2.34 2.36 1cdnA18 GLU 5 H 0.10 0.07 -0.21 -0.55 8.60 8.02 1cdnA18 GLU 5 HA 0.08 0.08 0.44 -0.75 4.29 4.13 1cdnA18 GLU 5 HB2 0.10 -0.09 0.16 -0.04 2.09 2.23 1cdnA18 GLU 5 HB3 0.08 0.09 0.04 -0.04 1.99 2.16 1cdnA18 GLU 5 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 1cdnA18 GLU 5 HG3 0.05 0.03 0.07 -0.04 2.34 2.45 1cdnA18 LEU 6 H 0.21 0.65 -0.27 -0.55 8.37 8.41 1cdnA18 LEU 6 HA 0.36 0.01 0.34 -0.75 4.35 4.31 1cdnA18 LEU 6 HB2 0.35 0.05 0.07 -0.04 1.64 2.06 1cdnA18 LEU 6 HB3 0.65 -0.04 -0.05 -0.04 1.64 2.16 1cdnA18 LEU 6 HG 0.29 -0.06 -0.20 -0.04 1.64 1.64 1cdnA18 LEU 6 HD13 0.13 -0.01 -0.23 -0.04 0.93 0.78 1cdnA18 LEU 6 HD23 0.51 -0.00 -0.08 -0.04 0.89 1.28 1cdnA18 LYS 7 H 0.25 0.59 -0.20 -0.55 8.42 8.50 1cdnA18 LYS 7 HA -0.06 0.01 0.58 -0.75 4.32 4.09 1cdnA18 LYS 7 HB2 -0.13 0.03 0.13 -0.04 1.87 1.85 1cdnA18 LYS 7 HB3 -0.05 0.14 0.18 -0.04 1.79 2.02 1cdnA18 LYS 7 HG2 -0.33 -0.01 -0.01 -0.04 1.46 1.07 1cdnA18 LYS 7 HG3 -0.23 0.00 -0.18 -0.04 1.46 1.01 1cdnA18 LYS 7 HD2 -0.87 -0.04 0.08 -0.04 1.69 0.82 1cdnA18 LYS 7 HD3 -2.28 -0.01 0.02 -0.04 1.68 -0.64 1cdnA18 LYS 7 HE2 -0.30 0.02 -0.04 -0.04 2.99 2.63 1cdnA18 LYS 7 HE3 -0.62 -0.03 -0.01 -0.04 2.99 2.29 1cdnA18 GLY 8 H 0.07 0.53 -0.12 -0.55 8.43 8.37 1cdnA18 GLY 8 HA2 0.01 0.00 0.35 -0.51 4.01 3.86 1cdnA18 GLY 8 HA3 0.04 0.05 0.34 -0.51 4.01 3.94 1cdnA18 ILE 9 H 0.14 0.73 -0.05 -0.55 8.25 8.52 1cdnA18 ILE 9 HA 0.18 -0.00 0.42 -0.75 4.18 4.02 1cdnA18 ILE 9 HB 0.27 0.08 0.13 -0.04 1.89 2.33 1cdnA18 ILE 9 HG12 0.16 -0.02 0.00 -0.04 1.49 1.59 1cdnA18 ILE 9 HG13 0.13 0.09 0.04 -0.04 1.21 1.42 1cdnA18 ILE 9 HG23 0.31 -0.01 -0.14 -0.04 0.93 1.04 1cdnA18 ILE 9 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.79 1cdnA18 PHE 10 H 0.26 0.69 -0.18 -0.55 8.34 8.56 1cdnA18 PHE 10 HA -0.06 -0.08 0.30 -0.75 4.62 4.02 1cdnA18 PHE 10 HB2 -0.32 0.09 0.14 -0.04 3.15 3.01 1cdnA18 PHE 10 HB3 -0.12 0.10 0.24 -0.04 3.06 3.25 1cdnA18 PHE 10 HD2 -0.90 0.06 -0.15 -0.04 7.28 6.25 1cdnA18 PHE 10 HE2 -0.08 0.04 -0.25 -0.04 7.38 7.05 1cdnA18 PHE 10 HZ 0.02 0.02 -0.11 -0.04 7.32 7.22 1cdnA18 GLU 11 H 0.14 0.68 -0.21 -0.55 8.60 8.67 1cdnA18 GLU 11 HA 0.04 0.09 0.41 -0.75 4.29 4.08 1cdnA18 GLU 11 HB2 0.01 0.14 0.17 -0.04 2.09 2.37 1cdnA18 GLU 11 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.89 1cdnA18 GLU 11 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.31 1cdnA18 GLU 11 HG3 0.02 0.10 0.05 -0.04 2.34 2.47 1cdnA18 LYS 12 H -0.01 0.69 0.02 -0.55 8.42 8.56 1cdnA18 LYS 12 HA -0.13 -0.03 0.38 -0.75 4.32 3.78 1cdnA18 LYS 12 HB2 -0.11 -0.03 0.10 -0.04 1.87 1.78 1cdnA18 LYS 12 HB3 -0.12 0.09 0.22 -0.04 1.79 1.95 1cdnA18 LYS 12 HG2 -1.04 -0.01 -0.21 -0.04 1.46 0.17 1cdnA18 LYS 12 HG3 -0.38 -0.03 -0.06 -0.04 1.46 0.94 1cdnA18 LYS 12 HD2 -0.25 -0.02 -0.04 -0.04 1.69 1.34 1cdnA18 LYS 12 HD3 -0.14 -0.02 -0.02 -0.04 1.68 1.46 1cdnA18 LYS 12 HE2 -0.22 0.00 -0.05 -0.04 2.99 2.68 1cdnA18 LYS 12 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1cdnA18 TYR 13 H -0.01 0.70 -0.19 -0.55 8.29 8.24 1cdnA18 TYR 13 HA -0.06 0.05 0.51 -0.75 4.56 4.31 1cdnA18 TYR 13 HB2 -0.12 0.10 0.07 -0.04 3.06 3.07 1cdnA18 TYR 13 HB3 -0.08 -0.09 0.00 -0.04 2.98 2.77 1cdnA18 TYR 13 HD2 -0.01 0.07 -0.01 -0.04 7.15 7.16 1cdnA18 TYR 13 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 1cdnA18 ALA 14 H -0.18 0.74 0.08 -0.55 8.40 8.49 1cdnA18 ALA 14 HA -0.16 -0.12 0.34 -0.75 4.34 3.65 1cdnA18 ALA 14 HB3 -0.40 0.00 -0.03 -0.04 1.41 0.94 1cdnA18 ALA 15 H -0.08 0.72 -0.32 -0.55 8.40 8.16 1cdnA18 ALA 15 HA -0.03 -0.04 0.22 -0.75 4.34 3.73 1cdnA18 ALA 15 HB3 -0.06 0.05 0.04 -0.04 1.41 1.40 1cdnA18 LYS 16 H -0.05 0.61 -0.28 -0.55 8.42 8.14 1cdnA18 LYS 16 HA -0.02 0.04 0.34 -0.75 4.32 3.92 1cdnA18 LYS 16 HB2 0.00 0.13 0.14 -0.04 1.87 2.11 1cdnA18 LYS 16 HB3 -0.00 -0.09 0.06 -0.04 1.79 1.72 1cdnA18 LYS 16 HG2 -0.03 -0.06 0.04 -0.04 1.46 1.38 1cdnA18 LYS 16 HG3 -0.06 0.01 0.05 -0.04 1.46 1.42 1cdnA18 LYS 16 HD2 -0.10 -0.04 0.03 -0.04 1.69 1.55 1cdnA18 LYS 16 HD3 -0.10 0.17 0.19 -0.04 1.68 1.90 1cdnA18 LYS 16 HE2 0.11 -0.04 0.00 -0.04 2.99 3.03 1cdnA18 LYS 16 HE3 0.08 -0.04 0.03 -0.04 2.99 3.02 1cdnA18 GLU 17 H -0.02 0.57 -0.30 -0.55 8.60 8.30 1cdnA18 GLU 17 HA 0.00 -0.03 0.61 -0.75 4.29 4.12 1cdnA18 GLU 17 HB2 -0.01 -0.19 0.21 -0.04 2.09 2.06 1cdnA18 GLU 17 HB3 -0.01 0.25 0.12 -0.04 1.99 2.31 1cdnA18 GLU 17 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 1cdnA18 GLU 17 HG3 0.02 -0.12 0.08 -0.04 2.34 2.28 1cdnA18 GLY 18 H -0.01 0.49 -0.47 -0.55 8.43 7.89 1cdnA18 GLY 18 HA2 -0.01 0.06 0.37 -0.51 4.01 3.93 1cdnA18 GLY 18 HA3 0.00 0.08 0.72 -0.51 4.01 4.30 1cdnA18 ASP 19 H 0.00 0.16 -0.43 -0.55 8.40 7.58 1cdnA18 ASP 19 HA 0.01 0.16 0.64 -0.75 4.63 4.69 1cdnA18 ASP 19 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 1cdnA18 ASP 19 HB3 0.03 0.02 0.09 -0.04 2.70 2.79 1cdnA18 PRO 20 HA -0.01 0.07 0.02 -0.51 4.44 4.01 1cdnA18 PRO 20 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.20 1cdnA18 PRO 20 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 1cdnA18 PRO 20 HG2 0.02 -0.04 0.02 -0.04 2.03 1.99 1cdnA18 PRO 20 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1cdnA18 PRO 20 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 1cdnA18 PRO 20 HD3 0.00 0.35 0.18 -0.04 3.65 4.14 1cdnA18 ASN 21 H 0.07 0.08 -0.51 -0.55 8.53 7.62 1cdnA18 ASN 21 HA 0.25 0.08 0.47 -0.75 4.76 4.80 1cdnA18 ASN 21 HB2 0.09 0.03 -0.06 -0.04 2.88 2.90 1cdnA18 ASN 21 HB3 0.10 -0.08 0.12 -0.04 2.79 2.89 1cdnA18 ASN 21 HD21 0.04 0.00 -0.03 -0.04 7.03 7.01 1cdnA18 ASN 21 HD22 0.03 0.05 -0.02 -0.04 7.74 7.75 1cdnA18 GLN 22 H 0.07 0.62 -0.33 -0.55 8.47 8.29 1cdnA18 GLN 22 HA 0.26 0.13 0.77 -0.75 4.36 4.76 1cdnA18 GLN 22 HB2 0.11 -0.03 -0.46 -0.04 2.15 1.72 1cdnA18 GLN 22 HB3 0.06 0.04 -0.10 -0.04 2.02 1.99 1cdnA18 GLN 22 HG2 0.06 -0.01 -0.38 -0.04 2.40 2.04 1cdnA18 GLN 22 HG3 0.09 -0.07 -0.46 -0.04 2.39 1.91 1cdnA18 GLN 22 HE21 0.05 0.01 -0.18 -0.04 6.97 6.81 1cdnA18 GLN 22 HE22 0.04 0.05 -0.14 -0.04 7.69 7.60 1cdnA18 LEU 23 H 0.02 0.71 0.23 -0.55 8.37 8.79 1cdnA18 LEU 23 HA -0.12 0.10 0.80 -0.75 4.35 4.37 1cdnA18 LEU 23 HB2 -0.00 0.01 0.17 -0.04 1.64 1.77 1cdnA18 LEU 23 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.51 1cdnA18 LEU 23 HG -1.28 0.03 -0.11 -0.04 1.64 0.24 1cdnA18 LEU 23 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.66 1cdnA18 LEU 23 HD23 -0.31 0.03 -0.10 -0.04 0.89 0.47 1cdnA18 SER 24 H 0.03 0.16 0.16 -0.55 8.46 8.27 1cdnA18 SER 24 HA 0.24 0.21 0.71 -0.75 4.49 4.90 1cdnA18 SER 24 HB2 0.05 0.03 0.20 -0.04 3.95 4.19 1cdnA18 SER 24 HB3 0.06 0.19 0.14 -0.04 3.93 4.27 1cdnA18 LYS 25 H -0.03 0.26 0.18 -0.55 8.42 8.27 1cdnA18 LYS 25 HA -0.02 0.13 0.49 -0.75 4.32 4.16 1cdnA18 LYS 25 HB2 -0.24 0.01 0.12 -0.04 1.87 1.72 1cdnA18 LYS 25 HB3 -0.24 0.03 -0.02 -0.04 1.79 1.52 1cdnA18 LYS 25 HG2 -1.37 0.02 0.02 -0.04 1.46 0.09 1cdnA18 LYS 25 HG3 -1.40 0.05 0.10 -0.04 1.46 0.16 1cdnA18 LYS 25 HD2 -0.36 0.04 0.02 -0.04 1.69 1.34 1cdnA18 LYS 25 HD3 -0.36 -0.05 -0.02 -0.04 1.68 1.21 1cdnA18 LYS 25 HE2 -0.28 -0.01 0.01 -0.04 2.99 2.68 1cdnA18 LYS 25 HE3 -0.72 -0.01 0.01 -0.04 2.99 2.23 1cdnA18 GLU 26 H -0.02 0.09 -0.16 -0.55 8.60 7.96 1cdnA18 GLU 26 HA -0.01 0.13 0.40 -0.75 4.29 4.05 1cdnA18 GLU 26 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 1cdnA18 GLU 26 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 1cdnA18 GLU 26 HG2 -0.03 0.03 0.00 -0.04 2.34 2.30 1cdnA18 GLU 26 HG3 -0.03 -0.08 0.07 -0.04 2.34 2.27 1cdnA18 GLU 27 H 0.03 -0.02 -0.21 -0.55 8.60 7.85 1cdnA18 GLU 27 HA 0.08 0.13 0.42 -0.75 4.29 4.17 1cdnA18 GLU 27 HB2 0.02 -0.24 0.15 -0.04 2.09 1.98 1cdnA18 GLU 27 HB3 0.01 0.06 -0.13 -0.04 1.99 1.89 1cdnA18 GLU 27 HG2 -0.01 0.08 -0.05 -0.04 2.34 2.32 1cdnA18 GLU 27 HG3 0.06 0.16 -0.03 -0.04 2.34 2.49 1cdnA18 LEU 28 H 0.06 0.60 -0.25 -0.55 8.37 8.22 1cdnA18 LEU 28 HA 0.01 0.01 0.45 -0.75 4.35 4.07 1cdnA18 LEU 28 HB2 0.13 0.07 0.12 -0.04 1.64 1.92 1cdnA18 LEU 28 HB3 0.11 -0.01 -0.07 -0.04 1.64 1.63 1cdnA18 LEU 28 HG 0.11 -0.05 -0.04 -0.04 1.64 1.61 1cdnA18 LEU 28 HD13 0.31 0.00 -0.13 -0.04 0.93 1.08 1cdnA18 LEU 28 HD23 0.22 -0.00 -0.04 -0.04 0.89 1.03 1cdnA18 LYS 29 H 0.00 0.52 -0.22 -0.55 8.42 8.17 1cdnA18 LYS 29 HA -0.00 0.03 0.39 -0.75 4.32 3.98 1cdnA18 LYS 29 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 1cdnA18 LYS 29 HB3 -0.01 0.07 0.19 -0.04 1.79 2.00 1cdnA18 LYS 29 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.27 1cdnA18 LYS 29 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 1cdnA18 LYS 29 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 1cdnA18 LYS 29 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 1cdnA18 LYS 29 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1cdnA18 LYS 29 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1cdnA18 LEU 30 H -0.02 0.67 -0.06 -0.55 8.37 8.42 1cdnA18 LEU 30 HA -0.01 0.03 0.46 -0.75 4.35 4.07 1cdnA18 LEU 30 HB2 0.11 0.07 0.14 -0.04 1.64 1.92 1cdnA18 LEU 30 HB3 0.20 -0.01 0.01 -0.04 1.64 1.80 1cdnA18 LEU 30 HG 0.03 0.07 0.05 -0.04 1.64 1.75 1cdnA18 LEU 30 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.90 1cdnA18 LEU 30 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.87 1cdnA18 LEU 31 H -0.35 0.67 -0.14 -0.55 8.37 8.01 1cdnA18 LEU 31 HA -1.73 -0.01 0.38 -0.75 4.35 2.24 1cdnA18 LEU 31 HB2 -0.56 0.05 0.06 -0.04 1.64 1.15 1cdnA18 LEU 31 HB3 -0.17 0.07 0.16 -0.04 1.64 1.66 1cdnA18 LEU 31 HG -0.22 -0.04 -0.07 -0.04 1.64 1.27 1cdnA18 LEU 31 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1cdnA18 LEU 31 HD23 0.23 -0.01 -0.27 -0.04 0.89 0.80 1cdnA18 LEU 32 H -0.09 0.76 -0.16 -0.55 8.37 8.33 1cdnA18 LEU 32 HA 0.16 -0.05 0.26 -0.75 4.35 3.96 1cdnA18 LEU 32 HB2 0.01 0.11 0.13 -0.04 1.64 1.86 1cdnA18 LEU 32 HB3 0.05 -0.05 -0.14 -0.04 1.64 1.46 1cdnA18 LEU 32 HG 0.06 0.03 0.01 -0.04 1.64 1.70 1cdnA18 LEU 32 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 1cdnA18 LEU 32 HD23 0.05 -0.03 -0.20 -0.04 0.89 0.68 1cdnA18 GLN 33 H -0.03 0.73 -0.12 -0.55 8.47 8.51 1cdnA18 GLN 33 HA 0.01 -0.05 0.22 -0.75 4.36 3.79 1cdnA18 GLN 33 HB2 -0.00 0.01 0.09 -0.04 2.15 2.21 1cdnA18 GLN 33 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1cdnA18 GLN 33 HG2 0.01 0.02 -0.19 -0.04 2.40 2.20 1cdnA18 GLN 33 HG3 0.01 -0.03 0.02 -0.04 2.39 2.34 1cdnA18 GLN 33 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1cdnA18 GLN 33 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.58 1cdnA18 THR 34 H -0.06 0.60 -0.24 -0.55 8.28 8.04 1cdnA18 THR 34 HA 0.02 0.03 0.45 -0.75 4.39 4.13 1cdnA18 THR 34 HB 0.09 -0.00 0.07 -0.04 4.32 4.44 1cdnA18 THR 34 HG23 0.09 -0.03 -0.03 -0.04 1.22 1.21 1cdnA18 GLU 35 H -0.09 0.67 0.05 -0.55 8.60 8.68 1cdnA18 GLU 35 HA -0.23 0.05 0.45 -0.75 4.29 3.82 1cdnA18 GLU 35 HB2 -0.16 0.09 0.03 -0.04 2.09 2.01 1cdnA18 GLU 35 HB3 -0.60 -0.08 0.02 -0.04 1.99 1.29 1cdnA18 GLU 35 HG2 -0.01 0.07 0.07 -0.04 2.34 2.43 1cdnA18 GLU 35 HG3 0.07 -0.09 -0.01 -0.04 2.34 2.27 1cdnA18 PHE 36 H 0.04 0.61 -0.06 -0.55 8.34 8.39 1cdnA18 PHE 36 HA 0.01 0.11 0.75 -0.75 4.62 4.74 1cdnA18 PHE 36 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 1cdnA18 PHE 36 HB3 0.01 -0.20 0.15 -0.04 3.06 2.98 1cdnA18 PHE 36 HD2 0.02 -0.03 -0.06 -0.04 7.28 7.18 1cdnA18 PHE 36 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 1cdnA18 PHE 36 HZ 0.06 0.03 -0.04 -0.04 7.32 7.32 1cdnA18 PRO 37 HA 0.05 0.07 0.25 -0.51 4.44 4.30 1cdnA18 PRO 37 HB2 0.03 -0.03 0.03 -0.04 2.28 2.26 1cdnA18 PRO 37 HB3 0.02 0.21 0.14 -0.04 2.02 2.35 1cdnA18 PRO 37 HG2 0.04 -0.05 0.01 -0.04 2.03 1.98 1cdnA18 PRO 37 HG3 0.02 0.08 0.03 -0.04 2.03 2.12 1cdnA18 PRO 37 HD2 0.05 0.09 0.01 -0.04 3.68 3.78 1cdnA18 PRO 37 HD3 0.01 0.33 -0.24 -0.04 3.65 3.72 1cdnA18 SER 38 H 0.10 0.07 -0.52 -0.55 8.46 7.57 1cdnA18 SER 38 HA 0.03 0.11 0.54 -0.75 4.49 4.43 1cdnA18 SER 38 HB2 0.04 0.07 -0.01 -0.04 3.95 4.00 1cdnA18 SER 38 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 1cdnA18 LEU 39 H 0.08 0.10 -0.07 -0.55 8.37 7.94 1cdnA18 LEU 39 HA -0.02 0.04 0.32 -0.75 4.35 3.94 1cdnA18 LEU 39 HB2 0.02 0.11 0.08 -0.04 1.64 1.81 1cdnA18 LEU 39 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.52 1cdnA18 LEU 39 HG -0.08 -0.07 0.06 -0.04 1.64 1.51 1cdnA18 LEU 39 HD13 -0.62 0.01 -0.02 -0.04 0.93 0.26 1cdnA18 LEU 39 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 1cdnA18 LEU 40 H 0.06 0.50 -0.42 -0.55 8.37 7.97 1cdnA18 LEU 40 HA 0.02 -0.04 0.36 -0.75 4.35 3.95 1cdnA18 LEU 40 HB2 0.04 -0.00 -0.28 -0.04 1.64 1.36 1cdnA18 LEU 40 HB3 0.03 0.22 -0.05 -0.04 1.64 1.80 1cdnA18 LEU 40 HG 0.01 -0.00 -0.23 -0.04 1.64 1.38 1cdnA18 LEU 40 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 1cdnA18 LEU 40 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1cdnA18 LYS 41 H 0.02 0.43 -0.37 -0.55 8.42 7.94 1cdnA18 LYS 41 HA 0.01 0.02 0.54 -0.75 4.32 4.13 1cdnA18 LYS 41 HB2 0.01 0.11 0.13 -0.04 1.87 2.07 1cdnA18 LYS 41 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.69 1cdnA18 LYS 41 HG2 0.01 -0.07 0.00 -0.04 1.46 1.37 1cdnA18 LYS 41 HG3 0.02 0.23 0.13 -0.04 1.46 1.79 1cdnA18 LYS 41 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1cdnA18 LYS 41 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 1cdnA18 LYS 41 HE2 0.02 0.10 0.01 -0.04 2.99 3.07 1cdnA18 LYS 41 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1cdnA18 GLY 42 H 0.01 0.56 -0.03 -0.55 8.43 8.42 1cdnA18 GLY 42 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 1cdnA18 GLY 42 HA3 -0.01 0.06 0.14 -0.51 4.01 3.69 1cdnA18 GLY 43 H -0.00 0.69 0.10 -0.55 8.43 8.67 1cdnA18 GLY 43 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 1cdnA18 GLY 43 HA3 -0.01 0.05 0.46 -0.51 4.01 4.00 1cdnA18 SER 44 H -0.00 0.08 0.02 -0.55 8.46 8.01 1cdnA18 SER 44 HA -0.00 0.18 0.68 -0.75 4.49 4.60 1cdnA18 SER 44 HB2 0.00 -0.01 0.10 -0.04 3.95 4.01 1cdnA18 SER 44 HB3 -0.00 0.07 0.04 -0.04 3.93 4.00 1cdnA18 THR 45 H 0.01 0.17 0.20 -0.55 8.28 8.11 1cdnA18 THR 45 HA 0.00 0.29 0.64 -0.75 4.39 4.57 1cdnA18 THR 45 HB -0.00 -0.11 0.13 -0.04 4.32 4.29 1cdnA18 THR 45 HG23 -0.00 0.06 -0.10 -0.04 1.22 1.14 1cdnA18 LEU 46 H -0.00 0.26 0.17 -0.55 8.37 8.24 1cdnA18 LEU 46 HA 0.03 0.16 0.47 -0.75 4.35 4.26 1cdnA18 LEU 46 HB2 -0.03 -0.08 0.08 -0.04 1.64 1.57 1cdnA18 LEU 46 HB3 -0.00 0.03 0.04 -0.04 1.64 1.67 1cdnA18 LEU 46 HG -0.01 -0.04 0.15 -0.04 1.64 1.71 1cdnA18 LEU 46 HD13 -0.02 0.00 0.03 -0.04 0.93 0.90 1cdnA18 LEU 46 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 1cdnA18 ASP 47 H -0.01 0.10 -0.11 -0.55 8.40 7.83 1cdnA18 ASP 47 HA -0.04 0.08 0.41 -0.75 4.63 4.33 1cdnA18 ASP 47 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.70 1cdnA18 ASP 47 HB3 -0.01 0.09 0.01 -0.04 2.70 2.75 1cdnA18 GLU 48 H 0.02 0.05 -0.21 -0.55 8.60 7.92 1cdnA18 GLU 48 HA 0.04 0.07 0.30 -0.75 4.29 3.95 1cdnA18 GLU 48 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1cdnA18 GLU 48 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 1cdnA18 GLU 48 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 1cdnA18 GLU 48 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1cdnA18 LEU 49 H 0.04 0.51 -0.24 -0.55 8.37 8.14 1cdnA18 LEU 49 HA 0.03 0.04 0.40 -0.75 4.35 4.07 1cdnA18 LEU 49 HB2 0.06 0.09 0.16 -0.04 1.64 1.91 1cdnA18 LEU 49 HB3 0.04 -0.02 -0.02 -0.04 1.64 1.60 1cdnA18 LEU 49 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1cdnA18 LEU 49 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1cdnA18 LEU 49 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.79 1cdnA18 PHE 50 H 0.20 0.66 -0.13 -0.55 8.34 8.51 1cdnA18 PHE 50 HA 0.03 -0.05 0.29 -0.75 4.62 4.14 1cdnA18 PHE 50 HB2 0.02 0.04 0.10 -0.04 3.15 3.27 1cdnA18 PHE 50 HB3 0.01 0.12 0.20 -0.04 3.06 3.35 1cdnA18 PHE 50 HD2 0.02 0.04 -0.16 -0.04 7.28 7.15 1cdnA18 PHE 50 HE2 0.02 0.01 -0.20 -0.04 7.38 7.18 1cdnA18 PHE 50 HZ 0.02 0.17 0.19 -0.04 7.32 7.66 1cdnA18 GLU 51 H 0.22 0.64 -0.09 -0.55 8.60 8.82 1cdnA18 GLU 51 HA 0.08 0.01 0.37 -0.75 4.29 3.99 1cdnA18 GLU 51 HB2 0.07 0.07 0.08 -0.04 2.09 2.28 1cdnA18 GLU 51 HB3 0.05 0.02 -0.08 -0.04 1.99 1.94 1cdnA18 GLU 51 HG2 0.07 -0.01 -0.04 -0.04 2.34 2.32 1cdnA18 GLU 51 HG3 0.12 -0.01 -0.01 -0.04 2.34 2.41 1cdnA18 GLU 52 H 0.04 0.60 -0.21 -0.55 8.60 8.49 1cdnA18 GLU 52 HA -0.01 -0.01 0.31 -0.75 4.29 3.83 1cdnA18 GLU 52 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 1cdnA18 GLU 52 HB3 -0.00 0.07 0.12 -0.04 1.99 2.14 1cdnA18 GLU 52 HG2 -0.03 -0.00 -0.13 -0.04 2.34 2.13 1cdnA18 GLU 52 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1cdnA18 LEU 53 H -0.02 0.63 -0.19 -0.55 8.37 8.24 1cdnA18 LEU 53 HA -0.06 0.04 0.56 -0.75 4.35 4.14 1cdnA18 LEU 53 HB2 -0.09 0.06 0.10 -0.04 1.64 1.68 1cdnA18 LEU 53 HB3 -0.03 -0.12 -0.11 -0.04 1.64 1.34 1cdnA18 LEU 53 HG -0.00 0.25 -0.07 -0.04 1.64 1.77 1cdnA18 LEU 53 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 1cdnA18 LEU 53 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.63 1cdnA18 ASP 54 H -0.15 0.74 -0.06 -0.55 8.40 8.39 1cdnA18 ASP 54 HA -0.10 -0.07 0.45 -0.75 4.63 4.16 1cdnA18 ASP 54 HB2 -0.38 -0.01 -0.03 -0.04 2.71 2.24 1cdnA18 ASP 54 HB3 -0.25 0.16 0.11 -0.04 2.70 2.68 1cdnA18 LYS 55 H -0.05 0.68 -0.04 -0.55 8.42 8.46 1cdnA18 LYS 55 HA -0.02 0.13 0.39 -0.75 4.32 4.07 1cdnA18 LYS 55 HB2 -0.03 -0.10 0.16 -0.04 1.87 1.86 1cdnA18 LYS 55 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1cdnA18 LYS 55 HG2 -0.04 0.28 0.13 -0.04 1.46 1.79 1cdnA18 LYS 55 HG3 -0.03 -0.08 0.09 -0.04 1.46 1.39 1cdnA18 LYS 55 HD2 -0.02 -0.09 0.05 -0.04 1.69 1.59 1cdnA18 LYS 55 HD3 -0.02 0.12 0.00 -0.04 1.68 1.74 1cdnA18 LYS 55 HE2 -0.02 -0.08 0.04 -0.04 2.99 2.89 1cdnA18 LYS 55 HE3 -0.02 -0.07 0.03 -0.04 2.99 2.88 1cdnA18 ASN 56 H -0.03 0.04 -0.15 -0.55 8.53 7.84 1cdnA18 ASN 56 HA -0.01 0.12 0.44 -0.75 4.76 4.56 1cdnA18 ASN 56 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 1cdnA18 ASN 56 HB3 -0.01 0.02 0.10 -0.04 2.79 2.85 1cdnA18 ASN 56 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.04 1cdnA18 ASN 56 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.67 1cdnA18 GLY 57 H -0.03 0.44 -0.60 -0.55 8.43 7.69 1cdnA18 GLY 57 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 1cdnA18 GLY 57 HA3 0.01 0.09 0.25 -0.51 4.01 3.84 1cdnA18 ASP 58 H -0.02 0.01 -0.16 -0.55 8.40 7.68 1cdnA18 ASP 58 HA 0.01 0.20 0.50 -0.75 4.63 4.60 1cdnA18 ASP 58 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1cdnA18 ASP 58 HB3 -0.00 0.02 0.00 -0.04 2.70 2.68 1cdnA18 GLY 59 H -0.01 0.05 -0.11 -0.55 8.43 7.81 1cdnA18 GLY 59 HA2 0.13 0.03 0.22 -0.51 4.01 3.89 1cdnA18 GLY 59 HA3 0.09 0.20 0.72 -0.51 4.01 4.51 1cdnA18 GLU 60 H -0.01 0.17 -0.01 -0.55 8.60 8.20 1cdnA18 GLU 60 HA 0.03 0.10 0.52 -0.75 4.29 4.18 1cdnA18 GLU 60 HB2 0.06 -0.02 -0.17 -0.04 2.09 1.92 1cdnA18 GLU 60 HB3 0.10 0.10 -0.10 -0.04 1.99 2.05 1cdnA18 GLU 60 HG2 0.27 -0.00 0.07 -0.04 2.34 2.63 1cdnA18 GLU 60 HG3 0.13 0.01 -0.52 -0.04 2.34 1.92 1cdnA18 VAL 61 H -0.01 0.76 0.23 -0.55 8.24 8.67 1cdnA18 VAL 61 HA -0.08 0.08 0.80 -0.75 4.13 4.18 1cdnA18 VAL 61 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 1cdnA18 VAL 61 HG13 0.11 0.03 -0.14 -0.04 0.97 0.94 1cdnA18 VAL 61 HG23 -0.48 0.03 -0.13 -0.04 0.95 0.33 1cdnA18 SER 62 H 0.06 0.13 0.16 -0.55 8.46 8.26 1cdnA18 SER 62 HA 0.34 0.37 0.87 -0.75 4.49 5.32 1cdnA18 SER 62 HB2 0.10 0.08 0.23 -0.04 3.95 4.32 1cdnA18 SER 62 HB3 0.09 0.05 0.09 -0.04 3.93 4.12 1cdnA18 PHE 63 H 0.03 0.41 0.22 -0.55 8.34 8.45 1cdnA18 PHE 63 HA -0.94 0.10 0.25 -0.75 4.62 3.28 1cdnA18 PHE 63 HB2 -1.13 0.11 0.11 -0.04 3.15 2.20 1cdnA18 PHE 63 HB3 -0.33 -0.03 0.10 -0.04 3.06 2.76 1cdnA18 PHE 63 HD2 -1.01 0.01 -0.07 -0.04 7.28 6.17 1cdnA18 PHE 63 HE2 0.00 0.02 -0.15 -0.04 7.38 7.21 1cdnA18 PHE 63 HZ 0.07 0.04 -0.04 -0.04 7.32 7.35 1cdnA18 GLU 64 H -0.00 0.08 -0.14 -0.55 8.60 8.00 1cdnA18 GLU 64 HA -0.15 0.14 0.46 -0.75 4.29 3.99 1cdnA18 GLU 64 HB2 -0.03 0.08 0.06 -0.04 2.09 2.16 1cdnA18 GLU 64 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1cdnA18 GLU 64 HG2 0.01 0.08 0.05 -0.04 2.34 2.44 1cdnA18 GLU 64 HG3 0.01 -0.11 0.07 -0.04 2.34 2.27 1cdnA18 GLU 65 H -0.02 0.04 -0.08 -0.55 8.60 7.99 1cdnA18 GLU 65 HA -0.06 0.12 0.45 -0.75 4.29 4.05 1cdnA18 GLU 65 HB2 -0.04 0.27 0.07 -0.04 2.09 2.35 1cdnA18 GLU 65 HB3 -0.03 -0.03 0.15 -0.04 1.99 2.04 1cdnA18 GLU 65 HG2 0.02 -0.08 0.11 -0.04 2.34 2.35 1cdnA18 GLU 65 HG3 0.02 0.08 -0.02 -0.04 2.34 2.38 1cdnA18 PHE 66 H 0.09 0.54 -0.29 -0.55 8.34 8.12 1cdnA18 PHE 66 HA -0.05 -0.02 0.40 -0.75 4.62 4.20 1cdnA18 PHE 66 HB2 0.20 0.00 -0.06 -0.04 3.15 3.25 1cdnA18 PHE 66 HB3 -0.27 0.13 0.08 -0.04 3.06 2.95 1cdnA18 PHE 66 HD2 -0.38 0.08 -0.06 -0.04 7.28 6.88 1cdnA18 PHE 66 HE2 0.14 -0.01 -0.11 -0.04 7.38 7.35 1cdnA18 PHE 66 HZ 0.27 0.01 -0.06 -0.04 7.32 7.49 1cdnA18 GLN 67 H -0.21 0.51 -0.48 -0.55 8.47 7.74 1cdnA18 GLN 67 HA -0.41 -0.08 0.49 -0.75 4.36 3.60 1cdnA18 GLN 67 HB2 -0.17 0.14 0.13 -0.04 2.15 2.21 1cdnA18 GLN 67 HB3 -0.18 -0.08 0.11 -0.04 2.02 1.83 1cdnA18 GLN 67 HG2 -0.35 0.16 0.23 -0.04 2.40 2.40 1cdnA18 GLN 67 HG3 -0.18 -0.07 0.07 -0.04 2.39 2.17 1cdnA18 GLN 67 HE21 -1.25 0.57 0.06 -0.04 6.97 6.31 1cdnA18 GLN 67 HE22 -1.11 -0.08 -0.07 -0.04 7.69 6.39 1cdnA18 VAL 68 H -0.17 0.66 -0.29 -0.55 8.24 7.89 1cdnA18 VAL 68 HA -0.13 0.03 0.51 -0.75 4.13 3.79 1cdnA18 VAL 68 HB -0.10 0.06 0.18 -0.04 2.12 2.22 1cdnA18 VAL 68 HG13 -0.08 0.03 -0.05 -0.04 0.97 0.83 1cdnA18 VAL 68 HG23 -0.08 0.01 0.17 -0.04 0.95 1.01 1cdnA18 LEU 69 H -0.34 0.52 -0.20 -0.55 8.37 7.81 1cdnA18 LEU 69 HA -0.21 0.07 0.46 -0.75 4.35 3.92 1cdnA18 LEU 69 HB2 -0.25 -0.03 0.10 -0.04 1.64 1.42 1cdnA18 LEU 69 HB3 -0.78 0.08 0.13 -0.04 1.64 1.03 1cdnA18 LEU 69 HG -0.31 -0.02 -0.15 -0.04 1.64 1.12 1cdnA18 LEU 69 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.74 1cdnA18 LEU 69 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1cdnA18 VAL 70 H -0.57 0.33 -0.03 -0.55 8.24 7.42 1cdnA18 VAL 70 HA -0.25 0.01 0.32 -0.75 4.13 3.46 1cdnA18 VAL 70 HB -0.25 0.10 0.14 -0.04 2.12 2.07 1cdnA18 VAL 70 HG13 -0.06 -0.01 -0.03 -0.04 0.97 0.83 1cdnA18 VAL 70 HG23 -0.50 0.02 -0.04 -0.04 0.95 0.39 1cdnA18 LYS 71 H -0.20 0.65 -0.29 -0.55 8.42 8.03 1cdnA18 LYS 71 HA -0.09 0.01 0.44 -0.75 4.32 3.93 1cdnA18 LYS 71 HB2 -0.10 -0.04 0.08 -0.04 1.87 1.77 1cdnA18 LYS 71 HB3 -0.12 0.15 0.15 -0.04 1.79 1.93 1cdnA18 LYS 71 HG2 -0.07 0.08 -0.31 -0.04 1.46 1.12 1cdnA18 LYS 71 HG3 -0.06 -0.03 -0.05 -0.04 1.46 1.28 1cdnA18 LYS 71 HD2 -0.07 0.02 0.01 -0.04 1.69 1.61 1cdnA18 LYS 71 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1cdnA18 LYS 71 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.85 1cdnA18 LYS 71 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1cdnA18 LYS 72 H -0.14 0.43 -0.16 -0.55 8.42 8.00 1cdnA18 LYS 72 HA -0.08 0.14 0.34 -0.75 4.32 3.97 1cdnA18 LYS 72 HB2 -0.14 0.06 0.21 -0.04 1.87 1.96 1cdnA18 LYS 72 HB3 -0.11 -0.06 -0.03 -0.04 1.79 1.54 1cdnA18 LYS 72 HG2 -0.08 -0.08 0.00 -0.04 1.46 1.26 1cdnA18 LYS 72 HG3 -0.07 0.04 0.03 -0.04 1.46 1.41 1cdnA18 LYS 72 HD2 -0.09 -0.03 0.02 -0.04 1.69 1.55 1cdnA18 LYS 72 HD3 -0.09 0.03 0.01 -0.04 1.68 1.59 1cdnA18 LYS 72 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 1cdnA18 LYS 72 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1cdnA18 ILE 73 H -0.18 0.63 -0.21 -0.55 8.25 7.95 1cdnA18 ILE 73 HA -0.15 -0.02 0.45 -0.75 4.18 3.71 1cdnA18 ILE 73 HB -0.15 0.11 0.15 -0.04 1.89 1.96 1cdnA18 ILE 73 HG12 -0.47 -0.06 -0.01 -0.04 1.49 0.91 1cdnA18 ILE 73 HG13 -0.31 0.18 -0.08 -0.04 1.21 0.96 1cdnA18 ILE 73 HG23 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1cdnA18 ILE 73 HD13 -0.40 -0.03 -0.09 -0.04 0.88 0.32 1cdnA18 SER 74 H -0.09 0.63 -0.20 -0.55 8.46 8.25 1cdnA18 SER 74 HA -0.03 -0.02 0.48 -0.75 4.49 4.17 1cdnA18 SER 74 HB2 -0.05 0.05 0.25 -0.04 3.95 4.16 1cdnA18 SER 74 HB3 -0.03 -0.11 0.19 -0.04 3.93 3.94 1cdnA18 GLN 75 H -0.05 0.57 -0.67 -0.55 8.47 7.78 1cdnA18 GLN 75 HA -0.04 0.06 0.17 -0.75 4.36 3.80 1cdnA18 GLN 75 HB2 -0.02 -0.06 -0.03 -0.04 2.15 2.00 1cdnA18 GLN 75 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 1cdnA18 GLN 75 HG2 -0.03 -0.01 0.06 -0.04 2.40 2.38 1cdnA18 GLN 75 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.37 1cdnA18 GLN 75 HE21 -0.02 0.05 0.03 -0.04 6.97 6.99 1cdnA18 GLN 75 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.59