============================================================================= 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 13 1.000 16.919 16.270 1.456 -99.200 -91.000 TYR 16 0.840 14.804 20.978 8.764 -99.200 -91.000 PHE 39 1.000 7.343 13.634 8.214 -99.200 -91.000 PHE 53 1.000 17.232 10.424 12.627 -99.200 -91.000 PHE 66 1.000 13.832 13.923 -2.333 -99.200 -91.000 PHE 69 1.000 12.973 13.696 4.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb1A8 SER -2 HA -0.01 -0.09 0.17 -0.75 4.49 3.80 1cb1A8 SER -2 HB2 -0.05 0.02 -0.07 -0.04 3.95 3.82 1cb1A8 SER -2 HB3 -0.02 -0.05 -0.02 -0.04 3.93 3.80 1cb1A8 ALA -1 H 0.00 0.10 0.01 -0.55 8.40 7.96 1cb1A8 ALA -1 HA 0.00 0.10 0.46 -0.75 4.34 4.14 1cb1A8 ALA -1 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 1cb1A8 GLN 0 H -0.02 0.61 0.15 -0.55 8.47 8.67 1cb1A8 GLN 0 HA -0.00 -0.01 0.35 -0.75 4.36 3.94 1cb1A8 GLN 0 HB2 -0.06 0.13 0.06 -0.04 2.15 2.25 1cb1A8 GLN 0 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.90 1cb1A8 GLN 0 HG2 -0.04 -0.02 0.00 -0.04 2.40 2.30 1cb1A8 GLN 0 HG3 -0.12 0.02 -0.06 -0.04 2.39 2.19 1cb1A8 GLN 0 HE21 -0.03 0.61 -0.08 -0.04 6.97 7.42 1cb1A8 GLN 0 HE22 -0.07 -0.16 -0.04 -0.04 7.69 7.38 1cb1A8 LYS 1 H 0.07 0.09 0.15 -0.55 8.42 8.17 1cb1A8 LYS 1 HA 0.04 0.07 0.47 -0.75 4.32 4.15 1cb1A8 LYS 1 HB2 0.13 -0.00 0.09 -0.04 1.87 2.04 1cb1A8 LYS 1 HB3 0.08 -0.07 0.03 -0.04 1.79 1.79 1cb1A8 LYS 1 HG2 0.08 0.00 0.02 -0.04 1.46 1.53 1cb1A8 LYS 1 HG3 0.06 -0.02 0.06 -0.04 1.46 1.51 1cb1A8 LYS 1 HD2 0.07 0.13 -0.03 -0.04 1.69 1.83 1cb1A8 LYS 1 HD3 0.15 -0.00 0.07 -0.04 1.68 1.86 1cb1A8 LYS 1 HE2 0.07 -0.01 0.02 -0.04 2.99 3.03 1cb1A8 LYS 1 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1cb1A8 SER 2 H 0.04 0.08 0.16 -0.55 8.46 8.19 1cb1A8 SER 2 HA 0.02 0.22 0.35 -0.75 4.49 4.32 1cb1A8 SER 2 HB2 0.03 -0.16 0.10 -0.04 3.95 3.88 1cb1A8 SER 2 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1cb1A8 PRO 3 HA 0.18 0.12 0.35 -0.51 4.44 4.58 1cb1A8 PRO 3 HB2 0.06 -0.02 0.08 -0.04 2.28 2.37 1cb1A8 PRO 3 HB3 0.24 0.05 0.07 -0.04 2.02 2.33 1cb1A8 PRO 3 HG2 0.04 0.06 0.09 -0.04 2.03 2.18 1cb1A8 PRO 3 HG3 0.04 0.10 0.10 -0.04 2.03 2.23 1cb1A8 PRO 3 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1cb1A8 PRO 3 HD3 0.02 0.26 0.20 -0.04 3.65 4.09 1cb1A8 ALA 4 H 0.02 0.16 -0.21 -0.55 8.40 7.81 1cb1A8 ALA 4 HA -0.09 0.09 0.37 -0.75 4.34 3.95 1cb1A8 ALA 4 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1cb1A8 GLU 5 H 0.04 0.17 -0.31 -0.55 8.60 7.95 1cb1A8 GLU 5 HA 0.04 0.07 0.42 -0.75 4.29 4.06 1cb1A8 GLU 5 HB2 0.07 0.12 0.08 -0.04 2.09 2.32 1cb1A8 GLU 5 HB3 0.06 0.04 0.02 -0.04 1.99 2.06 1cb1A8 GLU 5 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1cb1A8 GLU 5 HG3 0.03 -0.09 0.06 -0.04 2.34 2.30 1cb1A8 LEU 6 H 0.12 0.55 -0.16 -0.55 8.37 8.34 1cb1A8 LEU 6 HA 0.27 0.03 0.36 -0.75 4.35 4.26 1cb1A8 LEU 6 HB2 0.24 0.08 0.06 -0.04 1.64 1.98 1cb1A8 LEU 6 HB3 0.33 -0.03 -0.06 -0.04 1.64 1.84 1cb1A8 LEU 6 HG 0.12 0.04 -0.21 -0.04 1.64 1.55 1cb1A8 LEU 6 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1cb1A8 LEU 6 HD23 0.30 -0.01 -0.04 -0.04 0.89 1.10 1cb1A8 LYS 7 H 0.11 0.64 -0.23 -0.55 8.42 8.38 1cb1A8 LYS 7 HA 0.00 -0.03 0.37 -0.75 4.32 3.90 1cb1A8 LYS 7 HB2 -0.89 0.06 0.06 -0.04 1.87 1.05 1cb1A8 LYS 7 HB3 -0.25 0.08 0.10 -0.04 1.79 1.68 1cb1A8 LYS 7 HG2 -0.23 0.03 -0.07 -0.04 1.46 1.15 1cb1A8 LYS 7 HG3 -0.78 -0.06 0.05 -0.04 1.46 0.62 1cb1A8 LYS 7 HD2 -1.52 -0.03 -0.04 -0.04 1.69 0.06 1cb1A8 LYS 7 HD3 -0.44 0.00 -0.03 -0.04 1.68 1.17 1cb1A8 LYS 7 HE2 -0.36 -0.05 0.02 -0.04 2.99 2.56 1cb1A8 LYS 7 HE3 -0.28 -0.02 -0.01 -0.04 2.99 2.65 1cb1A8 SER 8 H 0.04 0.56 -0.17 -0.55 8.46 8.35 1cb1A8 SER 8 HA 0.05 0.01 0.43 -0.75 4.49 4.23 1cb1A8 SER 8 HB2 0.05 0.09 0.21 -0.04 3.95 4.26 1cb1A8 SER 8 HB3 0.04 -0.04 0.05 -0.04 3.93 3.93 1cb1A8 ILE 9 H 0.11 0.59 -0.04 -0.55 8.25 8.36 1cb1A8 ILE 9 HA 0.09 0.02 0.38 -0.75 4.18 3.92 1cb1A8 ILE 9 HB 0.10 0.07 0.13 -0.04 1.89 2.16 1cb1A8 ILE 9 HG12 0.05 -0.02 0.02 -0.04 1.49 1.49 1cb1A8 ILE 9 HG13 0.07 0.09 0.08 -0.04 1.21 1.41 1cb1A8 ILE 9 HG23 -0.07 -0.01 -0.09 -0.04 0.93 0.73 1cb1A8 ILE 9 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.81 1cb1A8 PHE 10 H 0.25 0.68 -0.13 -0.55 8.34 8.59 1cb1A8 PHE 10 HA -0.29 -0.04 0.33 -0.75 4.62 3.87 1cb1A8 PHE 10 HB2 -0.07 0.01 0.04 -0.04 3.15 3.09 1cb1A8 PHE 10 HB3 0.16 0.11 0.19 -0.04 3.06 3.49 1cb1A8 PHE 10 HD2 -0.30 0.09 -0.08 -0.04 7.28 6.95 1cb1A8 PHE 10 HE2 0.10 0.10 -0.13 -0.04 7.38 7.40 1cb1A8 PHE 10 HZ 0.15 0.01 -0.24 -0.04 7.32 7.20 1cb1A8 GLU 11 H 0.27 0.72 -0.18 -0.55 8.60 8.86 1cb1A8 GLU 11 HA -0.07 -0.06 0.29 -0.75 4.29 3.69 1cb1A8 GLU 11 HB2 0.08 0.12 0.21 -0.04 2.09 2.46 1cb1A8 GLU 11 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 1cb1A8 GLU 11 HG2 0.10 0.16 0.07 -0.04 2.34 2.63 1cb1A8 GLU 11 HG3 0.29 0.02 0.07 -0.04 2.34 2.68 1cb1A8 LYS 12 H 0.08 0.59 -0.16 -0.55 8.42 8.37 1cb1A8 LYS 12 HA 0.01 -0.00 0.36 -0.75 4.32 3.93 1cb1A8 LYS 12 HB2 0.06 -0.00 0.12 -0.04 1.87 2.00 1cb1A8 LYS 12 HB3 0.15 0.15 0.15 -0.04 1.79 2.20 1cb1A8 LYS 12 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.41 1cb1A8 LYS 12 HG3 -0.00 -0.00 -0.12 -0.04 1.46 1.29 1cb1A8 LYS 12 HD2 -0.02 0.02 0.10 -0.04 1.69 1.75 1cb1A8 LYS 12 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 1cb1A8 LYS 12 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1cb1A8 LYS 12 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1cb1A8 TYR 13 H 0.20 0.42 -0.35 -0.55 8.29 8.01 1cb1A8 TYR 13 HA -0.10 0.05 0.54 -0.75 4.56 4.29 1cb1A8 TYR 13 HB2 -0.22 0.14 0.17 -0.04 3.06 3.11 1cb1A8 TYR 13 HB3 -0.17 -0.12 -0.04 -0.04 2.98 2.60 1cb1A8 TYR 13 HD2 -0.10 0.05 -0.03 -0.04 7.15 7.04 1cb1A8 TYR 13 HE2 -0.06 -0.05 -0.09 -0.04 6.85 6.62 1cb1A8 ALA 14 H -0.17 0.71 0.09 -0.55 8.40 8.49 1cb1A8 ALA 14 HA -0.18 -0.01 0.43 -0.75 4.34 3.83 1cb1A8 ALA 14 HB3 -0.43 -0.08 -0.03 -0.04 1.41 0.84 1cb1A8 ALA 15 H -0.07 0.64 -0.42 -0.55 8.40 8.00 1cb1A8 ALA 15 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 1cb1A8 ALA 15 HB3 -0.03 0.02 0.05 -0.04 1.41 1.40 1cb1A8 LYS 16 H -0.07 0.58 -0.39 -0.55 8.42 7.98 1cb1A8 LYS 16 HA -0.05 0.03 0.52 -0.75 4.32 4.06 1cb1A8 LYS 16 HB2 -0.08 0.00 0.08 -0.04 1.87 1.83 1cb1A8 LYS 16 HB3 -0.06 -0.12 0.07 -0.04 1.79 1.64 1cb1A8 LYS 16 HG2 -0.09 -0.04 0.05 -0.04 1.46 1.33 1cb1A8 LYS 16 HG3 -0.11 0.23 0.14 -0.04 1.46 1.67 1cb1A8 LYS 16 HD2 -0.11 -0.07 0.03 -0.04 1.69 1.49 1cb1A8 LYS 16 HD3 -0.18 -0.01 0.04 -0.04 1.68 1.49 1cb1A8 LYS 16 HE2 -0.23 0.10 0.10 -0.04 2.99 2.92 1cb1A8 LYS 16 HE3 -0.11 -0.09 0.01 -0.04 2.99 2.76 1cb1A8 GLU 17 H -0.06 0.56 -0.20 -0.55 8.60 8.35 1cb1A8 GLU 17 HA -0.03 0.03 0.60 -0.75 4.29 4.14 1cb1A8 GLU 17 HB2 -0.05 0.25 0.07 -0.04 2.09 2.32 1cb1A8 GLU 17 HB3 -0.03 -0.19 0.13 -0.04 1.99 1.86 1cb1A8 GLU 17 HG2 -0.04 -0.03 -0.05 -0.04 2.34 2.18 1cb1A8 GLU 17 HG3 -0.06 0.10 0.07 -0.04 2.34 2.41 1cb1A8 GLY 18 H -0.02 0.03 0.10 -0.55 8.43 8.00 1cb1A8 GLY 18 HA2 -0.01 0.08 0.34 -0.51 4.01 3.90 1cb1A8 GLY 18 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.77 1cb1A8 ASP 19 H -0.01 0.01 -0.08 -0.55 8.40 7.78 1cb1A8 ASP 19 HA -0.00 0.23 0.75 -0.75 4.63 4.85 1cb1A8 ASP 19 HB2 0.01 0.02 -0.04 -0.04 2.71 2.67 1cb1A8 ASP 19 HB3 0.01 0.01 -0.01 -0.04 2.70 2.67 1cb1A8 PRO 20 HA -0.06 0.16 -0.04 -0.51 4.44 4.00 1cb1A8 PRO 20 HB2 -0.01 -0.02 0.16 -0.04 2.28 2.37 1cb1A8 PRO 20 HB3 -0.02 0.12 0.07 -0.04 2.02 2.14 1cb1A8 PRO 20 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 1cb1A8 PRO 20 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1cb1A8 PRO 20 HD2 0.00 0.02 0.14 -0.04 3.68 3.80 1cb1A8 PRO 20 HD3 -0.01 0.33 0.18 -0.04 3.65 4.11 1cb1A8 ASN 21 H -0.04 0.59 -0.11 -0.55 8.53 8.42 1cb1A8 ASN 21 HA 0.09 0.09 0.33 -0.75 4.76 4.52 1cb1A8 ASN 21 HB2 0.08 0.04 -0.44 -0.04 2.88 2.52 1cb1A8 ASN 21 HB3 0.15 -0.08 0.06 -0.04 2.79 2.88 1cb1A8 ASN 21 HD21 0.10 0.62 0.32 -0.04 7.03 8.02 1cb1A8 ASN 21 HD22 0.11 -0.09 0.07 -0.04 7.74 7.79 1cb1A8 GLN 22 H -0.21 0.39 0.22 -0.55 8.47 8.33 1cb1A8 GLN 22 HA 0.11 0.25 0.44 -0.75 4.36 4.41 1cb1A8 GLN 22 HB2 -0.02 -0.01 -0.30 -0.04 2.15 1.78 1cb1A8 GLN 22 HB3 0.05 -0.11 -0.42 -0.04 2.02 1.50 1cb1A8 GLN 22 HG2 0.13 0.06 -0.24 -0.04 2.40 2.30 1cb1A8 GLN 22 HG3 0.05 -0.03 -0.48 -0.04 2.39 1.88 1cb1A8 GLN 22 HE21 0.03 -0.05 -0.10 -0.04 6.97 6.81 1cb1A8 GLN 22 HE22 0.03 0.66 -0.08 -0.04 7.69 8.26 1cb1A8 LEU 23 H -0.05 0.47 0.19 -0.55 8.37 8.43 1cb1A8 LEU 23 HA -0.13 0.24 0.86 -0.75 4.35 4.57 1cb1A8 LEU 23 HB2 -0.13 0.03 -0.12 -0.04 1.64 1.39 1cb1A8 LEU 23 HB3 -0.12 0.04 0.03 -0.04 1.64 1.54 1cb1A8 LEU 23 HG -0.55 0.04 -0.23 -0.04 1.64 0.87 1cb1A8 LEU 23 HD13 -0.11 0.04 0.01 -0.04 0.93 0.83 1cb1A8 LEU 23 HD23 -0.27 0.01 -0.16 -0.04 0.89 0.42 1cb1A8 SER 24 H -0.04 0.17 0.09 -0.55 8.46 8.13 1cb1A8 SER 24 HA 0.01 0.17 0.58 -0.75 4.49 4.49 1cb1A8 SER 24 HB2 -0.00 0.12 0.08 -0.04 3.95 4.11 1cb1A8 SER 24 HB3 0.01 -0.06 0.06 -0.04 3.93 3.89 1cb1A8 LYS 25 H 0.06 0.22 0.16 -0.55 8.42 8.31 1cb1A8 LYS 25 HA 0.22 0.14 0.30 -0.75 4.32 4.23 1cb1A8 LYS 25 HB2 0.14 0.09 0.15 -0.04 1.87 2.21 1cb1A8 LYS 25 HB3 0.11 -0.04 0.15 -0.04 1.79 1.97 1cb1A8 LYS 25 HG2 0.27 0.00 -0.17 -0.04 1.46 1.52 1cb1A8 LYS 25 HG3 0.33 0.01 -0.03 -0.04 1.46 1.73 1cb1A8 LYS 25 HD2 0.08 0.04 0.00 -0.04 1.69 1.77 1cb1A8 LYS 25 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.70 1cb1A8 LYS 25 HE2 0.01 0.04 -0.02 -0.04 2.99 2.97 1cb1A8 LYS 25 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 1cb1A8 GLU 26 H 0.07 0.12 -0.04 -0.55 8.60 8.21 1cb1A8 GLU 26 HA 0.12 0.11 0.37 -0.75 4.29 4.14 1cb1A8 GLU 26 HB2 0.05 -0.01 0.10 -0.04 2.09 2.18 1cb1A8 GLU 26 HB3 0.03 0.06 -0.06 -0.04 1.99 1.99 1cb1A8 GLU 26 HG2 0.06 0.01 0.03 -0.04 2.34 2.39 1cb1A8 GLU 26 HG3 0.03 0.05 0.00 -0.04 2.34 2.38 1cb1A8 GLU 27 H 0.02 -0.01 -0.43 -0.55 8.60 7.63 1cb1A8 GLU 27 HA 0.07 0.12 0.46 -0.75 4.29 4.19 1cb1A8 GLU 27 HB2 -0.02 -0.09 0.05 -0.04 2.09 1.99 1cb1A8 GLU 27 HB3 0.07 0.07 -0.02 -0.04 1.99 2.07 1cb1A8 GLU 27 HG2 -0.02 0.09 -0.04 -0.04 2.34 2.32 1cb1A8 GLU 27 HG3 -0.01 -0.11 -0.03 -0.04 2.34 2.15 1cb1A8 LEU 28 H -0.11 0.60 -0.17 -0.55 8.37 8.15 1cb1A8 LEU 28 HA -0.27 0.01 0.41 -0.75 4.35 3.75 1cb1A8 LEU 28 HB2 -0.71 0.07 0.10 -0.04 1.64 1.07 1cb1A8 LEU 28 HB3 -1.71 0.01 -0.09 -0.04 1.64 -0.19 1cb1A8 LEU 28 HG -0.29 0.04 -0.07 -0.04 1.64 1.29 1cb1A8 LEU 28 HD13 -0.64 -0.00 -0.06 -0.04 0.93 0.19 1cb1A8 LEU 28 HD23 -0.20 -0.01 -0.02 -0.04 0.89 0.61 1cb1A8 LYS 29 H 0.12 0.62 -0.12 -0.55 8.42 8.49 1cb1A8 LYS 29 HA 0.43 0.03 0.32 -0.75 4.32 4.35 1cb1A8 LYS 29 HB2 0.35 -0.02 0.07 -0.04 1.87 2.23 1cb1A8 LYS 29 HB3 0.17 0.10 0.16 -0.04 1.79 2.19 1cb1A8 LYS 29 HG2 0.11 -0.03 -0.04 -0.04 1.46 1.46 1cb1A8 LYS 29 HG3 0.12 0.03 -0.28 -0.04 1.46 1.28 1cb1A8 LYS 29 HD2 0.09 0.01 -0.05 -0.04 1.69 1.69 1cb1A8 LYS 29 HD3 0.17 -0.02 0.01 -0.04 1.68 1.80 1cb1A8 LYS 29 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1cb1A8 LYS 29 HE3 0.15 -0.00 -0.04 -0.04 2.99 3.05 1cb1A8 GLN 30 H 0.11 0.52 -0.17 -0.55 8.47 8.39 1cb1A8 GLN 30 HA 0.10 -0.00 0.35 -0.75 4.36 4.06 1cb1A8 GLN 30 HB2 0.20 0.11 0.18 -0.04 2.15 2.59 1cb1A8 GLN 30 HB3 0.15 -0.02 0.01 -0.04 2.02 2.11 1cb1A8 GLN 30 HG2 0.04 -0.03 0.03 -0.04 2.40 2.40 1cb1A8 GLN 30 HG3 0.07 0.03 0.08 -0.04 2.39 2.53 1cb1A8 GLN 30 HE21 0.04 0.39 -0.36 -0.04 6.97 6.99 1cb1A8 GLN 30 HE22 -0.02 -0.07 -0.16 -0.04 7.69 7.40 1cb1A8 LEU 31 H 0.11 0.66 -0.10 -0.55 8.37 8.49 1cb1A8 LEU 31 HA -0.30 -0.03 0.39 -0.75 4.35 3.66 1cb1A8 LEU 31 HB2 -0.52 0.05 0.09 -0.04 1.64 1.22 1cb1A8 LEU 31 HB3 -0.23 0.10 0.14 -0.04 1.64 1.61 1cb1A8 LEU 31 HG -0.31 -0.03 -0.09 -0.04 1.64 1.17 1cb1A8 LEU 31 HD13 -1.16 -0.01 -0.08 -0.04 0.93 -0.36 1cb1A8 LEU 31 HD23 -0.64 -0.01 -0.07 -0.04 0.89 0.12 1cb1A8 ILE 32 H 0.04 0.76 -0.17 -0.55 8.25 8.33 1cb1A8 ILE 32 HA 0.22 -0.04 0.41 -0.75 4.18 4.02 1cb1A8 ILE 32 HB 0.25 0.07 0.11 -0.04 1.89 2.27 1cb1A8 ILE 32 HG12 0.09 0.11 -0.10 -0.04 1.49 1.54 1cb1A8 ILE 32 HG13 0.40 0.04 -0.02 -0.04 1.21 1.59 1cb1A8 ILE 32 HG23 0.24 0.01 -0.11 -0.04 0.93 1.02 1cb1A8 ILE 32 HD13 0.27 -0.03 -0.08 -0.04 0.88 0.99 1cb1A8 GLN 33 H 0.11 0.68 -0.04 -0.55 8.47 8.67 1cb1A8 GLN 33 HA 0.07 -0.03 0.31 -0.75 4.36 3.95 1cb1A8 GLN 33 HB2 0.07 0.07 0.10 -0.04 2.15 2.35 1cb1A8 GLN 33 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 1cb1A8 GLN 33 HG2 0.11 0.19 0.02 -0.04 2.40 2.67 1cb1A8 GLN 33 HG3 0.07 -0.08 -0.04 -0.04 2.39 2.29 1cb1A8 GLN 33 HE21 0.12 -0.00 -0.17 -0.04 6.97 6.88 1cb1A8 GLN 33 HE22 0.08 -0.01 -0.08 -0.04 7.69 7.64 1cb1A8 ALA 34 H 0.04 0.58 -0.26 -0.55 8.40 8.21 1cb1A8 ALA 34 HA 0.01 0.00 0.47 -0.75 4.34 4.06 1cb1A8 ALA 34 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 1cb1A8 GLU 35 H -0.19 0.67 0.10 -0.55 8.60 8.63 1cb1A8 GLU 35 HA -0.31 0.04 0.57 -0.75 4.29 3.84 1cb1A8 GLU 35 HB2 -0.81 0.12 0.10 -0.04 2.09 1.46 1cb1A8 GLU 35 HB3 -1.56 -0.06 -0.02 -0.04 1.99 0.31 1cb1A8 GLU 35 HG2 -0.30 -0.07 -0.01 -0.04 2.34 1.92 1cb1A8 GLU 35 HG3 -0.26 -0.02 0.00 -0.04 2.34 2.02 1cb1A8 PHE 36 H -0.11 0.49 0.01 -0.55 8.34 8.18 1cb1A8 PHE 36 HA 0.04 0.08 0.77 -0.75 4.62 4.75 1cb1A8 PHE 36 HB2 0.06 -0.00 0.15 -0.04 3.15 3.32 1cb1A8 PHE 36 HB3 0.04 -0.04 0.07 -0.04 3.06 3.09 1cb1A8 PHE 36 HD2 0.07 0.03 -0.09 -0.04 7.28 7.25 1cb1A8 PHE 36 HE2 0.15 -0.03 -0.07 -0.04 7.38 7.38 1cb1A8 PHE 36 HZ 0.07 -0.07 -0.05 -0.04 7.32 7.23 1cb1A8 PRO 37 HA 0.09 0.09 0.34 -0.51 4.44 4.45 1cb1A8 PRO 37 HB2 0.04 -0.05 0.13 -0.04 2.28 2.37 1cb1A8 PRO 37 HB3 0.05 0.23 0.19 -0.04 2.02 2.44 1cb1A8 PRO 37 HG2 0.04 -0.16 0.12 -0.04 2.03 1.99 1cb1A8 PRO 37 HG3 0.02 0.18 0.08 -0.04 2.03 2.27 1cb1A8 PRO 37 HD2 0.05 0.14 -0.19 -0.04 3.68 3.64 1cb1A8 PRO 37 HD3 0.01 0.28 -0.47 -0.04 3.65 3.42 1cb1A8 SER 38 H 0.06 0.22 0.08 -0.55 8.46 8.27 1cb1A8 SER 38 HA 0.04 0.09 0.35 -0.75 4.49 4.22 1cb1A8 SER 38 HB2 0.05 0.02 -0.01 -0.04 3.95 3.98 1cb1A8 SER 38 HB3 0.04 0.04 0.05 -0.04 3.93 4.01 1cb1A8 LEU 39 H 0.10 0.04 -0.61 -0.55 8.37 7.36 1cb1A8 LEU 39 HA 0.04 0.05 0.31 -0.75 4.35 3.99 1cb1A8 LEU 39 HB2 0.12 0.10 -0.09 -0.04 1.64 1.72 1cb1A8 LEU 39 HB3 0.02 0.07 0.00 -0.04 1.64 1.69 1cb1A8 LEU 39 HG 0.14 -0.07 -0.07 -0.04 1.64 1.60 1cb1A8 LEU 39 HD13 0.11 0.01 -0.04 -0.04 0.93 0.97 1cb1A8 LEU 39 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1cb1A8 LEU 40 H 0.08 0.55 -0.22 -0.55 8.37 8.23 1cb1A8 LEU 40 HA 0.04 0.11 0.70 -0.75 4.35 4.45 1cb1A8 LEU 40 HB2 0.11 0.14 0.05 -0.04 1.64 1.89 1cb1A8 LEU 40 HB3 0.06 -0.15 0.02 -0.04 1.64 1.53 1cb1A8 LEU 40 HG 0.05 -0.01 -0.43 -0.04 1.64 1.22 1cb1A8 LEU 40 HD13 0.12 0.01 -0.05 -0.04 0.93 0.97 1cb1A8 LEU 40 HD23 0.02 0.01 -0.14 -0.04 0.89 0.75 1cb1A8 LYS 41 H 0.05 0.41 -0.01 -0.55 8.42 8.33 1cb1A8 LYS 41 HA 0.03 0.02 0.54 -0.75 4.32 4.16 1cb1A8 LYS 41 HB2 0.04 -0.03 -0.05 -0.04 1.87 1.79 1cb1A8 LYS 41 HB3 0.03 -0.04 0.09 -0.04 1.79 1.83 1cb1A8 LYS 41 HG2 0.06 0.12 -0.06 -0.04 1.46 1.53 1cb1A8 LYS 41 HG3 0.04 -0.08 -0.10 -0.04 1.46 1.28 1cb1A8 LYS 41 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1cb1A8 LYS 41 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 1cb1A8 LYS 41 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 1cb1A8 LYS 41 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1cb1A8 GLY 42 H 0.02 0.70 0.20 -0.55 8.43 8.80 1cb1A8 GLY 42 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 1cb1A8 GLY 42 HA3 0.01 0.08 0.20 -0.51 4.01 3.79 1cb1A8 PRO 43 HA -0.00 0.08 0.52 -0.51 4.44 4.53 1cb1A8 PRO 43 HB2 -0.00 0.01 0.21 -0.04 2.28 2.45 1cb1A8 PRO 43 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 1cb1A8 PRO 43 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 1cb1A8 PRO 43 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1cb1A8 PRO 43 HD2 0.00 0.15 0.11 -0.04 3.68 3.91 1cb1A8 PRO 43 HD3 0.00 0.10 0.16 -0.04 3.65 3.87 1cb1A8 ARG 44 H -0.00 0.73 0.20 -0.55 8.46 8.84 1cb1A8 ARG 44 HA -0.00 0.10 0.67 -0.75 4.34 4.35 1cb1A8 ARG 44 HB2 0.01 0.09 -0.13 -0.04 1.90 1.82 1cb1A8 ARG 44 HB3 0.00 0.00 0.03 -0.04 1.80 1.80 1cb1A8 ARG 44 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1cb1A8 ARG 44 HG3 0.00 0.06 -0.44 -0.04 1.67 1.25 1cb1A8 ARG 44 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 1cb1A8 ARG 44 HD3 0.01 -0.06 -0.20 -0.04 3.22 2.93 1cb1A8 THR 45 H -0.00 0.23 0.10 -0.55 8.28 8.05 1cb1A8 THR 45 HA -0.02 0.02 0.37 -0.75 4.39 4.01 1cb1A8 THR 45 HB 0.01 0.13 0.20 -0.04 4.32 4.62 1cb1A8 THR 45 HG23 -0.01 -0.03 0.07 -0.04 1.22 1.21 1cb1A8 LEU 46 H -0.03 0.70 0.29 -0.55 8.37 8.79 1cb1A8 LEU 46 HA 0.03 0.11 0.40 -0.75 4.35 4.14 1cb1A8 LEU 46 HB2 0.00 0.29 0.16 -0.04 1.64 2.04 1cb1A8 LEU 46 HB3 -0.05 -0.08 0.16 -0.04 1.64 1.63 1cb1A8 LEU 46 HG -0.04 -0.08 -0.20 -0.04 1.64 1.27 1cb1A8 LEU 46 HD13 0.10 0.00 -0.08 -0.04 0.93 0.91 1cb1A8 LEU 46 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 1cb1A8 ASP 47 H -0.16 0.15 -0.22 -0.55 8.40 7.63 1cb1A8 ASP 47 HA -0.55 -0.03 0.43 -0.75 4.63 3.71 1cb1A8 ASP 47 HB2 -1.40 -0.08 0.00 -0.04 2.71 1.19 1cb1A8 ASP 47 HB3 -1.33 0.22 -0.12 -0.04 2.70 1.43 1cb1A8 ASP 48 H -0.12 0.07 -0.07 -0.55 8.40 7.74 1cb1A8 ASP 48 HA -0.06 0.16 0.49 -0.75 4.63 4.47 1cb1A8 ASP 48 HB2 -0.05 0.17 0.08 -0.04 2.71 2.87 1cb1A8 ASP 48 HB3 -0.04 -0.05 -0.05 -0.04 2.70 2.52 1cb1A8 LEU 49 H 0.01 0.25 0.13 -0.55 8.37 8.22 1cb1A8 LEU 49 HA 0.04 0.12 0.47 -0.75 4.35 4.22 1cb1A8 LEU 49 HB2 0.03 0.06 0.06 -0.04 1.64 1.76 1cb1A8 LEU 49 HB3 0.02 0.04 0.13 -0.04 1.64 1.79 1cb1A8 LEU 49 HG 0.07 -0.09 0.11 -0.04 1.64 1.68 1cb1A8 LEU 49 HD13 0.07 0.04 -0.18 -0.04 0.93 0.82 1cb1A8 LEU 49 HD23 0.01 0.05 0.03 -0.04 0.89 0.93 1cb1A8 PHE 50 H 0.16 0.05 -0.14 -0.55 8.34 7.86 1cb1A8 PHE 50 HA 0.04 0.12 0.28 -0.75 4.62 4.31 1cb1A8 PHE 50 HB2 0.04 0.20 0.06 -0.04 3.15 3.41 1cb1A8 PHE 50 HB3 0.03 -0.26 -0.00 -0.04 3.06 2.78 1cb1A8 PHE 50 HD2 0.05 0.08 -0.23 -0.04 7.28 7.14 1cb1A8 PHE 50 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 1cb1A8 PHE 50 HZ 0.04 -0.04 -0.02 -0.04 7.32 7.25 1cb1A8 GLN 51 H 0.12 0.05 -0.57 -0.55 8.47 7.52 1cb1A8 GLN 51 HA 0.23 0.02 0.36 -0.75 4.36 4.22 1cb1A8 GLN 51 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.03 1cb1A8 GLN 51 HB3 0.03 0.15 0.06 -0.04 2.02 2.23 1cb1A8 GLN 51 HG2 0.05 0.04 -0.13 -0.04 2.40 2.32 1cb1A8 GLN 51 HG3 0.08 -0.07 0.02 -0.04 2.39 2.39 1cb1A8 GLN 51 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1cb1A8 GLN 51 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1cb1A8 GLU 52 H 0.07 0.39 -0.09 -0.55 8.60 8.43 1cb1A8 GLU 52 HA 0.04 0.02 0.33 -0.75 4.29 3.93 1cb1A8 GLU 52 HB2 0.03 -0.02 0.12 -0.04 2.09 2.19 1cb1A8 GLU 52 HB3 0.04 0.11 0.13 -0.04 1.99 2.24 1cb1A8 GLU 52 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 1cb1A8 GLU 52 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.20 1cb1A8 LEU 53 H 0.09 0.50 -0.39 -0.55 8.37 8.03 1cb1A8 LEU 53 HA 0.04 -0.02 0.37 -0.75 4.35 3.99 1cb1A8 LEU 53 HB2 0.09 0.19 0.03 -0.04 1.64 1.91 1cb1A8 LEU 53 HB3 0.05 -0.14 0.03 -0.04 1.64 1.54 1cb1A8 LEU 53 HG 0.06 0.14 -0.10 -0.04 1.64 1.70 1cb1A8 LEU 53 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 1cb1A8 LEU 53 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1cb1A8 ASP 54 H 0.09 0.56 -0.55 -0.55 8.40 7.94 1cb1A8 ASP 54 HA 0.05 -0.16 0.12 -0.75 4.63 3.88 1cb1A8 ASP 54 HB2 0.07 0.21 0.21 -0.04 2.71 3.16 1cb1A8 ASP 54 HB3 0.05 -0.02 0.17 -0.04 2.70 2.86 1cb1A8 LYS 55 H 0.05 0.57 -0.11 -0.55 8.42 8.37 1cb1A8 LYS 55 HA 0.03 0.07 0.36 -0.75 4.32 4.02 1cb1A8 LYS 55 HB2 0.04 -0.04 0.19 -0.04 1.87 2.01 1cb1A8 LYS 55 HB3 0.03 -0.13 0.06 -0.04 1.79 1.71 1cb1A8 LYS 55 HG2 0.03 0.12 0.02 -0.04 1.46 1.59 1cb1A8 LYS 55 HG3 0.03 0.17 0.12 -0.04 1.46 1.75 1cb1A8 LYS 55 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1cb1A8 LYS 55 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1cb1A8 LYS 55 HE2 0.03 -0.03 0.11 -0.04 2.99 3.06 1cb1A8 LYS 55 HE3 0.03 -0.06 0.04 -0.04 2.99 2.96 1cb1A8 ASN 56 H 0.03 0.17 0.22 -0.55 8.53 8.40 1cb1A8 ASN 56 HA 0.02 0.25 0.35 -0.75 4.76 4.62 1cb1A8 ASN 56 HB2 0.02 0.08 0.15 -0.04 2.88 3.09 1cb1A8 ASN 56 HB3 0.02 -0.06 0.12 -0.04 2.79 2.83 1cb1A8 ASN 56 HD21 0.01 -0.03 -0.23 -0.04 7.03 6.74 1cb1A8 ASN 56 HD22 0.01 0.00 -0.07 -0.04 7.74 7.65 1cb1A8 GLY 57 H 0.02 0.03 -0.16 -0.55 8.43 7.78 1cb1A8 GLY 57 HA2 0.02 0.09 0.35 -0.51 4.01 3.96 1cb1A8 GLY 57 HA3 0.02 -0.00 0.25 -0.51 4.01 3.76 1cb1A8 ASP 58 H 0.03 0.05 -0.35 -0.55 8.40 7.59 1cb1A8 ASP 58 HA 0.03 0.10 0.56 -0.75 4.63 4.57 1cb1A8 ASP 58 HB2 0.05 0.18 0.11 -0.04 2.71 3.00 1cb1A8 ASP 58 HB3 0.05 -0.05 -0.00 -0.04 2.70 2.66 1cb1A8 GLY 59 H 0.03 0.54 -0.14 -0.55 8.43 8.31 1cb1A8 GLY 59 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 1cb1A8 GLY 59 HA3 0.02 0.04 0.61 -0.51 4.01 4.17 1cb1A8 GLU 60 H 0.03 0.09 -0.25 -0.55 8.60 7.93 1cb1A8 GLU 60 HA 0.03 0.14 0.55 -0.75 4.29 4.25 1cb1A8 GLU 60 HB2 0.01 -0.03 -0.32 -0.04 2.09 1.70 1cb1A8 GLU 60 HB3 0.01 0.06 -0.09 -0.04 1.99 1.93 1cb1A8 GLU 60 HG2 0.01 0.02 -0.38 -0.04 2.34 1.94 1cb1A8 GLU 60 HG3 -0.01 -0.09 -0.30 -0.04 2.34 1.91 1cb1A8 VAL 61 H 0.03 0.59 0.14 -0.55 8.24 8.46 1cb1A8 VAL 61 HA 0.08 0.26 0.73 -0.75 4.13 4.44 1cb1A8 VAL 61 HB 0.06 -0.01 0.27 -0.04 2.12 2.39 1cb1A8 VAL 61 HG13 0.14 0.01 -0.15 -0.04 0.97 0.92 1cb1A8 VAL 61 HG23 0.00 -0.03 -0.21 -0.04 0.95 0.67 1cb1A8 SER 62 H 0.11 0.28 0.24 -0.55 8.46 8.55 1cb1A8 SER 62 HA 0.32 0.30 0.61 -0.75 4.49 4.96 1cb1A8 SER 62 HB2 0.09 -0.09 0.16 -0.04 3.95 4.07 1cb1A8 SER 62 HB3 0.15 -0.01 0.18 -0.04 3.93 4.21 1cb1A8 PHE 63 H 0.36 0.34 0.22 -0.55 8.34 8.70 1cb1A8 PHE 63 HA -0.77 0.10 0.33 -0.75 4.62 3.52 1cb1A8 PHE 63 HB2 -0.21 0.12 0.14 -0.04 3.15 3.16 1cb1A8 PHE 63 HB3 -0.08 -0.03 0.14 -0.04 3.06 3.04 1cb1A8 PHE 63 HD2 -0.70 0.02 -0.06 -0.04 7.28 6.50 1cb1A8 PHE 63 HE2 -0.09 0.00 -0.14 -0.04 7.38 7.11 1cb1A8 PHE 63 HZ -0.11 -0.01 0.02 -0.04 7.32 7.19 1cb1A8 GLU 64 H 0.00 0.12 -0.13 -0.55 8.60 8.04 1cb1A8 GLU 64 HA -0.29 0.09 0.39 -0.75 4.29 3.72 1cb1A8 GLU 64 HB2 -0.07 0.07 0.02 -0.04 2.09 2.08 1cb1A8 GLU 64 HB3 -0.02 0.04 0.09 -0.04 1.99 2.06 1cb1A8 GLU 64 HG2 0.02 -0.10 0.03 -0.04 2.34 2.26 1cb1A8 GLU 64 HG3 -0.02 0.05 -0.03 -0.04 2.34 2.31 1cb1A8 GLU 65 H -0.04 0.07 -0.29 -0.55 8.60 7.79 1cb1A8 GLU 65 HA -0.05 0.04 0.38 -0.75 4.29 3.92 1cb1A8 GLU 65 HB2 0.07 0.06 0.11 -0.04 2.09 2.29 1cb1A8 GLU 65 HB3 0.03 0.06 0.13 -0.04 1.99 2.17 1cb1A8 GLU 65 HG2 0.03 -0.14 0.13 -0.04 2.34 2.32 1cb1A8 GLU 65 HG3 0.04 0.14 0.25 -0.04 2.34 2.73 1cb1A8 PHE 66 H -0.00 0.61 -0.23 -0.55 8.34 8.17 1cb1A8 PHE 66 HA -0.09 0.01 0.39 -0.75 4.62 4.18 1cb1A8 PHE 66 HB2 0.08 0.04 -0.01 -0.04 3.15 3.22 1cb1A8 PHE 66 HB3 -0.57 0.08 0.10 -0.04 3.06 2.63 1cb1A8 PHE 66 HD2 -0.20 -0.02 -0.05 -0.04 7.28 6.97 1cb1A8 PHE 66 HE2 0.13 0.04 -0.09 -0.04 7.38 7.42 1cb1A8 PHE 66 HZ 0.23 0.02 -0.07 -0.04 7.32 7.46 1cb1A8 GLN 67 H -0.68 0.70 -0.05 -0.55 8.47 7.90 1cb1A8 GLN 67 HA -0.70 0.01 0.39 -0.75 4.36 3.30 1cb1A8 GLN 67 HB2 -0.70 0.07 0.15 -0.04 2.15 1.62 1cb1A8 GLN 67 HB3 -0.35 0.00 -0.03 -0.04 2.02 1.60 1cb1A8 GLN 67 HG2 -0.71 -0.02 0.01 -0.04 2.40 1.63 1cb1A8 GLN 67 HG3 -0.39 -0.04 0.01 -0.04 2.39 1.92 1cb1A8 GLN 67 HE21 -0.33 -0.03 0.17 -0.04 6.97 6.74 1cb1A8 GLN 67 HE22 -0.21 0.04 -0.01 -0.04 7.69 7.48 1cb1A8 VAL 68 H -0.25 0.57 -0.23 -0.55 8.24 7.78 1cb1A8 VAL 68 HA -0.15 -0.00 0.44 -0.75 4.13 3.66 1cb1A8 VAL 68 HB -0.09 0.11 0.19 -0.04 2.12 2.29 1cb1A8 VAL 68 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 1cb1A8 VAL 68 HG23 -0.09 0.00 0.01 -0.04 0.95 0.82 1cb1A8 LEU 69 H -0.13 0.61 -0.11 -0.55 8.37 8.20 1cb1A8 LEU 69 HA -0.04 -0.04 0.34 -0.75 4.35 3.86 1cb1A8 LEU 69 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 1cb1A8 LEU 69 HB3 0.01 0.12 0.17 -0.04 1.64 1.89 1cb1A8 LEU 69 HG 0.07 -0.04 -0.04 -0.04 1.64 1.59 1cb1A8 LEU 69 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 1cb1A8 LEU 69 HD23 0.09 0.01 -0.28 -0.04 0.89 0.67 1cb1A8 VAL 70 H -0.38 0.66 -0.08 -0.55 8.24 7.89 1cb1A8 VAL 70 HA -0.39 0.00 0.29 -0.75 4.13 3.28 1cb1A8 VAL 70 HB -0.50 0.09 0.15 -0.04 2.12 1.81 1cb1A8 VAL 70 HG13 -0.33 -0.01 -0.11 -0.04 0.97 0.48 1cb1A8 VAL 70 HG23 -0.81 0.01 -0.03 -0.04 0.95 0.07 1cb1A8 LYS 71 H -0.23 0.65 -0.15 -0.55 8.42 8.13 1cb1A8 LYS 71 HA -0.14 -0.04 0.38 -0.75 4.32 3.76 1cb1A8 LYS 71 HB2 -0.13 0.12 0.18 -0.04 1.87 2.00 1cb1A8 LYS 71 HB3 -0.10 -0.05 -0.00 -0.04 1.79 1.60 1cb1A8 LYS 71 HG2 -0.18 0.17 0.05 -0.04 1.46 1.46 1cb1A8 LYS 71 HG3 -0.12 -0.08 -0.01 -0.04 1.46 1.22 1cb1A8 LYS 71 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.53 1cb1A8 LYS 71 HD3 -0.10 -0.04 -0.01 -0.04 1.68 1.49 1cb1A8 LYS 71 HE2 -0.08 -0.00 0.03 -0.04 2.99 2.90 1cb1A8 LYS 71 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 1cb1A8 LYS 72 H -0.11 0.58 -0.12 -0.55 8.42 8.21 1cb1A8 LYS 72 HA -0.06 0.02 0.32 -0.75 4.32 3.84 1cb1A8 LYS 72 HB2 -0.05 0.11 0.13 -0.04 1.87 2.02 1cb1A8 LYS 72 HB3 -0.03 -0.11 0.08 -0.04 1.79 1.70 1cb1A8 LYS 72 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1cb1A8 LYS 72 HG3 -0.06 0.02 0.04 -0.04 1.46 1.43 1cb1A8 LYS 72 HD2 -0.04 0.06 -0.21 -0.04 1.69 1.47 1cb1A8 LYS 72 HD3 -0.01 -0.10 -0.04 -0.04 1.68 1.49 1cb1A8 LYS 72 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1cb1A8 LYS 72 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1cb1A8 ILE 73 H -0.15 0.40 -0.64 -0.55 8.25 7.31 1cb1A8 ILE 73 HA -0.07 -0.03 0.41 -0.75 4.18 3.73 1cb1A8 ILE 73 HB -0.25 0.07 0.06 -0.04 1.89 1.72 1cb1A8 ILE 73 HG12 -0.19 -0.07 -0.07 -0.04 1.49 1.12 1cb1A8 ILE 73 HG13 -0.26 0.17 0.04 -0.04 1.21 1.12 1cb1A8 ILE 73 HG23 -0.14 -0.03 -0.08 -0.04 0.93 0.63 1cb1A8 ILE 73 HD13 -0.99 -0.04 -0.02 -0.04 0.88 -0.21 1cb1A8 SER 74 H -0.10 0.45 -0.30 -0.55 8.46 7.96 1cb1A8 SER 74 HA -0.05 0.03 0.45 -0.75 4.49 4.17 1cb1A8 SER 74 HB2 -0.04 -0.03 0.08 -0.04 3.95 3.92 1cb1A8 SER 74 HB3 -0.05 0.13 -0.07 -0.04 3.93 3.90 1cb1A8 GLN 75 H -0.06 0.26 0.06 -0.55 8.47 8.18 1cb1A8 GLN 75 HA -0.06 0.16 0.44 -0.75 4.36 4.15 1cb1A8 GLN 75 HB2 -0.03 -0.00 0.06 -0.04 2.15 2.13 1cb1A8 GLN 75 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1cb1A8 GLN 75 HG2 -0.03 -0.04 -0.10 -0.04 2.40 2.20 1cb1A8 GLN 75 HG3 -0.03 0.06 -0.66 -0.04 2.39 1.72 1cb1A8 GLN 75 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.85 1cb1A8 GLN 75 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61