============================================================================= 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. TYR 59 0.840 -4.234 -7.034 -6.877 -99.200 -91.000 TYR 62 0.840 -1.463 -3.031 -12.246 -99.200 -91.000 HIS 71 0.900 6.499 -16.990 -10.068 -99.200 -91.000 TYR 96 0.840 7.354 -5.733 -2.348 -99.200 -91.000 PHE 98 1.000 -3.267 -8.821 -0.575 -99.200 -91.000 TYR 104 0.840 -0.655 -14.358 -4.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cujA8 GLY 1 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2cujA8 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.58 2cujA8 SER 2 H 0.00 0.11 -0.02 -0.55 8.46 8.01 2cujA8 SER 2 HA 0.00 0.05 0.52 -0.75 4.49 4.32 2cujA8 SER 2 HB2 0.00 0.18 -0.24 -0.04 3.95 3.85 2cujA8 SER 2 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 2cujA8 SER 3 H 0.00 0.19 0.14 -0.55 8.46 8.24 2cujA8 SER 3 HA 0.00 0.20 0.96 -0.75 4.49 4.90 2cujA8 SER 3 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2cujA8 SER 3 HB3 0.00 0.05 0.13 -0.04 3.93 4.07 2cujA8 GLY 4 H 0.00 0.18 0.19 -0.55 8.43 8.25 2cujA8 GLY 4 HA2 0.00 0.20 0.78 -0.51 4.01 4.48 2cujA8 GLY 4 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 2cujA8 SER 5 H 0.00 0.26 0.18 -0.55 8.46 8.35 2cujA8 SER 5 HA 0.00 0.10 0.62 -0.75 4.49 4.45 2cujA8 SER 5 HB2 0.00 0.06 -0.30 -0.04 3.95 3.67 2cujA8 SER 5 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2cujA8 SER 6 H 0.00 0.26 0.15 -0.55 8.46 8.33 2cujA8 SER 6 HA 0.00 0.11 0.71 -0.75 4.49 4.55 2cujA8 SER 6 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2cujA8 SER 6 HB3 0.00 0.07 -0.15 -0.04 3.93 3.81 2cujA8 GLY 7 H 0.00 0.11 0.12 -0.55 8.43 8.12 2cujA8 GLY 7 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2cujA8 GLY 7 HA3 -0.00 0.23 0.87 -0.51 4.01 4.60 2cujA8 ILE 8 H -0.00 0.21 0.17 -0.55 8.25 8.08 2cujA8 ILE 8 HA -0.00 0.19 0.81 -0.75 4.18 4.43 2cujA8 ILE 8 HB -0.00 0.01 -0.06 -0.04 1.89 1.80 2cujA8 ILE 8 HG12 -0.00 -0.08 -0.10 -0.04 1.49 1.26 2cujA8 ILE 8 HG13 -0.00 0.00 0.11 -0.04 1.21 1.28 2cujA8 ILE 8 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 2cujA8 ILE 8 HD13 -0.00 0.01 -0.03 -0.04 0.88 0.82 2cujA8 ASP 9 H -0.00 0.33 0.14 -0.55 8.40 8.32 2cujA8 ASP 9 HA -0.00 0.05 0.53 -0.75 4.63 4.45 2cujA8 ASP 9 HB2 -0.00 0.01 -0.21 -0.04 2.71 2.47 2cujA8 ASP 9 HB3 -0.00 -0.06 -0.07 -0.04 2.70 2.53 2cujA8 SER 10 H -0.00 0.09 0.13 -0.55 8.46 8.13 2cujA8 SER 10 HA -0.00 0.15 0.58 -0.75 4.49 4.47 2cujA8 SER 10 HB2 -0.00 -0.09 0.15 -0.04 3.95 3.96 2cujA8 SER 10 HB3 -0.00 0.07 -0.07 -0.04 3.93 3.89 2cujA8 GLY 11 H -0.00 -0.03 0.04 -0.55 8.43 7.90 2cujA8 GLY 11 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 2cujA8 GLY 11 HA3 -0.00 0.14 0.39 -0.51 4.01 4.03 2cujA8 LEU 12 H -0.00 0.15 0.12 -0.55 8.37 8.09 2cujA8 LEU 12 HA -0.00 0.19 0.80 -0.75 4.35 4.58 2cujA8 LEU 12 HB2 -0.00 -0.09 -0.02 -0.04 1.64 1.48 2cujA8 LEU 12 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.56 2cujA8 LEU 12 HG -0.00 0.16 0.00 -0.04 1.64 1.76 2cujA8 LEU 12 HD13 -0.00 0.01 -0.48 -0.04 0.93 0.41 2cujA8 LEU 12 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2cujA8 SER 13 H -0.00 0.26 0.16 -0.55 8.46 8.34 2cujA8 SER 13 HA -0.00 0.18 0.74 -0.75 4.49 4.66 2cujA8 SER 13 HB2 -0.00 -0.04 -0.10 -0.04 3.95 3.76 2cujA8 SER 13 HB3 -0.00 0.08 -0.08 -0.04 3.93 3.89 2cujA8 PRO 14 HA -0.00 0.06 0.48 -0.51 4.44 4.47 2cujA8 PRO 14 HB2 -0.00 0.06 0.11 -0.04 2.28 2.41 2cujA8 PRO 14 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 2cujA8 PRO 14 HG2 -0.00 0.03 0.15 -0.04 2.03 2.17 2cujA8 PRO 14 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 2cujA8 PRO 14 HD2 -0.00 0.09 0.19 -0.04 3.68 3.92 2cujA8 PRO 14 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 2cujA8 SER 15 H -0.00 0.18 0.32 -0.55 8.46 8.42 2cujA8 SER 15 HA -0.00 0.07 0.57 -0.75 4.49 4.37 2cujA8 SER 15 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 2cujA8 SER 15 HB3 -0.00 -0.08 0.13 -0.04 3.93 3.94 2cujA8 VAL 16 H -0.00 0.05 0.13 -0.55 8.24 7.86 2cujA8 VAL 16 HA -0.00 0.05 0.32 -0.75 4.13 3.75 2cujA8 VAL 16 HB -0.00 -0.09 0.10 -0.04 2.12 2.08 2cujA8 VAL 16 HG13 -0.00 0.02 0.08 -0.04 0.97 1.02 2cujA8 VAL 16 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.75 2cujA8 LEU 17 H -0.00 0.00 0.20 -0.55 8.37 8.03 2cujA8 LEU 17 HA -0.00 0.26 0.95 -0.75 4.35 4.81 2cujA8 LEU 17 HB2 -0.00 -0.00 0.04 -0.04 1.64 1.64 2cujA8 LEU 17 HB3 -0.00 0.07 0.00 -0.04 1.64 1.68 2cujA8 LEU 17 HG -0.00 -0.03 0.10 -0.04 1.64 1.67 2cujA8 LEU 17 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2cujA8 LEU 17 HD23 -0.00 0.01 0.07 -0.04 0.89 0.93 2cujA8 MET 18 H -0.00 0.08 0.22 -0.55 8.47 8.22 2cujA8 MET 18 HA -0.00 0.12 0.49 -0.75 4.52 4.37 2cujA8 MET 18 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 2cujA8 MET 18 HB3 -0.00 0.17 -0.19 -0.04 2.03 1.97 2cujA8 MET 18 HG2 -0.00 -0.04 -0.13 -0.04 2.63 2.42 2cujA8 MET 18 HG3 -0.00 -0.04 -0.24 -0.04 2.56 2.23 2cujA8 MET 18 HE3 -0.00 0.00 -0.06 -0.04 2.10 2.00 2cujA8 ALA 19 H -0.01 0.19 0.11 -0.55 8.40 8.15 2cujA8 ALA 19 HA -0.00 0.13 0.78 -0.75 4.34 4.49 2cujA8 ALA 19 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 2cujA8 SER 20 H -0.00 0.24 0.12 -0.55 8.46 8.27 2cujA8 SER 20 HA -0.00 0.18 0.86 -0.75 4.49 4.77 2cujA8 SER 20 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 2cujA8 SER 20 HB3 -0.00 0.01 -0.03 -0.04 3.93 3.87 2cujA8 ASN 21 H -0.00 0.26 -0.06 -0.55 8.53 8.18 2cujA8 ASN 21 HA -0.00 0.16 0.74 -0.75 4.76 4.91 2cujA8 ASN 21 HB2 -0.00 0.02 0.19 -0.04 2.88 3.05 2cujA8 ASN 21 HB3 -0.00 -0.02 0.09 -0.04 2.79 2.82 2cujA8 ASN 21 HD21 -0.01 0.04 0.00 -0.04 7.03 7.02 2cujA8 ASN 21 HD22 -0.01 0.03 -0.05 -0.04 7.74 7.66 2cujA8 SER 22 H -0.00 0.45 0.10 -0.55 8.46 8.46 2cujA8 SER 22 HA 0.00 0.00 0.42 -0.75 4.49 4.16 2cujA8 SER 22 HB2 -0.00 0.17 0.00 -0.04 3.95 4.08 2cujA8 SER 22 HB3 -0.00 -0.03 -0.21 -0.04 3.93 3.65 2cujA8 GLY 23 H 0.00 0.08 0.02 -0.55 8.43 7.99 2cujA8 GLY 23 HA2 0.00 -0.01 0.39 -0.51 4.01 3.87 2cujA8 GLY 23 HA3 0.00 0.25 0.94 -0.51 4.01 4.69 2cujA8 ARG 24 H 0.00 0.18 0.20 -0.55 8.46 8.29 2cujA8 ARG 24 HA 0.00 0.26 0.88 -0.75 4.34 4.72 2cujA8 ARG 24 HB2 0.00 -0.02 0.00 -0.04 1.90 1.84 2cujA8 ARG 24 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 2cujA8 ARG 24 HG2 0.00 0.18 -0.24 -0.04 1.67 1.57 2cujA8 ARG 24 HG3 0.00 -0.21 -0.25 -0.04 1.67 1.17 2cujA8 ARG 24 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 2cujA8 ARG 24 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 2cujA8 ARG 25 H 0.00 0.27 0.08 -0.55 8.46 8.26 2cujA8 ARG 25 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 2cujA8 ARG 25 HB2 0.00 0.05 -0.39 -0.04 1.90 1.53 2cujA8 ARG 25 HB3 0.00 0.07 -0.07 -0.04 1.80 1.75 2cujA8 ARG 25 HG2 -0.00 0.04 0.03 -0.04 1.67 1.70 2cujA8 ARG 25 HG3 0.00 -0.02 0.15 -0.04 1.67 1.76 2cujA8 ARG 25 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.16 2cujA8 ARG 25 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2cujA8 SER 26 H 0.00 0.07 0.12 -0.55 8.46 8.10 2cujA8 SER 26 HA -0.00 0.00 0.39 -0.75 4.49 4.12 2cujA8 SER 26 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 2cujA8 SER 26 HB3 -0.00 0.02 0.06 -0.04 3.93 3.96 2cujA8 ALA 27 H -0.00 0.18 0.26 -0.55 8.40 8.29 2cujA8 ALA 27 HA -0.00 0.02 0.49 -0.75 4.34 4.10 2cujA8 ALA 27 HB3 -0.00 0.07 -0.03 -0.04 1.41 1.41 2cujA8 PRO 28 HA -0.01 0.04 0.45 -0.51 4.44 4.41 2cujA8 PRO 28 HB2 -0.01 0.12 0.06 -0.04 2.28 2.41 2cujA8 PRO 28 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.06 2cujA8 PRO 28 HG2 -0.00 0.07 0.04 -0.04 2.03 2.09 2cujA8 PRO 28 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 2cujA8 PRO 28 HD2 -0.00 0.12 0.23 -0.04 3.68 3.99 2cujA8 PRO 28 HD3 -0.00 0.09 0.18 -0.04 3.65 3.87 2cujA8 PRO 29 HA -0.01 0.19 0.39 -0.51 4.44 4.49 2cujA8 PRO 29 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.22 2cujA8 PRO 29 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2cujA8 PRO 29 HG2 -0.01 0.00 -0.05 -0.04 2.03 1.93 2cujA8 PRO 29 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 2cujA8 PRO 29 HD2 -0.01 0.06 0.19 -0.04 3.68 3.89 2cujA8 PRO 29 HD3 -0.01 0.14 0.18 -0.04 3.65 3.92 2cujA8 LEU 30 H -0.02 0.16 0.20 -0.55 8.37 8.16 2cujA8 LEU 30 HA -0.01 0.08 0.43 -0.75 4.35 4.09 2cujA8 LEU 30 HB2 -0.02 0.13 0.21 -0.04 1.64 1.93 2cujA8 LEU 30 HB3 -0.03 -0.09 -0.08 -0.04 1.64 1.40 2cujA8 LEU 30 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 2cujA8 LEU 30 HD13 -0.01 0.08 -0.38 -0.04 0.93 0.58 2cujA8 LEU 30 HD23 -0.01 -0.01 -0.36 -0.04 0.89 0.47 2cujA8 ASN 31 H -0.01 0.21 0.15 -0.55 8.53 8.33 2cujA8 ASN 31 HA -0.01 -0.01 0.34 -0.75 4.76 4.33 2cujA8 ASN 31 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 2cujA8 ASN 31 HB3 -0.01 0.06 0.13 -0.04 2.79 2.94 2cujA8 ASN 31 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 2cujA8 ASN 31 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.71 2cujA8 LEU 32 H -0.02 0.32 0.34 -0.55 8.37 8.46 2cujA8 LEU 32 HA -0.02 0.03 0.31 -0.75 4.35 3.92 2cujA8 LEU 32 HB2 -0.02 -0.06 0.07 -0.04 1.64 1.58 2cujA8 LEU 32 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.54 2cujA8 LEU 32 HG -0.03 0.23 0.13 -0.04 1.64 1.93 2cujA8 LEU 32 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.82 2cujA8 LEU 32 HD23 -0.04 -0.04 -0.16 -0.04 0.89 0.61 2cujA8 THR 33 H -0.01 0.04 -0.10 -0.55 8.28 7.66 2cujA8 THR 33 HA -0.01 -0.03 0.29 -0.75 4.39 3.89 2cujA8 THR 33 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 2cujA8 THR 33 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2cujA8 GLY 34 H -0.01 0.07 0.12 -0.55 8.43 8.06 2cujA8 GLY 34 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.81 2cujA8 GLY 34 HA3 -0.01 0.19 0.89 -0.51 4.01 4.57 2cujA8 LEU 35 H -0.01 0.41 -0.23 -0.55 8.37 7.99 2cujA8 LEU 35 HA -0.01 0.01 0.36 -0.75 4.35 3.96 2cujA8 LEU 35 HB2 -0.02 0.12 0.15 -0.04 1.64 1.86 2cujA8 LEU 35 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.53 2cujA8 LEU 35 HG -0.01 0.12 0.05 -0.04 1.64 1.76 2cujA8 LEU 35 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 2cujA8 LEU 35 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 2cujA8 PRO 36 HA -0.01 0.08 0.52 -0.51 4.44 4.52 2cujA8 PRO 36 HB2 -0.01 0.03 0.01 -0.04 2.28 2.26 2cujA8 PRO 36 HB3 -0.01 0.08 0.14 -0.04 2.02 2.19 2cujA8 PRO 36 HG2 -0.01 -0.07 0.09 -0.04 2.03 2.00 2cujA8 PRO 36 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 2cujA8 PRO 36 HD2 -0.01 0.04 0.23 -0.04 3.68 3.90 2cujA8 PRO 36 HD3 -0.01 0.20 0.19 -0.04 3.65 3.99 2cujA8 GLY 37 H -0.01 0.18 0.17 -0.55 8.43 8.22 2cujA8 GLY 37 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 2cujA8 GLY 37 HA3 -0.02 0.31 0.37 -0.51 4.01 4.16 2cujA8 THR 38 H -0.01 0.32 -0.58 -0.55 8.28 7.46 2cujA8 THR 38 HA -0.02 0.03 0.24 -0.75 4.39 3.88 2cujA8 THR 38 HB -0.01 0.03 -0.08 -0.04 4.32 4.21 2cujA8 THR 38 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 2cujA8 GLU 39 H -0.01 -0.14 -0.55 -0.55 8.60 7.35 2cujA8 GLU 39 HA -0.00 0.20 0.68 -0.75 4.29 4.41 2cujA8 GLU 39 HB2 -0.00 0.05 0.02 -0.04 2.09 2.11 2cujA8 GLU 39 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.90 2cujA8 GLU 39 HG2 -0.00 -0.21 0.04 -0.04 2.34 2.12 2cujA8 GLU 39 HG3 0.00 0.13 -0.35 -0.04 2.34 2.08 2cujA8 LYS 40 H -0.00 -0.14 -0.08 -0.55 8.42 7.64 2cujA8 LYS 40 HA 0.01 0.02 0.36 -0.75 4.32 3.96 2cujA8 LYS 40 HB2 0.00 0.08 0.21 -0.04 1.87 2.11 2cujA8 LYS 40 HB3 0.01 0.02 0.02 -0.04 1.79 1.79 2cujA8 LYS 40 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 2cujA8 LYS 40 HG3 -0.00 -0.14 0.12 -0.04 1.46 1.39 2cujA8 LYS 40 HD2 -0.02 -0.01 0.08 -0.04 1.69 1.70 2cujA8 LYS 40 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2cujA8 LYS 40 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2cujA8 LYS 40 HE3 -0.01 0.02 0.02 -0.04 2.99 2.99 2cujA8 LEU 41 H 0.01 0.26 -0.16 -0.55 8.37 7.94 2cujA8 LEU 41 HA 0.04 0.09 0.51 -0.75 4.35 4.25 2cujA8 LEU 41 HB2 -0.01 -0.19 0.15 -0.04 1.64 1.55 2cujA8 LEU 41 HB3 0.07 -0.00 0.06 -0.04 1.64 1.73 2cujA8 LEU 41 HG 0.02 0.17 0.07 -0.04 1.64 1.85 2cujA8 LEU 41 HD13 -0.02 -0.03 -0.31 -0.04 0.93 0.53 2cujA8 LEU 41 HD23 -0.06 -0.04 -0.09 -0.04 0.89 0.66 2cujA8 ASN 42 H 0.02 -0.02 0.16 -0.55 8.53 8.14 2cujA8 ASN 42 HA 0.00 0.39 0.87 -0.75 4.76 5.28 2cujA8 ASN 42 HB2 0.04 -0.10 0.09 -0.04 2.88 2.87 2cujA8 ASN 42 HB3 0.02 -0.10 0.20 -0.04 2.79 2.88 2cujA8 ASN 42 HD21 0.06 -0.12 -0.01 -0.04 7.03 6.92 2cujA8 ASN 42 HD22 0.04 0.13 -0.05 -0.04 7.74 7.82 2cujA8 GLU 43 H 0.00 0.25 0.15 -0.55 8.60 8.46 2cujA8 GLU 43 HA -0.03 0.08 0.35 -0.75 4.29 3.94 2cujA8 GLU 43 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.09 2cujA8 GLU 43 HB3 -0.01 0.07 0.12 -0.04 1.99 2.14 2cujA8 GLU 43 HG2 0.01 0.03 0.15 -0.04 2.34 2.49 2cujA8 GLU 43 HG3 0.02 -0.15 0.09 -0.04 2.34 2.26 2cujA8 LYS 44 H 0.02 0.07 -0.26 -0.55 8.42 7.69 2cujA8 LYS 44 HA 0.03 0.10 0.34 -0.75 4.32 4.04 2cujA8 LYS 44 HB2 0.10 -0.09 0.08 -0.04 1.87 1.93 2cujA8 LYS 44 HB3 0.24 0.09 -0.03 -0.04 1.79 2.05 2cujA8 LYS 44 HG2 0.11 0.03 0.05 -0.04 1.46 1.61 2cujA8 LYS 44 HG3 0.08 -0.02 0.05 -0.04 1.46 1.52 2cujA8 LYS 44 HD2 0.17 0.01 0.01 -0.04 1.69 1.84 2cujA8 LYS 44 HD3 0.22 0.04 0.00 -0.04 1.68 1.90 2cujA8 LYS 44 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 2cujA8 LYS 44 HE3 0.06 0.06 0.01 -0.04 2.99 3.07 2cujA8 GLU 45 H -0.06 0.06 -0.11 -0.55 8.60 7.94 2cujA8 GLU 45 HA -0.66 0.10 0.47 -0.75 4.29 3.45 2cujA8 GLU 45 HB2 -0.16 0.02 0.09 -0.04 2.09 1.99 2cujA8 GLU 45 HB3 -0.59 0.02 0.01 -0.04 1.99 1.38 2cujA8 GLU 45 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.36 2cujA8 GLU 45 HG3 0.03 -0.09 0.07 -0.04 2.34 2.30 2cujA8 LYS 46 H -0.12 0.66 -0.04 -0.55 8.42 8.37 2cujA8 LYS 46 HA -0.13 -0.01 0.30 -0.75 4.32 3.73 2cujA8 LYS 46 HB2 -0.06 0.01 0.06 -0.04 1.87 1.84 2cujA8 LYS 46 HB3 -0.06 -0.04 -0.04 -0.04 1.79 1.61 2cujA8 LYS 46 HG2 -0.05 -0.03 -0.06 -0.04 1.46 1.27 2cujA8 LYS 46 HG3 -0.06 0.07 -0.17 -0.04 1.46 1.26 2cujA8 LYS 46 HD2 -0.02 0.24 -0.23 -0.04 1.69 1.64 2cujA8 LYS 46 HD3 -0.03 -0.17 -0.46 -0.04 1.68 0.99 2cujA8 LYS 46 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2cujA8 LYS 46 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 2cujA8 GLU 47 H -0.12 0.65 -0.43 -0.55 8.60 8.15 2cujA8 GLU 47 HA -0.07 -0.03 0.41 -0.75 4.29 3.84 2cujA8 GLU 47 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.07 2cujA8 GLU 47 HB3 -0.09 0.34 0.19 -0.04 1.99 2.39 2cujA8 GLU 47 HG2 -0.07 0.03 -0.16 -0.04 2.34 2.10 2cujA8 GLU 47 HG3 -0.05 -0.12 -0.06 -0.04 2.34 2.07 2cujA8 LEU 48 H -0.26 0.50 -0.16 -0.55 8.37 7.91 2cujA8 LEU 48 HA -0.13 0.00 0.47 -0.75 4.35 3.94 2cujA8 LEU 48 HB2 -0.50 0.22 0.19 -0.04 1.64 1.51 2cujA8 LEU 48 HB3 -0.28 -0.07 -0.07 -0.04 1.64 1.18 2cujA8 LEU 48 HG -0.33 0.04 0.06 -0.04 1.64 1.37 2cujA8 LEU 48 HD13 -0.75 -0.02 -0.00 -0.04 0.93 0.12 2cujA8 LEU 48 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.72 2cujA8 CYS 49 H -0.21 0.41 -0.18 -0.55 8.50 7.98 2cujA8 CYS 49 HA -0.10 -0.00 0.41 -0.75 4.58 4.14 2cujA8 CYS 49 HB2 -0.10 0.14 0.13 -0.04 2.97 3.10 2cujA8 CYS 49 HB3 -0.07 -0.04 -0.01 -0.04 2.97 2.80 2cujA8 GLN 50 H -0.08 0.40 -0.38 -0.55 8.47 7.86 2cujA8 GLN 50 HA -0.03 -0.04 0.68 -0.75 4.36 4.21 2cujA8 GLN 50 HB2 -0.04 0.07 0.25 -0.04 2.15 2.38 2cujA8 GLN 50 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.97 2cujA8 GLN 50 HG2 -0.04 0.10 0.02 -0.04 2.40 2.45 2cujA8 GLN 50 HG3 -0.05 0.22 0.05 -0.04 2.39 2.57 2cujA8 GLN 50 HE21 -0.04 0.02 -0.11 -0.04 6.97 6.80 2cujA8 GLN 50 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2cujA8 VAL 51 H -0.05 0.50 0.19 -0.55 8.24 8.33 2cujA8 VAL 51 HA -0.02 0.04 0.41 -0.75 4.13 3.80 2cujA8 VAL 51 HB -0.04 -0.00 0.16 -0.04 2.12 2.20 2cujA8 VAL 51 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.88 2cujA8 VAL 51 HG23 -0.02 0.02 0.11 -0.04 0.95 1.01 2cujA8 VAL 52 H -0.05 0.46 -0.13 -0.55 8.24 7.98 2cujA8 VAL 52 HA -0.00 0.08 0.56 -0.75 4.13 4.02 2cujA8 VAL 52 HB -0.03 0.06 -0.08 -0.04 2.12 2.03 2cujA8 VAL 52 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 2cujA8 VAL 52 HG23 -0.03 -0.04 0.04 -0.04 0.95 0.88 2cujA8 ARG 53 H -0.03 0.06 -0.91 -0.55 8.46 7.03 2cujA8 ARG 53 HA -0.02 0.08 0.45 -0.75 4.34 4.10 2cujA8 ARG 53 HB2 0.00 0.12 0.08 -0.04 1.90 2.06 2cujA8 ARG 53 HB3 -0.00 -0.11 0.18 -0.04 1.80 1.83 2cujA8 ARG 53 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 2cujA8 ARG 53 HG3 -0.01 0.19 -0.29 -0.04 1.67 1.53 2cujA8 ARG 53 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.07 2cujA8 ARG 53 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 2cujA8 LEU 54 H -0.03 0.32 0.07 -0.55 8.37 8.18 2cujA8 LEU 54 HA 0.03 0.14 0.94 -0.75 4.35 4.71 2cujA8 LEU 54 HB2 0.04 0.11 -0.26 -0.04 1.64 1.49 2cujA8 LEU 54 HB3 -0.02 -0.07 -0.08 -0.04 1.64 1.44 2cujA8 LEU 54 HG 0.20 -0.05 -0.11 -0.04 1.64 1.64 2cujA8 LEU 54 HD13 0.02 -0.07 -0.21 -0.04 0.93 0.63 2cujA8 LEU 54 HD23 0.20 -0.00 0.00 -0.04 0.89 1.05 2cujA8 VAL 55 H 0.02 0.18 0.09 -0.55 8.24 7.98 2cujA8 VAL 55 HA -0.02 0.18 0.34 -0.75 4.13 3.88 2cujA8 VAL 55 HB 0.00 0.12 0.14 -0.04 2.12 2.34 2cujA8 VAL 55 HG13 -0.01 -0.06 0.04 -0.04 0.97 0.90 2cujA8 VAL 55 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 2cujA8 PRO 56 HA -0.02 0.06 0.32 -0.51 4.44 4.29 2cujA8 PRO 56 HB2 -0.02 0.04 -0.50 -0.04 2.28 1.76 2cujA8 PRO 56 HB3 -0.05 0.02 -0.04 -0.04 2.02 1.90 2cujA8 PRO 56 HG2 -0.02 0.20 -0.29 -0.04 2.03 1.88 2cujA8 PRO 56 HG3 -0.03 0.04 -0.08 -0.04 2.03 1.91 2cujA8 PRO 56 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 2cujA8 PRO 56 HD3 -0.04 0.20 0.11 -0.04 3.65 3.88 2cujA8 GLY 57 H -0.03 -0.01 -0.67 -0.55 8.43 7.17 2cujA8 GLY 57 HA2 -0.04 0.11 0.62 -0.51 4.01 4.19 2cujA8 GLY 57 HA3 -0.03 0.08 0.17 -0.51 4.01 3.72 2cujA8 ALA 58 H -0.09 0.24 -0.16 -0.55 8.40 7.84 2cujA8 ALA 58 HA -0.22 0.22 0.80 -0.75 4.34 4.39 2cujA8 ALA 58 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 2cujA8 TYR 59 H -0.17 0.45 0.03 -0.55 8.29 8.05 2cujA8 TYR 59 HA -0.61 0.03 0.25 -0.75 4.56 3.47 2cujA8 TYR 59 HB2 -0.12 0.04 -0.03 -0.04 3.06 2.91 2cujA8 TYR 59 HB3 -0.17 0.05 -0.04 -0.04 2.98 2.78 2cujA8 TYR 59 HD2 -0.07 0.01 -0.15 -0.04 7.15 6.90 2cujA8 TYR 59 HE2 -0.04 -0.00 -0.09 -0.04 6.85 6.68 2cujA8 LEU 60 H -0.22 0.06 -1.08 -0.55 8.37 6.57 2cujA8 LEU 60 HA -0.42 0.07 0.43 -0.75 4.35 3.68 2cujA8 LEU 60 HB2 -0.13 0.09 -0.09 -0.04 1.64 1.47 2cujA8 LEU 60 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 2cujA8 LEU 60 HG 0.02 0.05 -0.10 -0.04 1.64 1.57 2cujA8 LEU 60 HD13 -0.02 0.03 0.07 -0.04 0.93 0.97 2cujA8 LEU 60 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2cujA8 GLU 61 H -0.31 0.36 -0.07 -0.55 8.60 8.03 2cujA8 GLU 61 HA -0.07 0.05 0.40 -0.75 4.29 3.91 2cujA8 GLU 61 HB2 -0.14 0.09 0.21 -0.04 2.09 2.20 2cujA8 GLU 61 HB3 0.07 -0.00 0.01 -0.04 1.99 2.02 2cujA8 GLU 61 HG2 -0.07 0.07 0.11 -0.04 2.34 2.42 2cujA8 GLU 61 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.35 2cujA8 TYR 62 H -0.41 0.32 -0.45 -0.55 8.29 7.21 2cujA8 TYR 62 HA -0.06 0.11 0.41 -0.75 4.56 4.26 2cujA8 TYR 62 HB2 -0.13 0.11 -0.01 -0.04 3.06 2.98 2cujA8 TYR 62 HB3 -0.04 -0.05 -0.05 -0.04 2.98 2.80 2cujA8 TYR 62 HD2 0.00 -0.02 -0.19 -0.04 7.15 6.89 2cujA8 TYR 62 HE2 0.02 0.01 -0.10 -0.04 6.85 6.74 2cujA8 LYS 63 H -0.26 0.38 -0.20 -0.55 8.42 7.79 2cujA8 LYS 63 HA -0.15 -0.03 0.25 -0.75 4.32 3.63 2cujA8 LYS 63 HB2 -0.23 0.17 0.11 -0.04 1.87 1.88 2cujA8 LYS 63 HB3 -0.24 0.00 -0.04 -0.04 1.79 1.47 2cujA8 LYS 63 HG2 -0.77 0.23 0.17 -0.04 1.46 1.05 2cujA8 LYS 63 HG3 -0.53 -0.05 0.05 -0.04 1.46 0.89 2cujA8 LYS 63 HD2 -0.33 -0.04 -0.04 -0.04 1.69 1.25 2cujA8 LYS 63 HD3 -0.63 -0.04 -0.06 -0.04 1.68 0.91 2cujA8 LYS 63 HE2 -0.37 0.04 -0.05 -0.04 2.99 2.56 2cujA8 LYS 63 HE3 -0.65 0.00 -0.06 -0.04 2.99 2.24 2cujA8 SER 64 H -0.10 0.30 -0.36 -0.55 8.46 7.76 2cujA8 SER 64 HA -0.09 0.04 0.29 -0.75 4.49 3.98 2cujA8 SER 64 HB2 -0.03 0.16 0.09 -0.04 3.95 4.12 2cujA8 SER 64 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.83 2cujA8 ALA 65 H -0.01 0.32 -0.16 -0.55 8.40 7.99 2cujA8 ALA 65 HA -0.03 0.02 0.46 -0.75 4.34 4.03 2cujA8 ALA 65 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 2cujA8 LEU 66 H -0.00 0.60 -0.02 -0.55 8.37 8.41 2cujA8 LEU 66 HA 0.02 -0.09 0.31 -0.75 4.35 3.84 2cujA8 LEU 66 HB2 0.00 0.15 -0.03 -0.04 1.64 1.72 2cujA8 LEU 66 HB3 0.08 -0.06 -0.04 -0.04 1.64 1.59 2cujA8 LEU 66 HG 0.05 0.08 -0.15 -0.04 1.64 1.58 2cujA8 LEU 66 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 2cujA8 LEU 66 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 2cujA8 LEU 67 H -0.08 0.49 -0.72 -0.55 8.37 7.51 2cujA8 LEU 67 HA -0.14 0.08 0.63 -0.75 4.35 4.15 2cujA8 LEU 67 HB2 -0.20 0.12 0.04 -0.04 1.64 1.55 2cujA8 LEU 67 HB3 -0.60 -0.04 -0.02 -0.04 1.64 0.94 2cujA8 LEU 67 HG -0.07 -0.08 -0.16 -0.04 1.64 1.30 2cujA8 LEU 67 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.62 2cujA8 LEU 67 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 2cujA8 ASN 68 H -0.11 0.44 0.09 -0.55 8.53 8.41 2cujA8 ASN 68 HA -0.09 0.03 0.45 -0.75 4.76 4.40 2cujA8 ASN 68 HB2 -0.04 0.05 0.36 -0.04 2.88 3.20 2cujA8 ASN 68 HB3 -0.02 -0.08 0.01 -0.04 2.79 2.66 2cujA8 ASN 68 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2cujA8 ASN 68 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.72 2cujA8 GLU 69 H -0.02 0.49 -0.03 -0.55 8.60 8.49 2cujA8 GLU 69 HA 0.02 0.11 0.56 -0.75 4.29 4.23 2cujA8 GLU 69 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 2cujA8 GLU 69 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 2cujA8 GLU 69 HG2 -0.01 0.07 0.06 -0.04 2.34 2.43 2cujA8 GLU 69 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 2cujA8 CYS 70 H 0.04 0.28 -0.10 -0.55 8.50 8.17 2cujA8 CYS 70 HA 0.08 -0.14 0.08 -0.75 4.58 3.85 2cujA8 CYS 70 HB2 0.11 -0.13 0.09 -0.04 2.97 3.00 2cujA8 CYS 70 HB3 0.09 0.31 0.16 -0.04 2.97 3.50 2cujA8 HIS 71 H 0.14 0.08 -1.34 -0.55 8.41 6.75 2cujA8 HIS 71 HA 0.03 0.06 0.47 -0.75 4.63 4.43 2cujA8 HIS 71 HB2 0.02 0.21 0.11 -0.04 3.26 3.57 2cujA8 HIS 71 HB3 0.02 -0.09 -0.04 -0.04 3.20 3.04 2cujA8 HIS 71 HD2 0.04 -0.10 -0.16 -0.04 6.97 6.70 2cujA8 HIS 71 HE1 0.04 -0.08 -0.03 -0.04 7.75 7.64 2cujA8 LYS 72 H 0.11 0.37 0.04 -0.55 8.42 8.38 2cujA8 LYS 72 HA 0.05 0.03 0.44 -0.75 4.32 4.09 2cujA8 LYS 72 HB2 0.04 -0.13 0.23 -0.04 1.87 1.97 2cujA8 LYS 72 HB3 0.03 -0.05 0.06 -0.04 1.79 1.78 2cujA8 LYS 72 HG2 0.04 -0.06 0.08 -0.04 1.46 1.48 2cujA8 LYS 72 HG3 0.06 0.34 0.29 -0.04 1.46 2.11 2cujA8 LYS 72 HD2 0.02 0.00 -0.04 -0.04 1.69 1.63 2cujA8 LYS 72 HD3 0.02 -0.12 0.10 -0.04 1.68 1.64 2cujA8 LYS 72 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2cujA8 LYS 72 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2cujA8 GLN 73 H 0.05 0.20 -0.04 -0.55 8.47 8.13 2cujA8 GLN 73 HA 0.02 0.11 0.52 -0.75 4.36 4.26 2cujA8 GLN 73 HB2 0.03 -0.03 -0.03 -0.04 2.15 2.08 2cujA8 GLN 73 HB3 0.02 -0.01 0.05 -0.04 2.02 2.05 2cujA8 GLN 73 HG2 0.05 -0.07 -0.09 -0.04 2.40 2.24 2cujA8 GLN 73 HG3 0.03 0.09 -0.05 -0.04 2.39 2.42 2cujA8 GLN 73 HE21 0.02 -0.05 -0.14 -0.04 6.97 6.77 2cujA8 GLN 73 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.62 2cujA8 GLY 74 H 0.06 0.04 -0.21 -0.55 8.43 7.77 2cujA8 GLY 74 HA2 0.05 0.25 0.34 -0.51 4.01 4.13 2cujA8 GLY 74 HA3 0.03 0.17 0.84 -0.51 4.01 4.53 2cujA8 GLY 75 H 0.05 0.09 -0.17 -0.55 8.43 7.85 2cujA8 GLY 75 HA2 0.07 0.15 0.71 -0.51 4.01 4.43 2cujA8 GLY 75 HA3 0.05 0.07 0.04 -0.51 4.01 3.67 2cujA8 LEU 76 H 0.13 0.44 0.11 -0.55 8.37 8.51 2cujA8 LEU 76 HA 0.04 0.15 0.96 -0.75 4.35 4.75 2cujA8 LEU 76 HB2 0.09 0.00 -0.05 -0.04 1.64 1.65 2cujA8 LEU 76 HB3 0.18 0.04 0.04 -0.04 1.64 1.85 2cujA8 LEU 76 HG -0.01 -0.07 -0.01 -0.04 1.64 1.51 2cujA8 LEU 76 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 2cujA8 LEU 76 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 2cujA8 ARG 77 H -0.04 0.18 0.17 -0.55 8.46 8.22 2cujA8 ARG 77 HA -0.20 0.26 0.95 -0.75 4.34 4.59 2cujA8 ARG 77 HB2 -0.09 -0.02 0.11 -0.04 1.90 1.85 2cujA8 ARG 77 HB3 -0.02 0.02 0.02 -0.04 1.80 1.78 2cujA8 ARG 77 HG2 -0.03 0.10 0.08 -0.04 1.67 1.78 2cujA8 ARG 77 HG3 -0.08 -0.25 -0.04 -0.04 1.67 1.26 2cujA8 ARG 77 HD2 -0.02 0.08 -0.01 -0.04 3.22 3.24 2cujA8 ARG 77 HD3 -0.03 0.08 -0.01 -0.04 3.22 3.23 2cujA8 LEU 78 H -0.48 0.26 0.15 -0.55 8.37 7.75 2cujA8 LEU 78 HA -0.48 0.06 0.33 -0.75 4.35 3.52 2cujA8 LEU 78 HB2 -0.24 0.09 0.14 -0.04 1.64 1.59 2cujA8 LEU 78 HB3 -0.13 -0.03 0.13 -0.04 1.64 1.56 2cujA8 LEU 78 HG -0.09 -0.03 -0.15 -0.04 1.64 1.33 2cujA8 LEU 78 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.80 2cujA8 LEU 78 HD23 -0.02 0.04 -0.03 -0.04 0.89 0.84 2cujA8 ALA 79 H -0.12 0.13 -0.14 -0.55 8.40 7.72 2cujA8 ALA 79 HA -0.06 0.07 0.32 -0.75 4.34 3.91 2cujA8 ALA 79 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 2cujA8 GLN 80 H -0.10 0.23 -0.47 -0.55 8.47 7.58 2cujA8 GLN 80 HA -0.05 0.15 0.72 -0.75 4.36 4.43 2cujA8 GLN 80 HB2 -0.05 0.01 0.11 -0.04 2.15 2.18 2cujA8 GLN 80 HB3 -0.03 0.04 0.06 -0.04 2.02 2.06 2cujA8 GLN 80 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.27 2cujA8 GLN 80 HG3 -0.05 -0.13 0.08 -0.04 2.39 2.25 2cujA8 GLN 80 HE21 -0.01 -0.09 0.04 -0.04 6.97 6.87 2cujA8 GLN 80 HE22 -0.00 0.09 0.03 -0.04 7.69 7.77 2cujA8 ALA 81 H -0.15 0.60 0.13 -0.55 8.40 8.43 2cujA8 ALA 81 HA -0.02 0.05 0.35 -0.75 4.34 3.96 2cujA8 ALA 81 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.22 2cujA8 ARG 82 H -0.08 0.72 -0.31 -0.55 8.46 8.24 2cujA8 ARG 82 HA -0.06 0.04 0.54 -0.75 4.34 4.10 2cujA8 ARG 82 HB2 -0.04 0.11 0.06 -0.04 1.90 1.98 2cujA8 ARG 82 HB3 -0.05 -0.06 0.02 -0.04 1.80 1.67 2cujA8 ARG 82 HG2 -0.05 0.27 -0.08 -0.04 1.67 1.77 2cujA8 ARG 82 HG3 -0.04 -0.01 -0.25 -0.04 1.67 1.32 2cujA8 ARG 82 HD2 -0.03 -0.07 -0.01 -0.04 3.22 3.07 2cujA8 ARG 82 HD3 -0.05 -0.10 -0.09 -0.04 3.22 2.94 2cujA8 ALA 83 H -0.06 0.33 -0.42 -0.55 8.40 7.71 2cujA8 ALA 83 HA -0.05 0.09 0.63 -0.75 4.34 4.25 2cujA8 ALA 83 HB3 -0.04 0.02 0.16 -0.04 1.41 1.51 2cujA8 LEU 84 H -0.05 0.38 -0.12 -0.55 8.37 8.03 2cujA8 LEU 84 HA -0.04 0.11 0.43 -0.75 4.35 4.10 2cujA8 LEU 84 HB2 -0.04 0.08 0.06 -0.04 1.64 1.71 2cujA8 LEU 84 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 2cujA8 LEU 84 HG -0.02 0.02 -0.05 -0.04 1.64 1.54 2cujA8 LEU 84 HD13 -0.00 -0.02 -0.21 -0.04 0.93 0.66 2cujA8 LEU 84 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2cujA8 ILE 85 H -0.11 0.02 -0.56 -0.55 8.25 7.05 2cujA8 ILE 85 HA -0.25 0.23 0.82 -0.75 4.18 4.23 2cujA8 ILE 85 HB -0.47 -0.03 -0.05 -0.04 1.89 1.30 2cujA8 ILE 85 HG12 -0.13 0.22 0.12 -0.04 1.49 1.67 2cujA8 ILE 85 HG13 -0.14 -0.05 0.06 -0.04 1.21 1.04 2cujA8 ILE 85 HG23 -0.89 0.02 -0.10 -0.04 0.93 -0.07 2cujA8 ILE 85 HD13 -0.12 -0.02 -0.04 -0.04 0.88 0.66 2cujA8 LYS 86 H -0.09 0.11 -0.18 -0.55 8.42 7.70 2cujA8 LYS 86 HA -0.06 0.06 0.37 -0.75 4.32 3.94 2cujA8 LYS 86 HB2 -0.06 0.22 -0.16 -0.04 1.87 1.83 2cujA8 LYS 86 HB3 -0.04 -0.08 0.21 -0.04 1.79 1.84 2cujA8 LYS 86 HG2 -0.05 0.23 -0.10 -0.04 1.46 1.49 2cujA8 LYS 86 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 2cujA8 LYS 86 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2cujA8 LYS 86 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.59 2cujA8 LYS 86 HE2 -0.04 -0.04 0.05 -0.04 2.99 2.93 2cujA8 LYS 86 HE3 -0.04 0.06 0.15 -0.04 2.99 3.12 2cujA8 ILE 87 H -0.10 0.11 -0.16 -0.55 8.25 7.56 2cujA8 ILE 87 HA -0.04 0.22 0.89 -0.75 4.18 4.49 2cujA8 ILE 87 HB -0.04 -0.04 0.06 -0.04 1.89 1.84 2cujA8 ILE 87 HG12 -0.17 -0.03 -0.09 -0.04 1.49 1.17 2cujA8 ILE 87 HG13 -0.06 -0.01 -0.28 -0.04 1.21 0.83 2cujA8 ILE 87 HG23 -0.14 0.05 -0.26 -0.04 0.93 0.54 2cujA8 ILE 87 HD13 -0.02 -0.03 -0.08 -0.04 0.88 0.72 2cujA8 ASP 88 H -0.02 0.19 0.11 -0.55 8.40 8.13 2cujA8 ASP 88 HA -0.01 0.04 0.37 -0.75 4.63 4.28 2cujA8 ASP 88 HB2 -0.00 0.11 0.15 -0.04 2.71 2.93 2cujA8 ASP 88 HB3 0.00 -0.02 0.08 -0.04 2.70 2.72 2cujA8 VAL 89 H -0.01 0.20 0.20 -0.55 8.24 8.07 2cujA8 VAL 89 HA -0.02 0.07 0.41 -0.75 4.13 3.84 2cujA8 VAL 89 HB -0.02 0.08 0.12 -0.04 2.12 2.25 2cujA8 VAL 89 HG13 -0.01 0.01 0.03 -0.04 0.97 0.95 2cujA8 VAL 89 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.80 2cujA8 ASN 90 H 0.00 0.07 -0.36 -0.55 8.53 7.70 2cujA8 ASN 90 HA 0.02 0.07 0.33 -0.75 4.76 4.42 2cujA8 ASN 90 HB2 0.01 0.08 0.03 -0.04 2.88 2.97 2cujA8 ASN 90 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 2cujA8 ASN 90 HD21 0.00 0.02 -0.04 -0.04 7.03 6.98 2cujA8 ASN 90 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 2cujA8 LYS 91 H 0.01 0.46 -0.60 -0.55 8.42 7.74 2cujA8 LYS 91 HA 0.03 0.20 0.54 -0.75 4.32 4.34 2cujA8 LYS 91 HB2 0.01 0.16 0.09 -0.04 1.87 2.09 2cujA8 LYS 91 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.73 2cujA8 LYS 91 HG2 0.01 -0.11 -0.06 -0.04 1.46 1.26 2cujA8 LYS 91 HG3 0.02 -0.06 0.01 -0.04 1.46 1.38 2cujA8 LYS 91 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2cujA8 LYS 91 HD3 0.02 0.04 -0.01 -0.04 1.68 1.68 2cujA8 LYS 91 HE2 0.04 -0.06 0.01 -0.04 2.99 2.93 2cujA8 LYS 91 HE3 0.07 -0.14 -0.06 -0.04 2.99 2.81 2cujA8 THR 92 H 0.03 0.32 -0.01 -0.55 8.28 8.07 2cujA8 THR 92 HA 0.11 0.01 0.33 -0.75 4.39 4.08 2cujA8 THR 92 HB 0.02 0.10 -0.01 -0.04 4.32 4.38 2cujA8 THR 92 HG23 -0.01 0.03 0.00 -0.04 1.22 1.21 2cujA8 ARG 93 H 0.05 0.47 -0.45 -0.55 8.46 7.98 2cujA8 ARG 93 HA 0.12 -0.09 0.27 -0.75 4.34 3.88 2cujA8 ARG 93 HB2 0.05 0.17 -0.07 -0.04 1.90 2.01 2cujA8 ARG 93 HB3 0.06 0.02 -0.09 -0.04 1.80 1.75 2cujA8 ARG 93 HG2 0.04 -0.13 0.02 -0.04 1.67 1.57 2cujA8 ARG 93 HG3 0.02 0.20 -0.06 -0.04 1.67 1.79 2cujA8 ARG 93 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 2cujA8 ARG 93 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 2cujA8 LYS 94 H 0.08 0.58 -0.48 -0.55 8.42 8.04 2cujA8 LYS 94 HA 0.08 0.05 0.54 -0.75 4.32 4.24 2cujA8 LYS 94 HB2 0.04 0.05 0.07 -0.04 1.87 1.99 2cujA8 LYS 94 HB3 0.02 -0.06 0.05 -0.04 1.79 1.77 2cujA8 LYS 94 HG2 0.04 0.01 0.05 -0.04 1.46 1.52 2cujA8 LYS 94 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 2cujA8 LYS 94 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.62 2cujA8 LYS 94 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.61 2cujA8 LYS 94 HE2 0.02 0.10 0.01 -0.04 2.99 3.08 2cujA8 LYS 94 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2cujA8 ILE 95 H 0.13 0.23 -0.02 -0.55 8.25 8.03 2cujA8 ILE 95 HA 0.17 0.07 0.47 -0.75 4.18 4.13 2cujA8 ILE 95 HB 0.21 -0.10 0.17 -0.04 1.89 2.13 2cujA8 ILE 95 HG12 0.14 0.01 -0.07 -0.04 1.49 1.53 2cujA8 ILE 95 HG13 0.13 0.10 -0.04 -0.04 1.21 1.35 2cujA8 ILE 95 HG23 0.41 -0.01 -0.11 -0.04 0.93 1.18 2cujA8 ILE 95 HD13 0.30 -0.01 -0.10 -0.04 0.88 1.02 2cujA8 TYR 96 H 0.26 0.41 0.07 -0.55 8.29 8.47 2cujA8 TYR 96 HA 0.11 0.03 0.26 -0.75 4.56 4.21 2cujA8 TYR 96 HB2 0.06 -0.05 -0.03 -0.04 3.06 3.00 2cujA8 TYR 96 HB3 0.06 0.06 -0.09 -0.04 2.98 2.97 2cujA8 TYR 96 HD2 0.05 0.03 -0.10 -0.04 7.15 7.09 2cujA8 TYR 96 HE2 0.04 0.11 -0.01 -0.04 6.85 6.94 2cujA8 ASP 97 H 0.20 0.34 -0.46 -0.55 8.40 7.93 2cujA8 ASP 97 HA -0.15 -0.02 0.38 -0.75 4.63 4.09 2cujA8 ASP 97 HB2 0.11 0.23 0.15 -0.04 2.71 3.16 2cujA8 ASP 97 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.68 2cujA8 PHE 98 H 0.22 0.44 -0.17 -0.55 8.34 8.28 2cujA8 PHE 98 HA 0.02 -0.01 0.41 -0.75 4.62 4.28 2cujA8 PHE 98 HB2 0.02 0.03 0.18 -0.04 3.15 3.34 2cujA8 PHE 98 HB3 0.06 0.13 0.23 -0.04 3.06 3.44 2cujA8 PHE 98 HD2 0.08 0.03 -0.11 -0.04 7.28 7.24 2cujA8 PHE 98 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.35 2cujA8 PHE 98 HZ 0.08 -0.07 -0.08 -0.04 7.32 7.21 2cujA8 LEU 99 H 0.12 0.50 -0.46 -0.55 8.37 7.99 2cujA8 LEU 99 HA 0.14 0.04 0.52 -0.75 4.35 4.30 2cujA8 LEU 99 HB2 0.01 0.19 0.08 -0.04 1.64 1.88 2cujA8 LEU 99 HB3 0.12 -0.07 -0.06 -0.04 1.64 1.59 2cujA8 LEU 99 HG 0.30 0.12 -0.20 -0.04 1.64 1.81 2cujA8 LEU 99 HD13 0.12 -0.03 -0.18 -0.04 0.93 0.80 2cujA8 LEU 99 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.85 2cujA8 ILE 100 H -0.21 0.55 0.01 -0.55 8.25 8.05 2cujA8 ILE 100 HA -0.14 0.13 0.38 -0.75 4.18 3.80 2cujA8 ILE 100 HB -0.23 0.11 0.19 -0.04 1.89 1.91 2cujA8 ILE 100 HG12 -0.93 0.12 -0.04 -0.04 1.49 0.60 2cujA8 ILE 100 HG13 -0.73 -0.12 -0.08 -0.04 1.21 0.24 2cujA8 ILE 100 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.69 2cujA8 ILE 100 HD13 -0.15 0.03 -0.33 -0.04 0.88 0.39 2cujA8 ARG 101 H -0.13 0.44 -0.16 -0.55 8.46 8.06 2cujA8 ARG 101 HA -0.09 0.09 0.51 -0.75 4.34 4.09 2cujA8 ARG 101 HB2 -0.09 -0.02 0.02 -0.04 1.90 1.77 2cujA8 ARG 101 HB3 -0.07 -0.02 0.07 -0.04 1.80 1.74 2cujA8 ARG 101 HG2 -0.22 0.09 0.14 -0.04 1.67 1.64 2cujA8 ARG 101 HG3 -0.25 0.02 -0.02 -0.04 1.67 1.37 2cujA8 ARG 101 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.11 2cujA8 ARG 101 HD3 0.00 -0.00 -0.10 -0.04 3.22 3.08 2cujA8 GLU 102 H -0.27 0.36 -0.12 -0.55 8.60 8.02 2cujA8 GLU 102 HA -0.24 -0.01 0.37 -0.75 4.29 3.65 2cujA8 GLU 102 HB2 -0.11 0.04 0.23 -0.04 2.09 2.21 2cujA8 GLU 102 HB3 -0.23 -0.04 -0.00 -0.04 1.99 1.68 2cujA8 GLU 102 HG2 -0.94 0.03 0.13 -0.04 2.34 1.51 2cujA8 GLU 102 HG3 -1.14 -0.09 0.02 -0.04 2.34 1.09 2cujA8 GLY 103 H -0.14 0.21 -0.67 -0.55 8.43 7.28 2cujA8 GLY 103 HA2 -0.11 0.11 0.24 -0.51 4.01 3.74 2cujA8 GLY 103 HA3 -0.19 0.11 0.71 -0.51 4.01 4.13 2cujA8 TYR 104 H 0.00 0.48 0.13 -0.55 8.29 8.35 2cujA8 TYR 104 HA 0.02 0.17 0.66 -0.75 4.56 4.66 2cujA8 TYR 104 HB2 -0.00 -0.04 0.07 -0.04 3.06 3.04 2cujA8 TYR 104 HB3 0.03 -0.03 -0.05 -0.04 2.98 2.89 2cujA8 TYR 104 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.10 2cujA8 TYR 104 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 2cujA8 ILE 105 H 0.06 0.20 -0.03 -0.55 8.25 7.93 2cujA8 ILE 105 HA 0.11 0.25 0.69 -0.75 4.18 4.47 2cujA8 ILE 105 HB 0.12 -0.05 0.10 -0.04 1.89 2.02 2cujA8 ILE 105 HG12 0.02 -0.11 -0.34 -0.04 1.49 1.01 2cujA8 ILE 105 HG13 -0.09 0.04 -0.32 -0.04 1.21 0.79 2cujA8 ILE 105 HG23 0.13 0.08 -0.31 -0.04 0.93 0.78 2cujA8 ILE 105 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 2cujA8 THR 106 H 0.08 0.13 0.16 -0.55 8.28 8.10 2cujA8 THR 106 HA 0.01 0.22 0.92 -0.75 4.39 4.79 2cujA8 THR 106 HB 0.05 0.11 0.19 -0.04 4.32 4.62 2cujA8 THR 106 HG23 0.02 0.01 0.08 -0.04 1.22 1.28 2cujA8 LYS 107 H 0.03 0.20 0.15 -0.55 8.42 8.25 2cujA8 LYS 107 HA 0.16 0.06 0.66 -0.75 4.32 4.44 2cujA8 LYS 107 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 2cujA8 LYS 107 HB3 0.04 0.05 0.12 -0.04 1.79 1.96 2cujA8 LYS 107 HG2 0.06 0.03 -0.01 -0.04 1.46 1.49 2cujA8 LYS 107 HG3 0.10 -0.10 -0.05 -0.04 1.46 1.38 2cujA8 LYS 107 HD2 0.18 -0.02 0.01 -0.04 1.69 1.82 2cujA8 LYS 107 HD3 0.03 0.06 -0.01 -0.04 1.68 1.72 2cujA8 LYS 107 HE2 0.10 -0.04 -0.01 -0.04 2.99 3.01 2cujA8 LYS 107 HE3 0.15 -0.03 -0.00 -0.04 2.99 3.06 2cujA8 ALA 108 H 0.15 0.22 -0.06 -0.55 8.40 8.16 2cujA8 ALA 108 HA 0.05 0.21 0.19 -0.75 4.34 4.04 2cujA8 ALA 108 HB3 0.04 0.04 -0.47 -0.04 1.41 0.98