============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 5 0.840 24.617 -21.442 -2.385 -99.200 -91.000 PHE 14 1.000 16.107 -9.090 11.758 -99.200 -91.000 TYR 20 0.840 8.561 -7.806 7.639 -99.200 -91.000 PHE 30 1.000 15.531 0.115 1.374 -99.200 -91.000 TYR 37 0.840 14.322 -6.647 3.181 -99.200 -91.000 HIS 82 0.900 8.742 10.388 -12.250 -99.200 -91.000 TYR 88 0.840 14.467 -3.104 -2.401 -99.200 -91.000 HIS 94 0.900 13.994 -16.746 5.489 -99.200 -91.000 HIS 95 0.900 22.777 -20.870 8.221 -99.200 -91.000 HIS 96 0.900 15.474 -21.098 14.048 -99.200 -91.000 HIS 97 0.900 23.126 -18.531 16.134 -99.200 -91.000 HIS 98 0.900 20.694 -25.340 16.186 -99.200 -91.000 HIS 99 0.900 24.609 -21.511 22.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA8 MET 1 HA -0.03 -0.01 0.21 -0.75 4.52 3.94 2nocA8 MET 1 HB2 -0.02 0.01 0.05 -0.04 2.15 2.15 2nocA8 MET 1 HB3 -0.02 -0.10 0.10 -0.04 2.03 1.96 2nocA8 MET 1 HG2 -0.02 -0.00 -0.02 -0.04 2.63 2.54 2nocA8 MET 1 HG3 -0.03 0.01 -0.23 -0.04 2.56 2.27 2nocA8 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2nocA8 LYS 2 H -0.03 0.16 0.01 -0.55 8.42 8.00 2nocA8 LYS 2 HA -0.08 0.14 0.66 -0.75 4.32 4.30 2nocA8 LYS 2 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 2nocA8 LYS 2 HB3 -0.04 -0.00 0.05 -0.04 1.79 1.76 2nocA8 LYS 2 HG2 -0.02 -0.00 0.11 -0.04 1.46 1.50 2nocA8 LYS 2 HG3 -0.03 0.01 0.19 -0.04 1.46 1.59 2nocA8 LYS 2 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 2nocA8 LYS 2 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.66 2nocA8 LYS 2 HE2 -0.01 0.00 0.03 -0.04 2.99 2.98 2nocA8 LYS 2 HE3 -0.01 -0.00 0.05 -0.04 2.99 2.98 2nocA8 THR 3 H -0.09 0.50 -0.09 -0.55 8.28 8.05 2nocA8 THR 3 HA -0.10 0.02 0.61 -0.75 4.39 4.17 2nocA8 THR 3 HB -0.04 0.04 -0.04 -0.04 4.32 4.24 2nocA8 THR 3 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 2nocA8 GLY 4 H -0.19 0.09 -0.01 -0.55 8.43 7.78 2nocA8 GLY 4 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 2nocA8 GLY 4 HA3 -0.11 0.17 0.63 -0.51 4.01 4.20 2nocA8 TYR 5 H 0.03 0.15 0.10 -0.55 8.29 8.01 2nocA8 TYR 5 HA -0.01 0.22 0.93 -0.75 4.56 4.94 2nocA8 TYR 5 HB2 -0.03 -0.04 0.16 -0.04 3.06 3.12 2nocA8 TYR 5 HB3 -0.02 0.03 -0.01 -0.04 2.98 2.94 2nocA8 TYR 5 HD2 -0.02 0.01 0.03 -0.04 7.15 7.13 2nocA8 TYR 5 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 2nocA8 LYS 6 H 0.12 0.28 -0.00 -0.55 8.42 8.26 2nocA8 LYS 6 HA 0.07 0.17 0.99 -0.75 4.32 4.80 2nocA8 LYS 6 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 2nocA8 LYS 6 HB3 0.04 0.03 -0.08 -0.04 1.79 1.74 2nocA8 LYS 6 HG2 0.03 0.03 -0.02 -0.04 1.46 1.45 2nocA8 LYS 6 HG3 0.05 -0.00 0.08 -0.04 1.46 1.54 2nocA8 LYS 6 HD2 0.04 -0.00 0.10 -0.04 1.69 1.78 2nocA8 LYS 6 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2nocA8 LYS 6 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2nocA8 LYS 6 HE3 0.03 0.02 0.05 -0.04 2.99 3.05 2nocA8 VAL 7 H 0.07 0.24 -0.09 -0.55 8.24 7.91 2nocA8 VAL 7 HA 0.04 0.00 0.37 -0.75 4.13 3.79 2nocA8 VAL 7 HB 0.03 0.21 0.17 -0.04 2.12 2.49 2nocA8 VAL 7 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 2nocA8 VAL 7 HG23 0.02 0.00 -0.05 -0.04 0.95 0.87 2nocA8 MET 8 H 0.04 0.13 0.13 -0.55 8.47 8.22 2nocA8 MET 8 HA 0.06 0.26 0.88 -0.75 4.52 4.97 2nocA8 MET 8 HB2 0.03 0.05 0.12 -0.04 2.15 2.30 2nocA8 MET 8 HB3 0.07 -0.00 -0.02 -0.04 2.03 2.04 2nocA8 MET 8 HG2 0.02 0.04 -0.11 -0.04 2.63 2.53 2nocA8 MET 8 HG3 0.03 0.03 -0.02 -0.04 2.56 2.56 2nocA8 MET 8 HE3 0.05 0.02 -0.05 -0.04 2.10 2.08 2nocA8 LEU 9 H 0.02 0.03 0.08 -0.55 8.37 7.96 2nocA8 LEU 9 HA -0.01 0.26 0.88 -0.75 4.35 4.72 2nocA8 LEU 9 HB2 0.00 -0.04 0.06 -0.04 1.64 1.63 2nocA8 LEU 9 HB3 -0.00 0.04 0.04 -0.04 1.64 1.68 2nocA8 LEU 9 HG 0.01 -0.11 -0.32 -0.04 1.64 1.17 2nocA8 LEU 9 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 2nocA8 LEU 9 HD23 -0.00 0.08 0.05 -0.04 0.89 0.97 2nocA8 GLY 10 H -0.02 0.25 0.06 -0.55 8.43 8.18 2nocA8 GLY 10 HA2 -0.02 0.01 0.36 -0.51 4.01 3.86 2nocA8 GLY 10 HA3 -0.01 0.15 0.70 -0.51 4.01 4.34 2nocA8 ALA 11 H -0.01 0.06 -0.64 -0.55 8.40 7.27 2nocA8 ALA 11 HA -0.02 0.15 0.49 -0.75 4.34 4.20 2nocA8 ALA 11 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.31 2nocA8 LEU 12 H -0.02 0.08 -0.00 -0.55 8.37 7.87 2nocA8 LEU 12 HA -0.04 -0.03 0.31 -0.75 4.35 3.84 2nocA8 LEU 12 HB2 -0.05 -0.05 -0.30 -0.04 1.64 1.20 2nocA8 LEU 12 HB3 -0.08 0.20 0.14 -0.04 1.64 1.85 2nocA8 LEU 12 HG -0.10 0.03 -0.05 -0.04 1.64 1.47 2nocA8 LEU 12 HD13 -0.10 -0.03 -0.39 -0.04 0.93 0.37 2nocA8 LEU 12 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.70 2nocA8 ALA 13 H -0.05 0.07 0.09 -0.55 8.40 7.97 2nocA8 ALA 13 HA 0.03 0.23 0.82 -0.75 4.34 4.66 2nocA8 ALA 13 HB3 0.10 -0.00 0.08 -0.04 1.41 1.54 2nocA8 PHE 14 H -0.12 0.14 0.13 -0.55 8.34 7.94 2nocA8 PHE 14 HA -0.06 0.10 0.32 -0.75 4.62 4.23 2nocA8 PHE 14 HB2 -0.03 0.00 -0.00 -0.04 3.15 3.08 2nocA8 PHE 14 HB3 -0.04 0.18 -0.01 -0.04 3.06 3.14 2nocA8 PHE 14 HD2 -0.03 -0.01 -0.29 -0.04 7.28 6.91 2nocA8 PHE 14 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.24 2nocA8 PHE 14 HZ -0.05 -0.00 -0.05 -0.04 7.32 7.17 2nocA8 VAL 15 H 0.03 0.16 0.06 -0.55 8.24 7.95 2nocA8 VAL 15 HA -0.07 0.19 0.43 -0.75 4.13 3.92 2nocA8 VAL 15 HB -0.11 -0.02 0.19 -0.04 2.12 2.14 2nocA8 VAL 15 HG13 -0.09 0.00 -0.25 -0.04 0.97 0.59 2nocA8 VAL 15 HG23 -0.09 0.03 0.13 -0.04 0.95 0.98 2nocA8 VAL 16 H -0.24 0.31 0.32 -0.55 8.24 8.08 2nocA8 VAL 16 HA -0.02 0.04 0.58 -0.75 4.13 3.97 2nocA8 VAL 16 HB -0.29 0.04 0.24 -0.04 2.12 2.08 2nocA8 VAL 16 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 2nocA8 VAL 16 HG23 -0.60 0.05 0.07 -0.04 0.95 0.43 2nocA8 THR 17 H 0.02 0.25 0.11 -0.55 8.28 8.11 2nocA8 THR 17 HA -0.04 0.14 0.75 -0.75 4.39 4.49 2nocA8 THR 17 HB 0.06 -0.01 0.22 -0.04 4.32 4.55 2nocA8 THR 17 HG23 0.06 -0.01 0.00 -0.04 1.22 1.23 2nocA8 ASN 18 H -0.13 0.55 -0.20 -0.55 8.53 8.20 2nocA8 ASN 18 HA 0.01 0.01 0.32 -0.75 4.76 4.34 2nocA8 ASN 18 HB2 0.04 0.30 -0.02 -0.04 2.88 3.16 2nocA8 ASN 18 HB3 0.12 0.00 -0.14 -0.04 2.79 2.73 2nocA8 ASN 18 HD21 -0.00 0.06 0.03 -0.04 7.03 7.08 2nocA8 ASN 18 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.68 2nocA8 VAL 19 H 0.03 0.14 0.10 -0.55 8.24 7.96 2nocA8 VAL 19 HA 0.06 0.18 0.66 -0.75 4.13 4.27 2nocA8 VAL 19 HB 0.05 0.09 0.07 -0.04 2.12 2.29 2nocA8 VAL 19 HG13 0.05 -0.00 0.02 -0.04 0.97 1.00 2nocA8 VAL 19 HG23 0.03 0.00 -0.13 -0.04 0.95 0.81 2nocA8 TYR 20 H 0.07 -0.12 -0.27 -0.55 8.29 7.42 2nocA8 TYR 20 HA 0.01 -0.09 0.29 -0.75 4.56 4.02 2nocA8 TYR 20 HB2 -0.00 0.03 -0.47 -0.04 3.06 2.58 2nocA8 TYR 20 HB3 -0.01 0.06 0.12 -0.04 2.98 3.10 2nocA8 TYR 20 HD2 0.04 0.04 -0.15 -0.04 7.15 7.05 2nocA8 TYR 20 HE2 0.10 -0.03 -0.07 -0.04 6.85 6.82 2nocA8 ALA 21 H -0.24 0.01 0.10 -0.55 8.40 7.72 2nocA8 ALA 21 HA -0.00 0.18 0.70 -0.75 4.34 4.46 2nocA8 ALA 21 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.35 2nocA8 ALA 22 H 0.02 0.06 0.19 -0.55 8.40 8.11 2nocA8 ALA 22 HA 0.10 0.16 0.08 -0.75 4.34 3.93 2nocA8 ALA 22 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 2nocA8 GLU 23 H 0.18 0.65 0.38 -0.55 8.60 9.27 2nocA8 GLU 23 HA 0.07 0.07 0.77 -0.75 4.29 4.44 2nocA8 GLU 23 HB2 0.03 0.14 -0.09 -0.04 2.09 2.12 2nocA8 GLU 23 HB3 0.39 -0.02 0.01 -0.04 1.99 2.33 2nocA8 GLU 23 HG2 0.12 0.07 -0.00 -0.04 2.34 2.49 2nocA8 GLU 23 HG3 0.05 -0.02 0.10 -0.04 2.34 2.43 2nocA8 ILE 24 H 0.07 0.15 0.15 -0.55 8.25 8.07 2nocA8 ILE 24 HA 0.07 0.18 0.93 -0.75 4.18 4.61 2nocA8 ILE 24 HB 0.03 -0.03 0.14 -0.04 1.89 2.00 2nocA8 ILE 24 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 2nocA8 ILE 24 HG13 0.02 -0.01 0.01 -0.04 1.21 1.18 2nocA8 ILE 24 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 2nocA8 ILE 24 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 2nocA8 MET 25 H 0.08 0.21 0.19 -0.55 8.47 8.40 2nocA8 MET 25 HA 0.09 0.15 0.80 -0.75 4.52 4.80 2nocA8 MET 25 HB2 0.17 0.02 0.01 -0.04 2.15 2.31 2nocA8 MET 25 HB3 0.12 -0.07 -0.05 -0.04 2.03 1.98 2nocA8 MET 25 HG2 0.19 0.05 -0.23 -0.04 2.63 2.59 2nocA8 MET 25 HG3 0.19 0.03 -0.13 -0.04 2.56 2.60 2nocA8 MET 25 HE3 0.16 0.02 -0.08 -0.04 2.10 2.15 2nocA8 LYS 26 H 0.05 0.12 0.14 -0.55 8.42 8.17 2nocA8 LYS 26 HA 0.02 0.19 0.57 -0.75 4.32 4.34 2nocA8 LYS 26 HB2 0.02 -0.22 0.12 -0.04 1.87 1.76 2nocA8 LYS 26 HB3 0.02 -0.00 0.16 -0.04 1.79 1.92 2nocA8 LYS 26 HG2 0.02 0.09 0.06 -0.04 1.46 1.59 2nocA8 LYS 26 HG3 0.03 0.03 0.12 -0.04 1.46 1.60 2nocA8 LYS 26 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 2nocA8 LYS 26 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 2nocA8 LYS 26 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 2nocA8 LYS 26 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 2nocA8 LYS 27 H 0.02 0.20 0.18 -0.55 8.42 8.27 2nocA8 LYS 27 HA 0.07 0.16 0.31 -0.75 4.32 4.10 2nocA8 LYS 27 HB2 0.01 0.06 0.14 -0.04 1.87 2.03 2nocA8 LYS 27 HB3 0.02 -0.02 0.09 -0.04 1.79 1.85 2nocA8 LYS 27 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 2nocA8 LYS 27 HG3 0.06 0.01 -0.06 -0.04 1.46 1.43 2nocA8 LYS 27 HD2 0.07 0.03 0.01 -0.04 1.69 1.76 2nocA8 LYS 27 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 2nocA8 LYS 27 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2nocA8 LYS 27 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.86 2nocA8 THR 28 H 0.03 0.03 -0.17 -0.55 8.28 7.62 2nocA8 THR 28 HA 0.01 0.19 0.53 -0.75 4.39 4.37 2nocA8 THR 28 HB -0.01 0.09 -0.04 -0.04 4.32 4.32 2nocA8 THR 28 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2nocA8 ASP 29 H 0.02 0.01 -0.14 -0.55 8.40 7.74 2nocA8 ASP 29 HA -0.04 0.11 0.39 -0.75 4.63 4.35 2nocA8 ASP 29 HB2 0.03 -0.10 0.12 -0.04 2.71 2.72 2nocA8 ASP 29 HB3 0.01 0.08 -0.02 -0.04 2.70 2.73 2nocA8 PHE 30 H 0.13 0.65 -0.38 -0.55 8.34 8.19 2nocA8 PHE 30 HA -0.15 0.02 0.30 -0.75 4.62 4.03 2nocA8 PHE 30 HB2 -0.05 0.02 -0.09 -0.04 3.15 2.99 2nocA8 PHE 30 HB3 -0.07 0.10 0.04 -0.04 3.06 3.09 2nocA8 PHE 30 HD2 -0.09 0.02 -0.09 -0.04 7.28 7.07 2nocA8 PHE 30 HE2 -0.45 0.01 -0.12 -0.04 7.38 6.77 2nocA8 PHE 30 HZ -0.53 0.01 -0.11 -0.04 7.32 6.65 2nocA8 ASP 31 H -0.02 0.33 -0.36 -0.55 8.40 7.80 2nocA8 ASP 31 HA -0.43 0.05 0.38 -0.75 4.63 3.87 2nocA8 ASP 31 HB2 -0.05 0.01 0.13 -0.04 2.71 2.76 2nocA8 ASP 31 HB3 -0.06 0.14 0.18 -0.04 2.70 2.91 2nocA8 LYS 32 H -0.15 0.29 -0.37 -0.55 8.42 7.63 2nocA8 LYS 32 HA -0.13 0.11 0.53 -0.75 4.32 4.08 2nocA8 LYS 32 HB2 -0.08 0.01 0.15 -0.04 1.87 1.91 2nocA8 LYS 32 HB3 -0.07 -0.01 -0.01 -0.04 1.79 1.67 2nocA8 LYS 32 HG2 -0.05 -0.05 -0.03 -0.04 1.46 1.29 2nocA8 LYS 32 HG3 -0.06 0.02 0.01 -0.04 1.46 1.38 2nocA8 LYS 32 HD2 -0.08 -0.11 -0.27 -0.04 1.69 1.19 2nocA8 LYS 32 HD3 -0.05 0.13 -0.05 -0.04 1.68 1.67 2nocA8 LYS 32 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.83 2nocA8 LYS 32 HE3 -0.05 0.03 -0.05 -0.04 2.99 2.87 2nocA8 VAL 33 H -0.27 0.63 -0.03 -0.55 8.24 8.02 2nocA8 VAL 33 HA -0.26 0.09 0.65 -0.75 4.13 3.86 2nocA8 VAL 33 HB -0.70 -0.01 0.00 -0.04 2.12 1.37 2nocA8 VAL 33 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.89 2nocA8 VAL 33 HG23 -0.48 0.04 -0.08 -0.04 0.95 0.39 2nocA8 ALA 34 H -0.60 0.45 -0.27 -0.55 8.40 7.43 2nocA8 ALA 34 HA -0.58 -0.02 0.27 -0.75 4.34 3.25 2nocA8 ALA 34 HB3 -0.68 0.05 0.03 -0.04 1.41 0.77 2nocA8 SER 35 H -0.28 0.18 -0.72 -0.55 8.46 7.09 2nocA8 SER 35 HA -0.10 0.05 0.41 -0.75 4.49 4.10 2nocA8 SER 35 HB2 -0.11 0.02 0.08 -0.04 3.95 3.90 2nocA8 SER 35 HB3 -0.12 0.14 0.08 -0.04 3.93 3.98 2nocA8 GLU 36 H -0.18 0.38 -0.25 -0.55 8.60 8.00 2nocA8 GLU 36 HA 0.00 0.11 0.66 -0.75 4.29 4.31 2nocA8 GLU 36 HB2 -0.00 0.05 0.19 -0.04 2.09 2.29 2nocA8 GLU 36 HB3 -0.01 0.00 0.26 -0.04 1.99 2.20 2nocA8 GLU 36 HG2 -0.07 -0.05 -0.02 -0.04 2.34 2.16 2nocA8 GLU 36 HG3 -0.12 0.07 0.10 -0.04 2.34 2.36 2nocA8 TYR 37 H 0.09 0.41 -0.61 -0.55 8.29 7.63 2nocA8 TYR 37 HA 0.01 0.24 0.96 -0.75 4.56 5.02 2nocA8 TYR 37 HB2 -0.09 0.05 0.05 -0.04 3.06 3.03 2nocA8 TYR 37 HB3 0.13 -0.12 0.01 -0.04 2.98 2.95 2nocA8 TYR 37 HD2 -0.06 0.03 -0.56 -0.04 7.15 6.51 2nocA8 TYR 37 HE2 -0.05 -0.04 -0.15 -0.04 6.85 6.56 2nocA8 THR 38 H 0.12 0.61 0.31 -0.55 8.28 8.77 2nocA8 THR 38 HA 0.12 0.09 0.65 -0.75 4.39 4.49 2nocA8 THR 38 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 2nocA8 THR 38 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 2nocA8 LYS 39 H 0.07 0.18 0.14 -0.55 8.42 8.25 2nocA8 LYS 39 HA -0.29 0.14 0.88 -0.75 4.32 4.30 2nocA8 LYS 39 HB2 -0.23 -0.00 0.07 -0.04 1.87 1.67 2nocA8 LYS 39 HB3 -0.07 0.00 0.17 -0.04 1.79 1.84 2nocA8 LYS 39 HG2 -0.21 -0.12 -0.14 -0.04 1.46 0.94 2nocA8 LYS 39 HG3 -0.68 0.31 0.12 -0.04 1.46 1.17 2nocA8 LYS 39 HD2 -0.17 -0.05 -0.08 -0.04 1.69 1.35 2nocA8 LYS 39 HD3 -0.21 0.00 -0.05 -0.04 1.68 1.39 2nocA8 LYS 39 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2nocA8 LYS 39 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.83 2nocA8 ILE 40 H -0.15 0.29 0.26 -0.55 8.25 8.09 2nocA8 ILE 40 HA -0.05 0.14 0.65 -0.75 4.18 4.17 2nocA8 ILE 40 HB -0.04 0.01 0.11 -0.04 1.89 1.93 2nocA8 ILE 40 HG12 -0.08 -0.06 -0.03 -0.04 1.49 1.28 2nocA8 ILE 40 HG13 -0.06 0.00 -0.23 -0.04 1.21 0.88 2nocA8 ILE 40 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 2nocA8 ILE 40 HD13 -0.03 0.01 -0.19 -0.04 0.88 0.64 2nocA8 GLY 41 H -0.15 0.07 -0.04 -0.55 8.43 7.77 2nocA8 GLY 41 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.68 2nocA8 GLY 41 HA3 -0.05 0.25 0.84 -0.51 4.01 4.54 2nocA8 THR 42 H -0.04 0.15 0.19 -0.55 8.28 8.04 2nocA8 THR 42 HA -0.06 0.15 1.12 -0.75 4.39 4.85 2nocA8 THR 42 HB -0.02 0.00 0.04 -0.04 4.32 4.29 2nocA8 THR 42 HG23 -0.02 0.02 0.00 -0.04 1.22 1.18 2nocA8 ILE 43 H -0.03 0.70 0.43 -0.55 8.25 8.80 2nocA8 ILE 43 HA -0.02 0.22 0.87 -0.75 4.18 4.49 2nocA8 ILE 43 HB -0.02 -0.01 0.08 -0.04 1.89 1.89 2nocA8 ILE 43 HG12 -0.02 0.20 0.11 -0.04 1.49 1.73 2nocA8 ILE 43 HG13 -0.03 -0.13 -0.21 -0.04 1.21 0.79 2nocA8 ILE 43 HG23 -0.02 0.02 -0.21 -0.04 0.93 0.68 2nocA8 ILE 43 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.72 2nocA8 SER 44 H -0.03 0.30 0.17 -0.55 8.46 8.36 2nocA8 SER 44 HA -0.07 -0.01 0.38 -0.75 4.49 4.04 2nocA8 SER 44 HB2 -0.07 0.07 0.05 -0.04 3.95 3.96 2nocA8 SER 44 HB3 -0.08 0.04 0.03 -0.04 3.93 3.88 2nocA8 THR 45 H -0.08 0.70 0.19 -0.55 8.28 8.54 2nocA8 THR 45 HA -0.01 0.16 0.66 -0.75 4.39 4.45 2nocA8 THR 45 HB -0.00 0.01 -0.08 -0.04 4.32 4.21 2nocA8 THR 45 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 2nocA8 THR 46 H 0.02 0.26 0.11 -0.55 8.28 8.11 2nocA8 THR 46 HA 0.06 0.22 0.75 -0.75 4.39 4.66 2nocA8 THR 46 HB 0.05 -0.00 0.06 -0.04 4.32 4.38 2nocA8 THR 46 HG23 0.07 0.00 -0.00 -0.04 1.22 1.25 2nocA8 GLY 47 H 0.03 0.25 0.13 -0.55 8.43 8.30 2nocA8 GLY 47 HA2 0.02 0.04 0.31 -0.51 4.01 3.86 2nocA8 GLY 47 HA3 0.01 0.15 0.94 -0.51 4.01 4.61 2nocA8 GLU 48 H 0.01 0.24 0.10 -0.55 8.60 8.41 2nocA8 GLU 48 HA 0.01 0.26 0.93 -0.75 4.29 4.74 2nocA8 GLU 48 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2nocA8 GLU 48 HB3 0.01 0.02 -0.06 -0.04 1.99 1.91 2nocA8 GLU 48 HG2 0.01 -0.06 0.12 -0.04 2.34 2.36 2nocA8 GLU 48 HG3 0.00 0.01 0.11 -0.04 2.34 2.43 2nocA8 MET 49 H 0.01 0.77 0.31 -0.55 8.47 9.01 2nocA8 MET 49 HA 0.00 0.14 0.78 -0.75 4.52 4.69 2nocA8 MET 49 HB2 0.00 0.03 -0.15 -0.04 2.15 1.99 2nocA8 MET 49 HB3 0.00 -0.06 0.07 -0.04 2.03 2.00 2nocA8 MET 49 HG2 0.01 0.06 -0.76 -0.04 2.63 1.90 2nocA8 MET 49 HG3 0.00 -0.05 -0.25 -0.04 2.56 2.22 2nocA8 MET 49 HE3 0.00 0.02 0.08 -0.04 2.10 2.16 2nocA8 SER 50 H 0.00 0.10 0.13 -0.55 8.46 8.15 2nocA8 SER 50 HA 0.00 0.33 0.91 -0.75 4.49 4.97 2nocA8 SER 50 HB2 0.00 -0.15 0.10 -0.04 3.95 3.87 2nocA8 SER 50 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 2nocA8 PRO 51 HA 0.00 0.12 0.17 -0.51 4.44 4.22 2nocA8 PRO 51 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 2nocA8 PRO 51 HB3 0.00 0.11 -0.00 -0.04 2.02 2.09 2nocA8 PRO 51 HG2 0.00 -0.07 0.12 -0.04 2.03 2.04 2nocA8 PRO 51 HG3 0.00 0.12 0.08 -0.04 2.03 2.18 2nocA8 PRO 51 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2nocA8 PRO 51 HD3 0.00 0.29 0.03 -0.04 3.65 3.93 2nocA8 LEU 52 H 0.00 0.18 -0.04 -0.55 8.37 7.96 2nocA8 LEU 52 HA -0.00 0.14 0.45 -0.75 4.35 4.19 2nocA8 LEU 52 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2nocA8 LEU 52 HB3 -0.00 0.05 0.00 -0.04 1.64 1.65 2nocA8 LEU 52 HG -0.00 0.03 -0.00 -0.04 1.64 1.63 2nocA8 LEU 52 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2nocA8 LEU 52 HD23 0.00 0.02 -0.00 -0.04 0.89 0.87 2nocA8 ASP 53 H -0.00 0.05 -0.36 -0.55 8.40 7.54 2nocA8 ASP 53 HA -0.00 0.12 0.40 -0.75 4.63 4.39 2nocA8 ASP 53 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 2nocA8 ASP 53 HB3 -0.00 0.06 0.03 -0.04 2.70 2.75 2nocA8 ALA 54 H -0.00 0.67 -0.17 -0.55 8.40 8.36 2nocA8 ALA 54 HA -0.00 0.07 0.52 -0.75 4.34 4.18 2nocA8 ALA 54 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 2nocA8 ARG 55 H -0.00 0.38 -0.29 -0.55 8.46 7.99 2nocA8 ARG 55 HA -0.01 0.01 0.42 -0.75 4.34 4.01 2nocA8 ARG 55 HB2 -0.00 0.16 0.20 -0.04 1.90 2.22 2nocA8 ARG 55 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.73 2nocA8 ARG 55 HG2 -0.01 -0.05 0.00 -0.04 1.67 1.57 2nocA8 ARG 55 HG3 -0.01 0.18 0.07 -0.04 1.67 1.87 2nocA8 ARG 55 HD2 -0.00 -0.01 -0.10 -0.04 3.22 3.07 2nocA8 ARG 55 HD3 -0.00 -0.08 -0.09 -0.04 3.22 3.01 2nocA8 GLU 56 H -0.00 0.53 -0.23 -0.55 8.60 8.35 2nocA8 GLU 56 HA -0.00 0.01 0.39 -0.75 4.29 3.94 2nocA8 GLU 56 HB2 -0.00 0.17 0.19 -0.04 2.09 2.41 2nocA8 GLU 56 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 2nocA8 GLU 56 HG2 -0.00 0.12 0.04 -0.04 2.34 2.47 2nocA8 GLU 56 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 2nocA8 ASP 57 H -0.00 0.35 -0.36 -0.55 8.40 7.84 2nocA8 ASP 57 HA -0.00 0.04 0.34 -0.75 4.63 4.26 2nocA8 ASP 57 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 2nocA8 ASP 57 HB3 -0.01 0.10 0.16 -0.04 2.70 2.91 2nocA8 LEU 58 H -0.01 0.48 -0.26 -0.55 8.37 8.04 2nocA8 LEU 58 HA -0.01 0.06 0.34 -0.75 4.35 3.99 2nocA8 LEU 58 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 2nocA8 LEU 58 HB3 -0.01 -0.05 -0.12 -0.04 1.64 1.42 2nocA8 LEU 58 HG -0.01 0.20 -0.08 -0.04 1.64 1.71 2nocA8 LEU 58 HD13 -0.03 -0.04 -0.25 -0.04 0.93 0.57 2nocA8 LEU 58 HD23 -0.02 -0.01 -0.30 -0.04 0.89 0.51 2nocA8 ILE 59 H -0.00 0.82 -0.03 -0.55 8.25 8.49 2nocA8 ILE 59 HA 0.00 0.01 0.26 -0.75 4.18 3.70 2nocA8 ILE 59 HB 0.00 0.05 0.06 -0.04 1.89 1.96 2nocA8 ILE 59 HG12 0.00 -0.06 -0.06 -0.04 1.49 1.33 2nocA8 ILE 59 HG13 -0.00 0.03 0.06 -0.04 1.21 1.25 2nocA8 ILE 59 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 2nocA8 ILE 59 HD13 0.00 -0.03 -0.13 -0.04 0.88 0.68 2nocA8 LYS 60 H -0.00 0.64 -0.13 -0.55 8.42 8.37 2nocA8 LYS 60 HA 0.00 0.04 0.43 -0.75 4.32 4.03 2nocA8 LYS 60 HB2 -0.00 0.16 0.12 -0.04 1.87 2.10 2nocA8 LYS 60 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 2nocA8 LYS 60 HG2 -0.00 0.02 0.10 -0.04 1.46 1.54 2nocA8 LYS 60 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 2nocA8 LYS 60 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2nocA8 LYS 60 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.56 2nocA8 LYS 60 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2nocA8 LYS 60 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 2nocA8 LYS 61 H -0.00 0.37 -0.34 -0.55 8.42 7.89 2nocA8 LYS 61 HA -0.00 0.04 0.48 -0.75 4.32 4.09 2nocA8 LYS 61 HB2 -0.01 0.55 0.25 -0.04 1.87 2.63 2nocA8 LYS 61 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 2nocA8 LYS 61 HG2 -0.01 -0.01 0.00 -0.04 1.46 1.40 2nocA8 LYS 61 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.42 2nocA8 LYS 61 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 2nocA8 LYS 61 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 2nocA8 LYS 61 HE2 -0.01 0.12 -0.05 -0.04 2.99 3.01 2nocA8 LYS 61 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2nocA8 ALA 62 H -0.00 0.63 -0.11 -0.55 8.40 8.37 2nocA8 ALA 62 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2nocA8 ALA 62 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 2nocA8 ASP 63 H 0.00 0.56 -0.24 -0.55 8.40 8.17 2nocA8 ASP 63 HA 0.01 -0.02 0.52 -0.75 4.63 4.38 2nocA8 ASP 63 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 2nocA8 ASP 63 HB3 0.00 0.13 0.19 -0.04 2.70 2.98 2nocA8 GLU 64 H -0.00 0.47 -0.21 -0.55 8.60 8.32 2nocA8 GLU 64 HA -0.00 -0.01 0.40 -0.75 4.29 3.93 2nocA8 GLU 64 HB2 -0.00 0.04 0.26 -0.04 2.09 2.34 2nocA8 GLU 64 HB3 -0.00 -0.05 0.00 -0.04 1.99 1.91 2nocA8 GLU 64 HG2 -0.00 -0.05 0.04 -0.04 2.34 2.29 2nocA8 GLU 64 HG3 -0.00 0.24 0.06 -0.04 2.34 2.60 2nocA8 LYS 65 H -0.00 0.56 -0.21 -0.55 8.42 8.21 2nocA8 LYS 65 HA -0.01 0.02 0.51 -0.75 4.32 4.09 2nocA8 LYS 65 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 2nocA8 LYS 65 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.76 2nocA8 LYS 65 HG2 -0.02 0.05 -0.13 -0.04 1.46 1.33 2nocA8 LYS 65 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 2nocA8 LYS 65 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 2nocA8 LYS 65 HD3 -0.02 -0.04 -0.14 -0.04 1.68 1.43 2nocA8 LYS 65 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.88 2nocA8 LYS 65 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2nocA8 GLY 66 H -0.00 0.25 -0.45 -0.55 8.43 7.69 2nocA8 GLY 66 HA2 0.01 0.03 0.35 -0.51 4.01 3.88 2nocA8 GLY 66 HA3 0.00 0.08 0.59 -0.51 4.01 4.18 2nocA8 ALA 67 H 0.01 0.17 0.16 -0.55 8.40 8.20 2nocA8 ALA 67 HA -0.00 0.19 0.83 -0.75 4.34 4.60 2nocA8 ALA 67 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.31 2nocA8 ASP 68 H -0.01 0.51 0.47 -0.55 8.40 8.82 2nocA8 ASP 68 HA 0.14 0.26 0.59 -0.75 4.63 4.87 2nocA8 ASP 68 HB2 0.23 0.06 0.09 -0.04 2.71 3.05 2nocA8 ASP 68 HB3 -0.03 -0.06 0.24 -0.04 2.70 2.80 2nocA8 VAL 69 H 0.03 0.38 0.20 -0.55 8.24 8.31 2nocA8 VAL 69 HA 0.18 0.36 1.01 -0.75 4.13 4.93 2nocA8 VAL 69 HB 0.32 -0.05 -0.01 -0.04 2.12 2.33 2nocA8 VAL 69 HG13 0.25 -0.02 -0.12 -0.04 0.97 1.05 2nocA8 VAL 69 HG23 0.25 0.01 -0.22 -0.04 0.95 0.95 2nocA8 VAL 70 H 0.11 0.44 0.18 -0.55 8.24 8.41 2nocA8 VAL 70 HA 0.09 0.17 0.93 -0.75 4.13 4.57 2nocA8 VAL 70 HB 0.04 -0.02 -0.09 -0.04 2.12 2.00 2nocA8 VAL 70 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.66 2nocA8 VAL 70 HG23 0.04 0.02 -0.28 -0.04 0.95 0.69 2nocA8 VAL 71 H 0.04 0.44 0.07 -0.55 8.24 8.24 2nocA8 VAL 71 HA -0.10 0.15 0.96 -0.75 4.13 4.39 2nocA8 VAL 71 HB -0.07 -0.00 0.24 -0.04 2.12 2.25 2nocA8 VAL 71 HG13 -0.25 -0.01 -0.15 -0.04 0.97 0.52 2nocA8 VAL 71 HG23 -0.59 0.02 -0.17 -0.04 0.95 0.17 2nocA8 LEU 72 H -0.05 0.23 0.04 -0.55 8.37 8.05 2nocA8 LEU 72 HA -0.03 0.10 0.79 -0.75 4.35 4.45 2nocA8 LEU 72 HB2 -0.02 0.04 0.23 -0.04 1.64 1.84 2nocA8 LEU 72 HB3 -0.02 0.00 0.11 -0.04 1.64 1.69 2nocA8 LEU 72 HG -0.01 -0.00 -0.07 -0.04 1.64 1.52 2nocA8 LEU 72 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 2nocA8 LEU 72 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 2nocA8 THR 73 H -0.03 0.29 0.25 -0.55 8.28 8.24 2nocA8 THR 73 HA -0.03 0.16 0.67 -0.75 4.39 4.44 2nocA8 THR 73 HB -0.02 0.01 -0.00 -0.04 4.32 4.26 2nocA8 THR 73 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.12 2nocA8 SER 74 H -0.04 0.05 -0.14 -0.55 8.46 7.78 2nocA8 SER 74 HA -0.07 0.02 0.50 -0.75 4.49 4.18 2nocA8 SER 74 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.90 2nocA8 SER 74 HB3 -0.03 0.00 -0.12 -0.04 3.93 3.74 2nocA8 GLY 75 H -0.02 0.57 0.19 -0.55 8.43 8.62 2nocA8 GLY 75 HA2 0.01 0.19 0.82 -0.51 4.01 4.52 2nocA8 GLY 75 HA3 0.04 0.01 0.42 -0.51 4.01 3.97 2nocA8 GLN 76 H 0.00 0.36 -0.16 -0.55 8.47 8.13 2nocA8 GLN 76 HA 0.00 0.02 0.21 -0.75 4.36 3.84 2nocA8 GLN 76 HB2 -0.00 -0.01 -0.08 -0.04 2.15 2.01 2nocA8 GLN 76 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 2nocA8 GLN 76 HG2 0.00 0.09 -0.22 -0.04 2.40 2.23 2nocA8 GLN 76 HG3 -0.00 -0.04 -0.13 -0.04 2.39 2.17 2nocA8 GLN 76 HE21 0.00 0.06 -0.01 -0.04 6.97 6.98 2nocA8 GLN 76 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2nocA8 THR 77 H 0.02 0.45 0.22 -0.55 8.28 8.42 2nocA8 THR 77 HA 0.01 0.11 0.66 -0.75 4.39 4.42 2nocA8 THR 77 HB 0.01 0.23 0.33 -0.04 4.32 4.85 2nocA8 THR 77 HG23 0.01 -0.02 0.01 -0.04 1.22 1.17 2nocA8 GLU 78 H 0.01 0.31 -0.11 -0.55 8.60 8.26 2nocA8 GLU 78 HA 0.00 0.02 0.25 -0.75 4.29 3.81 2nocA8 GLU 78 HB2 0.00 0.33 0.13 -0.04 2.09 2.51 2nocA8 GLU 78 HB3 0.01 -0.21 0.09 -0.04 1.99 1.83 2nocA8 GLU 78 HG2 0.00 0.00 -0.09 -0.04 2.34 2.21 2nocA8 GLU 78 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2nocA8 ASN 79 H 0.01 0.11 0.14 -0.55 8.53 8.24 2nocA8 ASN 79 HA 0.01 0.47 0.76 -0.75 4.76 5.24 2nocA8 ASN 79 HB2 0.00 -0.01 0.14 -0.04 2.88 2.97 2nocA8 ASN 79 HB3 0.01 -0.06 0.18 -0.04 2.79 2.87 2nocA8 ASN 79 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2nocA8 ASN 79 HD22 0.00 -0.01 0.00 -0.04 7.74 7.70 2nocA8 LYS 80 H 0.01 0.03 0.14 -0.55 8.42 8.04 2nocA8 LYS 80 HA 0.02 0.30 1.01 -0.75 4.32 4.89 2nocA8 LYS 80 HB2 0.01 0.07 0.10 -0.04 1.87 2.01 2nocA8 LYS 80 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 2nocA8 LYS 80 HG2 0.01 -0.13 0.18 -0.04 1.46 1.48 2nocA8 LYS 80 HG3 0.01 0.01 -0.07 -0.04 1.46 1.38 2nocA8 LYS 80 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2nocA8 LYS 80 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 2nocA8 LYS 80 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 2nocA8 LYS 80 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2nocA8 ILE 81 H 0.03 0.29 0.09 -0.55 8.25 8.11 2nocA8 ILE 81 HA 0.04 0.15 0.75 -0.75 4.18 4.36 2nocA8 ILE 81 HB 0.01 0.01 -0.26 -0.04 1.89 1.61 2nocA8 ILE 81 HG12 0.01 0.09 -0.38 -0.04 1.49 1.17 2nocA8 ILE 81 HG13 0.02 -0.06 -0.16 -0.04 1.21 0.97 2nocA8 ILE 81 HG23 0.01 -0.05 -0.32 -0.04 0.93 0.53 2nocA8 ILE 81 HD13 0.00 0.00 -0.28 -0.04 0.88 0.56 2nocA8 HIS 82 H 0.11 0.25 0.13 -0.55 8.41 8.35 2nocA8 HIS 82 HA 0.00 0.27 1.07 -0.75 4.63 5.21 2nocA8 HIS 82 HB2 0.00 -0.01 0.14 -0.04 3.26 3.36 2nocA8 HIS 82 HB3 0.00 -0.03 0.27 -0.04 3.20 3.40 2nocA8 HIS 82 HD2 0.00 0.02 0.08 -0.04 6.97 7.03 2nocA8 HIS 82 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 2nocA8 GLY 83 H -0.04 0.63 0.01 -0.55 8.43 8.49 2nocA8 GLY 83 HA2 -0.08 -0.06 0.53 -0.51 4.01 3.89 2nocA8 GLY 83 HA3 -0.06 0.02 0.23 -0.51 4.01 3.68 2nocA8 THR 84 H -0.09 0.15 0.23 -0.55 8.28 8.02 2nocA8 THR 84 HA -0.10 0.27 0.69 -0.75 4.39 4.50 2nocA8 THR 84 HB -0.09 -0.06 -0.19 -0.04 4.32 3.95 2nocA8 THR 84 HG23 -0.06 0.00 0.03 -0.04 1.22 1.16 2nocA8 ALA 85 H -0.04 0.79 0.31 -0.55 8.40 8.91 2nocA8 ALA 85 HA -0.03 0.01 0.79 -0.75 4.34 4.36 2nocA8 ALA 85 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.26 2nocA8 ASP 86 H 0.00 0.52 0.32 -0.55 8.40 8.69 2nocA8 ASP 86 HA -0.04 0.17 1.17 -0.75 4.63 5.17 2nocA8 ASP 86 HB2 0.12 0.08 0.01 -0.04 2.71 2.89 2nocA8 ASP 86 HB3 0.04 0.00 0.05 -0.04 2.70 2.75 2nocA8 ILE 87 H -0.10 0.39 0.32 -0.55 8.25 8.30 2nocA8 ILE 87 HA 0.13 0.15 1.07 -0.75 4.18 4.77 2nocA8 ILE 87 HB 0.01 0.09 0.08 -0.04 1.89 2.02 2nocA8 ILE 87 HG12 -0.06 0.07 0.13 -0.04 1.49 1.59 2nocA8 ILE 87 HG13 -0.08 -0.06 -0.06 -0.04 1.21 0.96 2nocA8 ILE 87 HG23 0.01 -0.05 -0.13 -0.04 0.93 0.73 2nocA8 ILE 87 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.68 2nocA8 TYR 88 H 0.19 0.74 0.43 -0.55 8.29 9.10 2nocA8 TYR 88 HA 0.03 0.15 1.02 -0.75 4.56 5.01 2nocA8 TYR 88 HB2 0.22 -0.04 -0.03 -0.04 3.06 3.17 2nocA8 TYR 88 HB3 0.10 0.04 -0.00 -0.04 2.98 3.08 2nocA8 TYR 88 HD2 0.19 0.00 -0.32 -0.04 7.15 6.98 2nocA8 TYR 88 HE2 0.15 -0.00 -0.15 -0.04 6.85 6.80 2nocA8 LYS 89 H 0.01 0.66 0.43 -0.55 8.42 8.97 2nocA8 LYS 89 HA -0.16 -0.04 1.01 -0.75 4.32 4.38 2nocA8 LYS 89 HB2 -0.04 0.05 0.16 -0.04 1.87 2.00 2nocA8 LYS 89 HB3 -0.05 0.17 0.15 -0.04 1.79 2.02 2nocA8 LYS 89 HG2 -0.03 -0.14 -0.12 -0.04 1.46 1.13 2nocA8 LYS 89 HG3 -0.02 0.08 0.07 -0.04 1.46 1.54 2nocA8 LYS 89 HD2 -0.03 -0.20 0.21 -0.04 1.69 1.62 2nocA8 LYS 89 HD3 -0.01 0.23 -0.31 -0.04 1.68 1.56 2nocA8 LYS 89 HE2 -0.01 0.03 0.10 -0.04 2.99 3.07 2nocA8 LYS 89 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2nocA8 LYS 90 H -0.16 0.17 0.22 -0.55 8.42 8.09 2nocA8 LYS 90 HA -0.11 0.15 0.76 -0.75 4.32 4.37 2nocA8 LYS 90 HB2 0.01 0.04 0.22 -0.04 1.87 2.10 2nocA8 LYS 90 HB3 0.21 0.19 0.04 -0.04 1.79 2.18 2nocA8 LYS 90 HG2 -0.01 0.04 0.07 -0.04 1.46 1.53 2nocA8 LYS 90 HG3 0.07 0.05 0.17 -0.04 1.46 1.70 2nocA8 LYS 90 HD2 -0.35 -0.08 -0.06 -0.04 1.69 1.15 2nocA8 LYS 90 HD3 -0.11 0.08 -0.05 -0.04 1.68 1.57 2nocA8 LYS 90 HE2 -0.15 -0.00 -0.05 -0.04 2.99 2.75 2nocA8 LYS 90 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 2nocA8 LYS 91 H 0.08 0.55 0.31 -0.55 8.42 8.80 2nocA8 LYS 91 HA -0.01 0.09 0.49 -0.75 4.32 4.13 2nocA8 LYS 91 HB2 -0.00 0.14 0.08 -0.04 1.87 2.04 2nocA8 LYS 91 HB3 -0.06 -0.32 0.13 -0.04 1.79 1.50 2nocA8 LYS 91 HG2 0.01 -0.04 -0.11 -0.04 1.46 1.27 2nocA8 LYS 91 HG3 0.06 0.05 -0.62 -0.04 1.46 0.92 2nocA8 LYS 91 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 2nocA8 LYS 91 HD3 -0.03 -0.14 0.05 -0.04 1.68 1.51 2nocA8 LYS 91 HE2 -0.02 -0.09 0.09 -0.04 2.99 2.92 2nocA8 LYS 91 HE3 -0.00 -0.09 0.05 -0.04 2.99 2.90 2nocA8 LEU 92 H -0.10 0.11 0.13 -0.55 8.37 7.97 2nocA8 LEU 92 HA -0.23 0.20 0.54 -0.75 4.35 4.10 2nocA8 LEU 92 HB2 -0.10 -0.00 0.09 -0.04 1.64 1.58 2nocA8 LEU 92 HB3 -0.08 0.05 0.08 -0.04 1.64 1.65 2nocA8 LEU 92 HG -0.14 -0.00 -0.16 -0.04 1.64 1.29 2nocA8 LEU 92 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 2nocA8 LEU 92 HD23 -0.08 -0.00 0.07 -0.04 0.89 0.84 2nocA8 GLU 93 H -0.18 0.01 -0.10 -0.55 8.60 7.79 2nocA8 GLU 93 HA -0.17 0.03 0.62 -0.75 4.29 4.01 2nocA8 GLU 93 HB2 -0.16 0.01 0.05 -0.04 2.09 1.95 2nocA8 GLU 93 HB3 -0.10 0.02 0.13 -0.04 1.99 2.00 2nocA8 GLU 93 HG2 -0.00 0.03 -0.32 -0.04 2.34 2.00 2nocA8 GLU 93 HG3 -0.05 -0.03 -0.08 -0.04 2.34 2.13 2nocA8 HIS 94 H -0.10 0.05 0.21 -0.55 8.41 8.04 2nocA8 HIS 94 HA -0.02 0.23 0.85 -0.75 4.63 4.93 2nocA8 HIS 94 HB2 0.05 -0.09 0.03 -0.04 3.26 3.21 2nocA8 HIS 94 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.12 2nocA8 HIS 94 HD2 -0.04 0.01 -0.04 -0.04 6.97 6.86 2nocA8 HIS 94 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.60 2nocA8 HIS 95 H 0.14 -0.01 0.13 -0.55 8.41 8.12 2nocA8 HIS 95 HA 0.07 0.00 0.35 -0.75 4.63 4.29 2nocA8 HIS 95 HB2 0.00 -0.07 -0.21 -0.04 3.26 2.95 2nocA8 HIS 95 HB3 0.03 0.11 -0.07 -0.04 3.20 3.23 2nocA8 HIS 95 HD2 0.06 0.04 -0.19 -0.04 6.97 6.84 2nocA8 HIS 95 HE1 0.02 0.02 -0.02 -0.04 7.75 7.72 2nocA8 HIS 96 H 0.30 0.05 0.03 -0.55 8.41 8.25 2nocA8 HIS 96 HA 0.12 0.05 0.27 -0.75 4.63 4.31 2nocA8 HIS 96 HB2 0.11 -0.02 0.05 -0.04 3.26 3.36 2nocA8 HIS 96 HB3 0.14 -0.01 0.11 -0.04 3.20 3.40 2nocA8 HIS 96 HD2 0.16 -0.05 -0.45 -0.04 6.97 6.58 2nocA8 HIS 96 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.73 2nocA8 HIS 97 H -0.05 0.15 0.26 -0.55 8.41 8.22 2nocA8 HIS 97 HA -0.12 0.09 0.68 -0.75 4.63 4.53 2nocA8 HIS 97 HB2 -0.15 0.09 0.10 -0.04 3.26 3.26 2nocA8 HIS 97 HB3 -0.11 -0.08 0.18 -0.04 3.20 3.16 2nocA8 HIS 97 HD2 -0.14 0.01 0.00 -0.04 6.97 6.80 2nocA8 HIS 97 HE1 -0.01 -0.06 -0.13 -0.04 7.75 7.50 2nocA8 HIS 98 H -0.47 0.24 0.22 -0.55 8.41 7.85 2nocA8 HIS 98 HA 0.01 0.17 0.88 -0.75 4.63 4.93 2nocA8 HIS 98 HB2 0.05 -0.08 0.08 -0.04 3.26 3.27 2nocA8 HIS 98 HB3 0.17 0.02 -0.10 -0.04 3.20 3.26 2nocA8 HIS 98 HD2 -0.05 0.17 -0.33 -0.04 6.97 6.72 2nocA8 HIS 98 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 2nocA8 HIS 99 H 0.20 0.10 0.04 -0.55 8.41 8.21 2nocA8 HIS 99 HA -0.08 0.27 0.75 -0.75 4.63 4.82 2nocA8 HIS 99 HB2 0.02 0.03 -0.06 -0.04 3.26 3.22 2nocA8 HIS 99 HB3 0.04 0.00 0.08 -0.04 3.20 3.28 2nocA8 HIS 99 HD2 0.01 0.04 0.02 -0.04 6.97 7.00 2nocA8 HIS 99 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73