============================================================================= 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 33.162 -2.384 35.482 -99.200 -91.000 PHE 14 1.000 16.009 -7.553 13.474 -99.200 -91.000 TYR 20 0.840 2.324 -10.685 11.455 -99.200 -91.000 PHE 30 1.000 14.587 -0.362 1.423 -99.200 -91.000 TYR 37 0.840 13.191 -8.149 3.562 -99.200 -91.000 HIS 82 0.900 5.497 8.202 -13.979 -99.200 -91.000 TYR 88 0.840 15.323 -4.241 -1.723 -99.200 -91.000 HIS 94 0.900 15.347 -21.496 6.210 -99.200 -91.000 HIS 95 0.900 19.482 -13.030 10.780 -99.200 -91.000 HIS 96 0.900 13.629 -14.317 15.094 -99.200 -91.000 HIS 97 0.900 9.973 -20.398 10.149 -99.200 -91.000 HIS 98 0.900 7.872 -18.773 17.329 -99.200 -91.000 HIS 99 0.900 8.310 -25.476 12.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nocA18 MET 1 HA -0.02 -0.02 0.20 -0.75 4.52 3.93 2nocA18 MET 1 HB2 -0.01 -0.09 0.10 -0.04 2.15 2.10 2nocA18 MET 1 HB3 -0.01 0.00 -0.03 -0.04 2.03 1.95 2nocA18 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.61 2nocA18 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 2nocA18 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2nocA18 LYS 2 H -0.02 0.18 0.03 -0.55 8.42 8.06 2nocA18 LYS 2 HA -0.03 0.14 0.71 -0.75 4.32 4.39 2nocA18 LYS 2 HB2 -0.02 -0.00 0.19 -0.04 1.87 2.00 2nocA18 LYS 2 HB3 -0.03 -0.02 0.02 -0.04 1.79 1.72 2nocA18 LYS 2 HG2 -0.02 0.04 -0.11 -0.04 1.46 1.34 2nocA18 LYS 2 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.31 2nocA18 LYS 2 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 2nocA18 LYS 2 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2nocA18 LYS 2 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2nocA18 LYS 2 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2nocA18 THR 3 H -0.06 0.34 0.10 -0.55 8.28 8.11 2nocA18 THR 3 HA -0.08 0.12 0.77 -0.75 4.39 4.45 2nocA18 THR 3 HB -0.10 0.01 0.08 -0.04 4.32 4.27 2nocA18 THR 3 HG23 -0.15 -0.01 -0.10 -0.04 1.22 0.92 2nocA18 GLY 4 H -0.13 0.26 0.09 -0.55 8.43 8.11 2nocA18 GLY 4 HA2 -0.30 0.16 0.77 -0.51 4.01 4.13 2nocA18 GLY 4 HA3 -0.11 0.05 0.19 -0.51 4.01 3.62 2nocA18 TYR 5 H -0.19 0.21 0.06 -0.55 8.29 7.82 2nocA18 TYR 5 HA 0.00 0.12 0.69 -0.75 4.56 4.62 2nocA18 TYR 5 HB2 0.00 0.02 0.17 -0.04 3.06 3.21 2nocA18 TYR 5 HB3 0.00 0.03 -0.05 -0.04 2.98 2.91 2nocA18 TYR 5 HD2 0.00 0.02 -0.03 -0.04 7.15 7.09 2nocA18 TYR 5 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 2nocA18 LYS 6 H 0.08 0.33 0.12 -0.55 8.42 8.39 2nocA18 LYS 6 HA 0.04 0.13 0.53 -0.75 4.32 4.27 2nocA18 LYS 6 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 2nocA18 LYS 6 HB3 0.02 0.02 0.06 -0.04 1.79 1.84 2nocA18 LYS 6 HG2 0.01 0.00 -0.07 -0.04 1.46 1.36 2nocA18 LYS 6 HG3 0.01 0.08 -0.07 -0.04 1.46 1.44 2nocA18 LYS 6 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2nocA18 LYS 6 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2nocA18 LYS 6 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2nocA18 LYS 6 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2nocA18 VAL 7 H 0.08 0.08 -0.16 -0.55 8.24 7.69 2nocA18 VAL 7 HA 0.03 0.20 0.96 -0.75 4.13 4.56 2nocA18 VAL 7 HB 0.03 0.03 -0.02 -0.04 2.12 2.11 2nocA18 VAL 7 HG13 0.04 -0.01 0.10 -0.04 0.97 1.05 2nocA18 VAL 7 HG23 0.01 0.02 -0.01 -0.04 0.95 0.94 2nocA18 MET 8 H 0.03 0.24 -0.15 -0.55 8.47 8.04 2nocA18 MET 8 HA -0.03 0.21 0.83 -0.75 4.52 4.78 2nocA18 MET 8 HB2 0.04 -0.02 -0.06 -0.04 2.15 2.08 2nocA18 MET 8 HB3 0.02 0.03 -0.01 -0.04 2.03 2.03 2nocA18 MET 8 HG2 -0.04 -0.01 0.03 -0.04 2.63 2.58 2nocA18 MET 8 HG3 -0.13 0.01 0.10 -0.04 2.56 2.50 2nocA18 MET 8 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 2nocA18 LEU 9 H 0.01 0.02 0.02 -0.55 8.37 7.87 2nocA18 LEU 9 HA -0.00 0.18 0.86 -0.75 4.35 4.63 2nocA18 LEU 9 HB2 0.01 -0.00 0.12 -0.04 1.64 1.72 2nocA18 LEU 9 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 2nocA18 LEU 9 HG 0.00 0.06 -0.05 -0.04 1.64 1.61 2nocA18 LEU 9 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.79 2nocA18 LEU 9 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2nocA18 GLY 10 H -0.00 0.24 0.08 -0.55 8.43 8.20 2nocA18 GLY 10 HA2 0.01 0.11 0.69 -0.51 4.01 4.31 2nocA18 GLY 10 HA3 0.00 0.06 0.19 -0.51 4.01 3.76 2nocA18 ALA 11 H 0.01 0.26 0.10 -0.55 8.40 8.22 2nocA18 ALA 11 HA 0.01 0.16 0.90 -0.75 4.34 4.66 2nocA18 ALA 11 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 2nocA18 LEU 12 H 0.03 0.20 0.06 -0.55 8.37 8.11 2nocA18 LEU 12 HA 0.04 0.24 0.80 -0.75 4.35 4.67 2nocA18 LEU 12 HB2 0.05 0.02 0.16 -0.04 1.64 1.82 2nocA18 LEU 12 HB3 0.03 0.03 -0.08 -0.04 1.64 1.57 2nocA18 LEU 12 HG 0.04 0.00 -0.09 -0.04 1.64 1.56 2nocA18 LEU 12 HD13 0.03 0.01 -0.00 -0.04 0.93 0.93 2nocA18 LEU 12 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2nocA18 ALA 13 H 0.03 0.09 -0.15 -0.55 8.40 7.82 2nocA18 ALA 13 HA 0.07 0.14 0.63 -0.75 4.34 4.42 2nocA18 ALA 13 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2nocA18 PHE 14 H 0.16 0.24 0.12 -0.55 8.34 8.30 2nocA18 PHE 14 HA -0.07 0.09 0.48 -0.75 4.62 4.36 2nocA18 PHE 14 HB2 -0.07 0.07 0.08 -0.04 3.15 3.18 2nocA18 PHE 14 HB3 -0.16 0.00 0.20 -0.04 3.06 3.07 2nocA18 PHE 14 HD2 -0.17 0.01 -0.03 -0.04 7.28 7.05 2nocA18 PHE 14 HE2 -0.09 -0.02 -0.03 -0.04 7.38 7.19 2nocA18 PHE 14 HZ -0.06 -0.01 -0.04 -0.04 7.32 7.16 2nocA18 VAL 15 H -0.24 0.37 0.14 -0.55 8.24 7.96 2nocA18 VAL 15 HA -0.23 0.13 0.82 -0.75 4.13 4.10 2nocA18 VAL 15 HB -0.12 0.01 0.17 -0.04 2.12 2.14 2nocA18 VAL 15 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 2nocA18 VAL 15 HG23 -0.04 0.03 -0.20 -0.04 0.95 0.70 2nocA18 VAL 16 H -0.37 0.18 -0.06 -0.55 8.24 7.43 2nocA18 VAL 16 HA -0.23 0.24 0.74 -0.75 4.13 4.12 2nocA18 VAL 16 HB -0.33 -0.17 0.14 -0.04 2.12 1.71 2nocA18 VAL 16 HG13 -0.13 -0.01 -0.06 -0.04 0.97 0.72 2nocA18 VAL 16 HG23 -0.86 0.02 -0.25 -0.04 0.95 -0.18 2nocA18 THR 17 H -0.15 0.11 0.12 -0.55 8.28 7.81 2nocA18 THR 17 HA -0.06 0.05 0.32 -0.75 4.39 3.95 2nocA18 THR 17 HB -0.08 0.18 0.10 -0.04 4.32 4.48 2nocA18 THR 17 HG23 -0.08 0.01 0.04 -0.04 1.22 1.16 2nocA18 ASN 18 H -0.07 -0.05 -0.07 -0.55 8.53 7.79 2nocA18 ASN 18 HA -0.04 0.26 0.68 -0.75 4.76 4.91 2nocA18 ASN 18 HB2 -0.03 0.06 -0.11 -0.04 2.88 2.75 2nocA18 ASN 18 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.68 2nocA18 ASN 18 HD21 0.04 -0.00 -0.28 -0.04 7.03 6.74 2nocA18 ASN 18 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.67 2nocA18 VAL 19 H -0.03 -0.08 0.01 -0.55 8.24 7.60 2nocA18 VAL 19 HA 0.07 0.14 0.44 -0.75 4.13 4.02 2nocA18 VAL 19 HB 0.13 0.11 0.03 -0.04 2.12 2.35 2nocA18 VAL 19 HG13 0.11 0.00 -0.00 -0.04 0.97 1.04 2nocA18 VAL 19 HG23 0.11 -0.04 0.10 -0.04 0.95 1.08 2nocA18 TYR 20 H 0.18 0.42 0.35 -0.55 8.29 8.70 2nocA18 TYR 20 HA 0.05 0.12 0.76 -0.75 4.56 4.74 2nocA18 TYR 20 HB2 0.03 -0.03 0.12 -0.04 3.06 3.14 2nocA18 TYR 20 HB3 0.03 -0.02 0.03 -0.04 2.98 2.98 2nocA18 TYR 20 HD2 0.02 0.05 0.07 -0.04 7.15 7.26 2nocA18 TYR 20 HE2 0.01 -0.02 0.03 -0.04 6.85 6.82 2nocA18 ALA 21 H 0.17 0.10 0.09 -0.55 8.40 8.22 2nocA18 ALA 21 HA 0.10 0.20 0.57 -0.75 4.34 4.45 2nocA18 ALA 21 HB3 0.08 -0.00 -0.01 -0.04 1.41 1.43 2nocA18 ALA 22 H 0.07 0.13 0.10 -0.55 8.40 8.15 2nocA18 ALA 22 HA 0.09 0.09 -0.03 -0.75 4.34 3.73 2nocA18 ALA 22 HB3 0.05 0.02 -0.08 -0.04 1.41 1.36 2nocA18 GLU 23 H 0.08 0.48 0.38 -0.55 8.60 8.99 2nocA18 GLU 23 HA 0.04 0.14 0.95 -0.75 4.29 4.66 2nocA18 GLU 23 HB2 0.07 0.07 0.14 -0.04 2.09 2.33 2nocA18 GLU 23 HB3 0.04 0.02 -0.01 -0.04 1.99 1.99 2nocA18 GLU 23 HG2 0.08 0.09 -0.23 -0.04 2.34 2.25 2nocA18 GLU 23 HG3 0.08 -0.04 -0.09 -0.04 2.34 2.24 2nocA18 ILE 24 H 0.01 0.14 0.17 -0.55 8.25 8.03 2nocA18 ILE 24 HA -0.04 0.35 0.87 -0.75 4.18 4.61 2nocA18 ILE 24 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 2nocA18 ILE 24 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 2nocA18 ILE 24 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 2nocA18 ILE 24 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2nocA18 ILE 24 HD13 -0.04 0.06 -0.07 -0.04 0.88 0.78 2nocA18 MET 25 H -0.07 0.29 0.25 -0.55 8.47 8.39 2nocA18 MET 25 HA -0.00 0.18 0.89 -0.75 4.52 4.84 2nocA18 MET 25 HB2 0.07 0.02 -0.01 -0.04 2.15 2.19 2nocA18 MET 25 HB3 0.05 -0.09 -0.01 -0.04 2.03 1.94 2nocA18 MET 25 HG2 0.01 0.05 -0.38 -0.04 2.63 2.27 2nocA18 MET 25 HG3 0.00 0.01 -0.14 -0.04 2.56 2.39 2nocA18 MET 25 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.97 2nocA18 LYS 26 H 0.01 0.12 0.12 -0.55 8.42 8.12 2nocA18 LYS 26 HA -0.01 0.21 0.61 -0.75 4.32 4.37 2nocA18 LYS 26 HB2 0.01 -0.11 0.09 -0.04 1.87 1.83 2nocA18 LYS 26 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 2nocA18 LYS 26 HG2 -0.01 0.08 0.02 -0.04 1.46 1.52 2nocA18 LYS 26 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 2nocA18 LYS 26 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2nocA18 LYS 26 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 2nocA18 LYS 26 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 2nocA18 LYS 26 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2nocA18 LYS 27 H 0.00 0.20 0.17 -0.55 8.42 8.24 2nocA18 LYS 27 HA 0.06 0.15 0.26 -0.75 4.32 4.03 2nocA18 LYS 27 HB2 0.00 0.07 0.14 -0.04 1.87 2.05 2nocA18 LYS 27 HB3 0.02 -0.06 0.16 -0.04 1.79 1.87 2nocA18 LYS 27 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 2nocA18 LYS 27 HG3 0.04 0.00 -0.23 -0.04 1.46 1.24 2nocA18 LYS 27 HD2 0.07 -0.03 0.03 -0.04 1.69 1.73 2nocA18 LYS 27 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 2nocA18 LYS 27 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2nocA18 LYS 27 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.97 2nocA18 THR 28 H 0.02 0.10 -0.05 -0.55 8.28 7.81 2nocA18 THR 28 HA 0.02 0.16 0.38 -0.75 4.39 4.19 2nocA18 THR 28 HB 0.01 0.04 0.08 -0.04 4.32 4.41 2nocA18 THR 28 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 2nocA18 ASP 29 H 0.03 -0.00 -0.33 -0.55 8.40 7.55 2nocA18 ASP 29 HA 0.01 0.13 0.40 -0.75 4.63 4.42 2nocA18 ASP 29 HB2 0.02 0.02 0.06 -0.04 2.71 2.77 2nocA18 ASP 29 HB3 0.03 -0.06 0.08 -0.04 2.70 2.71 2nocA18 PHE 30 H 0.12 0.69 -0.21 -0.55 8.34 8.38 2nocA18 PHE 30 HA -0.18 0.02 0.37 -0.75 4.62 4.07 2nocA18 PHE 30 HB2 -0.11 -0.03 -0.10 -0.04 3.15 2.87 2nocA18 PHE 30 HB3 -0.10 0.13 0.05 -0.04 3.06 3.10 2nocA18 PHE 30 HD2 -0.18 0.00 -0.12 -0.04 7.28 6.94 2nocA18 PHE 30 HE2 -0.18 -0.00 -0.17 -0.04 7.38 6.98 2nocA18 PHE 30 HZ -0.16 0.02 -0.22 -0.04 7.32 6.92 2nocA18 ASP 31 H -0.01 0.41 -0.30 -0.55 8.40 7.96 2nocA18 ASP 31 HA -0.39 0.05 0.35 -0.75 4.63 3.89 2nocA18 ASP 31 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 2nocA18 ASP 31 HB3 -0.05 0.11 0.11 -0.04 2.70 2.83 2nocA18 LYS 32 H -0.10 0.25 -0.43 -0.55 8.42 7.58 2nocA18 LYS 32 HA -0.08 0.09 0.50 -0.75 4.32 4.08 2nocA18 LYS 32 HB2 -0.03 0.05 0.20 -0.04 1.87 2.05 2nocA18 LYS 32 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 2nocA18 LYS 32 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.36 2nocA18 LYS 32 HG3 -0.03 -0.00 0.03 -0.04 1.46 1.42 2nocA18 LYS 32 HD2 -0.04 -0.02 -0.15 -0.04 1.69 1.43 2nocA18 LYS 32 HD3 -0.02 0.23 0.03 -0.04 1.68 1.87 2nocA18 LYS 32 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2nocA18 LYS 32 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 2nocA18 VAL 33 H -0.17 0.57 -0.06 -0.55 8.24 8.03 2nocA18 VAL 33 HA -0.08 0.08 0.52 -0.75 4.13 3.90 2nocA18 VAL 33 HB -0.23 -0.03 0.01 -0.04 2.12 1.84 2nocA18 VAL 33 HG13 0.01 0.03 -0.01 -0.04 0.97 0.95 2nocA18 VAL 33 HG23 -0.33 0.02 -0.02 -0.04 0.95 0.58 2nocA18 ALA 34 H -0.47 0.50 -0.31 -0.55 8.40 7.57 2nocA18 ALA 34 HA -0.50 -0.03 0.22 -0.75 4.34 3.27 2nocA18 ALA 34 HB3 -0.95 0.04 -0.00 -0.04 1.41 0.45 2nocA18 SER 35 H -0.13 0.22 -0.74 -0.55 8.46 7.26 2nocA18 SER 35 HA -0.01 0.05 0.42 -0.75 4.49 4.20 2nocA18 SER 35 HB2 -0.05 0.01 0.09 -0.04 3.95 3.97 2nocA18 SER 35 HB3 -0.03 0.15 0.08 -0.04 3.93 4.09 2nocA18 GLU 36 H 0.09 0.42 -0.29 -0.55 8.60 8.27 2nocA18 GLU 36 HA 0.07 0.15 0.80 -0.75 4.29 4.55 2nocA18 GLU 36 HB2 0.16 0.04 0.14 -0.04 2.09 2.39 2nocA18 GLU 36 HB3 0.08 -0.09 0.18 -0.04 1.99 2.12 2nocA18 GLU 36 HG2 0.06 0.04 -0.20 -0.04 2.34 2.19 2nocA18 GLU 36 HG3 0.04 0.06 -0.01 -0.04 2.34 2.39 2nocA18 TYR 37 H 0.21 0.44 -0.53 -0.55 8.29 7.86 2nocA18 TYR 37 HA 0.09 0.10 0.89 -0.75 4.56 4.88 2nocA18 TYR 37 HB2 0.08 -0.02 -0.07 -0.04 3.06 3.01 2nocA18 TYR 37 HB3 0.39 -0.08 0.01 -0.04 2.98 3.26 2nocA18 TYR 37 HD2 0.10 -0.02 -0.52 -0.04 7.15 6.66 2nocA18 TYR 37 HE2 0.06 -0.07 -0.17 -0.04 6.85 6.63 2nocA18 THR 38 H 0.21 0.71 0.35 -0.55 8.28 8.99 2nocA18 THR 38 HA 0.04 0.21 0.94 -0.75 4.39 4.83 2nocA18 THR 38 HB -0.01 0.02 -0.05 -0.04 4.32 4.24 2nocA18 THR 38 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 2nocA18 LYS 39 H -0.19 0.21 0.15 -0.55 8.42 8.04 2nocA18 LYS 39 HA -0.56 0.19 1.12 -0.75 4.32 4.32 2nocA18 LYS 39 HB2 -0.98 0.02 0.04 -0.04 1.87 0.91 2nocA18 LYS 39 HB3 -0.24 0.01 0.20 -0.04 1.79 1.71 2nocA18 LYS 39 HG2 -0.14 -0.07 -0.12 -0.04 1.46 1.10 2nocA18 LYS 39 HG3 -0.28 0.24 0.12 -0.04 1.46 1.51 2nocA18 LYS 39 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 2nocA18 LYS 39 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 2nocA18 LYS 39 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 2nocA18 LYS 39 HE3 0.03 0.02 -0.11 -0.04 2.99 2.89 2nocA18 ILE 40 H -0.13 0.25 0.18 -0.55 8.25 8.00 2nocA18 ILE 40 HA -0.05 0.12 0.54 -0.75 4.18 4.04 2nocA18 ILE 40 HB -0.02 0.03 0.07 -0.04 1.89 1.94 2nocA18 ILE 40 HG12 -0.02 -0.07 -0.02 -0.04 1.49 1.34 2nocA18 ILE 40 HG13 -0.01 0.07 -0.14 -0.04 1.21 1.08 2nocA18 ILE 40 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 2nocA18 ILE 40 HD13 0.02 0.01 -0.21 -0.04 0.88 0.66 2nocA18 GLY 41 H -0.08 0.03 -0.17 -0.55 8.43 7.66 2nocA18 GLY 41 HA2 -0.03 -0.02 0.23 -0.51 4.01 3.69 2nocA18 GLY 41 HA3 -0.02 0.28 0.89 -0.51 4.01 4.65 2nocA18 THR 42 H -0.00 0.12 0.18 -0.55 8.28 8.03 2nocA18 THR 42 HA 0.01 0.16 1.01 -0.75 4.39 4.81 2nocA18 THR 42 HB 0.01 -0.00 0.05 -0.04 4.32 4.33 2nocA18 THR 42 HG23 0.00 0.04 0.02 -0.04 1.22 1.24 2nocA18 ILE 43 H -0.01 0.51 0.39 -0.55 8.25 8.59 2nocA18 ILE 43 HA -0.01 0.24 0.94 -0.75 4.18 4.60 2nocA18 ILE 43 HB -0.02 0.01 0.10 -0.04 1.89 1.94 2nocA18 ILE 43 HG12 -0.01 0.15 0.12 -0.04 1.49 1.70 2nocA18 ILE 43 HG13 -0.02 -0.16 -0.10 -0.04 1.21 0.89 2nocA18 ILE 43 HG23 -0.00 0.02 -0.22 -0.04 0.93 0.69 2nocA18 ILE 43 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 2nocA18 SER 44 H -0.04 0.29 0.22 -0.55 8.46 8.38 2nocA18 SER 44 HA -0.13 0.22 0.95 -0.75 4.49 4.78 2nocA18 SER 44 HB2 -0.09 0.01 -0.31 -0.04 3.95 3.52 2nocA18 SER 44 HB3 -0.08 -0.02 -0.11 -0.04 3.93 3.68 2nocA18 THR 45 H -0.28 0.61 0.12 -0.55 8.28 8.18 2nocA18 THR 45 HA -0.03 0.17 0.86 -0.75 4.39 4.64 2nocA18 THR 45 HB -0.02 -0.04 -0.09 -0.04 4.32 4.13 2nocA18 THR 45 HG23 -0.03 0.04 -0.16 -0.04 1.22 1.03 2nocA18 THR 46 H 0.04 0.24 0.02 -0.55 8.28 8.02 2nocA18 THR 46 HA 0.28 0.16 0.93 -0.75 4.39 5.00 2nocA18 THR 46 HB 0.09 0.01 0.12 -0.04 4.32 4.50 2nocA18 THR 46 HG23 0.05 0.01 -0.07 -0.04 1.22 1.18 2nocA18 GLY 47 H 0.11 0.30 0.10 -0.55 8.43 8.40 2nocA18 GLY 47 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 2nocA18 GLY 47 HA3 0.03 0.04 0.55 -0.51 4.01 4.12 2nocA18 GLU 48 H 0.02 0.17 -0.04 -0.55 8.60 8.20 2nocA18 GLU 48 HA 0.03 0.13 0.63 -0.75 4.29 4.31 2nocA18 GLU 48 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2nocA18 GLU 48 HB3 0.01 0.16 0.03 -0.04 1.99 2.16 2nocA18 GLU 48 HG2 0.01 -0.13 -0.14 -0.04 2.34 2.04 2nocA18 GLU 48 HG3 0.01 0.00 0.10 -0.04 2.34 2.41 2nocA18 MET 49 H 0.02 0.24 0.10 -0.55 8.47 8.28 2nocA18 MET 49 HA 0.01 0.21 0.81 -0.75 4.52 4.79 2nocA18 MET 49 HB2 0.01 -0.01 -0.10 -0.04 2.15 2.01 2nocA18 MET 49 HB3 0.00 -0.11 0.09 -0.04 2.03 1.97 2nocA18 MET 49 HG2 0.01 -0.14 -0.46 -0.04 2.63 2.00 2nocA18 MET 49 HG3 0.01 0.03 -0.17 -0.04 2.56 2.39 2nocA18 MET 49 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 2nocA18 SER 50 H 0.00 0.11 0.16 -0.55 8.46 8.18 2nocA18 SER 50 HA 0.00 0.29 0.76 -0.75 4.49 4.79 2nocA18 SER 50 HB2 0.00 -0.17 0.13 -0.04 3.95 3.87 2nocA18 SER 50 HB3 0.00 0.06 0.15 -0.04 3.93 4.10 2nocA18 PRO 51 HA -0.00 0.07 0.29 -0.51 4.44 4.29 2nocA18 PRO 51 HB2 -0.00 0.08 0.00 -0.04 2.28 2.32 2nocA18 PRO 51 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 2nocA18 PRO 51 HG2 -0.00 -0.01 0.14 -0.04 2.03 2.11 2nocA18 PRO 51 HG3 0.00 0.06 0.16 -0.04 2.03 2.21 2nocA18 PRO 51 HD2 0.00 0.05 0.27 -0.04 3.68 3.96 2nocA18 PRO 51 HD3 0.00 0.45 0.26 -0.04 3.65 4.32 2nocA18 LEU 52 H -0.00 0.15 -0.17 -0.55 8.37 7.80 2nocA18 LEU 52 HA -0.01 0.15 0.47 -0.75 4.35 4.21 2nocA18 LEU 52 HB2 -0.00 0.05 0.10 -0.04 1.64 1.74 2nocA18 LEU 52 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 2nocA18 LEU 52 HG -0.01 0.02 0.05 -0.04 1.64 1.66 2nocA18 LEU 52 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 2nocA18 LEU 52 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 2nocA18 ASP 53 H -0.00 0.08 -0.24 -0.55 8.40 7.69 2nocA18 ASP 53 HA -0.00 0.10 0.38 -0.75 4.63 4.35 2nocA18 ASP 53 HB2 0.00 -0.03 0.17 -0.04 2.71 2.80 2nocA18 ASP 53 HB3 0.00 0.06 0.02 -0.04 2.70 2.73 2nocA18 ALA 54 H -0.00 0.69 -0.19 -0.55 8.40 8.35 2nocA18 ALA 54 HA -0.01 0.05 0.40 -0.75 4.34 4.03 2nocA18 ALA 54 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 2nocA18 ARG 55 H -0.01 0.36 -0.44 -0.55 8.46 7.82 2nocA18 ARG 55 HA -0.02 0.00 0.40 -0.75 4.34 3.98 2nocA18 ARG 55 HB2 -0.01 0.17 0.26 -0.04 1.90 2.28 2nocA18 ARG 55 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.70 2nocA18 ARG 55 HG2 -0.02 -0.10 0.03 -0.04 1.67 1.54 2nocA18 ARG 55 HG3 -0.01 0.31 0.07 -0.04 1.67 2.00 2nocA18 ARG 55 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 2nocA18 ARG 55 HD3 -0.02 0.10 -0.01 -0.04 3.22 3.25 2nocA18 GLU 56 H -0.01 0.52 -0.12 -0.55 8.60 8.45 2nocA18 GLU 56 HA -0.00 0.03 0.36 -0.75 4.29 3.93 2nocA18 GLU 56 HB2 -0.00 0.10 0.12 -0.04 2.09 2.26 2nocA18 GLU 56 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 2nocA18 GLU 56 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 2nocA18 GLU 56 HG3 -0.00 0.23 0.06 -0.04 2.34 2.58 2nocA18 ASP 57 H -0.01 0.40 -0.38 -0.55 8.40 7.86 2nocA18 ASP 57 HA -0.00 0.06 0.45 -0.75 4.63 4.38 2nocA18 ASP 57 HB2 -0.00 0.08 0.09 -0.04 2.71 2.83 2nocA18 ASP 57 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 2nocA18 LEU 58 H -0.01 0.40 -0.37 -0.55 8.37 7.84 2nocA18 LEU 58 HA -0.01 0.08 0.50 -0.75 4.35 4.15 2nocA18 LEU 58 HB2 -0.02 0.20 0.11 -0.04 1.64 1.88 2nocA18 LEU 58 HB3 -0.02 -0.09 -0.13 -0.04 1.64 1.36 2nocA18 LEU 58 HG -0.03 0.21 -0.14 -0.04 1.64 1.64 2nocA18 LEU 58 HD13 -0.04 -0.05 -0.46 -0.04 0.93 0.34 2nocA18 LEU 58 HD23 -0.04 -0.01 -0.38 -0.04 0.89 0.41 2nocA18 ILE 59 H -0.01 0.65 -0.09 -0.55 8.25 8.25 2nocA18 ILE 59 HA 0.00 -0.00 0.34 -0.75 4.18 3.77 2nocA18 ILE 59 HB -0.00 0.08 0.16 -0.04 1.89 2.09 2nocA18 ILE 59 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.35 2nocA18 ILE 59 HG13 -0.01 0.14 -0.01 -0.04 1.21 1.29 2nocA18 ILE 59 HG23 0.01 -0.00 -0.12 -0.04 0.93 0.78 2nocA18 ILE 59 HD13 -0.00 -0.04 -0.24 -0.04 0.88 0.56 2nocA18 LYS 60 H 0.00 0.66 -0.21 -0.55 8.42 8.32 2nocA18 LYS 60 HA 0.01 0.03 0.44 -0.75 4.32 4.05 2nocA18 LYS 60 HB2 0.00 0.17 0.15 -0.04 1.87 2.15 2nocA18 LYS 60 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 2nocA18 LYS 60 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 2nocA18 LYS 60 HG3 0.00 0.20 0.09 -0.04 1.46 1.71 2nocA18 LYS 60 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 2nocA18 LYS 60 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.52 2nocA18 LYS 60 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2nocA18 LYS 60 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2nocA18 LYS 61 H 0.00 0.36 -0.35 -0.55 8.42 7.87 2nocA18 LYS 61 HA 0.00 0.05 0.37 -0.75 4.32 3.99 2nocA18 LYS 61 HB2 -0.00 0.09 0.22 -0.04 1.87 2.13 2nocA18 LYS 61 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 2nocA18 LYS 61 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2nocA18 LYS 61 HG3 -0.00 0.05 0.06 -0.04 1.46 1.53 2nocA18 LYS 61 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.66 2nocA18 LYS 61 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2nocA18 LYS 61 HE2 -0.01 -0.03 0.07 -0.04 2.99 2.99 2nocA18 LYS 61 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2nocA18 ALA 62 H 0.01 0.76 -0.10 -0.55 8.40 8.53 2nocA18 ALA 62 HA 0.02 0.04 0.45 -0.75 4.34 4.09 2nocA18 ALA 62 HB3 0.02 0.02 -0.00 -0.04 1.41 1.40 2nocA18 ASP 63 H 0.02 0.56 -0.28 -0.55 8.40 8.15 2nocA18 ASP 63 HA 0.03 0.03 0.55 -0.75 4.63 4.48 2nocA18 ASP 63 HB2 0.02 -0.01 0.13 -0.04 2.71 2.80 2nocA18 ASP 63 HB3 0.01 0.18 0.20 -0.04 2.70 3.05 2nocA18 GLU 64 H 0.01 0.46 -0.14 -0.55 8.60 8.39 2nocA18 GLU 64 HA 0.01 0.01 0.41 -0.75 4.29 3.97 2nocA18 GLU 64 HB2 0.01 0.05 0.22 -0.04 2.09 2.33 2nocA18 GLU 64 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 2nocA18 GLU 64 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2nocA18 GLU 64 HG3 0.01 0.20 -0.01 -0.04 2.34 2.50 2nocA18 LYS 65 H 0.01 0.29 -0.47 -0.55 8.42 7.70 2nocA18 LYS 65 HA 0.01 0.15 0.73 -0.75 4.32 4.45 2nocA18 LYS 65 HB2 0.01 0.04 0.01 -0.04 1.87 1.88 2nocA18 LYS 65 HB3 0.01 -0.05 -0.04 -0.04 1.79 1.67 2nocA18 LYS 65 HG2 0.00 -0.02 0.04 -0.04 1.46 1.43 2nocA18 LYS 65 HG3 0.00 0.00 0.04 -0.04 1.46 1.47 2nocA18 LYS 65 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 2nocA18 LYS 65 HD3 0.00 -0.06 -0.16 -0.04 1.68 1.42 2nocA18 LYS 65 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.97 2nocA18 LYS 65 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2nocA18 GLY 66 H 0.02 0.17 -0.41 -0.55 8.43 7.67 2nocA18 GLY 66 HA2 0.03 0.05 0.34 -0.51 4.01 3.91 2nocA18 GLY 66 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 2nocA18 ALA 67 H 0.04 0.54 0.06 -0.55 8.40 8.50 2nocA18 ALA 67 HA 0.08 0.06 0.56 -0.75 4.34 4.29 2nocA18 ALA 67 HB3 0.08 -0.00 -0.02 -0.04 1.41 1.42 2nocA18 ASP 68 H 0.19 0.55 0.52 -0.55 8.40 9.11 2nocA18 ASP 68 HA 0.13 0.13 0.57 -0.75 4.63 4.71 2nocA18 ASP 68 HB2 0.12 -0.04 0.10 -0.04 2.71 2.85 2nocA18 ASP 68 HB3 0.43 -0.02 0.01 -0.04 2.70 3.09 2nocA18 VAL 69 H 0.27 0.58 0.29 -0.55 8.24 8.83 2nocA18 VAL 69 HA 0.09 0.19 0.99 -0.75 4.13 4.65 2nocA18 VAL 69 HB 0.07 -0.06 0.02 -0.04 2.12 2.11 2nocA18 VAL 69 HG13 0.09 0.01 -0.14 -0.04 0.97 0.89 2nocA18 VAL 69 HG23 -0.10 -0.00 -0.19 -0.04 0.95 0.61 2nocA18 VAL 70 H 0.02 0.80 0.25 -0.55 8.24 8.76 2nocA18 VAL 70 HA 0.03 0.15 0.98 -0.75 4.13 4.55 2nocA18 VAL 70 HB -0.01 -0.04 -0.18 -0.04 2.12 1.85 2nocA18 VAL 70 HG13 0.04 -0.00 -0.35 -0.04 0.97 0.61 2nocA18 VAL 70 HG23 0.00 -0.00 -0.33 -0.04 0.95 0.58 2nocA18 VAL 71 H -0.09 0.53 0.15 -0.55 8.24 8.28 2nocA18 VAL 71 HA -0.18 0.13 0.89 -0.75 4.13 4.21 2nocA18 VAL 71 HB -0.29 0.02 0.26 -0.04 2.12 2.06 2nocA18 VAL 71 HG13 -0.23 -0.01 -0.14 -0.04 0.97 0.55 2nocA18 VAL 71 HG23 -1.04 0.01 -0.14 -0.04 0.95 -0.26 2nocA18 LEU 72 H -0.08 0.23 0.01 -0.55 8.37 7.98 2nocA18 LEU 72 HA -0.05 0.08 0.74 -0.75 4.35 4.36 2nocA18 LEU 72 HB2 -0.04 0.04 0.19 -0.04 1.64 1.78 2nocA18 LEU 72 HB3 -0.03 0.05 0.09 -0.04 1.64 1.70 2nocA18 LEU 72 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 2nocA18 LEU 72 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 2nocA18 LEU 72 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 2nocA18 THR 73 H -0.05 0.33 0.30 -0.55 8.28 8.31 2nocA18 THR 73 HA -0.04 0.13 0.54 -0.75 4.39 4.27 2nocA18 THR 73 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 2nocA18 THR 73 HG23 -0.04 -0.00 -0.04 -0.04 1.22 1.09 2nocA18 SER 74 H -0.04 0.13 -0.11 -0.55 8.46 7.89 2nocA18 SER 74 HA -0.03 -0.24 0.47 -0.75 4.49 3.93 2nocA18 SER 74 HB2 -0.03 -0.01 -0.04 -0.04 3.95 3.83 2nocA18 SER 74 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 2nocA18 GLY 75 H -0.01 0.08 0.17 -0.55 8.43 8.12 2nocA18 GLY 75 HA2 -0.00 -0.10 0.18 -0.51 4.01 3.58 2nocA18 GLY 75 HA3 -0.01 0.23 0.60 -0.51 4.01 4.33 2nocA18 GLN 76 H 0.01 -0.03 0.07 -0.55 8.47 7.98 2nocA18 GLN 76 HA 0.01 0.16 0.60 -0.75 4.36 4.38 2nocA18 GLN 76 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 2nocA18 GLN 76 HB3 0.02 0.06 0.03 -0.04 2.02 2.08 2nocA18 GLN 76 HG2 0.03 0.08 0.07 -0.04 2.40 2.55 2nocA18 GLN 76 HG3 0.02 0.07 0.07 -0.04 2.39 2.51 2nocA18 GLN 76 HE21 0.03 0.08 0.01 -0.04 6.97 7.04 2nocA18 GLN 76 HE22 0.01 0.12 -0.03 -0.04 7.69 7.75 2nocA18 THR 77 H 0.01 -0.07 -0.38 -0.55 8.28 7.28 2nocA18 THR 77 HA 0.00 0.25 0.26 -0.75 4.39 4.15 2nocA18 THR 77 HB 0.01 -0.36 0.10 -0.04 4.32 4.02 2nocA18 THR 77 HG23 0.00 0.03 0.00 -0.04 1.22 1.21 2nocA18 GLU 78 H 0.01 -0.03 0.03 -0.55 8.60 8.05 2nocA18 GLU 78 HA 0.00 0.15 0.55 -0.75 4.29 4.24 2nocA18 GLU 78 HB2 0.00 -0.07 0.04 -0.04 2.09 2.02 2nocA18 GLU 78 HB3 0.00 0.02 0.02 -0.04 1.99 2.00 2nocA18 GLU 78 HG2 -0.00 0.03 0.16 -0.04 2.34 2.49 2nocA18 GLU 78 HG3 0.00 0.08 -0.32 -0.04 2.34 2.06 2nocA18 ASN 79 H 0.01 0.11 0.17 -0.55 8.53 8.27 2nocA18 ASN 79 HA 0.01 0.21 0.68 -0.75 4.76 4.90 2nocA18 ASN 79 HB2 0.00 -0.06 0.19 -0.04 2.88 2.97 2nocA18 ASN 79 HB3 0.01 0.09 0.05 -0.04 2.79 2.90 2nocA18 ASN 79 HD21 0.00 0.04 0.03 -0.04 7.03 7.05 2nocA18 ASN 79 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 2nocA18 LYS 80 H 0.01 -0.03 0.04 -0.55 8.42 7.88 2nocA18 LYS 80 HA 0.01 0.22 0.41 -0.75 4.32 4.21 2nocA18 LYS 80 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 2nocA18 LYS 80 HB3 0.01 0.04 0.09 -0.04 1.79 1.89 2nocA18 LYS 80 HG2 0.01 -0.21 0.08 -0.04 1.46 1.30 2nocA18 LYS 80 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.33 2nocA18 LYS 80 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2nocA18 LYS 80 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2nocA18 LYS 80 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2nocA18 LYS 80 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 2nocA18 ILE 81 H 0.02 0.60 -0.61 -0.55 8.25 7.71 2nocA18 ILE 81 HA 0.04 0.01 0.60 -0.75 4.18 4.08 2nocA18 ILE 81 HB 0.02 -0.09 -0.12 -0.04 1.89 1.67 2nocA18 ILE 81 HG12 0.02 0.24 -0.06 -0.04 1.49 1.65 2nocA18 ILE 81 HG13 0.03 -0.01 -0.08 -0.04 1.21 1.11 2nocA18 ILE 81 HG23 0.01 -0.11 -0.33 -0.04 0.93 0.46 2nocA18 ILE 81 HD13 0.01 0.00 -0.13 -0.04 0.88 0.71 2nocA18 HIS 82 H 0.09 0.10 0.01 -0.55 8.41 8.07 2nocA18 HIS 82 HA -0.00 0.20 0.48 -0.75 4.63 4.56 2nocA18 HIS 82 HB2 0.00 0.07 0.03 -0.04 3.26 3.33 2nocA18 HIS 82 HB3 0.00 -0.03 0.18 -0.04 3.20 3.30 2nocA18 HIS 82 HD2 0.00 0.07 0.19 -0.04 6.97 7.19 2nocA18 HIS 82 HE1 0.00 0.00 -0.09 -0.04 7.75 7.62 2nocA18 GLY 83 H -0.04 0.21 -0.05 -0.55 8.43 8.00 2nocA18 GLY 83 HA2 -0.05 -0.14 0.27 -0.51 4.01 3.58 2nocA18 GLY 83 HA3 -0.06 0.06 0.23 -0.51 4.01 3.73 2nocA18 THR 84 H -0.06 0.07 0.20 -0.55 8.28 7.94 2nocA18 THR 84 HA -0.09 0.28 1.03 -0.75 4.39 4.86 2nocA18 THR 84 HB -0.04 0.05 0.03 -0.04 4.32 4.33 2nocA18 THR 84 HG23 -0.10 0.06 -0.12 -0.04 1.22 1.02 2nocA18 ALA 85 H -0.04 0.68 0.26 -0.55 8.40 8.76 2nocA18 ALA 85 HA -0.04 0.07 1.12 -0.75 4.34 4.75 2nocA18 ALA 85 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.25 2nocA18 ASP 86 H -0.04 0.60 0.33 -0.55 8.40 8.75 2nocA18 ASP 86 HA 0.04 0.14 0.99 -0.75 4.63 5.06 2nocA18 ASP 86 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 2nocA18 ASP 86 HB3 -0.04 -0.03 0.19 -0.04 2.70 2.77 2nocA18 ILE 87 H 0.07 0.31 0.24 -0.55 8.25 8.33 2nocA18 ILE 87 HA 0.15 0.16 1.08 -0.75 4.18 4.81 2nocA18 ILE 87 HB 0.09 0.07 0.07 -0.04 1.89 2.08 2nocA18 ILE 87 HG12 0.03 0.10 0.17 -0.04 1.49 1.74 2nocA18 ILE 87 HG13 0.02 -0.08 -0.07 -0.04 1.21 1.04 2nocA18 ILE 87 HG23 0.03 -0.04 -0.21 -0.04 0.93 0.66 2nocA18 ILE 87 HD13 0.02 0.00 -0.11 -0.04 0.88 0.75 2nocA18 TYR 88 H 0.29 0.85 0.44 -0.55 8.29 9.32 2nocA18 TYR 88 HA 0.15 0.23 1.07 -0.75 4.56 5.26 2nocA18 TYR 88 HB2 0.25 -0.05 -0.04 -0.04 3.06 3.18 2nocA18 TYR 88 HB3 0.28 0.02 -0.06 -0.04 2.98 3.18 2nocA18 TYR 88 HD2 0.26 -0.08 -0.47 -0.04 7.15 6.82 2nocA18 TYR 88 HE2 0.12 0.07 -0.17 -0.04 6.85 6.84 2nocA18 LYS 89 H 0.21 0.81 0.48 -0.55 8.42 9.37 2nocA18 LYS 89 HA 0.15 -0.03 1.00 -0.75 4.32 4.69 2nocA18 LYS 89 HB2 0.03 -0.09 0.04 -0.04 1.87 1.81 2nocA18 LYS 89 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2nocA18 LYS 89 HG2 0.04 0.11 0.04 -0.04 1.46 1.62 2nocA18 LYS 89 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.41 2nocA18 LYS 89 HD2 -0.01 0.18 0.04 -0.04 1.69 1.86 2nocA18 LYS 89 HD3 0.02 -0.10 0.19 -0.04 1.68 1.75 2nocA18 LYS 89 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 2nocA18 LYS 89 HE3 -0.01 -0.06 0.04 -0.04 2.99 2.93 2nocA18 LYS 90 H -0.02 0.16 0.22 -0.55 8.42 8.23 2nocA18 LYS 90 HA -0.77 0.05 0.61 -0.75 4.32 3.45 2nocA18 LYS 90 HB2 -0.10 -0.01 0.18 -0.04 1.87 1.90 2nocA18 LYS 90 HB3 -0.16 0.20 0.04 -0.04 1.79 1.83 2nocA18 LYS 90 HG2 -0.42 0.00 0.13 -0.04 1.46 1.13 2nocA18 LYS 90 HG3 -0.18 -0.08 0.05 -0.04 1.46 1.21 2nocA18 LYS 90 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 2nocA18 LYS 90 HD3 -0.09 0.05 0.05 -0.04 1.68 1.65 2nocA18 LYS 90 HE2 0.00 0.01 0.05 -0.04 2.99 3.00 2nocA18 LYS 90 HE3 -0.00 -0.08 0.05 -0.04 2.99 2.91 2nocA18 LYS 91 H -0.30 0.21 0.30 -0.55 8.42 8.08 2nocA18 LYS 91 HA -0.06 0.17 0.70 -0.75 4.32 4.39 2nocA18 LYS 91 HB2 -0.07 0.14 0.11 -0.04 1.87 2.02 2nocA18 LYS 91 HB3 -0.02 -0.19 0.14 -0.04 1.79 1.68 2nocA18 LYS 91 HG2 -0.01 -0.01 -0.16 -0.04 1.46 1.25 2nocA18 LYS 91 HG3 -0.02 -0.02 -0.40 -0.04 1.46 0.98 2nocA18 LYS 91 HD2 0.03 -0.07 -0.24 -0.04 1.69 1.37 2nocA18 LYS 91 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.51 2nocA18 LYS 91 HE2 0.03 -0.11 -0.09 -0.04 2.99 2.78 2nocA18 LYS 91 HE3 0.08 0.43 -0.14 -0.04 2.99 3.31 2nocA18 LEU 92 H -0.02 0.15 0.11 -0.55 8.37 8.07 2nocA18 LEU 92 HA -0.00 0.24 0.74 -0.75 4.35 4.58 2nocA18 LEU 92 HB2 0.03 0.00 0.16 -0.04 1.64 1.79 2nocA18 LEU 92 HB3 -0.00 0.05 0.05 -0.04 1.64 1.70 2nocA18 LEU 92 HG -0.01 -0.05 0.08 -0.04 1.64 1.62 2nocA18 LEU 92 HD13 -0.00 0.00 -0.17 -0.04 0.93 0.71 2nocA18 LEU 92 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2nocA18 GLU 93 H 0.00 -0.01 -0.42 -0.55 8.60 7.63 2nocA18 GLU 93 HA 0.07 0.08 0.46 -0.75 4.29 4.14 2nocA18 GLU 93 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 2nocA18 GLU 93 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.94 2nocA18 GLU 93 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2nocA18 GLU 93 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 2nocA18 HIS 94 H 0.15 0.16 0.07 -0.55 8.41 8.25 2nocA18 HIS 94 HA 0.02 0.17 0.65 -0.75 4.63 4.72 2nocA18 HIS 94 HB2 -0.01 -0.02 0.19 -0.04 3.26 3.38 2nocA18 HIS 94 HB3 0.02 0.01 0.11 -0.04 3.20 3.30 2nocA18 HIS 94 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2nocA18 HIS 94 HE1 -0.08 -0.00 -0.03 -0.04 7.75 7.59 2nocA18 HIS 95 H 0.16 0.30 -0.25 -0.55 8.41 8.07 2nocA18 HIS 95 HA 0.06 0.16 0.69 -0.75 4.63 4.77 2nocA18 HIS 95 HB2 0.01 0.00 0.02 -0.04 3.26 3.26 2nocA18 HIS 95 HB3 0.05 -0.06 0.13 -0.04 3.20 3.28 2nocA18 HIS 95 HD2 0.07 0.02 -0.13 -0.04 6.97 6.88 2nocA18 HIS 95 HE1 -0.12 0.00 -0.00 -0.04 7.75 7.58 2nocA18 HIS 96 H 0.21 0.14 -0.01 -0.55 8.41 8.21 2nocA18 HIS 96 HA 0.12 0.24 0.90 -0.75 4.63 5.13 2nocA18 HIS 96 HB2 0.02 0.02 -0.09 -0.04 3.26 3.17 2nocA18 HIS 96 HB3 0.05 -0.04 0.19 -0.04 3.20 3.35 2nocA18 HIS 96 HD2 0.06 -0.04 -0.06 -0.04 6.97 6.89 2nocA18 HIS 96 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.73 2nocA18 HIS 97 H 0.01 0.28 -0.08 -0.55 8.41 8.07 2nocA18 HIS 97 HA -0.02 0.17 0.93 -0.75 4.63 4.95 2nocA18 HIS 97 HB2 -0.15 0.03 -0.06 -0.04 3.26 3.04 2nocA18 HIS 97 HB3 -0.12 -0.00 0.01 -0.04 3.20 3.04 2nocA18 HIS 97 HD2 -0.12 -0.03 -0.15 -0.04 6.97 6.62 2nocA18 HIS 97 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2nocA18 HIS 98 H -0.08 0.18 0.08 -0.55 8.41 8.05 2nocA18 HIS 98 HA -0.24 0.10 0.69 -0.75 4.63 4.42 2nocA18 HIS 98 HB2 -0.09 0.00 0.04 -0.04 3.26 3.17 2nocA18 HIS 98 HB3 -0.10 0.02 0.10 -0.04 3.20 3.18 2nocA18 HIS 98 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.87 2nocA18 HIS 98 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 2nocA18 HIS 99 H -0.51 0.21 0.08 -0.55 8.41 7.64 2nocA18 HIS 99 HA -0.16 0.14 0.35 -0.75 4.63 4.21 2nocA18 HIS 99 HB2 -0.45 0.13 -0.33 -0.04 3.26 2.57 2nocA18 HIS 99 HB3 -0.18 0.02 -0.10 -0.04 3.20 2.89 2nocA18 HIS 99 HD2 0.05 0.04 0.04 -0.04 6.97 7.05 2nocA18 HIS 99 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72