============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 -16.413 8.955 -8.516 -99.200 -91.000 PHE 17 1.000 -26.242 3.088 -6.409 -99.200 -91.000 TYR 23 0.840 -21.052 -8.254 -1.705 -99.200 -91.000 HIS 25 0.900 -23.404 -1.969 -11.211 -99.200 -91.000 TRP 26 1.040 -24.564 -3.506 -1.468 -99.200 -91.000 TRP6 26 1.020 -25.379 -5.681 -1.871 -99.200 -91.000 TYR 45 0.840 12.289 10.547 -13.603 -99.200 -91.000 PHE 48 1.000 11.913 22.626 -15.593 -99.200 -91.000 PHE 49 1.000 11.856 19.058 -25.056 -99.200 -91.000 PHE 50 1.000 20.096 24.767 -21.520 -99.200 -91.000 HIS 53 0.900 14.001 28.705 -20.355 -99.200 -91.000 PHE 57 1.000 4.743 17.673 -16.040 -99.200 -91.000 PHE 64 1.000 16.509 8.397 -26.237 -99.200 -91.000 TYR 66 0.840 25.408 15.604 -21.700 -99.200 -91.000 PHE 73 1.000 20.336 10.228 -30.349 -99.200 -91.000 PHE 82 1.000 19.625 20.121 -32.143 -99.200 -91.000 TRP 87 1.040 27.331 28.441 -27.955 -99.200 -91.000 TRP6 87 1.020 26.334 30.417 -27.144 -99.200 -91.000 TYR 100 0.840 36.377 14.122 -5.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nluA9 MET 1 HA -0.00 -0.01 0.19 -0.75 4.52 3.94 2nluA9 MET 1 HB2 -0.00 -0.00 -0.06 -0.04 2.15 2.04 2nluA9 MET 1 HB3 -0.00 -0.02 -0.11 -0.04 2.03 1.87 2nluA9 MET 1 HG2 -0.00 -0.00 0.02 -0.04 2.63 2.61 2nluA9 MET 1 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 2nluA9 MET 1 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2nluA9 SER 2 H -0.00 0.24 0.02 -0.55 8.46 8.18 2nluA9 SER 2 HA -0.00 0.03 0.38 -0.75 4.49 4.14 2nluA9 SER 2 HB2 -0.00 0.15 0.31 -0.04 3.95 4.36 2nluA9 SER 2 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 2nluA9 ARG 3 H -0.00 0.46 0.26 -0.55 8.46 8.62 2nluA9 ARG 3 HA -0.00 0.03 0.23 -0.75 4.34 3.84 2nluA9 ARG 3 HB2 -0.00 -0.01 -0.31 -0.04 1.90 1.54 2nluA9 ARG 3 HB3 -0.00 0.18 -0.05 -0.04 1.80 1.89 2nluA9 ARG 3 HG2 -0.00 -0.04 0.19 -0.04 1.67 1.77 2nluA9 ARG 3 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 2nluA9 ARG 3 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2nluA9 ARG 3 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.14 2nluA9 SER 4 H -0.00 0.03 -0.33 -0.55 8.46 7.61 2nluA9 SER 4 HA -0.00 0.14 0.64 -0.75 4.49 4.52 2nluA9 SER 4 HB2 -0.00 -0.00 0.00 -0.04 3.95 3.91 2nluA9 SER 4 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.98 2nluA9 ASN 5 H -0.00 0.38 0.15 -0.55 8.53 8.50 2nluA9 ASN 5 HA -0.01 -0.04 0.35 -0.75 4.76 4.32 2nluA9 ASN 5 HB2 -0.00 0.03 0.10 -0.04 2.88 2.97 2nluA9 ASN 5 HB3 -0.00 0.02 0.08 -0.04 2.79 2.84 2nluA9 ASN 5 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2nluA9 ASN 5 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.63 2nluA9 ARG 6 H -0.01 0.03 0.13 -0.55 8.46 8.05 2nluA9 ARG 6 HA -0.02 0.14 0.36 -0.75 4.34 4.06 2nluA9 ARG 6 HB2 -0.02 0.00 0.04 -0.04 1.90 1.88 2nluA9 ARG 6 HB3 -0.02 -0.08 0.17 -0.04 1.80 1.82 2nluA9 ARG 6 HG2 -0.01 0.06 0.03 -0.04 1.67 1.70 2nluA9 ARG 6 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.68 2nluA9 ARG 6 HD2 -0.01 0.00 0.02 -0.04 3.22 3.20 2nluA9 ARG 6 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 2nluA9 GLN 7 H -0.03 0.11 0.14 -0.55 8.47 8.14 2nluA9 GLN 7 HA -0.05 0.18 0.63 -0.75 4.36 4.36 2nluA9 GLN 7 HB2 -0.04 0.05 0.01 -0.04 2.15 2.13 2nluA9 GLN 7 HB3 -0.05 -0.03 0.10 -0.04 2.02 2.00 2nluA9 GLN 7 HG2 -0.10 -0.06 -0.50 -0.04 2.40 1.69 2nluA9 GLN 7 HG3 -0.07 0.05 -0.09 -0.04 2.39 2.24 2nluA9 GLN 7 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 2nluA9 GLN 7 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.61 2nluA9 LYS 8 H -0.11 0.23 0.09 -0.55 8.42 8.08 2nluA9 LYS 8 HA -0.13 0.15 0.90 -0.75 4.32 4.49 2nluA9 LYS 8 HB2 -0.09 0.02 0.03 -0.04 1.87 1.80 2nluA9 LYS 8 HB3 -0.17 0.00 0.17 -0.04 1.79 1.75 2nluA9 LYS 8 HG2 -0.08 -0.00 -0.03 -0.04 1.46 1.31 2nluA9 LYS 8 HG3 -0.45 -0.01 -0.27 -0.04 1.46 0.68 2nluA9 LYS 8 HD2 -0.11 0.00 0.03 -0.04 1.69 1.57 2nluA9 LYS 8 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2nluA9 LYS 8 HE2 -0.08 0.07 -0.15 -0.04 2.99 2.79 2nluA9 LYS 8 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2nluA9 GLU 9 H -0.15 0.21 -0.02 -0.55 8.60 8.09 2nluA9 GLU 9 HA -0.25 0.12 0.58 -0.75 4.29 3.99 2nluA9 GLU 9 HB2 -0.06 0.04 -0.08 -0.04 2.09 1.95 2nluA9 GLU 9 HB3 -0.08 0.01 -0.05 -0.04 1.99 1.82 2nluA9 GLU 9 HG2 -0.08 0.02 0.08 -0.04 2.34 2.32 2nluA9 GLU 9 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.18 2nluA9 TYR 10 H -0.12 0.18 0.14 -0.55 8.29 7.94 2nluA9 TYR 10 HA 0.00 0.10 0.76 -0.75 4.56 4.66 2nluA9 TYR 10 HB2 0.00 -0.00 0.17 -0.04 3.06 3.19 2nluA9 TYR 10 HB3 0.00 0.02 0.01 -0.04 2.98 2.97 2nluA9 TYR 10 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.08 2nluA9 TYR 10 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 2nluA9 LYS 11 H 0.08 0.28 0.23 -0.55 8.42 8.46 2nluA9 LYS 11 HA 0.05 0.18 0.60 -0.75 4.32 4.40 2nluA9 LYS 11 HB2 0.01 0.05 -0.14 -0.04 1.87 1.76 2nluA9 LYS 11 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2nluA9 LYS 11 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2nluA9 LYS 11 HG3 0.02 0.07 -0.46 -0.04 1.46 1.05 2nluA9 LYS 11 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 2nluA9 LYS 11 HD3 -0.01 -0.00 -0.13 -0.04 1.68 1.50 2nluA9 LYS 11 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 2nluA9 LYS 11 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2nluA9 CYS 12 H 0.02 0.17 0.05 -0.55 8.50 8.18 2nluA9 CYS 12 HA 0.01 0.05 0.41 -0.75 4.58 4.29 2nluA9 CYS 12 HB2 0.01 -0.00 -0.07 -0.04 2.97 2.87 2nluA9 CYS 12 HB3 0.02 0.08 0.09 -0.04 2.97 3.11 2nluA9 GLY 13 H 0.03 0.38 0.46 -0.55 8.43 8.75 2nluA9 GLY 13 HA2 0.01 0.58 0.44 -0.51 4.01 4.53 2nluA9 GLY 13 HA3 0.01 -0.00 0.33 -0.51 4.01 3.83 2nluA9 ASP 14 H 0.05 0.27 0.20 -0.55 8.40 8.37 2nluA9 ASP 14 HA 0.04 0.04 0.56 -0.75 4.63 4.51 2nluA9 ASP 14 HB2 0.09 0.03 0.25 -0.04 2.71 3.04 2nluA9 ASP 14 HB3 0.20 -0.06 0.13 -0.04 2.70 2.93 2nluA9 LEU 15 H 0.01 0.12 0.25 -0.55 8.37 8.20 2nluA9 LEU 15 HA -0.05 0.12 0.82 -0.75 4.35 4.49 2nluA9 LEU 15 HB2 -0.03 0.07 0.08 -0.04 1.64 1.72 2nluA9 LEU 15 HB3 -0.03 -0.05 0.20 -0.04 1.64 1.72 2nluA9 LEU 15 HG -0.12 0.01 -0.28 -0.04 1.64 1.21 2nluA9 LEU 15 HD13 -0.07 0.05 -0.24 -0.04 0.93 0.63 2nluA9 LEU 15 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2nluA9 VAL 16 H -0.10 0.60 0.33 -0.55 8.24 8.51 2nluA9 VAL 16 HA -0.11 0.12 0.73 -0.75 4.13 4.12 2nluA9 VAL 16 HB 0.01 -0.12 0.18 -0.04 2.12 2.16 2nluA9 VAL 16 HG13 0.10 -0.02 -0.25 -0.04 0.97 0.76 2nluA9 VAL 16 HG23 -0.28 0.03 -0.15 -0.04 0.95 0.51 2nluA9 PHE 17 H 0.17 0.13 0.14 -0.55 8.34 8.22 2nluA9 PHE 17 HA 0.05 0.08 0.72 -0.75 4.62 4.72 2nluA9 PHE 17 HB2 0.04 -0.02 0.04 -0.04 3.15 3.17 2nluA9 PHE 17 HB3 0.12 0.05 -0.17 -0.04 3.06 3.02 2nluA9 PHE 17 HD2 0.02 -0.01 -0.20 -0.04 7.28 7.05 2nluA9 PHE 17 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 2nluA9 PHE 17 HZ -0.04 -0.01 -0.03 -0.04 7.32 7.21 2nluA9 ALA 18 H 0.24 0.71 0.20 -0.55 8.40 9.00 2nluA9 ALA 18 HA 0.07 0.17 0.87 -0.75 4.34 4.70 2nluA9 ALA 18 HB3 0.02 0.02 -0.05 -0.04 1.41 1.35 2nluA9 LYS 19 H 0.03 0.16 0.15 -0.55 8.42 8.21 2nluA9 LYS 19 HA 0.04 0.28 1.01 -0.75 4.32 4.90 2nluA9 LYS 19 HB2 -0.09 0.05 0.10 -0.04 1.87 1.89 2nluA9 LYS 19 HB3 -0.18 0.06 0.09 -0.04 1.79 1.73 2nluA9 LYS 19 HG2 0.01 -0.06 0.12 -0.04 1.46 1.48 2nluA9 LYS 19 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 2nluA9 LYS 19 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.60 2nluA9 LYS 19 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2nluA9 LYS 19 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2nluA9 LYS 19 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2nluA9 MET 20 H 0.11 0.61 0.21 -0.55 8.47 8.85 2nluA9 MET 20 HA 0.00 0.17 0.87 -0.75 4.52 4.81 2nluA9 MET 20 HB2 -0.13 0.01 -0.11 -0.04 2.15 1.88 2nluA9 MET 20 HB3 -0.00 -0.01 -0.06 -0.04 2.03 1.91 2nluA9 MET 20 HG2 0.03 0.07 0.00 -0.04 2.63 2.69 2nluA9 MET 20 HG3 -0.09 -0.00 0.08 -0.04 2.56 2.50 2nluA9 MET 20 HE3 -0.14 0.00 -0.00 -0.04 2.10 1.92 2nluA9 LYS 21 H 0.05 0.16 0.11 -0.55 8.42 8.18 2nluA9 LYS 21 HA 0.04 0.06 0.53 -0.75 4.32 4.19 2nluA9 LYS 21 HB2 0.02 0.02 0.12 -0.04 1.87 2.00 2nluA9 LYS 21 HB3 0.04 0.01 0.17 -0.04 1.79 1.97 2nluA9 LYS 21 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 2nluA9 LYS 21 HG3 0.01 0.02 -0.17 -0.04 1.46 1.28 2nluA9 LYS 21 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2nluA9 LYS 21 HD3 0.01 -0.06 0.07 -0.04 1.68 1.66 2nluA9 LYS 21 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2nluA9 LYS 21 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2nluA9 GLY 22 H 0.02 0.19 0.18 -0.55 8.43 8.28 2nluA9 GLY 22 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 2nluA9 GLY 22 HA3 -0.18 0.17 0.73 -0.51 4.01 4.22 2nluA9 TYR 23 H 0.17 0.46 -0.48 -0.55 8.29 7.89 2nluA9 TYR 23 HA 0.26 0.20 0.85 -0.75 4.56 5.12 2nluA9 TYR 23 HB2 -0.02 -0.13 0.03 -0.04 3.06 2.89 2nluA9 TYR 23 HB3 0.18 0.01 -0.06 -0.04 2.98 3.06 2nluA9 TYR 23 HD2 -1.08 0.00 -0.32 -0.04 7.15 5.71 2nluA9 TYR 23 HE2 -0.44 0.02 -0.06 -0.04 6.85 6.32 2nluA9 PRO 24 HA -0.03 0.03 0.28 -0.51 4.44 4.21 2nluA9 PRO 24 HB2 0.13 0.06 0.06 -0.04 2.28 2.48 2nluA9 PRO 24 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 2nluA9 PRO 24 HG2 0.14 0.01 0.09 -0.04 2.03 2.23 2nluA9 PRO 24 HG3 0.09 0.06 0.07 -0.04 2.03 2.20 2nluA9 PRO 24 HD2 0.36 0.14 0.18 -0.04 3.68 4.33 2nluA9 PRO 24 HD3 0.10 0.14 -0.03 -0.04 3.65 3.82 2nluA9 HIS 25 H 0.20 0.14 -0.08 -0.55 8.41 8.12 2nluA9 HIS 25 HA 0.17 0.35 0.73 -0.75 4.63 5.13 2nluA9 HIS 25 HB2 -0.08 -0.06 0.08 -0.04 3.26 3.16 2nluA9 HIS 25 HB3 -0.08 -0.03 -0.02 -0.04 3.20 3.03 2nluA9 HIS 25 HD2 0.04 -0.02 -0.11 -0.04 6.97 6.84 2nluA9 HIS 25 HE1 -0.00 -0.04 -0.06 -0.04 7.75 7.61 2nluA9 TRP 26 H 0.40 0.90 0.24 -0.55 7.97 8.96 2nluA9 TRP 26 HA 0.23 0.20 0.91 -0.75 4.62 5.21 2nluA9 TRP 26 HB2 0.14 -0.08 -0.16 -0.04 3.23 3.09 2nluA9 TRP 26 HB3 0.04 0.01 -0.06 -0.04 3.23 3.18 2nluA9 TRP 26 HD1 0.03 0.16 -0.04 -0.04 7.22 7.32 2nluA9 TRP 26 HE1 0.05 -0.02 0.00 -0.04 10.20 10.20 2nluA9 TRP 26 HE3 0.24 -0.12 -0.14 -0.04 7.59 7.53 2nluA9 TRP 26 HZ2 0.11 -0.01 -0.00 -0.04 7.44 7.49 2nluA9 TRP 26 HZ3 0.06 0.03 0.03 -0.04 7.13 7.20 2nluA9 TRP 26 HH2 0.09 -0.01 0.00 -0.04 7.19 7.23 2nluA9 PRO 27 HA -0.30 0.09 0.46 -0.51 4.44 4.18 2nluA9 PRO 27 HB2 -0.09 0.02 -0.03 -0.04 2.28 2.14 2nluA9 PRO 27 HB3 -0.44 0.01 0.05 -0.04 2.02 1.60 2nluA9 PRO 27 HG2 0.15 0.02 0.12 -0.04 2.03 2.27 2nluA9 PRO 27 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 2nluA9 PRO 27 HD2 -0.23 0.08 0.26 -0.04 3.68 3.75 2nluA9 PRO 27 HD3 0.18 0.15 0.19 -0.04 3.65 4.13 2nluA9 ALA 28 H -0.09 0.86 0.47 -0.55 8.40 9.09 2nluA9 ALA 28 HA -0.01 0.09 0.77 -0.75 4.34 4.42 2nluA9 ALA 28 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.26 2nluA9 ARG 29 H -0.04 0.15 0.12 -0.55 8.46 8.14 2nluA9 ARG 29 HA -0.05 0.13 0.83 -0.75 4.34 4.50 2nluA9 ARG 29 HB2 -0.03 -0.04 -0.00 -0.04 1.90 1.78 2nluA9 ARG 29 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.74 2nluA9 ARG 29 HG2 -0.01 0.21 -0.18 -0.04 1.67 1.65 2nluA9 ARG 29 HG3 -0.02 0.09 -0.10 -0.04 1.67 1.60 2nluA9 ARG 29 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2nluA9 ARG 29 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2nluA9 ILE 30 H -0.02 0.45 0.00 -0.55 8.25 8.13 2nluA9 ILE 30 HA -0.03 0.09 0.49 -0.75 4.18 3.98 2nluA9 ILE 30 HB -0.01 0.21 0.05 -0.04 1.89 2.10 2nluA9 ILE 30 HG12 -0.03 0.03 -0.05 -0.04 1.49 1.40 2nluA9 ILE 30 HG13 0.10 -0.06 -0.13 -0.04 1.21 1.08 2nluA9 ILE 30 HG23 0.06 -0.09 -0.43 -0.04 0.93 0.42 2nluA9 ILE 30 HD13 0.04 -0.06 -0.19 -0.04 0.88 0.62 2nluA9 ASP 31 H -0.00 0.24 0.10 -0.55 8.40 8.19 2nluA9 ASP 31 HA 0.00 0.22 0.37 -0.75 4.63 4.47 2nluA9 ASP 31 HB2 -0.01 0.12 -0.15 -0.04 2.71 2.63 2nluA9 ASP 31 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.60 2nluA9 GLU 32 H 0.00 0.25 0.02 -0.55 8.60 8.33 2nluA9 GLU 32 HA 0.01 0.19 0.93 -0.75 4.29 4.65 2nluA9 GLU 32 HB2 0.00 0.02 0.06 -0.04 2.09 2.13 2nluA9 GLU 32 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 2nluA9 GLU 32 HG2 0.01 -0.00 0.15 -0.04 2.34 2.46 2nluA9 GLU 32 HG3 0.00 0.06 0.21 -0.04 2.34 2.57 2nluA9 MET 33 H -0.00 0.26 0.04 -0.55 8.47 8.21 2nluA9 MET 33 HA -0.00 0.25 0.87 -0.75 4.52 4.88 2nluA9 MET 33 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.11 2nluA9 MET 33 HB3 -0.01 -0.06 0.12 -0.04 2.03 2.04 2nluA9 MET 33 HG2 -0.01 0.25 -0.08 -0.04 2.63 2.75 2nluA9 MET 33 HG3 -0.01 0.01 0.08 -0.04 2.56 2.60 2nluA9 MET 33 HE3 -0.01 0.01 0.01 -0.04 2.10 2.07 2nluA9 PRO 34 HA -0.00 0.02 0.56 -0.51 4.44 4.51 2nluA9 PRO 34 HB2 -0.00 0.05 0.04 -0.04 2.28 2.33 2nluA9 PRO 34 HB3 -0.00 0.05 0.14 -0.04 2.02 2.16 2nluA9 PRO 34 HG2 -0.00 0.06 0.11 -0.04 2.03 2.16 2nluA9 PRO 34 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 2nluA9 PRO 34 HD2 -0.00 0.11 0.26 -0.04 3.68 4.01 2nluA9 PRO 34 HD3 -0.00 0.28 0.31 -0.04 3.65 4.20 2nluA9 GLU 35 H -0.00 0.47 0.24 -0.55 8.60 8.76 2nluA9 GLU 35 HA -0.01 0.05 0.39 -0.75 4.29 3.97 2nluA9 GLU 35 HB2 -0.00 -0.07 -0.14 -0.04 2.09 1.84 2nluA9 GLU 35 HB3 -0.01 0.21 0.20 -0.04 1.99 2.35 2nluA9 GLU 35 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2nluA9 GLU 35 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.22 2nluA9 ALA 36 H -0.01 0.39 -1.07 -0.55 8.40 7.17 2nluA9 ALA 36 HA -0.01 0.13 0.61 -0.75 4.34 4.32 2nluA9 ALA 36 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 2nluA9 ALA 37 H -0.00 0.56 0.17 -0.55 8.40 8.58 2nluA9 ALA 37 HA -0.00 0.21 0.79 -0.75 4.34 4.58 2nluA9 ALA 37 HB3 0.00 -0.01 0.11 -0.04 1.41 1.46 2nluA9 VAL 38 H -0.00 0.35 0.04 -0.55 8.24 8.08 2nluA9 VAL 38 HA -0.01 0.13 0.53 -0.75 4.13 4.03 2nluA9 VAL 38 HB -0.00 -0.27 0.24 -0.04 2.12 2.05 2nluA9 VAL 38 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.82 2nluA9 VAL 38 HG23 -0.00 0.03 -0.23 -0.04 0.95 0.71 2nluA9 LYS 39 H -0.01 0.34 0.14 -0.55 8.42 8.34 2nluA9 LYS 39 HA -0.01 0.10 0.80 -0.75 4.32 4.46 2nluA9 LYS 39 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 2nluA9 LYS 39 HB3 -0.01 -0.01 -0.06 -0.04 1.79 1.67 2nluA9 LYS 39 HG2 -0.01 0.11 -0.34 -0.04 1.46 1.18 2nluA9 LYS 39 HG3 -0.01 -0.09 -1.02 -0.04 1.46 0.30 2nluA9 LYS 39 HD2 -0.01 0.24 -0.14 -0.04 1.69 1.75 2nluA9 LYS 39 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.48 2nluA9 LYS 39 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.80 2nluA9 LYS 39 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.97 2nluA9 SER 40 H -0.01 0.20 0.02 -0.55 8.46 8.13 2nluA9 SER 40 HA -0.02 0.16 0.74 -0.75 4.49 4.62 2nluA9 SER 40 HB2 -0.01 0.02 0.18 -0.04 3.95 4.11 2nluA9 SER 40 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2nluA9 THR 41 H -0.02 0.33 -0.02 -0.55 8.28 8.01 2nluA9 THR 41 HA -0.02 0.16 0.63 -0.75 4.39 4.41 2nluA9 THR 41 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 2nluA9 THR 41 HG23 -0.02 0.00 -0.08 -0.04 1.22 1.09 2nluA9 ALA 42 H -0.03 0.19 -0.07 -0.55 8.40 7.95 2nluA9 ALA 42 HA -0.07 0.04 0.54 -0.75 4.34 4.09 2nluA9 ALA 42 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 2nluA9 ASN 43 H -0.11 0.26 0.29 -0.55 8.53 8.43 2nluA9 ASN 43 HA -0.25 0.16 0.64 -0.75 4.76 4.56 2nluA9 ASN 43 HB2 -0.10 -0.03 0.14 -0.04 2.88 2.85 2nluA9 ASN 43 HB3 -0.08 0.06 0.07 -0.04 2.79 2.80 2nluA9 ASN 43 HD21 -0.07 -0.04 -0.09 -0.04 7.03 6.78 2nluA9 ASN 43 HD22 -0.06 -0.00 -0.11 -0.04 7.74 7.53 2nluA9 LYS 44 H -0.18 -0.02 -0.30 -0.55 8.42 7.37 2nluA9 LYS 44 HA -0.11 0.18 0.70 -0.75 4.32 4.33 2nluA9 LYS 44 HB2 -0.07 -0.04 0.05 -0.04 1.87 1.78 2nluA9 LYS 44 HB3 0.04 0.03 -0.07 -0.04 1.79 1.74 2nluA9 LYS 44 HG2 -0.10 -0.11 -0.06 -0.04 1.46 1.14 2nluA9 LYS 44 HG3 -0.16 0.02 -0.02 -0.04 1.46 1.25 2nluA9 LYS 44 HD2 -0.04 0.02 -0.08 -0.04 1.69 1.55 2nluA9 LYS 44 HD3 -0.04 0.06 -0.17 -0.04 1.68 1.49 2nluA9 LYS 44 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.79 2nluA9 LYS 44 HE3 -0.10 -0.00 -0.03 -0.04 2.99 2.81 2nluA9 TYR 45 H 0.02 0.56 0.26 -0.55 8.29 8.58 2nluA9 TYR 45 HA 0.07 0.15 0.90 -0.75 4.56 4.92 2nluA9 TYR 45 HB2 0.01 0.11 0.03 -0.04 3.06 3.17 2nluA9 TYR 45 HB3 0.02 -0.01 -0.09 -0.04 2.98 2.85 2nluA9 TYR 45 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.04 2nluA9 TYR 45 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 2nluA9 GLN 46 H 0.20 0.18 0.07 -0.55 8.47 8.38 2nluA9 GLN 46 HA -0.19 0.16 0.72 -0.75 4.36 4.30 2nluA9 GLN 46 HB2 0.18 -0.00 0.18 -0.04 2.15 2.46 2nluA9 GLN 46 HB3 -0.20 0.01 -0.01 -0.04 2.02 1.77 2nluA9 GLN 46 HG2 0.12 0.02 -0.10 -0.04 2.40 2.39 2nluA9 GLN 46 HG3 0.20 0.01 -0.05 -0.04 2.39 2.51 2nluA9 GLN 46 HE21 0.17 0.00 -0.04 -0.04 6.97 7.06 2nluA9 GLN 46 HE22 0.33 -0.00 -0.07 -0.04 7.69 7.91 2nluA9 VAL 47 H -0.16 0.74 0.39 -0.55 8.24 8.67 2nluA9 VAL 47 HA 0.01 0.10 0.71 -0.75 4.13 4.19 2nluA9 VAL 47 HB -0.01 0.02 0.12 -0.04 2.12 2.21 2nluA9 VAL 47 HG13 -0.15 -0.02 -0.21 -0.04 0.97 0.55 2nluA9 VAL 47 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2nluA9 PHE 48 H 0.23 0.25 0.10 -0.55 8.34 8.37 2nluA9 PHE 48 HA -0.01 0.23 0.91 -0.75 4.62 4.99 2nluA9 PHE 48 HB2 -0.04 -0.03 0.15 -0.04 3.15 3.19 2nluA9 PHE 48 HB3 -0.06 0.06 -0.05 -0.04 3.06 2.97 2nluA9 PHE 48 HD2 -0.09 0.09 -0.09 -0.04 7.28 7.15 2nluA9 PHE 48 HE2 -0.04 0.00 -0.06 -0.04 7.38 7.24 2nluA9 PHE 48 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.18 2nluA9 PHE 49 H 0.28 0.35 0.12 -0.55 8.34 8.54 2nluA9 PHE 49 HA 0.07 0.01 0.47 -0.75 4.62 4.41 2nluA9 PHE 49 HB2 -0.01 0.07 0.06 -0.04 3.15 3.24 2nluA9 PHE 49 HB3 0.04 -0.25 -0.01 -0.04 3.06 2.81 2nluA9 PHE 49 HD2 0.00 -0.02 -0.04 -0.04 7.28 7.19 2nluA9 PHE 49 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 2nluA9 PHE 49 HZ 0.02 0.05 -0.02 -0.04 7.32 7.33 2nluA9 PHE 50 H 0.15 0.14 0.26 -0.55 8.34 8.33 2nluA9 PHE 50 HA 0.09 0.18 0.32 -0.75 4.62 4.46 2nluA9 PHE 50 HB2 -0.04 0.10 0.14 -0.04 3.15 3.31 2nluA9 PHE 50 HB3 -0.03 -0.05 0.09 -0.04 3.06 3.03 2nluA9 PHE 50 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.24 2nluA9 PHE 50 HE2 -0.02 0.01 0.01 -0.04 7.38 7.33 2nluA9 PHE 50 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 2nluA9 GLY 51 H 0.20 -0.04 -0.08 -0.55 8.43 7.97 2nluA9 GLY 51 HA2 0.01 0.24 0.61 -0.51 4.01 4.37 2nluA9 GLY 51 HA3 0.14 -0.03 0.16 -0.51 4.01 3.78 2nluA9 THR 52 H 0.22 0.02 -0.11 -0.55 8.28 7.86 2nluA9 THR 52 HA 0.08 0.14 0.57 -0.75 4.39 4.42 2nluA9 THR 52 HB 0.02 0.07 0.02 -0.04 4.32 4.39 2nluA9 THR 52 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 2nluA9 HIS 53 H 0.17 -0.06 -0.65 -0.55 8.41 7.32 2nluA9 HIS 53 HA 0.09 0.22 0.27 -0.75 4.63 4.46 2nluA9 HIS 53 HB2 -0.04 0.03 -0.29 -0.04 3.26 2.92 2nluA9 HIS 53 HB3 0.01 0.07 0.12 -0.04 3.20 3.36 2nluA9 HIS 53 HD2 -0.10 0.05 -0.00 -0.04 6.97 6.88 2nluA9 HIS 53 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.69 2nluA9 GLU 54 H 0.13 0.06 -0.06 -0.55 8.60 8.18 2nluA9 GLU 54 HA -0.01 0.26 0.86 -0.75 4.29 4.65 2nluA9 GLU 54 HB2 -0.07 -0.03 0.11 -0.04 2.09 2.06 2nluA9 GLU 54 HB3 -0.02 0.11 -0.16 -0.04 1.99 1.87 2nluA9 GLU 54 HG2 -0.05 -0.16 -0.11 -0.04 2.34 1.99 2nluA9 GLU 54 HG3 -0.16 0.01 -0.28 -0.04 2.34 1.87 2nluA9 THR 55 H -0.13 0.21 0.15 -0.55 8.28 7.96 2nluA9 THR 55 HA -0.39 0.23 1.08 -0.75 4.39 4.56 2nluA9 THR 55 HB -0.35 -0.01 0.05 -0.04 4.32 3.97 2nluA9 THR 55 HG23 -1.01 0.00 -0.20 -0.04 1.22 -0.03 2nluA9 ALA 56 H -0.28 0.82 0.34 -0.55 8.40 8.73 2nluA9 ALA 56 HA -0.23 0.16 0.85 -0.75 4.34 4.37 2nluA9 ALA 56 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 2nluA9 PHE 57 H 0.05 0.18 0.14 -0.55 8.34 8.16 2nluA9 PHE 57 HA -0.01 0.35 1.08 -0.75 4.62 5.29 2nluA9 PHE 57 HB2 -0.02 -0.01 0.19 -0.04 3.15 3.27 2nluA9 PHE 57 HB3 -0.02 0.00 0.01 -0.04 3.06 3.01 2nluA9 PHE 57 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 2nluA9 PHE 57 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.22 2nluA9 PHE 57 HZ -0.04 0.01 -0.08 -0.04 7.32 7.16 2nluA9 LEU 58 H 0.12 0.54 0.32 -0.55 8.37 8.81 2nluA9 LEU 58 HA 0.09 0.19 0.94 -0.75 4.35 4.81 2nluA9 LEU 58 HB2 0.06 0.03 -0.04 -0.04 1.64 1.65 2nluA9 LEU 58 HB3 0.05 -0.06 0.12 -0.04 1.64 1.71 2nluA9 LEU 58 HG 0.10 -0.11 -0.48 -0.04 1.64 1.11 2nluA9 LEU 58 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 2nluA9 LEU 58 HD23 0.09 0.04 0.03 -0.04 0.89 1.01 2nluA9 GLY 59 H 0.06 0.08 0.17 -0.55 8.43 8.19 2nluA9 GLY 59 HA2 0.24 0.32 0.97 -0.51 4.01 5.03 2nluA9 GLY 59 HA3 0.08 0.03 0.41 -0.51 4.01 4.02 2nluA9 PRO 60 HA -0.08 0.12 0.40 -0.51 4.44 4.37 2nluA9 PRO 60 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2nluA9 PRO 60 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2nluA9 PRO 60 HG2 0.12 0.07 0.10 -0.04 2.03 2.28 2nluA9 PRO 60 HG3 0.34 0.08 0.09 -0.04 2.03 2.51 2nluA9 PRO 60 HD2 0.09 0.07 0.24 -0.04 3.68 4.04 2nluA9 PRO 60 HD3 0.28 0.24 0.28 -0.04 3.65 4.41 2nluA9 LYS 61 H -0.02 0.09 -0.19 -0.55 8.42 7.74 2nluA9 LYS 61 HA -0.17 0.16 0.35 -0.75 4.32 3.90 2nluA9 LYS 61 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 2nluA9 LYS 61 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 2nluA9 LYS 61 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.39 2nluA9 LYS 61 HG3 -0.02 0.03 0.07 -0.04 1.46 1.50 2nluA9 LYS 61 HD2 0.02 -0.00 0.01 -0.04 1.69 1.67 2nluA9 LYS 61 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 2nluA9 LYS 61 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 2nluA9 LYS 61 HE3 0.07 0.01 -0.01 -0.04 2.99 3.01 2nluA9 ASP 62 H -0.11 0.14 -0.48 -0.55 8.40 7.40 2nluA9 ASP 62 HA -0.11 0.15 0.54 -0.75 4.63 4.45 2nluA9 ASP 62 HB2 -0.01 0.07 0.05 -0.04 2.71 2.77 2nluA9 ASP 62 HB3 0.03 0.01 0.13 -0.04 2.70 2.82 2nluA9 LEU 63 H -0.40 0.31 -0.67 -0.55 8.37 7.06 2nluA9 LEU 63 HA -0.17 0.11 0.88 -0.75 4.35 4.41 2nluA9 LEU 63 HB2 -0.15 0.01 -0.12 -0.04 1.64 1.35 2nluA9 LEU 63 HB3 -0.18 0.06 0.09 -0.04 1.64 1.57 2nluA9 LEU 63 HG -0.12 -0.02 -0.14 -0.04 1.64 1.32 2nluA9 LEU 63 HD13 -0.14 0.00 -0.05 -0.04 0.93 0.70 2nluA9 LEU 63 HD23 -0.16 -0.01 -0.09 -0.04 0.89 0.60 2nluA9 PHE 64 H 0.08 0.16 0.06 -0.55 8.34 8.08 2nluA9 PHE 64 HA 0.04 0.26 0.80 -0.75 4.62 4.96 2nluA9 PHE 64 HB2 -0.06 -0.03 0.01 -0.04 3.15 3.03 2nluA9 PHE 64 HB3 0.17 0.01 -0.08 -0.04 3.06 3.13 2nluA9 PHE 64 HD2 -0.03 -0.02 -0.08 -0.04 7.28 7.10 2nluA9 PHE 64 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 2nluA9 PHE 64 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 2nluA9 PRO 65 HA 0.16 0.04 0.33 -0.51 4.44 4.46 2nluA9 PRO 65 HB2 0.11 -0.20 0.13 -0.04 2.28 2.28 2nluA9 PRO 65 HB3 0.09 0.12 0.14 -0.04 2.02 2.32 2nluA9 PRO 65 HG2 0.15 -0.02 0.14 -0.04 2.03 2.25 2nluA9 PRO 65 HG3 0.08 0.11 0.12 -0.04 2.03 2.30 2nluA9 PRO 65 HD2 0.20 0.13 0.25 -0.04 3.68 4.22 2nluA9 PRO 65 HD3 0.05 0.26 0.22 -0.04 3.65 4.13 2nluA9 TYR 66 H 0.49 0.22 0.23 -0.55 8.29 8.68 2nluA9 TYR 66 HA 0.11 0.08 0.49 -0.75 4.56 4.49 2nluA9 TYR 66 HB2 0.04 0.04 0.12 -0.04 3.06 3.22 2nluA9 TYR 66 HB3 0.04 0.08 0.13 -0.04 2.98 3.19 2nluA9 TYR 66 HD2 -0.01 -0.12 0.07 -0.04 7.15 7.05 2nluA9 TYR 66 HE2 -0.04 0.05 0.02 -0.04 6.85 6.83 2nluA9 GLU 67 H 0.10 0.01 -0.17 -0.55 8.60 8.00 2nluA9 GLU 67 HA -0.35 0.18 0.59 -0.75 4.29 3.96 2nluA9 GLU 67 HB2 -0.18 0.03 0.10 -0.04 2.09 2.00 2nluA9 GLU 67 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 2nluA9 GLU 67 HG2 -0.05 0.02 0.00 -0.04 2.34 2.27 2nluA9 GLU 67 HG3 -0.06 0.02 -0.17 -0.04 2.34 2.09 2nluA9 GLU 68 H 0.04 0.03 -0.32 -0.55 8.60 7.80 2nluA9 GLU 68 HA -0.01 0.23 0.65 -0.75 4.29 4.41 2nluA9 GLU 68 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 2nluA9 GLU 68 HB3 0.03 0.04 -0.00 -0.04 1.99 2.01 2nluA9 GLU 68 HG2 0.00 0.07 -0.09 -0.04 2.34 2.28 2nluA9 GLU 68 HG3 0.02 -0.11 -0.10 -0.04 2.34 2.11 2nluA9 SER 69 H 0.11 0.57 0.14 -0.55 8.46 8.73 2nluA9 SER 69 HA -0.03 0.20 0.65 -0.75 4.49 4.56 2nluA9 SER 69 HB2 0.11 -0.02 -0.04 -0.04 3.95 3.96 2nluA9 SER 69 HB3 0.30 0.10 -0.05 -0.04 3.93 4.23 2nluA9 LYS 70 H 0.08 0.18 -0.25 -0.55 8.42 7.87 2nluA9 LYS 70 HA 0.26 0.05 0.32 -0.75 4.32 4.20 2nluA9 LYS 70 HB2 0.13 -0.03 0.05 -0.04 1.87 1.98 2nluA9 LYS 70 HB3 0.11 0.26 0.25 -0.04 1.79 2.37 2nluA9 LYS 70 HG2 0.02 -0.04 -0.17 -0.04 1.46 1.24 2nluA9 LYS 70 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 2nluA9 LYS 70 HD2 -0.02 0.10 -0.36 -0.04 1.69 1.37 2nluA9 LYS 70 HD3 -0.01 -0.23 -0.18 -0.04 1.68 1.22 2nluA9 LYS 70 HE2 -0.09 0.01 0.03 -0.04 2.99 2.91 2nluA9 LYS 70 HE3 -0.05 0.15 -0.02 -0.04 2.99 3.03 2nluA9 GLU 71 H -0.02 0.18 -0.36 -0.55 8.60 7.85 2nluA9 GLU 71 HA 0.01 0.09 0.29 -0.75 4.29 3.93 2nluA9 GLU 71 HB2 -0.04 0.03 0.02 -0.04 2.09 2.05 2nluA9 GLU 71 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 2nluA9 GLU 71 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 2nluA9 GLU 71 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2nluA9 LYS 72 H -0.24 0.32 -0.39 -0.55 8.42 7.56 2nluA9 LYS 72 HA -0.22 0.10 0.56 -0.75 4.32 4.00 2nluA9 LYS 72 HB2 -0.94 0.18 0.08 -0.04 1.87 1.15 2nluA9 LYS 72 HB3 -0.60 -0.02 0.09 -0.04 1.79 1.22 2nluA9 LYS 72 HG2 -0.20 -0.06 0.01 -0.04 1.46 1.17 2nluA9 LYS 72 HG3 -0.23 -0.01 0.03 -0.04 1.46 1.20 2nluA9 LYS 72 HD2 -0.14 0.04 -0.05 -0.04 1.69 1.49 2nluA9 LYS 72 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 2nluA9 LYS 72 HE2 -0.19 0.02 0.07 -0.04 2.99 2.85 2nluA9 LYS 72 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 2nluA9 PHE 73 H -0.15 0.35 -0.43 -0.55 8.34 7.56 2nluA9 PHE 73 HA 0.02 0.19 0.80 -0.75 4.62 4.87 2nluA9 PHE 73 HB2 0.08 0.04 0.04 -0.04 3.15 3.27 2nluA9 PHE 73 HB3 0.07 -0.05 0.14 -0.04 3.06 3.17 2nluA9 PHE 73 HD2 -0.01 0.02 -0.13 -0.04 7.28 7.12 2nluA9 PHE 73 HE2 -0.11 -0.04 -0.12 -0.04 7.38 7.07 2nluA9 PHE 73 HZ -0.33 -0.03 -0.07 -0.04 7.32 6.85 2nluA9 GLY 74 H 0.05 0.22 -0.41 -0.55 8.43 7.75 2nluA9 GLY 74 HA2 0.20 0.03 0.41 -0.51 4.01 4.13 2nluA9 GLY 74 HA3 0.09 -0.00 0.36 -0.51 4.01 3.95 2nluA9 LYS 75 H 0.26 0.45 0.14 -0.55 8.42 8.71 2nluA9 LYS 75 HA 0.08 0.17 0.74 -0.75 4.32 4.56 2nluA9 LYS 75 HB2 0.04 0.04 -0.19 -0.04 1.87 1.72 2nluA9 LYS 75 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 2nluA9 LYS 75 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 2nluA9 LYS 75 HG3 -0.04 0.01 -0.13 -0.04 1.46 1.25 2nluA9 LYS 75 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 2nluA9 LYS 75 HD3 0.03 0.07 0.05 -0.04 1.68 1.78 2nluA9 LYS 75 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 2nluA9 LYS 75 HE3 0.02 0.09 0.02 -0.04 2.99 3.09 2nluA9 PRO 76 HA 0.57 0.07 0.48 -0.51 4.44 5.06 2nluA9 PRO 76 HB2 0.15 -0.04 0.07 -0.04 2.28 2.42 2nluA9 PRO 76 HB3 0.23 0.05 0.05 -0.04 2.02 2.31 2nluA9 PRO 76 HG2 0.09 0.04 -0.04 -0.04 2.03 2.07 2nluA9 PRO 76 HG3 0.12 0.07 -0.02 -0.04 2.03 2.15 2nluA9 PRO 76 HD2 0.08 0.13 0.09 -0.04 3.68 3.94 2nluA9 PRO 76 HD3 0.13 0.21 -0.15 -0.04 3.65 3.79 2nluA9 ASN 77 H 0.19 0.14 0.10 -0.55 8.53 8.41 2nluA9 ASN 77 HA 0.07 -0.02 0.27 -0.75 4.76 4.33 2nluA9 ASN 77 HB2 0.03 0.36 0.12 -0.04 2.88 3.35 2nluA9 ASN 77 HB3 0.02 -0.04 0.22 -0.04 2.79 2.95 2nluA9 ASN 77 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2nluA9 ASN 77 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 2nluA9 LYS 78 H 0.04 0.04 -0.45 -0.55 8.42 7.49 2nluA9 LYS 78 HA -0.10 0.18 0.68 -0.75 4.32 4.33 2nluA9 LYS 78 HB2 -0.54 0.25 0.05 -0.04 1.87 1.60 2nluA9 LYS 78 HB3 -0.96 -0.10 0.18 -0.04 1.79 0.87 2nluA9 LYS 78 HG2 -0.47 0.03 0.08 -0.04 1.46 1.06 2nluA9 LYS 78 HG3 -0.20 -0.09 0.10 -0.04 1.46 1.23 2nluA9 LYS 78 HD2 -0.11 -0.01 0.04 -0.04 1.69 1.56 2nluA9 LYS 78 HD3 -0.18 0.08 -0.00 -0.04 1.68 1.54 2nluA9 LYS 78 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.82 2nluA9 LYS 78 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 2nluA9 ARG 79 H 0.02 0.48 -0.70 -0.55 8.46 7.71 2nluA9 ARG 79 HA 0.04 0.10 0.30 -0.75 4.34 4.02 2nluA9 ARG 79 HB2 0.07 0.18 0.31 -0.04 1.90 2.43 2nluA9 ARG 79 HB3 0.05 -0.10 0.16 -0.04 1.80 1.87 2nluA9 ARG 79 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 2nluA9 ARG 79 HG3 0.00 -0.02 -0.48 -0.04 1.67 1.13 2nluA9 ARG 79 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 2nluA9 ARG 79 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2nluA9 LYS 80 H 0.05 0.22 0.14 -0.55 8.42 8.28 2nluA9 LYS 80 HA 0.07 0.09 0.29 -0.75 4.32 4.02 2nluA9 LYS 80 HB2 0.02 0.07 0.08 -0.04 1.87 1.99 2nluA9 LYS 80 HB3 0.02 0.04 0.09 -0.04 1.79 1.89 2nluA9 LYS 80 HG2 0.03 -0.07 0.12 -0.04 1.46 1.50 2nluA9 LYS 80 HG3 0.03 0.07 -0.10 -0.04 1.46 1.41 2nluA9 LYS 80 HD2 0.00 0.04 -0.00 -0.04 1.69 1.68 2nluA9 LYS 80 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2nluA9 LYS 80 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2nluA9 LYS 80 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2nluA9 GLY 81 H 0.08 0.07 -0.13 -0.55 8.43 7.91 2nluA9 GLY 81 HA2 0.06 0.25 0.49 -0.51 4.01 4.30 2nluA9 GLY 81 HA3 0.09 0.07 0.18 -0.51 4.01 3.84 2nluA9 PHE 82 H 0.25 0.19 -0.22 -0.55 8.34 8.01 2nluA9 PHE 82 HA 0.10 0.00 0.46 -0.75 4.62 4.44 2nluA9 PHE 82 HB2 0.08 0.01 0.13 -0.04 3.15 3.32 2nluA9 PHE 82 HB3 0.06 0.23 0.02 -0.04 3.06 3.34 2nluA9 PHE 82 HD2 0.08 -0.10 -0.08 -0.04 7.28 7.14 2nluA9 PHE 82 HE2 0.07 -0.05 -0.07 -0.04 7.38 7.29 2nluA9 PHE 82 HZ 0.09 0.08 -0.00 -0.04 7.32 7.45 2nluA9 SER 83 H 0.24 0.38 -0.29 -0.55 8.46 8.24 2nluA9 SER 83 HA 0.09 0.03 0.34 -0.75 4.49 4.20 2nluA9 SER 83 HB2 0.09 0.05 0.10 -0.04 3.95 4.15 2nluA9 SER 83 HB3 0.08 0.02 0.04 -0.04 3.93 4.03 2nluA9 GLU 84 H 0.10 0.62 -0.19 -0.55 8.60 8.58 2nluA9 GLU 84 HA 0.34 0.01 0.47 -0.75 4.29 4.36 2nluA9 GLU 84 HB2 0.11 0.01 0.16 -0.04 2.09 2.32 2nluA9 GLU 84 HB3 0.05 0.14 0.23 -0.04 1.99 2.37 2nluA9 GLU 84 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 2nluA9 GLU 84 HG3 0.32 -0.06 0.06 -0.04 2.34 2.62 2nluA9 GLY 85 H 0.04 0.44 -0.17 -0.55 8.43 8.20 2nluA9 GLY 85 HA2 0.22 0.08 0.32 -0.51 4.01 4.12 2nluA9 GLY 85 HA3 0.11 -0.01 0.24 -0.51 4.01 3.83 2nluA9 LEU 86 H -0.11 0.52 -0.16 -0.55 8.37 8.08 2nluA9 LEU 86 HA -0.02 0.04 0.39 -0.75 4.35 4.00 2nluA9 LEU 86 HB2 -0.42 0.11 0.12 -0.04 1.64 1.41 2nluA9 LEU 86 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 2nluA9 LEU 86 HG -0.07 -0.00 0.02 -0.04 1.64 1.54 2nluA9 LEU 86 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 2nluA9 LEU 86 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2nluA9 TRP 87 H 0.24 0.54 -0.23 -0.55 7.97 7.97 2nluA9 TRP 87 HA 0.02 0.01 0.43 -0.75 4.62 4.32 2nluA9 TRP 87 HB2 0.01 -0.01 0.13 -0.04 3.23 3.32 2nluA9 TRP 87 HB3 0.02 0.12 0.26 -0.04 3.23 3.58 2nluA9 TRP 87 HD1 0.02 -0.02 0.02 -0.04 7.22 7.20 2nluA9 TRP 87 HE1 0.02 0.00 -0.04 -0.04 10.20 10.13 2nluA9 TRP 87 HE3 0.00 0.02 0.05 -0.04 7.59 7.62 2nluA9 TRP 87 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 2nluA9 TRP 87 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 2nluA9 TRP 87 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2nluA9 GLU 88 H 0.12 0.77 -0.01 -0.55 8.60 8.93 2nluA9 GLU 88 HA -0.52 0.02 0.33 -0.75 4.29 3.36 2nluA9 GLU 88 HB2 0.41 0.11 0.12 -0.04 2.09 2.69 2nluA9 GLU 88 HB3 0.16 -0.04 0.03 -0.04 1.99 2.09 2nluA9 GLU 88 HG2 -0.03 0.12 0.09 -0.04 2.34 2.48 2nluA9 GLU 88 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2nluA9 ILE 89 H 0.04 0.33 -0.54 -0.55 8.25 7.53 2nluA9 ILE 89 HA -0.03 0.06 0.63 -0.75 4.18 4.08 2nluA9 ILE 89 HB 0.04 0.15 0.19 -0.04 1.89 2.22 2nluA9 ILE 89 HG12 -0.09 -0.08 0.01 -0.04 1.49 1.29 2nluA9 ILE 89 HG13 -0.05 -0.03 0.06 -0.04 1.21 1.14 2nluA9 ILE 89 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.95 2nluA9 ILE 89 HD13 -0.20 0.03 -0.11 -0.04 0.88 0.56 2nluA9 GLU 90 H 0.02 0.40 -0.10 -0.55 8.60 8.37 2nluA9 GLU 90 HA 0.04 0.02 0.51 -0.75 4.29 4.10 2nluA9 GLU 90 HB2 0.11 -0.00 0.12 -0.04 2.09 2.27 2nluA9 GLU 90 HB3 0.16 0.11 0.24 -0.04 1.99 2.46 2nluA9 GLU 90 HG2 0.11 0.01 -0.12 -0.04 2.34 2.29 2nluA9 GLU 90 HG3 0.08 -0.04 0.07 -0.04 2.34 2.41 2nluA9 ASN 91 H -0.15 0.43 -0.25 -0.55 8.53 8.01 2nluA9 ASN 91 HA -0.04 0.16 0.73 -0.75 4.76 4.86 2nluA9 ASN 91 HB2 -0.10 -0.05 0.10 -0.04 2.88 2.79 2nluA9 ASN 91 HB3 -0.14 -0.04 -0.03 -0.04 2.79 2.54 2nluA9 ASN 91 HD21 -0.89 0.56 -0.14 -0.04 7.03 6.53 2nluA9 ASN 91 HD22 -1.05 -0.13 -0.12 -0.04 7.74 6.39 2nluA9 ASN 92 H -0.06 0.21 -0.67 -0.55 8.53 7.46 2nluA9 ASN 92 HA -0.09 0.12 0.34 -0.75 4.76 4.37 2nluA9 ASN 92 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.83 2nluA9 ASN 92 HB3 -0.03 0.06 0.22 -0.04 2.79 3.00 2nluA9 ASN 92 HD21 0.01 0.23 0.02 -0.04 7.03 7.25 2nluA9 ASN 92 HD22 -0.01 -0.11 -0.05 -0.04 7.74 7.53 2nluA9 PRO 93 HA -0.04 0.13 0.55 -0.51 4.44 4.57 2nluA9 PRO 93 HB2 -0.04 -0.04 0.15 -0.04 2.28 2.32 2nluA9 PRO 93 HB3 -0.05 0.05 0.14 -0.04 2.02 2.12 2nluA9 PRO 93 HG2 -0.05 -0.02 -0.03 -0.04 2.03 1.89 2nluA9 PRO 93 HG3 -0.07 0.01 0.07 -0.04 2.03 2.01 2nluA9 PRO 93 HD2 -0.08 0.05 0.19 -0.04 3.68 3.81 2nluA9 PRO 93 HD3 -0.10 0.23 0.17 -0.04 3.65 3.91 2nluA9 THR 94 H -0.04 0.14 -0.67 -0.55 8.28 7.15 2nluA9 THR 94 HA -0.03 0.10 0.66 -0.75 4.39 4.37 2nluA9 THR 94 HB -0.05 -0.02 0.04 -0.04 4.32 4.26 2nluA9 THR 94 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.96 2nluA9 VAL 95 H -0.02 0.21 0.00 -0.55 8.24 7.89 2nluA9 VAL 95 HA -0.00 0.19 0.90 -0.75 4.13 4.47 2nluA9 VAL 95 HB -0.01 -0.04 0.12 -0.04 2.12 2.14 2nluA9 VAL 95 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2nluA9 VAL 95 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 2nluA9 LYS 96 H 0.01 0.25 -0.00 -0.55 8.42 8.13 2nluA9 LYS 96 HA 0.01 0.10 0.77 -0.75 4.32 4.44 2nluA9 LYS 96 HB2 -0.00 0.03 -0.03 -0.04 1.87 1.83 2nluA9 LYS 96 HB3 0.01 0.02 0.18 -0.04 1.79 1.97 2nluA9 LYS 96 HG2 0.02 0.02 -0.15 -0.04 1.46 1.31 2nluA9 LYS 96 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.39 2nluA9 LYS 96 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2nluA9 LYS 96 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 2nluA9 LYS 96 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2nluA9 LYS 96 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2nluA9 ALA 97 H 0.01 0.18 0.04 -0.55 8.40 8.09 2nluA9 ALA 97 HA 0.01 0.24 0.84 -0.75 4.34 4.68 2nluA9 ALA 97 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 2nluA9 SER 98 H 0.04 0.11 0.08 -0.55 8.46 8.14 2nluA9 SER 98 HA 0.11 0.28 0.84 -0.75 4.49 4.96 2nluA9 SER 98 HB2 0.07 0.02 -0.00 -0.04 3.95 4.00 2nluA9 SER 98 HB3 0.09 0.00 0.17 -0.04 3.93 4.15 2nluA9 GLY 99 H 0.08 0.18 -0.43 -0.55 8.43 7.72 2nluA9 GLY 99 HA2 0.03 0.06 0.53 -0.51 4.01 4.12 2nluA9 GLY 99 HA3 0.04 0.03 0.28 -0.51 4.01 3.86 2nluA9 TYR 100 H -0.08 0.20 0.16 -0.55 8.29 8.02 2nluA9 TYR 100 HA -0.01 0.13 0.24 -0.75 4.56 4.16 2nluA9 TYR 100 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 2nluA9 TYR 100 HB3 -0.01 0.13 -0.24 -0.04 2.98 2.82 2nluA9 TYR 100 HD2 -0.01 -0.02 -0.27 -0.04 7.15 6.81 2nluA9 TYR 100 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80