============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 4.486 5.205 3.188 -99.200 -91.000 PHE 16 1.000 4.600 22.277 -7.182 -99.200 -91.000 PHE 17 1.000 1.600 20.171 -1.768 -99.200 -91.000 PHE 32 1.000 -7.566 14.874 -12.538 -99.200 -91.000 PHE 45 1.000 -9.517 10.770 -16.072 -99.200 -91.000 TYR 47 0.840 3.732 8.457 -18.863 -99.200 -91.000 HIS 72 0.900 -3.198 17.762 -22.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2nA17 GLU 21 H -0.01 0.17 -0.07 -0.55 8.60 8.14 1l2nA17 GLU 21 HA -0.01 0.00 0.19 -0.75 4.29 3.72 1l2nA17 GLU 21 HB2 0.03 -0.10 0.18 -0.04 2.09 2.16 1l2nA17 GLU 21 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1l2nA17 GLU 21 HG2 0.02 -0.13 0.06 -0.04 2.34 2.24 1l2nA17 GLU 21 HG3 0.01 0.07 0.02 -0.04 2.34 2.39 1l2nA17 THR 22 H 0.03 0.03 0.14 -0.55 8.28 7.93 1l2nA17 THR 22 HA -0.12 0.10 0.51 -0.75 4.39 4.12 1l2nA17 THR 22 HB -0.01 0.11 -0.41 -0.04 4.32 3.96 1l2nA17 THR 22 HG23 0.03 0.04 -0.20 -0.04 1.22 1.04 1l2nA17 HIS 23 H -0.09 0.21 0.09 -0.55 8.41 8.07 1l2nA17 HIS 23 HA 0.02 -0.05 0.68 -0.75 4.63 4.52 1l2nA17 HIS 23 HB2 0.01 0.02 0.14 -0.04 3.26 3.39 1l2nA17 HIS 23 HB3 0.02 0.09 0.07 -0.04 3.20 3.33 1l2nA17 HIS 23 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 1l2nA17 HIS 23 HE1 0.01 0.06 -0.06 -0.04 7.75 7.71 1l2nA17 ILE 24 H 0.10 0.32 0.28 -0.55 8.25 8.40 1l2nA17 ILE 24 HA 0.07 0.11 0.54 -0.75 4.18 4.15 1l2nA17 ILE 24 HB 0.05 -0.06 0.06 -0.04 1.89 1.89 1l2nA17 ILE 24 HG12 0.05 -0.02 -0.34 -0.04 1.49 1.14 1l2nA17 ILE 24 HG13 0.06 0.12 -0.28 -0.04 1.21 1.07 1l2nA17 ILE 24 HG23 0.05 -0.02 -0.27 -0.04 0.93 0.64 1l2nA17 ILE 24 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.86 1l2nA17 ASN 25 H 0.05 0.14 0.19 -0.55 8.53 8.37 1l2nA17 ASN 25 HA 0.07 -0.01 0.99 -0.75 4.76 5.05 1l2nA17 ASN 25 HB2 0.08 0.08 0.03 -0.04 2.88 3.02 1l2nA17 ASN 25 HB3 0.06 -0.01 0.08 -0.04 2.79 2.88 1l2nA17 ASN 25 HD21 0.06 0.10 -0.36 -0.04 7.03 6.79 1l2nA17 ASN 25 HD22 0.04 -0.02 -0.18 -0.04 7.74 7.54 1l2nA17 LEU 26 H 0.10 0.84 0.51 -0.55 8.37 9.26 1l2nA17 LEU 26 HA 0.07 0.37 1.12 -0.75 4.35 5.15 1l2nA17 LEU 26 HB2 0.07 0.02 -0.03 -0.04 1.64 1.65 1l2nA17 LEU 26 HB3 0.09 0.04 0.03 -0.04 1.64 1.76 1l2nA17 LEU 26 HG 0.08 -0.00 -0.22 -0.04 1.64 1.46 1l2nA17 LEU 26 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.80 1l2nA17 LEU 26 HD23 0.11 -0.01 -0.22 -0.04 0.89 0.73 1l2nA17 LYS 27 H 0.06 0.47 0.26 -0.55 8.42 8.66 1l2nA17 LYS 27 HA 0.10 0.20 1.02 -0.75 4.32 4.88 1l2nA17 LYS 27 HB2 0.07 0.02 -0.01 -0.04 1.87 1.91 1l2nA17 LYS 27 HB3 0.04 -0.00 0.13 -0.04 1.79 1.91 1l2nA17 LYS 27 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.35 1l2nA17 LYS 27 HG3 0.02 -0.08 -0.21 -0.04 1.46 1.16 1l2nA17 LYS 27 HD2 0.11 0.09 -0.16 -0.04 1.69 1.69 1l2nA17 LYS 27 HD3 0.18 0.02 0.20 -0.04 1.68 2.05 1l2nA17 LYS 27 HE2 0.10 -0.03 -0.19 -0.04 2.99 2.84 1l2nA17 LYS 27 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.77 1l2nA17 VAL 28 H 0.09 0.46 0.23 -0.55 8.24 8.46 1l2nA17 VAL 28 HA 0.06 0.14 1.07 -0.75 4.13 4.64 1l2nA17 VAL 28 HB 0.16 0.01 0.05 -0.04 2.12 2.29 1l2nA17 VAL 28 HG13 0.12 -0.05 -0.17 -0.04 0.97 0.82 1l2nA17 VAL 28 HG23 0.11 0.00 -0.05 -0.04 0.95 0.98 1l2nA17 SER 29 H 0.00 0.67 0.49 -0.55 8.46 9.07 1l2nA17 SER 29 HA 0.02 0.18 1.12 -0.75 4.49 5.05 1l2nA17 SER 29 HB2 -0.06 0.02 -0.04 -0.04 3.95 3.83 1l2nA17 SER 29 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 1l2nA17 ASP 30 H -0.02 0.34 0.12 -0.55 8.40 8.30 1l2nA17 ASP 30 HA -0.16 0.04 0.60 -0.75 4.63 4.36 1l2nA17 ASP 30 HB2 0.03 -0.26 0.12 -0.04 2.71 2.55 1l2nA17 ASP 30 HB3 0.02 0.18 0.23 -0.04 2.70 3.09 1l2nA17 GLY 31 H -0.16 0.16 0.10 -0.55 8.43 7.97 1l2nA17 GLY 31 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 1l2nA17 GLY 31 HA3 0.02 -0.01 0.37 -0.51 4.01 3.88 1l2nA17 SER 32 H 0.01 -0.04 -0.09 -0.55 8.46 7.79 1l2nA17 SER 32 HA 0.01 0.28 0.99 -0.75 4.49 5.01 1l2nA17 SER 32 HB2 0.01 -0.07 -0.02 -0.04 3.95 3.83 1l2nA17 SER 32 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 1l2nA17 SER 33 H 0.01 -0.11 -0.29 -0.55 8.46 7.53 1l2nA17 SER 33 HA 0.02 0.23 0.85 -0.75 4.49 4.84 1l2nA17 SER 33 HB2 0.04 -0.10 0.07 -0.04 3.95 3.92 1l2nA17 SER 33 HB3 0.05 -0.02 -0.10 -0.04 3.93 3.83 1l2nA17 GLU 34 H 0.03 0.32 0.14 -0.55 8.60 8.55 1l2nA17 GLU 34 HA 0.06 0.29 1.13 -0.75 4.29 5.01 1l2nA17 GLU 34 HB2 0.10 0.01 0.04 -0.04 2.09 2.21 1l2nA17 GLU 34 HB3 0.13 0.01 0.01 -0.04 1.99 2.10 1l2nA17 GLU 34 HG2 0.02 -0.18 0.01 -0.04 2.34 2.14 1l2nA17 GLU 34 HG3 0.02 0.02 -0.54 -0.04 2.34 1.80 1l2nA17 ILE 35 H 0.08 0.76 0.37 -0.55 8.25 8.91 1l2nA17 ILE 35 HA -0.42 0.18 0.83 -0.75 4.18 4.02 1l2nA17 ILE 35 HB -0.01 -0.06 -0.19 -0.04 1.89 1.59 1l2nA17 ILE 35 HG12 -0.15 0.14 0.03 -0.04 1.49 1.47 1l2nA17 ILE 35 HG13 -0.02 -0.00 -0.07 -0.04 1.21 1.08 1l2nA17 ILE 35 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.65 1l2nA17 ILE 35 HD13 -0.42 0.01 0.05 -0.04 0.88 0.48 1l2nA17 PHE 36 H -1.16 0.27 0.15 -0.55 8.34 7.05 1l2nA17 PHE 36 HA -0.08 0.19 0.98 -0.75 4.62 4.96 1l2nA17 PHE 36 HB2 -0.15 0.02 0.00 -0.04 3.15 2.98 1l2nA17 PHE 36 HB3 -0.10 0.04 0.01 -0.04 3.06 2.97 1l2nA17 PHE 36 HD2 -0.18 -0.00 -0.24 -0.04 7.28 6.82 1l2nA17 PHE 36 HE2 -0.12 0.04 -0.05 -0.04 7.38 7.20 1l2nA17 PHE 36 HZ -0.09 0.02 0.00 -0.04 7.32 7.21 1l2nA17 PHE 37 H 0.13 0.71 0.38 -0.55 8.34 9.01 1l2nA17 PHE 37 HA 0.05 0.10 0.63 -0.75 4.62 4.65 1l2nA17 PHE 37 HB2 -0.02 -0.08 -0.13 -0.04 3.15 2.88 1l2nA17 PHE 37 HB3 -0.01 0.11 0.02 -0.04 3.06 3.14 1l2nA17 PHE 37 HD2 -0.05 -0.08 0.04 -0.04 7.28 7.15 1l2nA17 PHE 37 HE2 -0.09 -0.01 0.04 -0.04 7.38 7.27 1l2nA17 PHE 37 HZ -0.11 -0.01 0.04 -0.04 7.32 7.20 1l2nA17 LYS 38 H 0.23 0.17 0.21 -0.55 8.42 8.48 1l2nA17 LYS 38 HA 0.09 0.01 0.97 -0.75 4.32 4.64 1l2nA17 LYS 38 HB2 0.08 0.00 0.13 -0.04 1.87 2.04 1l2nA17 LYS 38 HB3 0.05 0.08 -0.01 -0.04 1.79 1.87 1l2nA17 LYS 38 HG2 0.08 -0.05 -0.01 -0.04 1.46 1.44 1l2nA17 LYS 38 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.49 1l2nA17 LYS 38 HD2 0.05 0.02 -0.02 -0.04 1.69 1.69 1l2nA17 LYS 38 HD3 0.05 0.02 -0.07 -0.04 1.68 1.65 1l2nA17 LYS 38 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.95 1l2nA17 LYS 38 HE3 0.06 0.00 -0.02 -0.04 2.99 2.98 1l2nA17 ILE 39 H 0.05 0.63 0.47 -0.55 8.25 8.84 1l2nA17 ILE 39 HA -0.02 0.15 0.78 -0.75 4.18 4.34 1l2nA17 ILE 39 HB 0.04 0.07 -0.00 -0.04 1.89 1.95 1l2nA17 ILE 39 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.35 1l2nA17 ILE 39 HG13 0.01 0.30 -0.20 -0.04 1.21 1.29 1l2nA17 ILE 39 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.78 1l2nA17 ILE 39 HD13 0.09 -0.03 -0.28 -0.04 0.88 0.63 1l2nA17 LYS 40 H -0.08 0.18 0.06 -0.55 8.42 8.03 1l2nA17 LYS 40 HA -0.22 0.11 0.92 -0.75 4.32 4.38 1l2nA17 LYS 40 HB2 -0.29 0.02 0.19 -0.04 1.87 1.75 1l2nA17 LYS 40 HB3 -1.53 0.01 0.12 -0.04 1.79 0.36 1l2nA17 LYS 40 HG2 -0.21 -0.09 -0.25 -0.04 1.46 0.87 1l2nA17 LYS 40 HG3 -0.24 0.03 -0.01 -0.04 1.46 1.21 1l2nA17 LYS 40 HD2 -1.07 -0.01 -0.01 -0.04 1.69 0.57 1l2nA17 LYS 40 HD3 -0.22 0.03 -0.11 -0.04 1.68 1.33 1l2nA17 LYS 40 HE2 -0.18 0.00 -0.01 -0.04 2.99 2.75 1l2nA17 LYS 40 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.84 1l2nA17 LYS 41 H 0.08 0.30 -0.22 -0.55 8.42 8.02 1l2nA17 LYS 41 HA 0.14 0.04 0.41 -0.75 4.32 4.16 1l2nA17 LYS 41 HB2 0.04 -0.05 -0.51 -0.04 1.87 1.32 1l2nA17 LYS 41 HB3 0.05 -0.03 -0.15 -0.04 1.79 1.62 1l2nA17 LYS 41 HG2 0.05 -0.12 0.09 -0.04 1.46 1.44 1l2nA17 LYS 41 HG3 0.11 0.04 0.24 -0.04 1.46 1.80 1l2nA17 LYS 41 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1l2nA17 LYS 41 HD3 0.04 -0.05 -0.00 -0.04 1.68 1.62 1l2nA17 LYS 41 HE2 0.13 0.13 0.09 -0.04 2.99 3.29 1l2nA17 LYS 41 HE3 0.05 -0.03 0.03 -0.04 2.99 2.99 1l2nA17 THR 42 H 0.06 -0.03 0.22 -0.55 8.28 7.98 1l2nA17 THR 42 HA 0.05 0.13 0.64 -0.75 4.39 4.46 1l2nA17 THR 42 HB 0.04 0.08 -0.04 -0.04 4.32 4.36 1l2nA17 THR 42 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1l2nA17 THR 43 H 0.03 0.03 0.05 -0.55 8.28 7.85 1l2nA17 THR 43 HA 0.02 0.12 0.33 -0.75 4.39 4.11 1l2nA17 THR 43 HB 0.02 0.08 0.10 -0.04 4.32 4.47 1l2nA17 THR 43 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1l2nA17 PRO 44 HA 0.04 0.10 0.57 -0.51 4.44 4.64 1l2nA17 PRO 44 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.19 1l2nA17 PRO 44 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 1l2nA17 PRO 44 HG2 0.03 -0.17 -0.52 -0.04 2.03 1.33 1l2nA17 PRO 44 HG3 0.04 0.01 0.07 -0.04 2.03 2.10 1l2nA17 PRO 44 HD2 0.02 0.21 0.12 -0.04 3.68 3.99 1l2nA17 PRO 44 HD3 0.03 0.18 -0.11 -0.04 3.65 3.71 1l2nA17 LEU 45 H 0.01 0.22 -0.05 -0.55 8.37 8.00 1l2nA17 LEU 45 HA -0.02 0.05 0.27 -0.75 4.35 3.89 1l2nA17 LEU 45 HB2 -0.04 0.10 0.02 -0.04 1.64 1.67 1l2nA17 LEU 45 HB3 -0.02 -0.07 0.17 -0.04 1.64 1.68 1l2nA17 LEU 45 HG -0.01 -0.00 -0.08 -0.04 1.64 1.51 1l2nA17 LEU 45 HD13 -0.02 0.05 0.03 -0.04 0.93 0.95 1l2nA17 LEU 45 HD23 0.00 -0.06 -0.08 -0.04 0.89 0.70 1l2nA17 ARG 46 H 0.01 0.03 -0.47 -0.55 8.46 7.48 1l2nA17 ARG 46 HA 0.00 0.13 0.40 -0.75 4.34 4.12 1l2nA17 ARG 46 HB2 0.01 0.01 -0.06 -0.04 1.90 1.82 1l2nA17 ARG 46 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 1l2nA17 ARG 46 HG2 -0.01 -0.05 -0.09 -0.04 1.67 1.48 1l2nA17 ARG 46 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 1l2nA17 ARG 46 HD2 0.00 0.02 -0.03 -0.04 3.22 3.18 1l2nA17 ARG 46 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 1l2nA17 ARG 47 H 0.03 0.14 -0.38 -0.55 8.46 7.69 1l2nA17 ARG 47 HA 0.04 0.06 0.37 -0.75 4.34 4.06 1l2nA17 ARG 47 HB2 0.04 0.09 0.39 -0.04 1.90 2.39 1l2nA17 ARG 47 HB3 0.06 -0.14 0.06 -0.04 1.80 1.74 1l2nA17 ARG 47 HG2 0.04 -0.03 -0.11 -0.04 1.67 1.53 1l2nA17 ARG 47 HG3 0.04 0.10 -0.26 -0.04 1.67 1.52 1l2nA17 ARG 47 HD2 0.04 0.03 -0.12 -0.04 3.22 3.13 1l2nA17 ARG 47 HD3 0.06 -0.09 -0.13 -0.04 3.22 3.02 1l2nA17 LEU 48 H 0.07 0.30 0.10 -0.55 8.37 8.29 1l2nA17 LEU 48 HA 0.16 -0.16 0.31 -0.75 4.35 3.90 1l2nA17 LEU 48 HB2 0.07 -0.01 -0.03 -0.04 1.64 1.62 1l2nA17 LEU 48 HB3 0.07 0.12 -0.18 -0.04 1.64 1.61 1l2nA17 LEU 48 HG 0.17 -0.12 0.01 -0.04 1.64 1.67 1l2nA17 LEU 48 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.85 1l2nA17 LEU 48 HD23 -0.04 0.03 -0.19 -0.04 0.89 0.65 1l2nA17 MET 49 H 0.08 0.32 -0.87 -0.55 8.47 7.45 1l2nA17 MET 49 HA 0.22 -0.03 0.24 -0.75 4.52 4.19 1l2nA17 MET 49 HB2 0.03 0.07 0.11 -0.04 2.15 2.32 1l2nA17 MET 49 HB3 0.05 0.01 -0.04 -0.04 2.03 2.01 1l2nA17 MET 49 HG2 0.01 -0.06 0.05 -0.04 2.63 2.59 1l2nA17 MET 49 HG3 -0.06 0.07 0.04 -0.04 2.56 2.57 1l2nA17 MET 49 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 1l2nA17 GLU 50 H 0.08 0.72 -0.14 -0.55 8.60 8.72 1l2nA17 GLU 50 HA 0.02 0.18 0.83 -0.75 4.29 4.57 1l2nA17 GLU 50 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 1l2nA17 GLU 50 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 1l2nA17 GLU 50 HG2 -0.01 0.01 0.03 -0.04 2.34 2.34 1l2nA17 GLU 50 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 1l2nA17 ALA 51 H 0.08 0.64 0.01 -0.55 8.40 8.58 1l2nA17 ALA 51 HA 0.05 0.10 0.34 -0.75 4.34 4.07 1l2nA17 ALA 51 HB3 0.10 0.00 -0.16 -0.04 1.41 1.31 1l2nA17 PHE 52 H 0.27 0.25 0.10 -0.55 8.34 8.41 1l2nA17 PHE 52 HA 0.04 -0.01 0.34 -0.75 4.62 4.23 1l2nA17 PHE 52 HB2 0.06 -0.05 0.02 -0.04 3.15 3.13 1l2nA17 PHE 52 HB3 0.07 0.11 0.08 -0.04 3.06 3.27 1l2nA17 PHE 52 HD2 0.08 0.08 -0.17 -0.04 7.28 7.23 1l2nA17 PHE 52 HE2 0.19 0.05 -0.16 -0.04 7.38 7.42 1l2nA17 PHE 52 HZ 0.11 0.07 -0.06 -0.04 7.32 7.41 1l2nA17 ALA 53 H -0.12 0.28 -1.00 -0.55 8.40 7.01 1l2nA17 ALA 53 HA -0.76 -0.10 0.67 -0.75 4.34 3.39 1l2nA17 ALA 53 HB3 -0.20 0.07 0.12 -0.04 1.41 1.37 1l2nA17 LYS 54 H -0.09 0.62 -0.33 -0.55 8.42 8.06 1l2nA17 LYS 54 HA -0.06 0.13 0.73 -0.75 4.32 4.36 1l2nA17 LYS 54 HB2 -0.03 0.07 0.05 -0.04 1.87 1.93 1l2nA17 LYS 54 HB3 -0.00 0.03 0.20 -0.04 1.79 1.97 1l2nA17 LYS 54 HG2 -0.03 -0.00 0.11 -0.04 1.46 1.51 1l2nA17 LYS 54 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.35 1l2nA17 LYS 54 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.53 1l2nA17 LYS 54 HD3 0.01 0.01 -0.31 -0.04 1.68 1.35 1l2nA17 LYS 54 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1l2nA17 LYS 54 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1l2nA17 ARG 55 H -0.06 0.13 -0.12 -0.55 8.46 7.86 1l2nA17 ARG 55 HA -0.02 0.24 0.83 -0.75 4.34 4.63 1l2nA17 ARG 55 HB2 0.01 -0.01 -0.07 -0.04 1.90 1.79 1l2nA17 ARG 55 HB3 0.02 -0.06 0.00 -0.04 1.80 1.72 1l2nA17 ARG 55 HG2 -0.02 0.02 -0.38 -0.04 1.67 1.25 1l2nA17 ARG 55 HG3 0.00 -0.06 -0.34 -0.04 1.67 1.23 1l2nA17 ARG 55 HD2 -0.02 0.02 0.02 -0.04 3.22 3.21 1l2nA17 ARG 55 HD3 -0.04 0.05 -0.00 -0.04 3.22 3.19 1l2nA17 GLN 56 H -0.09 0.44 0.14 -0.55 8.47 8.42 1l2nA17 GLN 56 HA -0.02 0.14 0.74 -0.75 4.36 4.47 1l2nA17 GLN 56 HB2 0.10 -0.02 0.07 -0.04 2.15 2.26 1l2nA17 GLN 56 HB3 -0.02 0.16 0.09 -0.04 2.02 2.22 1l2nA17 GLN 56 HG2 0.05 -0.06 0.03 -0.04 2.40 2.38 1l2nA17 GLN 56 HG3 0.14 0.08 -0.03 -0.04 2.39 2.54 1l2nA17 GLN 56 HE21 0.08 0.21 -0.20 -0.04 6.97 7.02 1l2nA17 GLN 56 HE22 0.00 -0.22 -0.17 -0.04 7.69 7.26 1l2nA17 GLY 57 H -0.39 0.35 0.22 -0.55 8.43 8.06 1l2nA17 GLY 57 HA2 -0.23 0.01 0.37 -0.51 4.01 3.66 1l2nA17 GLY 57 HA3 -0.27 0.26 0.43 -0.51 4.01 3.92 1l2nA17 LYS 58 H -0.09 0.01 -1.25 -0.55 8.42 6.53 1l2nA17 LYS 58 HA -0.05 0.07 0.28 -0.75 4.32 3.87 1l2nA17 LYS 58 HB2 -0.04 0.15 -0.15 -0.04 1.87 1.79 1l2nA17 LYS 58 HB3 -0.03 -0.04 -0.09 -0.04 1.79 1.59 1l2nA17 LYS 58 HG2 -0.03 -0.04 0.00 -0.04 1.46 1.35 1l2nA17 LYS 58 HG3 -0.04 0.16 -0.09 -0.04 1.46 1.45 1l2nA17 LYS 58 HD2 -0.02 0.04 0.03 -0.04 1.69 1.69 1l2nA17 LYS 58 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 1l2nA17 LYS 58 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 1l2nA17 LYS 58 HE3 -0.02 0.05 0.04 -0.04 2.99 3.01 1l2nA17 GLU 59 H -0.04 0.49 -0.05 -0.55 8.60 8.45 1l2nA17 GLU 59 HA -0.01 0.15 0.59 -0.75 4.29 4.26 1l2nA17 GLU 59 HB2 -0.01 0.05 0.13 -0.04 2.09 2.23 1l2nA17 GLU 59 HB3 -0.00 -0.17 0.01 -0.04 1.99 1.79 1l2nA17 GLU 59 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1l2nA17 GLU 59 HG3 -0.01 0.06 0.06 -0.04 2.34 2.41 1l2nA17 MET 60 H -0.05 0.21 -0.53 -0.55 8.47 7.56 1l2nA17 MET 60 HA -0.03 -0.02 0.26 -0.75 4.52 3.98 1l2nA17 MET 60 HB2 -0.02 0.24 -0.07 -0.04 2.15 2.26 1l2nA17 MET 60 HB3 -0.01 0.04 -0.09 -0.04 2.03 1.93 1l2nA17 MET 60 HG2 0.01 -0.06 0.09 -0.04 2.63 2.63 1l2nA17 MET 60 HG3 0.01 -0.05 0.08 -0.04 2.56 2.56 1l2nA17 MET 60 HE3 -0.04 0.04 0.09 -0.04 2.10 2.14 1l2nA17 ASP 61 H 0.00 -0.04 -0.77 -0.55 8.40 7.04 1l2nA17 ASP 61 HA 0.01 0.23 0.75 -0.75 4.63 4.86 1l2nA17 ASP 61 HB2 0.01 -0.04 -0.04 -0.04 2.71 2.59 1l2nA17 ASP 61 HB3 0.01 -0.10 -0.04 -0.04 2.70 2.53 1l2nA17 SER 62 H 0.04 0.15 -0.20 -0.55 8.46 7.90 1l2nA17 SER 62 HA 0.02 -0.17 1.03 -0.75 4.49 4.61 1l2nA17 SER 62 HB2 0.10 -0.02 -0.07 -0.04 3.95 3.92 1l2nA17 SER 62 HB3 0.10 0.35 -0.36 -0.04 3.93 3.97 1l2nA17 LEU 63 H -0.07 -0.08 0.11 -0.55 8.37 7.78 1l2nA17 LEU 63 HA 0.01 0.16 0.55 -0.75 4.35 4.32 1l2nA17 LEU 63 HB2 -0.20 -0.02 0.11 -0.04 1.64 1.48 1l2nA17 LEU 63 HB3 0.08 0.06 0.01 -0.04 1.64 1.76 1l2nA17 LEU 63 HG -0.04 -0.11 -0.17 -0.04 1.64 1.28 1l2nA17 LEU 63 HD13 0.01 -0.04 0.02 -0.04 0.93 0.87 1l2nA17 LEU 63 HD23 0.04 -0.04 -0.52 -0.04 0.89 0.32 1l2nA17 ARG 64 H -0.17 0.47 -0.12 -0.55 8.46 8.09 1l2nA17 ARG 64 HA -0.33 0.12 0.47 -0.75 4.34 3.84 1l2nA17 ARG 64 HB2 -0.04 -0.05 -1.02 -0.04 1.90 0.75 1l2nA17 ARG 64 HB3 0.02 -0.21 -0.08 -0.04 1.80 1.49 1l2nA17 ARG 64 HG2 -0.09 0.01 -0.07 -0.04 1.67 1.47 1l2nA17 ARG 64 HG3 -0.06 0.27 -0.00 -0.04 1.67 1.84 1l2nA17 ARG 64 HD2 -0.03 -0.08 -0.10 -0.04 3.22 2.98 1l2nA17 ARG 64 HD3 -0.02 -0.01 -0.23 -0.04 3.22 2.92 1l2nA17 PHE 65 H -0.47 0.28 0.18 -0.55 8.34 7.77 1l2nA17 PHE 65 HA -0.17 0.15 0.69 -0.75 4.62 4.55 1l2nA17 PHE 65 HB2 -0.04 0.00 0.18 -0.04 3.15 3.25 1l2nA17 PHE 65 HB3 -0.09 -0.04 -0.03 -0.04 3.06 2.86 1l2nA17 PHE 65 HD2 -0.22 -0.05 -0.04 -0.04 7.28 6.93 1l2nA17 PHE 65 HE2 0.12 -0.03 -0.02 -0.04 7.38 7.41 1l2nA17 PHE 65 HZ 0.12 -0.02 0.03 -0.04 7.32 7.41 1l2nA17 LEU 66 H 0.04 0.85 0.47 -0.55 8.37 9.18 1l2nA17 LEU 66 HA 0.10 -0.03 0.82 -0.75 4.35 4.50 1l2nA17 LEU 66 HB2 0.07 -0.01 -0.04 -0.04 1.64 1.61 1l2nA17 LEU 66 HB3 0.11 0.11 -0.10 -0.04 1.64 1.71 1l2nA17 LEU 66 HG 0.11 -0.57 0.04 -0.04 1.64 1.17 1l2nA17 LEU 66 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 1l2nA17 LEU 66 HD23 0.11 0.10 -0.55 -0.04 0.89 0.51 1l2nA17 TYR 67 H 0.19 -0.43 0.23 -0.55 8.29 7.73 1l2nA17 TYR 67 HA 0.01 0.12 1.00 -0.75 4.56 4.94 1l2nA17 TYR 67 HB2 0.01 -0.05 -0.44 -0.04 3.06 2.53 1l2nA17 TYR 67 HB3 0.01 -0.22 -0.31 -0.04 2.98 2.43 1l2nA17 TYR 67 HD2 0.01 -0.12 -0.46 -0.04 7.15 6.54 1l2nA17 TYR 67 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1l2nA17 ASP 68 H 0.22 -0.32 0.10 -0.55 8.40 7.85 1l2nA17 ASP 68 HA 0.04 0.33 0.91 -0.75 4.63 5.15 1l2nA17 ASP 68 HB2 0.32 -0.09 0.02 -0.04 2.71 2.92 1l2nA17 ASP 68 HB3 0.13 0.06 0.01 -0.04 2.70 2.86 1l2nA17 GLY 69 H 0.10 0.05 0.10 -0.55 8.43 8.14 1l2nA17 GLY 69 HA2 0.04 0.12 0.47 -0.51 4.01 4.13 1l2nA17 GLY 69 HA3 0.04 0.15 0.39 -0.51 4.01 4.08 1l2nA17 ILE 70 H 0.07 -0.16 0.15 -0.55 8.25 7.76 1l2nA17 ILE 70 HA 0.02 0.20 0.46 -0.75 4.18 4.11 1l2nA17 ILE 70 HB 0.02 0.06 0.19 -0.04 1.89 2.12 1l2nA17 ILE 70 HG12 0.03 0.15 -0.30 -0.04 1.49 1.33 1l2nA17 ILE 70 HG13 0.06 -0.42 -0.14 -0.04 1.21 0.66 1l2nA17 ILE 70 HG23 0.02 0.05 0.16 -0.04 0.93 1.11 1l2nA17 ILE 70 HD13 0.01 0.03 -0.02 -0.04 0.88 0.86 1l2nA17 ARG 71 H 0.05 0.09 0.13 -0.55 8.46 8.17 1l2nA17 ARG 71 HA 0.08 0.10 0.62 -0.75 4.34 4.38 1l2nA17 ARG 71 HB2 0.09 0.09 0.30 -0.04 1.90 2.34 1l2nA17 ARG 71 HB3 0.05 -0.05 0.08 -0.04 1.80 1.84 1l2nA17 ARG 71 HG2 0.03 -0.20 -0.71 -0.04 1.67 0.75 1l2nA17 ARG 71 HG3 0.04 0.21 -0.02 -0.04 1.67 1.85 1l2nA17 ARG 71 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 1l2nA17 ARG 71 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 1l2nA17 ILE 72 H 0.10 -0.45 -0.02 -0.55 8.25 7.32 1l2nA17 ILE 72 HA 0.02 0.32 0.93 -0.75 4.18 4.70 1l2nA17 ILE 72 HB -0.09 0.13 0.09 -0.04 1.89 1.99 1l2nA17 ILE 72 HG12 0.06 -0.01 -0.14 -0.04 1.49 1.35 1l2nA17 ILE 72 HG13 0.16 -0.49 0.11 -0.04 1.21 0.95 1l2nA17 ILE 72 HG23 -0.03 0.09 0.02 -0.04 0.93 0.97 1l2nA17 ILE 72 HD13 0.03 0.05 -0.02 -0.04 0.88 0.89 1l2nA17 GLN 73 H -0.04 0.23 0.17 -0.55 8.47 8.28 1l2nA17 GLN 73 HA 0.17 0.23 0.86 -0.75 4.36 4.87 1l2nA17 GLN 73 HB2 -0.00 0.03 -0.01 -0.04 2.15 2.12 1l2nA17 GLN 73 HB3 0.04 -0.19 0.04 -0.04 2.02 1.86 1l2nA17 GLN 73 HG2 0.00 -0.03 -0.11 -0.04 2.40 2.22 1l2nA17 GLN 73 HG3 0.06 0.15 -0.26 -0.04 2.39 2.31 1l2nA17 GLN 73 HE21 0.08 0.06 -0.82 -0.04 6.97 6.25 1l2nA17 GLN 73 HE22 0.05 0.20 -0.21 -0.04 7.69 7.68 1l2nA17 ALA 74 H 0.15 0.11 0.14 -0.55 8.40 8.25 1l2nA17 ALA 74 HA 0.04 0.20 0.67 -0.75 4.34 4.50 1l2nA17 ALA 74 HB3 0.19 0.05 0.33 -0.04 1.41 1.94 1l2nA17 ASP 75 H 0.05 0.19 0.15 -0.55 8.40 8.24 1l2nA17 ASP 75 HA -0.00 0.22 0.78 -0.75 4.63 4.87 1l2nA17 ASP 75 HB2 0.02 0.00 0.16 -0.04 2.71 2.86 1l2nA17 ASP 75 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.63 1l2nA17 GLN 76 H -0.01 0.30 -0.77 -0.55 8.47 7.44 1l2nA17 GLN 76 HA -0.00 -0.16 0.39 -0.75 4.36 3.83 1l2nA17 GLN 76 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.06 1l2nA17 GLN 76 HB3 -0.02 0.07 -0.06 -0.04 2.02 1.97 1l2nA17 GLN 76 HG2 -0.03 -0.03 0.15 -0.04 2.40 2.44 1l2nA17 GLN 76 HG3 -0.04 0.07 -0.01 -0.04 2.39 2.38 1l2nA17 GLN 76 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 1l2nA17 GLN 76 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 1l2nA17 THR 77 H -0.02 -0.00 -0.64 -0.55 8.28 7.07 1l2nA17 THR 77 HA -0.01 0.30 0.80 -0.75 4.39 4.71 1l2nA17 THR 77 HB -0.02 -0.12 0.01 -0.04 4.32 4.16 1l2nA17 THR 77 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1l2nA17 PRO 78 HA -0.00 0.10 0.54 -0.51 4.44 4.58 1l2nA17 PRO 78 HB2 -0.00 0.09 0.03 -0.04 2.28 2.35 1l2nA17 PRO 78 HB3 -0.00 0.06 0.11 -0.04 2.02 2.14 1l2nA17 PRO 78 HG2 -0.01 0.07 0.07 -0.04 2.03 2.13 1l2nA17 PRO 78 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1l2nA17 PRO 78 HD2 -0.01 0.08 0.24 -0.04 3.68 3.94 1l2nA17 PRO 78 HD3 -0.01 0.26 0.28 -0.04 3.65 4.14 1l2nA17 GLU 79 H -0.01 0.11 -0.19 -0.55 8.60 7.97 1l2nA17 GLU 79 HA -0.01 0.24 0.62 -0.75 4.29 4.39 1l2nA17 GLU 79 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.08 1l2nA17 GLU 79 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.94 1l2nA17 GLU 79 HG2 -0.01 0.03 0.04 -0.04 2.34 2.37 1l2nA17 GLU 79 HG3 -0.01 0.05 0.08 -0.04 2.34 2.42 1l2nA17 ASP 80 H -0.01 0.13 -0.55 -0.55 8.40 7.43 1l2nA17 ASP 80 HA -0.00 0.24 0.84 -0.75 4.63 4.96 1l2nA17 ASP 80 HB2 -0.01 -0.09 0.07 -0.04 2.71 2.63 1l2nA17 ASP 80 HB3 -0.00 0.03 0.10 -0.04 2.70 2.79 1l2nA17 LEU 81 H 0.00 0.47 0.11 -0.55 8.37 8.41 1l2nA17 LEU 81 HA 0.01 0.07 0.25 -0.75 4.35 3.92 1l2nA17 LEU 81 HB2 0.02 -0.16 -0.03 -0.04 1.64 1.42 1l2nA17 LEU 81 HB3 0.01 0.12 0.07 -0.04 1.64 1.80 1l2nA17 LEU 81 HG 0.00 -0.03 0.10 -0.04 1.64 1.67 1l2nA17 LEU 81 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1l2nA17 LEU 81 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 1l2nA17 ASP 82 H 0.00 0.04 -0.64 -0.55 8.40 7.26 1l2nA17 ASP 82 HA -0.00 0.06 0.35 -0.75 4.63 4.28 1l2nA17 ASP 82 HB2 -0.00 0.21 0.09 -0.04 2.71 2.97 1l2nA17 ASP 82 HB3 -0.00 0.03 -0.15 -0.04 2.70 2.53 1l2nA17 MET 83 H 0.00 0.11 -0.60 -0.55 8.47 7.43 1l2nA17 MET 83 HA -0.00 0.14 0.85 -0.75 4.52 4.75 1l2nA17 MET 83 HB2 -0.00 -0.17 0.31 -0.04 2.15 2.25 1l2nA17 MET 83 HB3 -0.00 -0.06 0.06 -0.04 2.03 1.99 1l2nA17 MET 83 HG2 -0.00 -0.14 -0.15 -0.04 2.63 2.30 1l2nA17 MET 83 HG3 -0.00 0.08 0.15 -0.04 2.56 2.75 1l2nA17 MET 83 HE3 -0.00 -0.01 -0.19 -0.04 2.10 1.85 1l2nA17 GLU 84 H 0.00 0.09 0.20 -0.55 8.60 8.35 1l2nA17 GLU 84 HA 0.01 0.06 0.35 -0.75 4.29 3.96 1l2nA17 GLU 84 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1l2nA17 GLU 84 HB3 0.02 -0.08 -0.12 -0.04 1.99 1.77 1l2nA17 GLU 84 HG2 0.03 -0.00 -0.03 -0.04 2.34 2.30 1l2nA17 GLU 84 HG3 0.02 -0.06 0.07 -0.04 2.34 2.33 1l2nA17 ASP 85 H 0.02 0.11 -0.02 -0.55 8.40 7.97 1l2nA17 ASP 85 HA 0.03 0.15 0.67 -0.75 4.63 4.72 1l2nA17 ASP 85 HB2 0.03 -0.05 0.15 -0.04 2.71 2.80 1l2nA17 ASP 85 HB3 0.02 0.12 -0.01 -0.04 2.70 2.80 1l2nA17 ASN 86 H 0.04 0.15 -0.15 -0.55 8.53 8.02 1l2nA17 ASN 86 HA 0.04 0.10 0.47 -0.75 4.76 4.62 1l2nA17 ASN 86 HB2 0.03 -0.07 -0.35 -0.04 2.88 2.45 1l2nA17 ASN 86 HB3 0.04 -0.05 0.05 -0.04 2.79 2.80 1l2nA17 ASN 86 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.95 1l2nA17 ASN 86 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1l2nA17 ASP 87 H 0.05 0.51 0.24 -0.55 8.40 8.65 1l2nA17 ASP 87 HA 0.05 -0.01 0.81 -0.75 4.63 4.73 1l2nA17 ASP 87 HB2 0.05 0.21 0.13 -0.04 2.71 3.06 1l2nA17 ASP 87 HB3 0.06 0.30 0.30 -0.04 2.70 3.31 1l2nA17 ILE 88 H 0.07 0.16 0.27 -0.55 8.25 8.20 1l2nA17 ILE 88 HA 0.04 0.27 0.77 -0.75 4.18 4.51 1l2nA17 ILE 88 HB 0.01 0.11 0.20 -0.04 1.89 2.18 1l2nA17 ILE 88 HG12 -0.05 0.05 -0.33 -0.04 1.49 1.12 1l2nA17 ILE 88 HG13 -0.04 0.02 -0.06 -0.04 1.21 1.09 1l2nA17 ILE 88 HG23 0.04 0.09 -0.53 -0.04 0.93 0.48 1l2nA17 ILE 88 HD13 0.05 -0.03 0.03 -0.04 0.88 0.89 1l2nA17 ILE 89 H 0.02 0.50 0.43 -0.55 8.25 8.65 1l2nA17 ILE 89 HA 0.02 0.14 0.76 -0.75 4.18 4.35 1l2nA17 ILE 89 HB 0.01 0.02 -0.05 -0.04 1.89 1.83 1l2nA17 ILE 89 HG12 0.10 0.06 -0.17 -0.04 1.49 1.43 1l2nA17 ILE 89 HG13 0.06 -0.12 -0.60 -0.04 1.21 0.50 1l2nA17 ILE 89 HG23 0.07 0.02 0.10 -0.04 0.93 1.09 1l2nA17 ILE 89 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 1l2nA17 GLU 90 H -0.01 0.42 0.39 -0.55 8.60 8.85 1l2nA17 GLU 90 HA -0.08 0.34 1.25 -0.75 4.29 5.06 1l2nA17 GLU 90 HB2 -0.11 -0.02 -0.04 -0.04 2.09 1.88 1l2nA17 GLU 90 HB3 -0.05 0.10 0.07 -0.04 1.99 2.08 1l2nA17 GLU 90 HG2 -0.09 -0.12 -0.21 -0.04 2.34 1.88 1l2nA17 GLU 90 HG3 -0.23 0.06 -0.27 -0.04 2.34 1.86 1l2nA17 ALA 91 H -0.08 0.81 0.35 -0.55 8.40 8.92 1l2nA17 ALA 91 HA -0.23 0.26 0.99 -0.75 4.34 4.61 1l2nA17 ALA 91 HB3 -0.44 -0.03 -0.01 -0.04 1.41 0.89 1l2nA17 HIS 92 H -0.01 0.61 0.20 -0.55 8.41 8.66 1l2nA17 HIS 92 HA -0.02 -0.04 0.61 -0.75 4.63 4.43 1l2nA17 HIS 92 HB2 -0.05 0.06 0.07 -0.04 3.26 3.30 1l2nA17 HIS 92 HB3 -0.05 0.09 0.12 -0.04 3.20 3.32 1l2nA17 HIS 92 HD2 -0.01 -0.07 0.13 -0.04 6.97 6.97 1l2nA17 HIS 92 HE1 -0.02 0.06 -0.05 -0.04 7.75 7.70 1l2nA17 ARG 93 H 0.18 0.14 0.21 -0.55 8.46 8.44 1l2nA17 ARG 93 HA 0.03 0.01 0.78 -0.75 4.34 4.41 1l2nA17 ARG 93 HB2 0.02 0.19 0.12 -0.04 1.90 2.19 1l2nA17 ARG 93 HB3 0.06 -0.02 0.11 -0.04 1.80 1.91 1l2nA17 ARG 93 HG2 0.02 0.05 0.06 -0.04 1.67 1.76 1l2nA17 ARG 93 HG3 0.03 -0.09 0.19 -0.04 1.67 1.75 1l2nA17 ARG 93 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.01 1l2nA17 ARG 93 HD3 -0.01 -0.00 -0.50 -0.04 3.22 2.67 1l2nA17 GLU 94 H -0.02 0.27 0.13 -0.55 8.60 8.43 1l2nA17 GLU 94 HA -0.04 0.14 0.53 -0.75 4.29 4.17 1l2nA17 GLU 94 HB2 -0.11 0.04 -0.33 -0.04 2.09 1.65 1l2nA17 GLU 94 HB3 -0.15 -0.10 -0.24 -0.04 1.99 1.46 1l2nA17 GLU 94 HG2 -0.05 0.03 -0.10 -0.04 2.34 2.18 1l2nA17 GLU 94 HG3 -0.04 0.02 -0.06 -0.04 2.34 2.21 1l2nA17 GLN 95 H -0.01 0.23 -0.01 -0.55 8.47 8.13 1l2nA17 GLN 95 HA -0.00 0.10 0.58 -0.75 4.36 4.28 1l2nA17 GLN 95 HB2 0.00 0.14 -0.11 -0.04 2.15 2.14 1l2nA17 GLN 95 HB3 0.00 0.08 0.02 -0.04 2.02 2.08 1l2nA17 GLN 95 HG2 0.00 -0.06 -0.16 -0.04 2.40 2.14 1l2nA17 GLN 95 HG3 0.01 0.09 -0.00 -0.04 2.39 2.45 1l2nA17 GLN 95 HE21 0.00 0.11 0.01 -0.04 6.97 7.06 1l2nA17 GLN 95 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.63 1l2nA17 ILE 96 H -0.00 0.22 0.01 -0.55 8.25 7.93 1l2nA17 ILE 96 HA -0.00 0.24 0.67 -0.75 4.18 4.33 1l2nA17 ILE 96 HB 0.00 0.03 0.07 -0.04 1.89 1.95 1l2nA17 ILE 96 HG12 -0.00 -0.04 -0.07 -0.04 1.49 1.34 1l2nA17 ILE 96 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.17 1l2nA17 ILE 96 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 1l2nA17 ILE 96 HD13 -0.01 0.03 -0.20 -0.04 0.88 0.66