============================================================================= 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 10.620 4.485 -3.173 -99.200 -91.000 PHE 16 1.000 15.883 5.778 -18.335 -99.200 -91.000 PHE 17 1.000 11.566 10.626 -14.777 -99.200 -91.000 PHE 32 1.000 1.320 4.590 -22.303 -99.200 -91.000 PHE 45 1.000 -4.380 -2.302 -20.812 -99.200 -91.000 TYR 47 0.840 5.959 -8.515 -19.750 -99.200 -91.000 HIS 72 0.900 3.228 -1.627 -29.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2nA16 GLU 21 H 0.02 0.32 0.18 -0.55 8.60 8.57 1l2nA16 GLU 21 HA 0.02 -0.09 0.17 -0.75 4.29 3.64 1l2nA16 GLU 21 HB2 0.02 0.07 -0.01 -0.04 2.09 2.12 1l2nA16 GLU 21 HB3 0.03 -0.14 0.07 -0.04 1.99 1.90 1l2nA16 GLU 21 HG2 0.01 -0.06 0.05 -0.04 2.34 2.31 1l2nA16 GLU 21 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1l2nA16 THR 22 H 0.04 -0.05 0.11 -0.55 8.28 7.83 1l2nA16 THR 22 HA 0.05 0.21 0.92 -0.75 4.39 4.81 1l2nA16 THR 22 HB 0.02 0.02 -0.08 -0.04 4.32 4.25 1l2nA16 THR 22 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 1l2nA16 HIS 23 H 0.12 0.20 0.06 -0.55 8.41 8.26 1l2nA16 HIS 23 HA 0.02 -0.10 0.53 -0.75 4.63 4.32 1l2nA16 HIS 23 HB2 0.02 -0.01 0.05 -0.04 3.26 3.28 1l2nA16 HIS 23 HB3 0.01 0.01 0.15 -0.04 3.20 3.33 1l2nA16 HIS 23 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 1l2nA16 HIS 23 HE1 0.04 -0.10 -0.17 -0.04 7.75 7.47 1l2nA16 ILE 24 H 0.29 0.23 0.26 -0.55 8.25 8.48 1l2nA16 ILE 24 HA -0.06 0.11 0.59 -0.75 4.18 4.07 1l2nA16 ILE 24 HB 0.02 -0.05 0.07 -0.04 1.89 1.88 1l2nA16 ILE 24 HG12 0.07 0.00 -0.40 -0.04 1.49 1.12 1l2nA16 ILE 24 HG13 0.08 0.20 -0.25 -0.04 1.21 1.19 1l2nA16 ILE 24 HG23 -0.00 -0.02 -0.45 -0.04 0.93 0.42 1l2nA16 ILE 24 HD13 0.04 -0.10 -0.04 -0.04 0.88 0.74 1l2nA16 ASN 25 H 0.05 0.13 0.18 -0.55 8.53 8.34 1l2nA16 ASN 25 HA 0.13 -0.01 0.93 -0.75 4.76 5.05 1l2nA16 ASN 25 HB2 0.09 0.07 0.06 -0.04 2.88 3.06 1l2nA16 ASN 25 HB3 0.06 -0.01 0.09 -0.04 2.79 2.89 1l2nA16 ASN 25 HD21 0.02 -0.02 0.11 -0.04 7.03 7.09 1l2nA16 ASN 25 HD22 0.02 0.05 0.04 -0.04 7.74 7.80 1l2nA16 LEU 26 H 0.14 0.84 0.49 -0.55 8.37 9.28 1l2nA16 LEU 26 HA 0.09 0.36 1.02 -0.75 4.35 5.07 1l2nA16 LEU 26 HB2 0.09 0.04 -0.05 -0.04 1.64 1.68 1l2nA16 LEU 26 HB3 0.11 0.02 -0.02 -0.04 1.64 1.72 1l2nA16 LEU 26 HG 0.11 0.07 -0.26 -0.04 1.64 1.51 1l2nA16 LEU 26 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.83 1l2nA16 LEU 26 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.74 1l2nA16 LYS 27 H 0.10 0.51 0.32 -0.55 8.42 8.79 1l2nA16 LYS 27 HA 0.17 0.15 1.09 -0.75 4.32 4.98 1l2nA16 LYS 27 HB2 0.11 -0.02 -0.11 -0.04 1.87 1.81 1l2nA16 LYS 27 HB3 0.09 -0.04 0.13 -0.04 1.79 1.93 1l2nA16 LYS 27 HG2 0.30 0.17 0.15 -0.04 1.46 2.03 1l2nA16 LYS 27 HG3 0.14 -0.04 -0.05 -0.04 1.46 1.47 1l2nA16 LYS 27 HD2 0.09 -0.10 -0.49 -0.04 1.69 1.16 1l2nA16 LYS 27 HD3 0.16 0.16 -0.24 -0.04 1.68 1.71 1l2nA16 LYS 27 HE2 0.07 -0.00 -0.14 -0.04 2.99 2.87 1l2nA16 LYS 27 HE3 0.08 -0.00 -0.11 -0.04 2.99 2.93 1l2nA16 VAL 28 H 0.13 0.55 0.31 -0.55 8.24 8.69 1l2nA16 VAL 28 HA 0.07 0.23 1.15 -0.75 4.13 4.83 1l2nA16 VAL 28 HB 0.12 0.01 0.05 -0.04 2.12 2.25 1l2nA16 VAL 28 HG13 0.14 -0.02 -0.24 -0.04 0.97 0.80 1l2nA16 VAL 28 HG23 0.15 -0.01 -0.10 -0.04 0.95 0.94 1l2nA16 SER 29 H 0.00 0.56 0.46 -0.55 8.46 8.94 1l2nA16 SER 29 HA 0.03 0.17 1.21 -0.75 4.49 5.16 1l2nA16 SER 29 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.95 1l2nA16 SER 29 HB3 0.03 0.01 -0.03 -0.04 3.93 3.90 1l2nA16 ASP 30 H -0.00 0.35 0.09 -0.55 8.40 8.29 1l2nA16 ASP 30 HA -0.08 0.22 0.83 -0.75 4.63 4.84 1l2nA16 ASP 30 HB2 -0.10 -0.05 0.13 -0.04 2.71 2.65 1l2nA16 ASP 30 HB3 0.03 0.22 0.09 -0.04 2.70 3.00 1l2nA16 GLY 31 H -0.24 0.22 0.20 -0.55 8.43 8.06 1l2nA16 GLY 31 HA2 -0.13 0.07 0.37 -0.51 4.01 3.81 1l2nA16 GLY 31 HA3 -0.12 -0.02 0.39 -0.51 4.01 3.74 1l2nA16 SER 32 H -0.03 -0.03 -0.05 -0.55 8.46 7.80 1l2nA16 SER 32 HA -0.01 0.29 1.01 -0.75 4.49 5.03 1l2nA16 SER 32 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.83 1l2nA16 SER 32 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 1l2nA16 SER 33 H 0.00 -0.08 -0.30 -0.55 8.46 7.55 1l2nA16 SER 33 HA 0.03 0.23 0.82 -0.75 4.49 4.81 1l2nA16 SER 33 HB2 0.06 0.01 -0.04 -0.04 3.95 3.94 1l2nA16 SER 33 HB3 0.10 -0.06 0.08 -0.04 3.93 4.01 1l2nA16 GLU 34 H 0.01 0.34 0.05 -0.55 8.60 8.46 1l2nA16 GLU 34 HA 0.05 0.35 1.03 -0.75 4.29 4.96 1l2nA16 GLU 34 HB2 0.03 -0.12 0.03 -0.04 2.09 2.00 1l2nA16 GLU 34 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 1l2nA16 GLU 34 HG2 0.13 0.15 -0.17 -0.04 2.34 2.41 1l2nA16 GLU 34 HG3 0.08 -0.07 -0.01 -0.04 2.34 2.31 1l2nA16 ILE 35 H 0.04 0.43 0.32 -0.55 8.25 8.49 1l2nA16 ILE 35 HA -0.53 0.21 0.86 -0.75 4.18 3.98 1l2nA16 ILE 35 HB -0.07 0.02 -0.17 -0.04 1.89 1.64 1l2nA16 ILE 35 HG12 0.02 0.02 -0.00 -0.04 1.49 1.48 1l2nA16 ILE 35 HG13 -0.69 0.00 0.21 -0.04 1.21 0.69 1l2nA16 ILE 35 HG23 0.12 -0.02 -0.17 -0.04 0.93 0.82 1l2nA16 ILE 35 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 1l2nA16 PHE 36 H -0.91 0.27 0.19 -0.55 8.34 7.34 1l2nA16 PHE 36 HA 0.07 0.15 1.02 -0.75 4.62 5.10 1l2nA16 PHE 36 HB2 -0.06 0.02 -0.01 -0.04 3.15 3.06 1l2nA16 PHE 36 HB3 -0.01 0.03 0.03 -0.04 3.06 3.08 1l2nA16 PHE 36 HD2 -0.10 0.04 -0.13 -0.04 7.28 7.04 1l2nA16 PHE 36 HE2 -0.07 0.03 -0.01 -0.04 7.38 7.30 1l2nA16 PHE 36 HZ -0.04 0.02 0.02 -0.04 7.32 7.28 1l2nA16 PHE 37 H 0.25 0.67 0.39 -0.55 8.34 9.10 1l2nA16 PHE 37 HA 0.10 0.15 0.82 -0.75 4.62 4.94 1l2nA16 PHE 37 HB2 0.03 -0.07 -0.06 -0.04 3.15 3.02 1l2nA16 PHE 37 HB3 0.04 0.11 -0.01 -0.04 3.06 3.16 1l2nA16 PHE 37 HD2 -0.01 -0.08 -0.10 -0.04 7.28 7.05 1l2nA16 PHE 37 HE2 -0.05 -0.01 -0.00 -0.04 7.38 7.27 1l2nA16 PHE 37 HZ -0.04 0.01 0.01 -0.04 7.32 7.25 1l2nA16 LYS 38 H 0.26 0.17 0.21 -0.55 8.42 8.50 1l2nA16 LYS 38 HA 0.16 0.03 0.97 -0.75 4.32 4.73 1l2nA16 LYS 38 HB2 0.15 0.01 0.08 -0.04 1.87 2.06 1l2nA16 LYS 38 HB3 0.20 0.07 0.01 -0.04 1.79 2.04 1l2nA16 LYS 38 HG2 0.10 0.04 -0.02 -0.04 1.46 1.53 1l2nA16 LYS 38 HG3 0.11 -0.03 -0.15 -0.04 1.46 1.34 1l2nA16 LYS 38 HD2 0.12 -0.05 0.11 -0.04 1.69 1.83 1l2nA16 LYS 38 HD3 0.08 0.04 0.02 -0.04 1.68 1.77 1l2nA16 LYS 38 HE2 0.05 -0.01 -0.11 -0.04 2.99 2.88 1l2nA16 LYS 38 HE3 0.01 0.05 -0.00 -0.04 2.99 3.01 1l2nA16 ILE 39 H 0.16 0.60 0.40 -0.55 8.25 8.87 1l2nA16 ILE 39 HA 0.00 0.14 0.73 -0.75 4.18 4.30 1l2nA16 ILE 39 HB 0.07 0.10 -0.02 -0.04 1.89 2.00 1l2nA16 ILE 39 HG12 0.04 -0.04 -0.16 -0.04 1.49 1.28 1l2nA16 ILE 39 HG13 0.05 0.23 -0.18 -0.04 1.21 1.27 1l2nA16 ILE 39 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1l2nA16 ILE 39 HD13 0.14 -0.03 -0.53 -0.04 0.88 0.41 1l2nA16 LYS 40 H -0.06 0.18 0.04 -0.55 8.42 8.02 1l2nA16 LYS 40 HA -0.15 0.12 0.92 -0.75 4.32 4.44 1l2nA16 LYS 40 HB2 -0.13 0.01 0.13 -0.04 1.87 1.84 1l2nA16 LYS 40 HB3 -0.09 0.02 0.16 -0.04 1.79 1.84 1l2nA16 LYS 40 HG2 -0.24 0.02 -0.01 -0.04 1.46 1.19 1l2nA16 LYS 40 HG3 -0.76 0.02 -0.01 -0.04 1.46 0.66 1l2nA16 LYS 40 HD2 -1.11 0.08 -0.35 -0.04 1.69 0.26 1l2nA16 LYS 40 HD3 -0.30 -0.12 -0.24 -0.04 1.68 0.98 1l2nA16 LYS 40 HE2 -0.16 0.01 -0.05 -0.04 2.99 2.75 1l2nA16 LYS 40 HE3 -0.22 0.02 -0.08 -0.04 2.99 2.66 1l2nA16 LYS 41 H 0.11 0.30 -0.23 -0.55 8.42 8.05 1l2nA16 LYS 41 HA 0.05 0.04 0.28 -0.75 4.32 3.95 1l2nA16 LYS 41 HB2 0.02 -0.01 -0.56 -0.04 1.87 1.27 1l2nA16 LYS 41 HB3 0.03 -0.04 -0.19 -0.04 1.79 1.56 1l2nA16 LYS 41 HG2 0.02 -0.20 0.10 -0.04 1.46 1.34 1l2nA16 LYS 41 HG3 0.02 0.17 0.17 -0.04 1.46 1.78 1l2nA16 LYS 41 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 1l2nA16 LYS 41 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1l2nA16 LYS 41 HE2 -0.00 0.20 -0.01 -0.04 2.99 3.14 1l2nA16 LYS 41 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1l2nA16 THR 42 H 0.04 -0.06 0.20 -0.55 8.28 7.91 1l2nA16 THR 42 HA 0.05 0.15 0.67 -0.75 4.39 4.52 1l2nA16 THR 42 HB 0.04 0.11 0.03 -0.04 4.32 4.45 1l2nA16 THR 42 HG23 0.03 -0.07 0.03 -0.04 1.22 1.17 1l2nA16 THR 43 H 0.03 0.02 0.04 -0.55 8.28 7.82 1l2nA16 THR 43 HA 0.02 0.15 0.34 -0.75 4.39 4.14 1l2nA16 THR 43 HB 0.01 0.09 0.10 -0.04 4.32 4.49 1l2nA16 THR 43 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1l2nA16 PRO 44 HA 0.06 0.09 0.55 -0.51 4.44 4.62 1l2nA16 PRO 44 HB2 0.07 -0.02 -0.07 -0.04 2.28 2.22 1l2nA16 PRO 44 HB3 0.06 0.01 0.17 -0.04 2.02 2.22 1l2nA16 PRO 44 HG2 0.04 -0.20 -0.43 -0.04 2.03 1.40 1l2nA16 PRO 44 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 1l2nA16 PRO 44 HD2 0.03 0.20 0.04 -0.04 3.68 3.91 1l2nA16 PRO 44 HD3 0.03 0.20 -0.16 -0.04 3.65 3.69 1l2nA16 LEU 45 H 0.03 0.21 -0.12 -0.55 8.37 7.94 1l2nA16 LEU 45 HA 0.02 0.08 0.31 -0.75 4.35 4.01 1l2nA16 LEU 45 HB2 -0.04 0.10 0.02 -0.04 1.64 1.68 1l2nA16 LEU 45 HB3 0.01 -0.09 0.15 -0.04 1.64 1.67 1l2nA16 LEU 45 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 1l2nA16 LEU 45 HD13 -0.01 0.06 0.04 -0.04 0.93 0.98 1l2nA16 LEU 45 HD23 0.01 -0.07 -0.04 -0.04 0.89 0.75 1l2nA16 ARG 46 H 0.01 0.04 -0.30 -0.55 8.46 7.65 1l2nA16 ARG 46 HA -0.01 0.17 0.44 -0.75 4.34 4.18 1l2nA16 ARG 46 HB2 0.00 -0.02 -0.02 -0.04 1.90 1.83 1l2nA16 ARG 46 HB3 -0.00 0.06 -0.06 -0.04 1.80 1.76 1l2nA16 ARG 46 HG2 -0.02 0.07 -0.03 -0.04 1.67 1.65 1l2nA16 ARG 46 HG3 -0.02 -0.08 -0.08 -0.04 1.67 1.45 1l2nA16 ARG 46 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1l2nA16 ARG 46 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1l2nA16 ARG 47 H 0.03 0.31 -0.37 -0.55 8.46 7.87 1l2nA16 ARG 47 HA 0.02 0.07 0.30 -0.75 4.34 3.97 1l2nA16 ARG 47 HB2 0.05 -0.10 0.28 -0.04 1.90 2.09 1l2nA16 ARG 47 HB3 0.06 -0.07 -0.06 -0.04 1.80 1.69 1l2nA16 ARG 47 HG2 0.03 -0.09 -0.14 -0.04 1.67 1.43 1l2nA16 ARG 47 HG3 0.05 0.05 -0.52 -0.04 1.67 1.20 1l2nA16 ARG 47 HD2 0.04 -0.02 -0.19 -0.04 3.22 3.00 1l2nA16 ARG 47 HD3 0.05 0.00 -0.16 -0.04 3.22 3.08 1l2nA16 LEU 48 H 0.07 0.40 0.07 -0.55 8.37 8.37 1l2nA16 LEU 48 HA 0.13 -0.14 0.30 -0.75 4.35 3.89 1l2nA16 LEU 48 HB2 0.10 0.09 0.09 -0.04 1.64 1.87 1l2nA16 LEU 48 HB3 0.14 0.10 -0.11 -0.04 1.64 1.73 1l2nA16 LEU 48 HG 0.17 -0.15 0.01 -0.04 1.64 1.63 1l2nA16 LEU 48 HD13 0.08 0.02 -0.04 -0.04 0.93 0.95 1l2nA16 LEU 48 HD23 0.06 0.02 -0.17 -0.04 0.89 0.75 1l2nA16 MET 49 H 0.06 0.24 -0.93 -0.55 8.47 7.29 1l2nA16 MET 49 HA 0.10 -0.03 0.22 -0.75 4.52 4.06 1l2nA16 MET 49 HB2 0.00 0.12 0.15 -0.04 2.15 2.39 1l2nA16 MET 49 HB3 -0.00 0.12 0.00 -0.04 2.03 2.11 1l2nA16 MET 49 HG2 -0.02 -0.05 0.04 -0.04 2.63 2.55 1l2nA16 MET 49 HG3 -0.05 -0.05 0.00 -0.04 2.56 2.42 1l2nA16 MET 49 HE3 -0.02 0.01 -0.05 -0.04 2.10 1.99 1l2nA16 GLU 50 H 0.02 0.68 -0.22 -0.55 8.60 8.53 1l2nA16 GLU 50 HA -0.05 0.18 0.82 -0.75 4.29 4.49 1l2nA16 GLU 50 HB2 -0.02 0.04 0.03 -0.04 2.09 2.10 1l2nA16 GLU 50 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 1l2nA16 GLU 50 HG2 -0.05 -0.02 -0.03 -0.04 2.34 2.20 1l2nA16 GLU 50 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.25 1l2nA16 ALA 51 H 0.03 0.56 0.01 -0.55 8.40 8.45 1l2nA16 ALA 51 HA -0.02 0.09 0.33 -0.75 4.34 3.99 1l2nA16 ALA 51 HB3 0.08 0.01 -0.14 -0.04 1.41 1.32 1l2nA16 PHE 52 H 0.22 0.34 0.08 -0.55 8.34 8.42 1l2nA16 PHE 52 HA 0.02 -0.01 0.33 -0.75 4.62 4.21 1l2nA16 PHE 52 HB2 0.05 -0.06 0.01 -0.04 3.15 3.11 1l2nA16 PHE 52 HB3 0.04 0.29 -0.01 -0.04 3.06 3.33 1l2nA16 PHE 52 HD2 0.04 -0.01 -0.11 -0.04 7.28 7.17 1l2nA16 PHE 52 HE2 0.06 -0.03 -0.19 -0.04 7.38 7.18 1l2nA16 PHE 52 HZ 0.06 0.04 -0.37 -0.04 7.32 7.00 1l2nA16 ALA 53 H -0.12 0.26 -1.10 -0.55 8.40 6.90 1l2nA16 ALA 53 HA -0.59 -0.08 0.72 -0.75 4.34 3.64 1l2nA16 ALA 53 HB3 -0.22 0.04 0.13 -0.04 1.41 1.32 1l2nA16 LYS 54 H -0.09 0.61 -0.24 -0.55 8.42 8.15 1l2nA16 LYS 54 HA -0.09 0.14 0.74 -0.75 4.32 4.36 1l2nA16 LYS 54 HB2 -0.08 0.05 0.02 -0.04 1.87 1.81 1l2nA16 LYS 54 HB3 -0.08 0.03 0.18 -0.04 1.79 1.88 1l2nA16 LYS 54 HG2 -0.09 -0.00 0.10 -0.04 1.46 1.43 1l2nA16 LYS 54 HG3 -0.11 -0.03 -0.00 -0.04 1.46 1.27 1l2nA16 LYS 54 HD2 -0.20 -0.05 -0.08 -0.04 1.69 1.32 1l2nA16 LYS 54 HD3 -0.15 -0.01 -0.23 -0.04 1.68 1.25 1l2nA16 LYS 54 HE2 -0.16 0.01 -0.03 -0.04 2.99 2.77 1l2nA16 LYS 54 HE3 -0.20 -0.01 -0.04 -0.04 2.99 2.71 1l2nA16 ARG 55 H -0.04 0.13 -0.09 -0.55 8.46 7.90 1l2nA16 ARG 55 HA -0.02 0.25 0.83 -0.75 4.34 4.65 1l2nA16 ARG 55 HB2 0.04 0.02 -0.02 -0.04 1.90 1.91 1l2nA16 ARG 55 HB3 0.07 -0.04 -0.04 -0.04 1.80 1.75 1l2nA16 ARG 55 HG2 0.02 0.07 -0.00 -0.04 1.67 1.71 1l2nA16 ARG 55 HG3 0.04 -0.05 -0.10 -0.04 1.67 1.52 1l2nA16 ARG 55 HD2 0.02 -0.04 -0.16 -0.04 3.22 3.00 1l2nA16 ARG 55 HD3 0.03 -0.02 -0.30 -0.04 3.22 2.90 1l2nA16 GLN 56 H -0.00 0.35 0.11 -0.55 8.47 8.38 1l2nA16 GLN 56 HA 0.02 0.17 0.74 -0.75 4.36 4.53 1l2nA16 GLN 56 HB2 0.26 -0.03 0.07 -0.04 2.15 2.41 1l2nA16 GLN 56 HB3 0.13 0.18 0.08 -0.04 2.02 2.36 1l2nA16 GLN 56 HG2 0.10 -0.02 0.01 -0.04 2.40 2.44 1l2nA16 GLN 56 HG3 0.27 -0.01 -0.08 -0.04 2.39 2.53 1l2nA16 GLN 56 HE21 0.02 -0.17 -0.03 -0.04 6.97 6.75 1l2nA16 GLN 56 HE22 0.03 0.08 0.01 -0.04 7.69 7.77 1l2nA16 GLY 57 H -0.32 0.29 0.14 -0.55 8.43 7.99 1l2nA16 GLY 57 HA2 -0.24 0.00 0.39 -0.51 4.01 3.66 1l2nA16 GLY 57 HA3 -0.25 0.27 0.43 -0.51 4.01 3.94 1l2nA16 LYS 58 H -0.08 0.01 -1.25 -0.55 8.42 6.54 1l2nA16 LYS 58 HA -0.05 0.08 0.26 -0.75 4.32 3.85 1l2nA16 LYS 58 HB2 -0.05 0.11 -0.15 -0.04 1.87 1.74 1l2nA16 LYS 58 HB3 -0.03 0.02 -0.07 -0.04 1.79 1.67 1l2nA16 LYS 58 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.34 1l2nA16 LYS 58 HG3 -0.03 -0.02 -0.12 -0.04 1.46 1.25 1l2nA16 LYS 58 HD2 -0.04 0.04 -0.01 -0.04 1.69 1.64 1l2nA16 LYS 58 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1l2nA16 LYS 58 HE2 -0.03 -0.01 0.04 -0.04 2.99 2.95 1l2nA16 LYS 58 HE3 -0.04 0.04 0.06 -0.04 2.99 3.01 1l2nA16 GLU 59 H -0.03 0.52 -0.14 -0.55 8.60 8.40 1l2nA16 GLU 59 HA -0.02 0.16 0.60 -0.75 4.29 4.27 1l2nA16 GLU 59 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1l2nA16 GLU 59 HB3 0.00 -0.20 -0.01 -0.04 1.99 1.74 1l2nA16 GLU 59 HG2 -0.00 0.02 0.08 -0.04 2.34 2.39 1l2nA16 GLU 59 HG3 -0.01 0.03 0.01 -0.04 2.34 2.34 1l2nA16 MET 60 H -0.05 0.18 -0.44 -0.55 8.47 7.60 1l2nA16 MET 60 HA -0.05 -0.00 0.30 -0.75 4.52 4.00 1l2nA16 MET 60 HB2 -0.03 0.07 -0.43 -0.04 2.15 1.72 1l2nA16 MET 60 HB3 -0.02 -0.05 0.16 -0.04 2.03 2.08 1l2nA16 MET 60 HG2 -0.04 -0.09 0.07 -0.04 2.63 2.53 1l2nA16 MET 60 HG3 -0.06 0.21 0.12 -0.04 2.56 2.78 1l2nA16 MET 60 HE3 -0.04 0.05 -0.03 -0.04 2.10 2.04 1l2nA16 ASP 61 H 0.00 -0.02 -0.63 -0.55 8.40 7.20 1l2nA16 ASP 61 HA 0.02 0.24 0.75 -0.75 4.63 4.88 1l2nA16 ASP 61 HB2 0.02 -0.07 -0.06 -0.04 2.71 2.55 1l2nA16 ASP 61 HB3 0.02 -0.07 0.02 -0.04 2.70 2.62 1l2nA16 SER 62 H 0.05 0.12 -0.17 -0.55 8.46 7.91 1l2nA16 SER 62 HA 0.11 -0.07 1.09 -0.75 4.49 4.86 1l2nA16 SER 62 HB2 0.15 0.03 -0.33 -0.04 3.95 3.76 1l2nA16 SER 62 HB3 0.12 -0.06 -0.15 -0.04 3.93 3.80 1l2nA16 LEU 63 H 0.15 -0.05 0.06 -0.55 8.37 7.98 1l2nA16 LEU 63 HA 0.30 0.18 0.66 -0.75 4.35 4.73 1l2nA16 LEU 63 HB2 0.13 0.01 0.18 -0.04 1.64 1.92 1l2nA16 LEU 63 HB3 0.11 0.06 0.03 -0.04 1.64 1.79 1l2nA16 LEU 63 HG 0.09 -0.08 -0.27 -0.04 1.64 1.33 1l2nA16 LEU 63 HD13 0.05 0.07 0.02 -0.04 0.93 1.04 1l2nA16 LEU 63 HD23 0.04 0.05 -0.65 -0.04 0.89 0.29 1l2nA16 ARG 64 H 0.21 0.52 -0.07 -0.55 8.46 8.57 1l2nA16 ARG 64 HA 0.07 0.26 0.90 -0.75 4.34 4.81 1l2nA16 ARG 64 HB2 0.09 -0.04 -0.69 -0.04 1.90 1.22 1l2nA16 ARG 64 HB3 0.11 -0.23 -0.09 -0.04 1.80 1.55 1l2nA16 ARG 64 HG2 -0.10 -0.04 -0.23 -0.04 1.67 1.25 1l2nA16 ARG 64 HG3 -0.04 0.08 -0.09 -0.04 1.67 1.57 1l2nA16 ARG 64 HD2 0.04 0.29 -0.10 -0.04 3.22 3.42 1l2nA16 ARG 64 HD3 -0.04 -0.08 -0.08 -0.04 3.22 2.98 1l2nA16 PHE 65 H 0.14 0.28 0.04 -0.55 8.34 8.25 1l2nA16 PHE 65 HA -0.11 0.18 0.86 -0.75 4.62 4.79 1l2nA16 PHE 65 HB2 0.03 -0.00 -0.03 -0.04 3.15 3.11 1l2nA16 PHE 65 HB3 0.10 0.02 -0.04 -0.04 3.06 3.10 1l2nA16 PHE 65 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 1l2nA16 PHE 65 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 1l2nA16 PHE 65 HZ 0.02 0.01 0.04 -0.04 7.32 7.36 1l2nA16 LEU 66 H -0.02 0.81 0.41 -0.55 8.37 9.02 1l2nA16 LEU 66 HA -0.03 0.19 0.54 -0.75 4.35 4.29 1l2nA16 LEU 66 HB2 -0.11 -0.56 0.26 -0.04 1.64 1.19 1l2nA16 LEU 66 HB3 -0.22 0.15 -0.34 -0.04 1.64 1.19 1l2nA16 LEU 66 HG -0.10 0.19 -0.31 -0.04 1.64 1.37 1l2nA16 LEU 66 HD13 -0.08 -0.02 -0.70 -0.04 0.93 0.09 1l2nA16 LEU 66 HD23 -0.28 0.01 -0.20 -0.04 0.89 0.38 1l2nA16 TYR 67 H 0.11 -0.40 0.20 -0.55 8.29 7.65 1l2nA16 TYR 67 HA -0.01 0.11 1.02 -0.75 4.56 4.93 1l2nA16 TYR 67 HB2 0.02 -0.04 -0.49 -0.04 3.06 2.50 1l2nA16 TYR 67 HB3 -0.01 -0.19 -0.15 -0.04 2.98 2.58 1l2nA16 TYR 67 HD2 0.00 -0.08 -0.20 -0.04 7.15 6.82 1l2nA16 TYR 67 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 1l2nA16 ASP 68 H 0.13 -0.28 0.12 -0.55 8.40 7.82 1l2nA16 ASP 68 HA -0.09 0.35 1.00 -0.75 4.63 5.13 1l2nA16 ASP 68 HB2 0.22 -0.10 0.07 -0.04 2.71 2.86 1l2nA16 ASP 68 HB3 0.05 0.06 -0.00 -0.04 2.70 2.77 1l2nA16 GLY 69 H 0.00 -0.01 0.11 -0.55 8.43 7.99 1l2nA16 GLY 69 HA2 -0.13 0.10 0.37 -0.51 4.01 3.84 1l2nA16 GLY 69 HA3 -0.08 0.17 0.41 -0.51 4.01 4.01 1l2nA16 ILE 70 H -0.06 -0.18 0.19 -0.55 8.25 7.66 1l2nA16 ILE 70 HA -0.07 0.23 0.51 -0.75 4.18 4.10 1l2nA16 ILE 70 HB -0.02 0.06 0.18 -0.04 1.89 2.06 1l2nA16 ILE 70 HG12 -0.01 0.16 -0.31 -0.04 1.49 1.28 1l2nA16 ILE 70 HG13 0.00 -0.44 -0.10 -0.04 1.21 0.64 1l2nA16 ILE 70 HG23 -0.03 0.10 0.15 -0.04 0.93 1.11 1l2nA16 ILE 70 HD13 0.00 0.03 -0.03 -0.04 0.88 0.85 1l2nA16 ARG 71 H -0.15 0.05 0.13 -0.55 8.46 7.94 1l2nA16 ARG 71 HA -0.35 0.19 0.54 -0.75 4.34 3.97 1l2nA16 ARG 71 HB2 -0.17 0.14 -0.05 -0.04 1.90 1.78 1l2nA16 ARG 71 HB3 -0.57 0.06 0.28 -0.04 1.80 1.53 1l2nA16 ARG 71 HG2 -0.56 0.07 0.04 -0.04 1.67 1.18 1l2nA16 ARG 71 HG3 -0.26 -0.13 -0.05 -0.04 1.67 1.19 1l2nA16 ARG 71 HD2 -0.13 0.00 -0.06 -0.04 3.22 2.99 1l2nA16 ARG 71 HD3 -0.12 0.00 -0.13 -0.04 3.22 2.93 1l2nA16 ILE 72 H -0.01 -0.40 0.03 -0.55 8.25 7.33 1l2nA16 ILE 72 HA 0.06 0.33 0.87 -0.75 4.18 4.68 1l2nA16 ILE 72 HB -0.02 0.14 0.10 -0.04 1.89 2.06 1l2nA16 ILE 72 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.34 1l2nA16 ILE 72 HG13 0.12 -0.52 0.16 -0.04 1.21 0.93 1l2nA16 ILE 72 HG23 -0.01 0.07 -0.00 -0.04 0.93 0.95 1l2nA16 ILE 72 HD13 0.09 0.07 -0.00 -0.04 0.88 0.99 1l2nA16 GLN 73 H 0.02 0.27 0.18 -0.55 8.47 8.38 1l2nA16 GLN 73 HA 0.19 0.22 0.73 -0.75 4.36 4.74 1l2nA16 GLN 73 HB2 0.09 0.03 -0.07 -0.04 2.15 2.15 1l2nA16 GLN 73 HB3 0.08 -0.19 0.00 -0.04 2.02 1.87 1l2nA16 GLN 73 HG2 0.14 -0.03 -0.12 -0.04 2.40 2.34 1l2nA16 GLN 73 HG3 0.22 0.23 -0.26 -0.04 2.39 2.54 1l2nA16 GLN 73 HE21 0.06 -0.02 -0.09 -0.04 6.97 6.88 1l2nA16 GLN 73 HE22 -0.14 0.07 -0.08 -0.04 7.69 7.50 1l2nA16 ALA 74 H 0.12 0.13 0.14 -0.55 8.40 8.24 1l2nA16 ALA 74 HA -0.14 0.20 0.71 -0.75 4.34 4.35 1l2nA16 ALA 74 HB3 0.14 0.04 0.30 -0.04 1.41 1.85 1l2nA16 ASP 75 H 0.04 0.17 0.13 -0.55 8.40 8.19 1l2nA16 ASP 75 HA -0.00 0.23 0.82 -0.75 4.63 4.92 1l2nA16 ASP 75 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1l2nA16 ASP 75 HB3 0.01 0.03 -0.20 -0.04 2.70 2.50 1l2nA16 GLN 76 H 0.01 0.25 -0.70 -0.55 8.47 7.49 1l2nA16 GLN 76 HA 0.02 -0.14 0.37 -0.75 4.36 3.85 1l2nA16 GLN 76 HB2 0.05 -0.03 -0.01 -0.04 2.15 2.12 1l2nA16 GLN 76 HB3 0.03 0.06 -0.08 -0.04 2.02 1.99 1l2nA16 GLN 76 HG2 0.01 -0.04 0.13 -0.04 2.40 2.46 1l2nA16 GLN 76 HG3 0.04 0.09 -0.03 -0.04 2.39 2.45 1l2nA16 GLN 76 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 1l2nA16 GLN 76 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 1l2nA16 THR 77 H 0.00 -0.01 -0.72 -0.55 8.28 7.00 1l2nA16 THR 77 HA 0.00 0.30 0.77 -0.75 4.39 4.71 1l2nA16 THR 77 HB -0.00 -0.12 0.08 -0.04 4.32 4.23 1l2nA16 THR 77 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 1l2nA16 PRO 78 HA 0.01 0.10 0.55 -0.51 4.44 4.58 1l2nA16 PRO 78 HB2 0.00 0.08 0.07 -0.04 2.28 2.40 1l2nA16 PRO 78 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1l2nA16 PRO 78 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 1l2nA16 PRO 78 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1l2nA16 PRO 78 HD2 0.00 0.08 0.23 -0.04 3.68 3.95 1l2nA16 PRO 78 HD3 0.00 0.26 0.29 -0.04 3.65 4.16 1l2nA16 GLU 79 H 0.00 0.04 -0.33 -0.55 8.60 7.76 1l2nA16 GLU 79 HA 0.00 0.27 0.83 -0.75 4.29 4.64 1l2nA16 GLU 79 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 1l2nA16 GLU 79 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.94 1l2nA16 GLU 79 HG2 -0.00 0.04 0.07 -0.04 2.34 2.40 1l2nA16 GLU 79 HG3 0.00 0.04 -0.00 -0.04 2.34 2.33 1l2nA16 ASP 80 H 0.00 0.06 -0.25 -0.55 8.40 7.66 1l2nA16 ASP 80 HA -0.00 0.22 0.77 -0.75 4.63 4.87 1l2nA16 ASP 80 HB2 -0.01 0.02 0.07 -0.04 2.71 2.75 1l2nA16 ASP 80 HB3 -0.00 -0.02 0.13 -0.04 2.70 2.77 1l2nA16 LEU 81 H 0.01 0.34 0.03 -0.55 8.37 8.21 1l2nA16 LEU 81 HA 0.02 0.14 0.43 -0.75 4.35 4.19 1l2nA16 LEU 81 HB2 0.02 -0.18 -0.06 -0.04 1.64 1.38 1l2nA16 LEU 81 HB3 0.02 0.21 0.08 -0.04 1.64 1.91 1l2nA16 LEU 81 HG 0.01 -0.14 0.16 -0.04 1.64 1.62 1l2nA16 LEU 81 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 1l2nA16 LEU 81 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 1l2nA16 ASP 82 H 0.01 0.08 -0.33 -0.55 8.40 7.62 1l2nA16 ASP 82 HA 0.01 -0.00 0.28 -0.75 4.63 4.17 1l2nA16 ASP 82 HB2 0.01 0.16 0.13 -0.04 2.71 2.97 1l2nA16 ASP 82 HB3 0.01 0.03 -0.12 -0.04 2.70 2.58 1l2nA16 MET 83 H 0.01 -0.11 -0.90 -0.55 8.47 6.91 1l2nA16 MET 83 HA 0.00 0.14 0.74 -0.75 4.52 4.65 1l2nA16 MET 83 HB2 0.00 0.16 0.15 -0.04 2.15 2.43 1l2nA16 MET 83 HB3 0.00 -0.05 0.07 -0.04 2.03 2.01 1l2nA16 MET 83 HG2 0.00 -0.05 0.01 -0.04 2.63 2.55 1l2nA16 MET 83 HG3 0.00 0.03 -0.00 -0.04 2.56 2.55 1l2nA16 MET 83 HE3 -0.00 -0.06 0.08 -0.04 2.10 2.08 1l2nA16 GLU 84 H 0.00 0.17 0.17 -0.55 8.60 8.40 1l2nA16 GLU 84 HA 0.01 0.00 0.37 -0.75 4.29 3.91 1l2nA16 GLU 84 HB2 0.00 -0.06 0.19 -0.04 2.09 2.19 1l2nA16 GLU 84 HB3 0.01 -0.06 -0.02 -0.04 1.99 1.87 1l2nA16 GLU 84 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1l2nA16 GLU 84 HG3 0.01 -0.14 0.04 -0.04 2.34 2.21 1l2nA16 ASP 85 H 0.01 0.11 0.03 -0.55 8.40 8.01 1l2nA16 ASP 85 HA 0.02 0.18 0.84 -0.75 4.63 4.91 1l2nA16 ASP 85 HB2 -0.00 -0.04 0.10 -0.04 2.71 2.72 1l2nA16 ASP 85 HB3 0.00 0.16 -0.06 -0.04 2.70 2.75 1l2nA16 ASN 86 H 0.03 0.16 -0.17 -0.55 8.53 8.01 1l2nA16 ASN 86 HA 0.03 0.09 0.45 -0.75 4.76 4.59 1l2nA16 ASN 86 HB2 0.02 0.14 -0.23 -0.04 2.88 2.77 1l2nA16 ASN 86 HB3 0.04 -0.07 0.08 -0.04 2.79 2.79 1l2nA16 ASN 86 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 1l2nA16 ASN 86 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 1l2nA16 ASP 87 H 0.06 0.48 0.24 -0.55 8.40 8.63 1l2nA16 ASP 87 HA 0.06 -0.02 0.77 -0.75 4.63 4.69 1l2nA16 ASP 87 HB2 0.08 -0.05 0.34 -0.04 2.71 3.04 1l2nA16 ASP 87 HB3 0.07 -0.15 0.11 -0.04 2.70 2.69 1l2nA16 ILE 88 H 0.09 0.13 0.28 -0.55 8.25 8.20 1l2nA16 ILE 88 HA 0.08 0.35 0.82 -0.75 4.18 4.68 1l2nA16 ILE 88 HB 0.06 0.07 0.16 -0.04 1.89 2.15 1l2nA16 ILE 88 HG12 0.05 0.06 -0.34 -0.04 1.49 1.22 1l2nA16 ILE 88 HG13 0.05 0.02 -0.07 -0.04 1.21 1.16 1l2nA16 ILE 88 HG23 0.07 0.09 -0.52 -0.04 0.93 0.52 1l2nA16 ILE 88 HD13 0.19 -0.03 0.04 -0.04 0.88 1.03 1l2nA16 ILE 89 H 0.06 0.54 0.44 -0.55 8.25 8.75 1l2nA16 ILE 89 HA 0.11 0.12 0.79 -0.75 4.18 4.45 1l2nA16 ILE 89 HB 0.06 0.01 -0.01 -0.04 1.89 1.91 1l2nA16 ILE 89 HG12 0.13 -0.04 -0.12 -0.04 1.49 1.43 1l2nA16 ILE 89 HG13 0.10 -0.14 -0.60 -0.04 1.21 0.52 1l2nA16 ILE 89 HG23 0.13 0.01 0.11 -0.04 0.93 1.14 1l2nA16 ILE 89 HD13 0.09 0.01 -0.22 -0.04 0.88 0.72 1l2nA16 GLU 90 H 0.00 0.49 0.48 -0.55 8.60 9.03 1l2nA16 GLU 90 HA -0.06 0.31 1.31 -0.75 4.29 5.09 1l2nA16 GLU 90 HB2 -0.09 -0.02 0.03 -0.04 2.09 1.97 1l2nA16 GLU 90 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.84 1l2nA16 GLU 90 HG2 0.09 -0.14 -0.34 -0.04 2.34 1.90 1l2nA16 GLU 90 HG3 0.02 0.19 0.02 -0.04 2.34 2.53 1l2nA16 ALA 91 H -0.17 0.76 0.44 -0.55 8.40 8.88 1l2nA16 ALA 91 HA -0.43 0.24 1.10 -0.75 4.34 4.50 1l2nA16 ALA 91 HB3 -1.53 -0.03 -0.04 -0.04 1.41 -0.23 1l2nA16 HIS 92 H -0.04 0.93 0.37 -0.55 8.41 9.13 1l2nA16 HIS 92 HA -0.03 0.11 0.98 -0.75 4.63 4.93 1l2nA16 HIS 92 HB2 -0.07 0.05 -0.05 -0.04 3.26 3.14 1l2nA16 HIS 92 HB3 -0.03 0.07 0.08 -0.04 3.20 3.27 1l2nA16 HIS 92 HD2 -0.07 0.03 -0.29 -0.04 6.97 6.59 1l2nA16 HIS 92 HE1 -0.02 0.02 0.02 -0.04 7.75 7.73 1l2nA16 ARG 93 H 0.09 0.20 0.20 -0.55 8.46 8.40 1l2nA16 ARG 93 HA 0.10 0.01 1.04 -0.75 4.34 4.74 1l2nA16 ARG 93 HB2 0.04 0.04 0.04 -0.04 1.90 1.99 1l2nA16 ARG 93 HB3 0.04 0.21 0.09 -0.04 1.80 2.10 1l2nA16 ARG 93 HG2 -0.05 -0.05 0.13 -0.04 1.67 1.66 1l2nA16 ARG 93 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 1l2nA16 ARG 93 HD2 0.04 0.08 -0.21 -0.04 3.22 3.09 1l2nA16 ARG 93 HD3 -0.01 -0.16 -0.51 -0.04 3.22 2.50 1l2nA16 GLU 94 H 0.08 0.15 0.07 -0.55 8.60 8.36 1l2nA16 GLU 94 HA 0.05 0.12 0.51 -0.75 4.29 4.22 1l2nA16 GLU 94 HB2 0.07 -0.15 -0.47 -0.04 2.09 1.49 1l2nA16 GLU 94 HB3 0.05 0.08 0.04 -0.04 1.99 2.12 1l2nA16 GLU 94 HG2 0.03 0.17 0.19 -0.04 2.34 2.69 1l2nA16 GLU 94 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.16 1l2nA16 GLN 95 H 0.04 0.24 0.00 -0.55 8.47 8.20 1l2nA16 GLN 95 HA 0.03 0.11 0.61 -0.75 4.36 4.35 1l2nA16 GLN 95 HB2 0.04 0.07 -0.21 -0.04 2.15 2.01 1l2nA16 GLN 95 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 1l2nA16 GLN 95 HG2 0.02 0.09 -0.02 -0.04 2.40 2.45 1l2nA16 GLN 95 HG3 0.02 -0.06 -0.28 -0.04 2.39 2.03 1l2nA16 GLN 95 HE21 0.02 -0.07 0.01 -0.04 6.97 6.89 1l2nA16 GLN 95 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1l2nA16 ILE 96 H 0.02 0.28 0.01 -0.55 8.25 8.01 1l2nA16 ILE 96 HA 0.01 0.27 0.73 -0.75 4.18 4.44 1l2nA16 ILE 96 HB 0.01 -0.00 0.00 -0.04 1.89 1.87 1l2nA16 ILE 96 HG12 0.01 0.02 -0.05 -0.04 1.49 1.44 1l2nA16 ILE 96 HG13 0.02 0.21 -0.31 -0.04 1.21 1.09 1l2nA16 ILE 96 HG23 0.01 0.01 0.03 -0.04 0.93 0.95 1l2nA16 ILE 96 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.67