============================================================================= 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 8.742 7.636 -0.241 -99.200 -91.000 PHE 16 1.000 11.919 17.163 -12.395 -99.200 -91.000 PHE 17 1.000 6.300 17.899 -8.060 -99.200 -91.000 PHE 32 1.000 -2.481 12.470 -17.537 -99.200 -91.000 PHE 45 1.000 -4.987 5.314 -19.995 -99.200 -91.000 TYR 47 0.840 6.469 1.958 -20.809 -99.200 -91.000 HIS 72 0.900 1.920 9.949 -26.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l2nA12 GLU 21 H 0.02 0.21 0.02 -0.55 8.60 8.31 1l2nA12 GLU 21 HA 0.02 -0.01 0.15 -0.75 4.29 3.70 1l2nA12 GLU 21 HB2 0.03 0.04 0.16 -0.04 2.09 2.27 1l2nA12 GLU 21 HB3 0.03 -0.18 0.17 -0.04 1.99 1.97 1l2nA12 GLU 21 HG2 0.02 -0.09 0.07 -0.04 2.34 2.29 1l2nA12 GLU 21 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1l2nA12 THR 22 H 0.04 -0.02 0.11 -0.55 8.28 7.87 1l2nA12 THR 22 HA 0.05 0.12 0.54 -0.75 4.39 4.35 1l2nA12 THR 22 HB 0.03 0.08 -0.40 -0.04 4.32 3.98 1l2nA12 THR 22 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 1l2nA12 HIS 23 H 0.13 0.20 0.06 -0.55 8.41 8.25 1l2nA12 HIS 23 HA 0.02 -0.11 0.57 -0.75 4.63 4.35 1l2nA12 HIS 23 HB2 0.02 -0.02 0.07 -0.04 3.26 3.29 1l2nA12 HIS 23 HB3 0.01 0.01 0.16 -0.04 3.20 3.33 1l2nA12 HIS 23 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.90 1l2nA12 HIS 23 HE1 0.03 -0.08 -0.18 -0.04 7.75 7.48 1l2nA12 ILE 24 H 0.29 0.24 0.28 -0.55 8.25 8.50 1l2nA12 ILE 24 HA -0.06 0.12 0.59 -0.75 4.18 4.07 1l2nA12 ILE 24 HB 0.02 -0.04 0.05 -0.04 1.89 1.87 1l2nA12 ILE 24 HG12 0.07 0.02 -0.36 -0.04 1.49 1.18 1l2nA12 ILE 24 HG13 0.07 0.23 -0.23 -0.04 1.21 1.24 1l2nA12 ILE 24 HG23 0.00 -0.01 -0.50 -0.04 0.93 0.39 1l2nA12 ILE 24 HD13 0.04 -0.11 -0.06 -0.04 0.88 0.71 1l2nA12 ASN 25 H 0.04 0.13 0.19 -0.55 8.53 8.34 1l2nA12 ASN 25 HA 0.13 0.01 1.06 -0.75 4.76 5.20 1l2nA12 ASN 25 HB2 0.09 0.09 0.11 -0.04 2.88 3.13 1l2nA12 ASN 25 HB3 0.06 -0.01 0.08 -0.04 2.79 2.88 1l2nA12 ASN 25 HD21 0.04 0.02 -0.06 -0.04 7.03 6.98 1l2nA12 ASN 25 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.65 1l2nA12 LEU 26 H 0.14 0.87 0.50 -0.55 8.37 9.33 1l2nA12 LEU 26 HA 0.09 0.34 1.01 -0.75 4.35 5.03 1l2nA12 LEU 26 HB2 0.08 0.02 -0.05 -0.04 1.64 1.66 1l2nA12 LEU 26 HB3 0.11 0.03 -0.03 -0.04 1.64 1.71 1l2nA12 LEU 26 HG 0.10 0.06 -0.35 -0.04 1.64 1.41 1l2nA12 LEU 26 HD13 0.07 -0.03 -0.21 -0.04 0.93 0.72 1l2nA12 LEU 26 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.72 1l2nA12 LYS 27 H 0.09 0.49 0.28 -0.55 8.42 8.73 1l2nA12 LYS 27 HA 0.17 0.20 1.12 -0.75 4.32 5.05 1l2nA12 LYS 27 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 1l2nA12 LYS 27 HB3 0.07 -0.03 0.07 -0.04 1.79 1.87 1l2nA12 LYS 27 HG2 0.09 -0.01 -0.04 -0.04 1.46 1.46 1l2nA12 LYS 27 HG3 0.23 0.11 0.12 -0.04 1.46 1.87 1l2nA12 LYS 27 HD2 0.20 -0.03 0.02 -0.04 1.69 1.84 1l2nA12 LYS 27 HD3 0.10 -0.06 -0.26 -0.04 1.68 1.42 1l2nA12 LYS 27 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.86 1l2nA12 LYS 27 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1l2nA12 VAL 28 H 0.13 0.58 0.28 -0.55 8.24 8.67 1l2nA12 VAL 28 HA 0.06 0.15 1.04 -0.75 4.13 4.63 1l2nA12 VAL 28 HB 0.13 -0.01 0.03 -0.04 2.12 2.23 1l2nA12 VAL 28 HG13 0.10 -0.04 -0.22 -0.04 0.97 0.77 1l2nA12 VAL 28 HG23 0.08 0.04 -0.04 -0.04 0.95 1.00 1l2nA12 SER 29 H -0.01 0.57 0.46 -0.55 8.46 8.93 1l2nA12 SER 29 HA 0.02 0.23 1.19 -0.75 4.49 5.17 1l2nA12 SER 29 HB2 -0.04 0.03 0.03 -0.04 3.95 3.93 1l2nA12 SER 29 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 1l2nA12 ASP 30 H -0.02 0.39 0.20 -0.55 8.40 8.42 1l2nA12 ASP 30 HA -0.15 0.05 0.59 -0.75 4.63 4.36 1l2nA12 ASP 30 HB2 -0.04 0.14 0.24 -0.04 2.71 3.00 1l2nA12 ASP 30 HB3 0.02 0.18 0.05 -0.04 2.70 2.91 1l2nA12 GLY 31 H -0.05 0.19 0.16 -0.55 8.43 8.19 1l2nA12 GLY 31 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 1l2nA12 GLY 31 HA3 0.03 0.00 0.39 -0.51 4.01 3.92 1l2nA12 SER 32 H 0.02 -0.04 -0.08 -0.55 8.46 7.82 1l2nA12 SER 32 HA 0.02 0.29 0.99 -0.75 4.49 5.03 1l2nA12 SER 32 HB2 0.02 -0.05 -0.04 -0.04 3.95 3.84 1l2nA12 SER 32 HB3 0.02 -0.00 -0.03 -0.04 3.93 3.88 1l2nA12 SER 33 H 0.02 -0.10 -0.28 -0.55 8.46 7.55 1l2nA12 SER 33 HA 0.03 0.20 0.76 -0.75 4.49 4.73 1l2nA12 SER 33 HB2 0.05 0.06 -0.04 -0.04 3.95 3.98 1l2nA12 SER 33 HB3 0.05 -0.08 0.08 -0.04 3.93 3.93 1l2nA12 GLU 34 H 0.03 0.30 0.09 -0.55 8.60 8.47 1l2nA12 GLU 34 HA 0.06 0.35 1.08 -0.75 4.29 5.02 1l2nA12 GLU 34 HB2 0.10 0.00 0.03 -0.04 2.09 2.18 1l2nA12 GLU 34 HB3 0.04 0.01 -0.12 -0.04 1.99 1.88 1l2nA12 GLU 34 HG2 0.05 0.03 0.11 -0.04 2.34 2.49 1l2nA12 GLU 34 HG3 0.10 -0.02 0.11 -0.04 2.34 2.49 1l2nA12 ILE 35 H 0.07 0.55 0.30 -0.55 8.25 8.62 1l2nA12 ILE 35 HA -0.23 0.21 0.91 -0.75 4.18 4.32 1l2nA12 ILE 35 HB -0.02 -0.02 -0.18 -0.04 1.89 1.64 1l2nA12 ILE 35 HG12 0.13 0.00 -0.04 -0.04 1.49 1.54 1l2nA12 ILE 35 HG13 0.02 -0.07 0.10 -0.04 1.21 1.22 1l2nA12 ILE 35 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 1l2nA12 ILE 35 HD13 -0.14 0.04 0.07 -0.04 0.88 0.81 1l2nA12 PHE 36 H -0.73 0.27 0.20 -0.55 8.34 7.53 1l2nA12 PHE 36 HA 0.14 0.17 1.08 -0.75 4.62 5.26 1l2nA12 PHE 36 HB2 0.01 0.03 0.01 -0.04 3.15 3.15 1l2nA12 PHE 36 HB3 0.04 0.02 -0.01 -0.04 3.06 3.07 1l2nA12 PHE 36 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.08 1l2nA12 PHE 36 HE2 -0.04 0.03 0.01 -0.04 7.38 7.34 1l2nA12 PHE 36 HZ -0.02 0.02 0.03 -0.04 7.32 7.30 1l2nA12 PHE 37 H 0.30 0.63 0.38 -0.55 8.34 9.11 1l2nA12 PHE 37 HA 0.10 0.16 0.78 -0.75 4.62 4.90 1l2nA12 PHE 37 HB2 0.02 -0.07 -0.08 -0.04 3.15 2.98 1l2nA12 PHE 37 HB3 0.03 0.08 -0.03 -0.04 3.06 3.10 1l2nA12 PHE 37 HD2 -0.05 -0.11 -0.28 -0.04 7.28 6.80 1l2nA12 PHE 37 HE2 -0.10 -0.02 0.00 -0.04 7.38 7.22 1l2nA12 PHE 37 HZ -0.07 0.01 0.01 -0.04 7.32 7.22 1l2nA12 LYS 38 H 0.16 0.21 0.21 -0.55 8.42 8.45 1l2nA12 LYS 38 HA 0.15 0.05 1.12 -0.75 4.32 4.89 1l2nA12 LYS 38 HB2 0.10 0.00 0.11 -0.04 1.87 2.04 1l2nA12 LYS 38 HB3 0.19 0.09 -0.02 -0.04 1.79 2.01 1l2nA12 LYS 38 HG2 0.10 -0.04 -0.04 -0.04 1.46 1.44 1l2nA12 LYS 38 HG3 0.07 -0.01 -0.10 -0.04 1.46 1.38 1l2nA12 LYS 38 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 1l2nA12 LYS 38 HD3 0.09 0.02 -0.04 -0.04 1.68 1.70 1l2nA12 LYS 38 HE2 0.13 0.03 -0.19 -0.04 2.99 2.92 1l2nA12 LYS 38 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1l2nA12 ILE 39 H 0.16 0.65 0.45 -0.55 8.25 8.96 1l2nA12 ILE 39 HA 0.01 0.16 0.79 -0.75 4.18 4.39 1l2nA12 ILE 39 HB 0.07 0.10 -0.01 -0.04 1.89 2.00 1l2nA12 ILE 39 HG12 0.04 -0.00 -0.16 -0.04 1.49 1.33 1l2nA12 ILE 39 HG13 0.10 0.26 -0.69 -0.04 1.21 0.84 1l2nA12 ILE 39 HG23 0.01 0.00 -0.00 -0.04 0.93 0.89 1l2nA12 ILE 39 HD13 0.12 -0.00 -0.27 -0.04 0.88 0.69 1l2nA12 LYS 40 H -0.06 0.18 0.06 -0.55 8.42 8.05 1l2nA12 LYS 40 HA -0.14 0.12 0.93 -0.75 4.32 4.47 1l2nA12 LYS 40 HB2 -0.13 0.01 0.15 -0.04 1.87 1.86 1l2nA12 LYS 40 HB3 -0.08 0.01 0.18 -0.04 1.79 1.86 1l2nA12 LYS 40 HG2 -0.24 0.02 0.00 -0.04 1.46 1.21 1l2nA12 LYS 40 HG3 -0.74 0.01 0.01 -0.04 1.46 0.69 1l2nA12 LYS 40 HD2 -1.06 0.06 -0.22 -0.04 1.69 0.42 1l2nA12 LYS 40 HD3 -0.36 -0.18 -0.34 -0.04 1.68 0.75 1l2nA12 LYS 40 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.78 1l2nA12 LYS 40 HE3 -0.17 0.02 -0.06 -0.04 2.99 2.74 1l2nA12 LYS 41 H 0.11 0.30 -0.21 -0.55 8.42 8.06 1l2nA12 LYS 41 HA 0.05 -0.03 0.33 -0.75 4.32 3.93 1l2nA12 LYS 41 HB2 0.02 0.04 -0.54 -0.04 1.87 1.35 1l2nA12 LYS 41 HB3 0.03 -0.01 -0.18 -0.04 1.79 1.58 1l2nA12 LYS 41 HG2 0.03 -0.23 0.14 -0.04 1.46 1.35 1l2nA12 LYS 41 HG3 0.02 0.15 0.18 -0.04 1.46 1.76 1l2nA12 LYS 41 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1l2nA12 LYS 41 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1l2nA12 LYS 41 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1l2nA12 LYS 41 HE3 0.00 0.11 0.01 -0.04 2.99 3.07 1l2nA12 THR 42 H 0.04 -0.06 0.21 -0.55 8.28 7.92 1l2nA12 THR 42 HA 0.05 0.15 0.67 -0.75 4.39 4.51 1l2nA12 THR 42 HB 0.04 0.10 0.02 -0.04 4.32 4.43 1l2nA12 THR 42 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 1l2nA12 THR 43 H 0.03 0.02 0.04 -0.55 8.28 7.82 1l2nA12 THR 43 HA 0.02 0.13 0.33 -0.75 4.39 4.12 1l2nA12 THR 43 HB 0.02 0.08 0.09 -0.04 4.32 4.47 1l2nA12 THR 43 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 1l2nA12 PRO 44 HA 0.05 0.12 0.61 -0.51 4.44 4.71 1l2nA12 PRO 44 HB2 0.07 -0.04 -0.05 -0.04 2.28 2.22 1l2nA12 PRO 44 HB3 0.06 0.04 0.15 -0.04 2.02 2.23 1l2nA12 PRO 44 HG2 0.05 -0.18 -0.49 -0.04 2.03 1.37 1l2nA12 PRO 44 HG3 0.05 0.02 0.05 -0.04 2.03 2.11 1l2nA12 PRO 44 HD2 0.03 0.19 0.10 -0.04 3.68 3.96 1l2nA12 PRO 44 HD3 0.03 0.18 -0.17 -0.04 3.65 3.65 1l2nA12 LEU 45 H 0.03 0.24 -0.03 -0.55 8.37 8.06 1l2nA12 LEU 45 HA 0.02 0.04 0.28 -0.75 4.35 3.94 1l2nA12 LEU 45 HB2 -0.01 0.10 0.05 -0.04 1.64 1.73 1l2nA12 LEU 45 HB3 0.02 -0.07 0.18 -0.04 1.64 1.72 1l2nA12 LEU 45 HG -0.00 0.04 -0.18 -0.04 1.64 1.46 1l2nA12 LEU 45 HD13 0.00 0.04 0.03 -0.04 0.93 0.97 1l2nA12 LEU 45 HD23 0.02 -0.09 -0.09 -0.04 0.89 0.68 1l2nA12 ARG 46 H 0.01 0.01 -0.82 -0.55 8.46 7.11 1l2nA12 ARG 46 HA -0.01 0.20 0.70 -0.75 4.34 4.47 1l2nA12 ARG 46 HB2 0.00 0.01 -0.08 -0.04 1.90 1.80 1l2nA12 ARG 46 HB3 -0.01 0.04 -0.07 -0.04 1.80 1.73 1l2nA12 ARG 46 HG2 -0.02 0.06 -0.05 -0.04 1.67 1.62 1l2nA12 ARG 46 HG3 -0.01 -0.07 -0.21 -0.04 1.67 1.33 1l2nA12 ARG 46 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.06 1l2nA12 ARG 46 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.15 1l2nA12 ARG 47 H 0.03 0.04 -0.12 -0.55 8.46 7.85 1l2nA12 ARG 47 HA 0.02 0.09 0.40 -0.75 4.34 4.09 1l2nA12 ARG 47 HB2 0.04 0.36 0.10 -0.04 1.90 2.37 1l2nA12 ARG 47 HB3 0.06 -0.20 0.16 -0.04 1.80 1.78 1l2nA12 ARG 47 HG2 0.06 -0.02 -0.13 -0.04 1.67 1.55 1l2nA12 ARG 47 HG3 0.04 -0.08 -0.10 -0.04 1.67 1.49 1l2nA12 ARG 47 HD2 0.05 0.22 -0.24 -0.04 3.22 3.21 1l2nA12 ARG 47 HD3 0.04 -0.06 -0.13 -0.04 3.22 3.03 1l2nA12 LEU 48 H 0.07 0.42 0.07 -0.55 8.37 8.38 1l2nA12 LEU 48 HA 0.13 -0.08 0.35 -0.75 4.35 3.99 1l2nA12 LEU 48 HB2 0.09 -0.03 -0.03 -0.04 1.64 1.64 1l2nA12 LEU 48 HB3 0.14 0.11 -0.18 -0.04 1.64 1.66 1l2nA12 LEU 48 HG 0.16 -0.10 -0.02 -0.04 1.64 1.64 1l2nA12 LEU 48 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 1l2nA12 LEU 48 HD23 0.01 0.03 -0.25 -0.04 0.89 0.64 1l2nA12 MET 49 H 0.08 0.25 -0.60 -0.55 8.47 7.65 1l2nA12 MET 49 HA 0.20 -0.00 0.20 -0.75 4.52 4.17 1l2nA12 MET 49 HB2 -0.02 0.20 0.17 -0.04 2.15 2.46 1l2nA12 MET 49 HB3 0.00 -0.00 0.02 -0.04 2.03 2.01 1l2nA12 MET 49 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.48 1l2nA12 MET 49 HG3 -0.04 0.03 -0.40 -0.04 2.56 2.10 1l2nA12 MET 49 HE3 -0.09 0.00 -0.09 -0.04 2.10 1.88 1l2nA12 GLU 50 H -0.01 0.33 -0.55 -0.55 8.60 7.83 1l2nA12 GLU 50 HA -0.14 0.19 0.79 -0.75 4.29 4.38 1l2nA12 GLU 50 HB2 -0.05 0.09 0.04 -0.04 2.09 2.13 1l2nA12 GLU 50 HB3 -0.06 -0.00 -0.02 -0.04 1.99 1.86 1l2nA12 GLU 50 HG2 -0.09 -0.01 -0.06 -0.04 2.34 2.13 1l2nA12 GLU 50 HG3 -0.08 0.02 -0.03 -0.04 2.34 2.21 1l2nA12 ALA 51 H -0.02 0.88 0.17 -0.55 8.40 8.89 1l2nA12 ALA 51 HA -0.11 0.07 0.35 -0.75 4.34 3.90 1l2nA12 ALA 51 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.34 1l2nA12 PHE 52 H 0.18 0.31 0.07 -0.55 8.34 8.35 1l2nA12 PHE 52 HA -0.01 -0.02 0.34 -0.75 4.62 4.17 1l2nA12 PHE 52 HB2 0.01 -0.05 -0.00 -0.04 3.15 3.07 1l2nA12 PHE 52 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 1l2nA12 PHE 52 HD2 0.01 -0.06 -0.28 -0.04 7.28 6.91 1l2nA12 PHE 52 HE2 0.02 -0.00 -0.14 -0.04 7.38 7.21 1l2nA12 PHE 52 HZ 0.06 0.14 -0.11 -0.04 7.32 7.36 1l2nA12 ALA 53 H -0.41 0.27 -1.05 -0.55 8.40 6.66 1l2nA12 ALA 53 HA -0.73 -0.09 0.71 -0.75 4.34 3.49 1l2nA12 ALA 53 HB3 -0.55 0.03 0.13 -0.04 1.41 0.98 1l2nA12 LYS 54 H -0.19 0.60 -0.24 -0.55 8.42 8.04 1l2nA12 LYS 54 HA -0.14 0.13 0.70 -0.75 4.32 4.26 1l2nA12 LYS 54 HB2 -0.15 0.14 0.07 -0.04 1.87 1.88 1l2nA12 LYS 54 HB3 -0.19 -0.06 0.05 -0.04 1.79 1.55 1l2nA12 LYS 54 HG2 -0.17 -0.06 -0.03 -0.04 1.46 1.15 1l2nA12 LYS 54 HG3 -0.14 -0.01 0.06 -0.04 1.46 1.32 1l2nA12 LYS 54 HD2 -0.11 0.04 0.00 -0.04 1.69 1.59 1l2nA12 LYS 54 HD3 -0.12 0.04 -0.10 -0.04 1.68 1.46 1l2nA12 LYS 54 HE2 -0.11 -0.04 -0.04 -0.04 2.99 2.77 1l2nA12 LYS 54 HE3 -0.08 -0.00 -0.02 -0.04 2.99 2.84 1l2nA12 ARG 55 H -0.09 0.16 -0.08 -0.55 8.46 7.90 1l2nA12 ARG 55 HA -0.06 0.26 0.84 -0.75 4.34 4.63 1l2nA12 ARG 55 HB2 -0.04 0.02 0.02 -0.04 1.90 1.87 1l2nA12 ARG 55 HB3 0.01 -0.03 -0.07 -0.04 1.80 1.67 1l2nA12 ARG 55 HG2 -0.06 0.07 -0.04 -0.04 1.67 1.60 1l2nA12 ARG 55 HG3 -0.03 -0.05 -0.08 -0.04 1.67 1.47 1l2nA12 ARG 55 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.09 1l2nA12 ARG 55 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1l2nA12 GLN 56 H 0.02 0.31 0.12 -0.55 8.47 8.38 1l2nA12 GLN 56 HA 0.03 0.14 0.61 -0.75 4.36 4.39 1l2nA12 GLN 56 HB2 0.14 -0.04 0.08 -0.04 2.15 2.29 1l2nA12 GLN 56 HB3 0.30 0.25 0.14 -0.04 2.02 2.67 1l2nA12 GLN 56 HG2 0.16 0.04 -0.06 -0.04 2.40 2.50 1l2nA12 GLN 56 HG3 0.15 -0.11 -0.14 -0.04 2.39 2.25 1l2nA12 GLN 56 HE21 0.04 -0.15 0.20 -0.04 6.97 7.02 1l2nA12 GLN 56 HE22 0.03 0.08 0.03 -0.04 7.69 7.79 1l2nA12 GLY 57 H -0.18 0.26 0.05 -0.55 8.43 8.01 1l2nA12 GLY 57 HA2 -0.12 -0.02 0.38 -0.51 4.01 3.74 1l2nA12 GLY 57 HA3 -0.24 0.27 0.41 -0.51 4.01 3.94 1l2nA12 LYS 58 H -0.06 0.05 -1.29 -0.55 8.42 6.57 1l2nA12 LYS 58 HA -0.05 0.09 0.31 -0.75 4.32 3.91 1l2nA12 LYS 58 HB2 -0.04 0.25 -0.12 -0.04 1.87 1.92 1l2nA12 LYS 58 HB3 -0.02 -0.04 -0.09 -0.04 1.79 1.59 1l2nA12 LYS 58 HG2 -0.06 0.07 -0.04 -0.04 1.46 1.39 1l2nA12 LYS 58 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1l2nA12 LYS 58 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1l2nA12 LYS 58 HD3 -0.04 0.01 0.08 -0.04 1.68 1.70 1l2nA12 LYS 58 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.90 1l2nA12 LYS 58 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 1l2nA12 GLU 59 H -0.01 0.55 -0.16 -0.55 8.60 8.44 1l2nA12 GLU 59 HA -0.00 0.21 0.71 -0.75 4.29 4.45 1l2nA12 GLU 59 HB2 0.01 0.01 0.06 -0.04 2.09 2.14 1l2nA12 GLU 59 HB3 0.02 -0.14 0.03 -0.04 1.99 1.86 1l2nA12 GLU 59 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 1l2nA12 GLU 59 HG3 0.01 0.07 0.12 -0.04 2.34 2.49 1l2nA12 MET 60 H -0.02 0.30 -0.61 -0.55 8.47 7.60 1l2nA12 MET 60 HA 0.00 0.00 0.27 -0.75 4.52 4.04 1l2nA12 MET 60 HB2 -0.01 0.03 -0.39 -0.04 2.15 1.75 1l2nA12 MET 60 HB3 0.01 -0.04 0.14 -0.04 2.03 2.10 1l2nA12 MET 60 HG2 -0.03 0.28 0.09 -0.04 2.63 2.92 1l2nA12 MET 60 HG3 -0.02 -0.05 0.01 -0.04 2.56 2.46 1l2nA12 MET 60 HE3 -0.07 -0.01 0.08 -0.04 2.10 2.06 1l2nA12 ASP 61 H 0.04 -0.02 -0.80 -0.55 8.40 7.07 1l2nA12 ASP 61 HA 0.04 0.24 0.75 -0.75 4.63 4.91 1l2nA12 ASP 61 HB2 0.03 0.20 -0.00 -0.04 2.71 2.89 1l2nA12 ASP 61 HB3 0.05 -0.09 -0.09 -0.04 2.70 2.53 1l2nA12 SER 62 H 0.11 0.09 -0.27 -0.55 8.46 7.85 1l2nA12 SER 62 HA 0.12 0.02 0.88 -0.75 4.49 4.76 1l2nA12 SER 62 HB2 0.17 -0.04 -0.15 -0.04 3.95 3.89 1l2nA12 SER 62 HB3 0.39 -0.01 -0.06 -0.04 3.93 4.20 1l2nA12 LEU 63 H 0.11 0.02 0.01 -0.55 8.37 7.96 1l2nA12 LEU 63 HA 0.23 0.18 0.76 -0.75 4.35 4.78 1l2nA12 LEU 63 HB2 0.09 0.06 0.17 -0.04 1.64 1.92 1l2nA12 LEU 63 HB3 0.12 0.02 0.05 -0.04 1.64 1.78 1l2nA12 LEU 63 HG 0.08 -0.11 -0.43 -0.04 1.64 1.14 1l2nA12 LEU 63 HD13 0.05 0.07 0.01 -0.04 0.93 1.01 1l2nA12 LEU 63 HD23 0.09 0.00 -0.66 -0.04 0.89 0.28 1l2nA12 ARG 64 H 0.09 0.38 -0.21 -0.55 8.46 8.16 1l2nA12 ARG 64 HA 0.02 0.21 0.81 -0.75 4.34 4.62 1l2nA12 ARG 64 HB2 0.04 -0.06 -0.64 -0.04 1.90 1.20 1l2nA12 ARG 64 HB3 0.08 -0.21 -0.11 -0.04 1.80 1.52 1l2nA12 ARG 64 HG2 -0.08 -0.01 -0.10 -0.04 1.67 1.44 1l2nA12 ARG 64 HG3 -0.03 0.08 -0.10 -0.04 1.67 1.57 1l2nA12 ARG 64 HD2 -0.07 0.03 -0.14 -0.04 3.22 3.01 1l2nA12 ARG 64 HD3 -0.08 -0.09 -0.12 -0.04 3.22 2.89 1l2nA12 PHE 65 H 0.23 0.22 -0.05 -0.55 8.34 8.18 1l2nA12 PHE 65 HA -0.26 0.11 0.77 -0.75 4.62 4.49 1l2nA12 PHE 65 HB2 -0.14 -0.01 -0.02 -0.04 3.15 2.93 1l2nA12 PHE 65 HB3 -0.12 0.02 0.02 -0.04 3.06 2.94 1l2nA12 PHE 65 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.10 1l2nA12 PHE 65 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 1l2nA12 PHE 65 HZ 0.02 0.02 0.04 -0.04 7.32 7.36 1l2nA12 LEU 66 H -0.06 0.80 0.47 -0.55 8.37 9.03 1l2nA12 LEU 66 HA -0.06 0.15 0.60 -0.75 4.35 4.29 1l2nA12 LEU 66 HB2 -0.05 -0.51 0.20 -0.04 1.64 1.24 1l2nA12 LEU 66 HB3 -0.17 0.18 -0.35 -0.04 1.64 1.26 1l2nA12 LEU 66 HG 0.14 0.11 -0.18 -0.04 1.64 1.67 1l2nA12 LEU 66 HD13 0.08 -0.00 -0.80 -0.04 0.93 0.17 1l2nA12 LEU 66 HD23 0.03 0.02 -0.16 -0.04 0.89 0.75 1l2nA12 TYR 67 H 0.15 -0.23 0.17 -0.55 8.29 7.84 1l2nA12 TYR 67 HA -0.02 0.10 0.92 -0.75 4.56 4.80 1l2nA12 TYR 67 HB2 0.01 -0.06 -0.25 -0.04 3.06 2.73 1l2nA12 TYR 67 HB3 0.00 -0.17 -0.15 -0.04 2.98 2.63 1l2nA12 TYR 67 HD2 0.01 -0.07 -0.34 -0.04 7.15 6.71 1l2nA12 TYR 67 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1l2nA12 ASP 68 H 0.22 -0.25 0.09 -0.55 8.40 7.91 1l2nA12 ASP 68 HA 0.07 0.34 0.98 -0.75 4.63 5.28 1l2nA12 ASP 68 HB2 0.28 -0.06 0.06 -0.04 2.71 2.94 1l2nA12 ASP 68 HB3 0.10 -0.02 0.06 -0.04 2.70 2.81 1l2nA12 GLY 69 H 0.06 -0.03 0.11 -0.55 8.43 8.03 1l2nA12 GLY 69 HA2 0.01 0.11 0.36 -0.51 4.01 3.99 1l2nA12 GLY 69 HA3 0.01 0.16 0.39 -0.51 4.01 4.06 1l2nA12 ILE 70 H -0.00 -0.16 0.15 -0.55 8.25 7.68 1l2nA12 ILE 70 HA -0.05 0.24 0.54 -0.75 4.18 4.16 1l2nA12 ILE 70 HB -0.02 0.06 0.19 -0.04 1.89 2.08 1l2nA12 ILE 70 HG12 0.01 0.14 -0.26 -0.04 1.49 1.33 1l2nA12 ILE 70 HG13 0.02 -0.42 -0.06 -0.04 1.21 0.71 1l2nA12 ILE 70 HG23 -0.02 0.05 0.07 -0.04 0.93 1.00 1l2nA12 ILE 70 HD13 -0.01 0.03 -0.00 -0.04 0.88 0.85 1l2nA12 ARG 71 H -0.12 0.10 0.08 -0.55 8.46 7.97 1l2nA12 ARG 71 HA -0.40 0.25 0.61 -0.75 4.34 4.05 1l2nA12 ARG 71 HB2 -0.91 0.06 0.26 -0.04 1.90 1.26 1l2nA12 ARG 71 HB3 -0.43 -0.02 0.04 -0.04 1.80 1.35 1l2nA12 ARG 71 HG2 -0.12 -0.14 -0.72 -0.04 1.67 0.65 1l2nA12 ARG 71 HG3 -0.09 0.11 0.15 -0.04 1.67 1.81 1l2nA12 ARG 71 HD2 -0.10 0.01 0.04 -0.04 3.22 3.12 1l2nA12 ARG 71 HD3 -0.07 -0.01 -0.04 -0.04 3.22 3.05 1l2nA12 ILE 72 H -0.00 -0.39 -0.02 -0.55 8.25 7.29 1l2nA12 ILE 72 HA 0.05 0.33 0.90 -0.75 4.18 4.72 1l2nA12 ILE 72 HB -0.04 0.12 0.16 -0.04 1.89 2.09 1l2nA12 ILE 72 HG12 0.02 -0.06 -0.05 -0.04 1.49 1.36 1l2nA12 ILE 72 HG13 0.12 -0.50 0.14 -0.04 1.21 0.94 1l2nA12 ILE 72 HG23 -0.01 0.09 0.01 -0.04 0.93 0.98 1l2nA12 ILE 72 HD13 0.02 0.07 0.01 -0.04 0.88 0.95 1l2nA12 GLN 73 H 0.02 0.26 0.20 -0.55 8.47 8.41 1l2nA12 GLN 73 HA 0.19 0.20 0.81 -0.75 4.36 4.80 1l2nA12 GLN 73 HB2 0.09 0.03 -0.03 -0.04 2.15 2.20 1l2nA12 GLN 73 HB3 0.09 -0.20 0.04 -0.04 2.02 1.91 1l2nA12 GLN 73 HG2 0.13 -0.07 -0.11 -0.04 2.40 2.31 1l2nA12 GLN 73 HG3 0.21 0.24 -0.22 -0.04 2.39 2.57 1l2nA12 GLN 73 HE21 0.21 -0.24 -0.39 -0.04 6.97 6.51 1l2nA12 GLN 73 HE22 0.30 0.12 -0.10 -0.04 7.69 7.98 1l2nA12 ALA 74 H 0.13 0.10 0.14 -0.55 8.40 8.23 1l2nA12 ALA 74 HA -0.06 0.21 0.71 -0.75 4.34 4.44 1l2nA12 ALA 74 HB3 0.16 0.05 0.30 -0.04 1.41 1.87 1l2nA12 ASP 75 H 0.05 0.15 0.13 -0.55 8.40 8.18 1l2nA12 ASP 75 HA 0.01 0.25 0.84 -0.75 4.63 4.97 1l2nA12 ASP 75 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 1l2nA12 ASP 75 HB3 0.02 -0.01 -0.15 -0.04 2.70 2.52 1l2nA12 GLN 76 H 0.02 0.28 -0.64 -0.55 8.47 7.57 1l2nA12 GLN 76 HA 0.03 -0.17 0.42 -0.75 4.36 3.88 1l2nA12 GLN 76 HB2 0.05 -0.05 0.03 -0.04 2.15 2.14 1l2nA12 GLN 76 HB3 0.04 0.05 -0.05 -0.04 2.02 2.02 1l2nA12 GLN 76 HG2 0.02 -0.02 0.14 -0.04 2.40 2.50 1l2nA12 GLN 76 HG3 0.05 0.09 -0.01 -0.04 2.39 2.48 1l2nA12 GLN 76 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 1l2nA12 GLN 76 HE22 0.02 0.01 -0.09 -0.04 7.69 7.59 1l2nA12 THR 77 H 0.01 -0.01 -0.60 -0.55 8.28 7.14 1l2nA12 THR 77 HA 0.01 0.30 0.77 -0.75 4.39 4.72 1l2nA12 THR 77 HB -0.00 -0.13 0.05 -0.04 4.32 4.20 1l2nA12 THR 77 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 1l2nA12 PRO 78 HA 0.01 0.10 0.55 -0.51 4.44 4.59 1l2nA12 PRO 78 HB2 0.01 0.09 0.05 -0.04 2.28 2.38 1l2nA12 PRO 78 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1l2nA12 PRO 78 HG2 0.00 0.08 0.06 -0.04 2.03 2.14 1l2nA12 PRO 78 HG3 0.01 0.10 0.10 -0.04 2.03 2.19 1l2nA12 PRO 78 HD2 0.00 0.08 0.23 -0.04 3.68 3.96 1l2nA12 PRO 78 HD3 0.01 0.25 0.29 -0.04 3.65 4.16 1l2nA12 GLU 79 H 0.00 0.08 -0.25 -0.55 8.60 7.89 1l2nA12 GLU 79 HA 0.00 0.27 0.74 -0.75 4.29 4.56 1l2nA12 GLU 79 HB2 0.00 0.00 0.02 -0.04 2.09 2.08 1l2nA12 GLU 79 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 1l2nA12 GLU 79 HG2 0.00 0.03 0.13 -0.04 2.34 2.46 1l2nA12 GLU 79 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1l2nA12 ASP 80 H 0.00 0.06 -0.38 -0.55 8.40 7.54 1l2nA12 ASP 80 HA 0.00 0.28 0.83 -0.75 4.63 4.98 1l2nA12 ASP 80 HB2 -0.00 -0.05 0.06 -0.04 2.71 2.68 1l2nA12 ASP 80 HB3 0.00 -0.01 0.10 -0.04 2.70 2.75 1l2nA12 LEU 81 H 0.01 0.50 0.11 -0.55 8.37 8.44 1l2nA12 LEU 81 HA 0.02 0.07 0.40 -0.75 4.35 4.09 1l2nA12 LEU 81 HB2 0.02 -0.16 -0.05 -0.04 1.64 1.42 1l2nA12 LEU 81 HB3 0.02 0.19 0.09 -0.04 1.64 1.90 1l2nA12 LEU 81 HG 0.01 -0.11 0.23 -0.04 1.64 1.73 1l2nA12 LEU 81 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 1l2nA12 LEU 81 HD23 0.02 -0.04 -0.23 -0.04 0.89 0.60 1l2nA12 ASP 82 H 0.01 0.10 -0.38 -0.55 8.40 7.57 1l2nA12 ASP 82 HA 0.01 0.07 0.33 -0.75 4.63 4.29 1l2nA12 ASP 82 HB2 0.01 0.21 0.11 -0.04 2.71 3.00 1l2nA12 ASP 82 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 1l2nA12 MET 83 H 0.01 -0.10 -1.09 -0.55 8.47 6.74 1l2nA12 MET 83 HA 0.01 0.16 0.81 -0.75 4.52 4.74 1l2nA12 MET 83 HB2 0.00 0.13 0.05 -0.04 2.15 2.29 1l2nA12 MET 83 HB3 0.00 -0.06 0.22 -0.04 2.03 2.14 1l2nA12 MET 83 HG2 0.00 0.01 -0.14 -0.04 2.63 2.46 1l2nA12 MET 83 HG3 0.00 -0.03 0.02 -0.04 2.56 2.51 1l2nA12 MET 83 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 1l2nA12 GLU 84 H 0.01 0.89 0.24 -0.55 8.60 9.19 1l2nA12 GLU 84 HA 0.01 0.16 0.67 -0.75 4.29 4.37 1l2nA12 GLU 84 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1l2nA12 GLU 84 HB3 0.02 -0.08 -0.03 -0.04 1.99 1.85 1l2nA12 GLU 84 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1l2nA12 GLU 84 HG3 0.01 -0.04 0.10 -0.04 2.34 2.37 1l2nA12 ASP 85 H 0.01 0.14 -0.02 -0.55 8.40 7.99 1l2nA12 ASP 85 HA 0.02 0.15 0.71 -0.75 4.63 4.75 1l2nA12 ASP 85 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.75 1l2nA12 ASP 85 HB3 0.00 0.11 -0.05 -0.04 2.70 2.72 1l2nA12 ASN 86 H 0.03 0.14 -0.13 -0.55 8.53 8.03 1l2nA12 ASN 86 HA 0.03 0.09 0.47 -0.75 4.76 4.60 1l2nA12 ASN 86 HB2 0.02 0.07 -0.33 -0.04 2.88 2.60 1l2nA12 ASN 86 HB3 0.04 -0.06 0.09 -0.04 2.79 2.81 1l2nA12 ASN 86 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1l2nA12 ASN 86 HD22 0.02 0.00 -0.01 -0.04 7.74 7.70 1l2nA12 ASP 87 H 0.06 0.50 0.25 -0.55 8.40 8.66 1l2nA12 ASP 87 HA 0.06 -0.02 0.80 -0.75 4.63 4.73 1l2nA12 ASP 87 HB2 0.07 -0.04 0.35 -0.04 2.71 3.05 1l2nA12 ASP 87 HB3 0.07 -0.16 0.12 -0.04 2.70 2.69 1l2nA12 ILE 88 H 0.09 0.13 0.27 -0.55 8.25 8.18 1l2nA12 ILE 88 HA 0.07 0.27 0.79 -0.75 4.18 4.56 1l2nA12 ILE 88 HB 0.05 0.09 0.17 -0.04 1.89 2.15 1l2nA12 ILE 88 HG12 0.00 0.06 -0.35 -0.04 1.49 1.16 1l2nA12 ILE 88 HG13 0.02 0.03 -0.07 -0.04 1.21 1.15 1l2nA12 ILE 88 HG23 0.06 0.09 -0.52 -0.04 0.93 0.52 1l2nA12 ILE 88 HD13 0.16 -0.03 0.05 -0.04 0.88 1.02 1l2nA12 ILE 89 H 0.04 0.56 0.41 -0.55 8.25 8.71 1l2nA12 ILE 89 HA 0.06 0.14 0.71 -0.75 4.18 4.33 1l2nA12 ILE 89 HB 0.05 0.03 -0.07 -0.04 1.89 1.86 1l2nA12 ILE 89 HG12 0.13 0.02 -0.19 -0.04 1.49 1.42 1l2nA12 ILE 89 HG13 0.09 -0.12 -0.61 -0.04 1.21 0.52 1l2nA12 ILE 89 HG23 0.13 -0.01 0.06 -0.04 0.93 1.07 1l2nA12 ILE 89 HD13 0.09 -0.02 -0.18 -0.04 0.88 0.73 1l2nA12 GLU 90 H -0.04 0.28 0.27 -0.55 8.60 8.56 1l2nA12 GLU 90 HA -0.13 0.33 1.26 -0.75 4.29 5.00 1l2nA12 GLU 90 HB2 -0.20 -0.03 0.02 -0.04 2.09 1.84 1l2nA12 GLU 90 HB3 -0.17 0.12 0.27 -0.04 1.99 2.17 1l2nA12 GLU 90 HG2 -0.45 -0.08 -0.24 -0.04 2.34 1.53 1l2nA12 GLU 90 HG3 -0.37 0.03 -0.14 -0.04 2.34 1.81 1l2nA12 ALA 91 H -0.18 0.83 0.42 -0.55 8.40 8.93 1l2nA12 ALA 91 HA -0.38 0.10 1.01 -0.75 4.34 4.32 1l2nA12 ALA 91 HB3 -0.62 -0.01 0.01 -0.04 1.41 0.74 1l2nA12 HIS 92 H -0.07 0.70 0.31 -0.55 8.41 8.80 1l2nA12 HIS 92 HA -0.04 -0.01 0.71 -0.75 4.63 4.53 1l2nA12 HIS 92 HB2 -0.08 0.17 0.13 -0.04 3.26 3.45 1l2nA12 HIS 92 HB3 -0.04 0.05 0.00 -0.04 3.20 3.17 1l2nA12 HIS 92 HD2 -0.02 -0.09 0.13 -0.04 6.97 6.94 1l2nA12 HIS 92 HE1 -0.04 0.08 -0.06 -0.04 7.75 7.69 1l2nA12 ARG 93 H 0.17 0.13 0.22 -0.55 8.46 8.42 1l2nA12 ARG 93 HA 0.09 0.00 0.93 -0.75 4.34 4.60 1l2nA12 ARG 93 HB2 0.06 -0.00 0.07 -0.04 1.90 1.99 1l2nA12 ARG 93 HB3 0.06 0.23 0.05 -0.04 1.80 2.09 1l2nA12 ARG 93 HG2 0.08 -0.11 0.06 -0.04 1.67 1.66 1l2nA12 ARG 93 HG3 0.06 0.01 0.03 -0.04 1.67 1.72 1l2nA12 ARG 93 HD2 0.09 0.04 -0.39 -0.04 3.22 2.92 1l2nA12 ARG 93 HD3 0.08 0.01 -0.15 -0.04 3.22 3.12 1l2nA12 GLU 94 H 0.06 0.24 0.07 -0.55 8.60 8.43 1l2nA12 GLU 94 HA 0.02 0.08 0.50 -0.75 4.29 4.13 1l2nA12 GLU 94 HB2 0.03 -0.06 -0.39 -0.04 2.09 1.63 1l2nA12 GLU 94 HB3 0.02 0.04 0.07 -0.04 1.99 2.07 1l2nA12 GLU 94 HG2 -0.02 0.23 0.24 -0.04 2.34 2.75 1l2nA12 GLU 94 HG3 -0.02 -0.06 -0.15 -0.04 2.34 2.06 1l2nA12 GLN 95 H 0.02 0.20 -0.02 -0.55 8.47 8.13 1l2nA12 GLN 95 HA 0.02 0.14 0.74 -0.75 4.36 4.51 1l2nA12 GLN 95 HB2 0.04 0.08 -0.09 -0.04 2.15 2.14 1l2nA12 GLN 95 HB3 0.03 -0.01 0.14 -0.04 2.02 2.15 1l2nA12 GLN 95 HG2 0.02 0.08 0.01 -0.04 2.40 2.48 1l2nA12 GLN 95 HG3 0.02 -0.07 -0.26 -0.04 2.39 2.03 1l2nA12 GLN 95 HE21 0.02 0.05 0.00 -0.04 6.97 7.00 1l2nA12 GLN 95 HE22 0.02 -0.03 0.01 -0.04 7.69 7.64 1l2nA12 ILE 96 H 0.01 0.21 -0.01 -0.55 8.25 7.92 1l2nA12 ILE 96 HA 0.01 0.25 0.71 -0.75 4.18 4.40 1l2nA12 ILE 96 HB 0.01 0.02 0.06 -0.04 1.89 1.94 1l2nA12 ILE 96 HG12 0.00 0.03 -0.05 -0.04 1.49 1.44 1l2nA12 ILE 96 HG13 0.01 0.02 -0.27 -0.04 1.21 0.93 1l2nA12 ILE 96 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 1l2nA12 ILE 96 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72