============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 20 1.000 -4.893 8.465 -5.180 -99.200 -91.000 TRP 32 1.040 0.558 15.085 -9.539 -99.200 -91.000 TRP6 32 1.020 -0.419 16.778 -8.174 -99.200 -91.000 HIS 43 0.900 -2.488 -0.980 -21.054 -99.200 -91.000 PHE 45 1.000 -4.583 4.332 -13.573 -99.200 -91.000 HIS 46 0.900 -10.583 -0.243 -13.768 -99.200 -91.000 HIS 48 0.900 -10.050 -3.182 -8.533 -99.200 -91.000 PHE 50 1.000 -12.855 -6.329 0.720 -99.200 -91.000 HIS 63 0.900 -13.566 -1.678 -11.088 -99.200 -91.000 PHE 64 1.000 -17.525 -7.495 -5.138 -99.200 -91.000 HIS 71 0.900 -15.731 -0.774 -15.322 -99.200 -91.000 HIS 80 0.900 -18.830 -0.508 -10.953 -99.200 -91.000 HIS 110 0.900 -17.935 8.493 1.185 -99.200 -91.000 HIS 120 0.900 -7.923 -4.015 -14.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3nA12 ALA 1 HA -0.01 -0.07 0.16 -0.75 4.34 3.66 1l3nA12 ALA 1 HB3 -0.03 -0.03 -0.09 -0.04 1.41 1.23 1l3nA12 THR 2 H -0.01 -0.01 0.05 -0.55 8.28 7.76 1l3nA12 THR 2 HA 0.01 0.09 0.40 -0.75 4.39 4.12 1l3nA12 THR 2 HB 0.01 0.19 0.07 -0.04 4.32 4.55 1l3nA12 THR 2 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.02 1l3nA12 LYS 3 H -0.01 0.07 0.22 -0.55 8.42 8.14 1l3nA12 LYS 3 HA -0.03 0.40 1.02 -0.75 4.32 4.96 1l3nA12 LYS 3 HB2 -0.00 0.03 -0.21 -0.04 1.87 1.65 1l3nA12 LYS 3 HB3 -0.01 -0.12 -0.04 -0.04 1.79 1.58 1l3nA12 LYS 3 HG2 -0.04 0.00 -0.13 -0.04 1.46 1.24 1l3nA12 LYS 3 HG3 -0.10 0.11 0.11 -0.04 1.46 1.54 1l3nA12 LYS 3 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.58 1l3nA12 LYS 3 HD3 0.02 0.04 -0.13 -0.04 1.68 1.57 1l3nA12 LYS 3 HE2 0.05 0.02 -0.09 -0.04 2.99 2.92 1l3nA12 LYS 3 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.81 1l3nA12 ALA 4 H -0.01 0.83 0.38 -0.55 8.40 9.05 1l3nA12 ALA 4 HA -0.04 0.01 0.76 -0.75 4.34 4.31 1l3nA12 ALA 4 HB3 -0.14 0.01 -0.14 -0.04 1.41 1.10 1l3nA12 VAL 5 H -0.04 0.72 0.35 -0.55 8.24 8.73 1l3nA12 VAL 5 HA 0.13 0.24 0.92 -0.75 4.13 4.66 1l3nA12 VAL 5 HB 0.04 0.09 0.03 -0.04 2.12 2.24 1l3nA12 VAL 5 HG13 0.01 0.02 -0.18 -0.04 0.97 0.77 1l3nA12 VAL 5 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.71 1l3nA12 ALA 6 H 0.14 0.72 0.17 -0.55 8.40 8.89 1l3nA12 ALA 6 HA 0.02 0.26 0.52 -0.75 4.34 4.38 1l3nA12 ALA 6 HB3 0.15 -0.00 -0.17 -0.04 1.41 1.34 1l3nA12 VAL 7 H 0.02 0.24 0.03 -0.55 8.24 7.98 1l3nA12 VAL 7 HA 0.05 0.32 0.91 -0.75 4.13 4.65 1l3nA12 VAL 7 HB 0.02 0.06 0.04 -0.04 2.12 2.20 1l3nA12 VAL 7 HG13 0.03 0.00 -0.02 -0.04 0.97 0.94 1l3nA12 VAL 7 HG23 0.01 -0.01 0.14 -0.04 0.95 1.05 1l3nA12 LEU 8 H 0.05 0.39 -0.00 -0.55 8.37 8.27 1l3nA12 LEU 8 HA 0.00 0.13 -0.16 -0.75 4.35 3.57 1l3nA12 LEU 8 HB2 0.07 -0.13 0.05 -0.04 1.64 1.59 1l3nA12 LEU 8 HB3 0.02 0.04 -0.34 -0.04 1.64 1.31 1l3nA12 LEU 8 HG 0.04 -0.03 -0.46 -0.04 1.64 1.15 1l3nA12 LEU 8 HD13 0.16 -0.02 -0.19 -0.04 0.93 0.83 1l3nA12 LEU 8 HD23 -0.08 -0.00 -0.36 -0.04 0.89 0.41 1l3nA12 LYS 9 H -0.01 0.80 0.42 -0.55 8.42 9.07 1l3nA12 LYS 9 HA 0.00 0.29 0.83 -0.75 4.32 4.69 1l3nA12 LYS 9 HB2 -0.00 0.00 0.07 -0.04 1.87 1.90 1l3nA12 LYS 9 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 1l3nA12 LYS 9 HG2 0.01 0.27 0.20 -0.04 1.46 1.90 1l3nA12 LYS 9 HG3 0.01 -0.08 -0.39 -0.04 1.46 0.95 1l3nA12 LYS 9 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1l3nA12 LYS 9 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 1l3nA12 LYS 9 HE2 0.00 0.15 0.01 -0.04 2.99 3.11 1l3nA12 LYS 9 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1l3nA12 GLY 10 H -0.01 0.17 0.14 -0.55 8.43 8.18 1l3nA12 GLY 10 HA2 -0.02 0.06 0.35 -0.51 4.01 3.90 1l3nA12 GLY 10 HA3 -0.03 0.18 0.49 -0.51 4.01 4.14 1l3nA12 ASP 11 H -0.01 0.50 0.34 -0.55 8.40 8.68 1l3nA12 ASP 11 HA -0.01 0.07 0.39 -0.75 4.63 4.32 1l3nA12 ASP 11 HB2 -0.01 -0.07 0.19 -0.04 2.71 2.78 1l3nA12 ASP 11 HB3 -0.01 -0.00 0.08 -0.04 2.70 2.73 1l3nA12 GLY 12 H -0.01 -0.00 -0.04 -0.55 8.43 7.83 1l3nA12 GLY 12 HA2 -0.00 0.02 0.18 -0.51 4.01 3.70 1l3nA12 GLY 12 HA3 -0.00 0.18 0.76 -0.51 4.01 4.43 1l3nA12 PRO 13 HA -0.00 0.07 0.36 -0.51 4.44 4.35 1l3nA12 PRO 13 HB2 -0.01 0.11 0.05 -0.04 2.28 2.40 1l3nA12 PRO 13 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 1l3nA12 PRO 13 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 1l3nA12 PRO 13 HG3 -0.01 0.02 0.04 -0.04 2.03 2.05 1l3nA12 PRO 13 HD2 -0.01 -0.01 -0.18 -0.04 3.68 3.44 1l3nA12 PRO 13 HD3 -0.00 0.15 0.03 -0.04 3.65 3.79 1l3nA12 VAL 14 H -0.01 -0.06 -0.25 -0.55 8.24 7.38 1l3nA12 VAL 14 HA -0.00 0.10 0.46 -0.75 4.13 3.93 1l3nA12 VAL 14 HB -0.03 0.09 -0.37 -0.04 2.12 1.77 1l3nA12 VAL 14 HG13 -0.02 -0.05 -0.02 -0.04 0.97 0.84 1l3nA12 VAL 14 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.61 1l3nA12 GLN 15 H 0.01 0.73 0.32 -0.55 8.47 8.98 1l3nA12 GLN 15 HA 0.02 0.22 0.75 -0.75 4.36 4.59 1l3nA12 GLN 15 HB2 0.02 -0.05 0.06 -0.04 2.15 2.13 1l3nA12 GLN 15 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 1l3nA12 GLN 15 HG2 0.02 0.16 0.37 -0.04 2.40 2.90 1l3nA12 GLN 15 HG3 0.02 -0.10 0.10 -0.04 2.39 2.38 1l3nA12 GLN 15 HE21 0.01 0.33 -0.03 -0.04 6.97 7.24 1l3nA12 GLN 15 HE22 0.01 -0.14 0.04 -0.04 7.69 7.56 1l3nA12 GLY 16 H 0.04 0.82 0.20 -0.55 8.43 8.95 1l3nA12 GLY 16 HA2 0.07 0.06 1.01 -0.51 4.01 4.65 1l3nA12 GLY 16 HA3 0.11 0.01 0.33 -0.51 4.01 3.95 1l3nA12 ILE 17 H 0.09 0.17 -0.11 -0.55 8.25 7.85 1l3nA12 ILE 17 HA 0.07 0.15 0.74 -0.75 4.18 4.39 1l3nA12 ILE 17 HB 0.06 -0.01 0.18 -0.04 1.89 2.08 1l3nA12 ILE 17 HG12 0.04 0.07 -0.45 -0.04 1.49 1.11 1l3nA12 ILE 17 HG13 0.05 0.04 -0.40 -0.04 1.21 0.86 1l3nA12 ILE 17 HG23 0.05 -0.00 -0.04 -0.04 0.93 0.89 1l3nA12 ILE 17 HD13 0.04 0.01 -0.00 -0.04 0.88 0.88 1l3nA12 ILE 18 H 0.11 0.62 0.12 -0.55 8.25 8.54 1l3nA12 ILE 18 HA 0.03 0.13 0.64 -0.75 4.18 4.23 1l3nA12 ILE 18 HB 0.19 -0.03 0.01 -0.04 1.89 2.02 1l3nA12 ILE 18 HG12 0.25 -0.05 -0.14 -0.04 1.49 1.51 1l3nA12 ILE 18 HG13 0.34 0.01 -0.15 -0.04 1.21 1.38 1l3nA12 ILE 18 HG23 -0.29 0.02 -0.42 -0.04 0.93 0.20 1l3nA12 ILE 18 HD13 0.12 0.01 -0.29 -0.04 0.88 0.68 1l3nA12 ASN 19 H -0.16 0.79 0.25 -0.55 8.53 8.86 1l3nA12 ASN 19 HA -0.10 0.11 0.84 -0.75 4.76 4.86 1l3nA12 ASN 19 HB2 -1.12 0.01 0.20 -0.04 2.88 1.94 1l3nA12 ASN 19 HB3 -0.38 -0.02 0.01 -0.04 2.79 2.36 1l3nA12 ASN 19 HD21 0.09 0.47 0.28 -0.04 7.03 7.82 1l3nA12 ASN 19 HD22 0.16 -0.04 0.07 -0.04 7.74 7.90 1l3nA12 PHE 20 H 0.10 0.73 0.23 -0.55 8.34 8.85 1l3nA12 PHE 20 HA -0.26 0.12 0.60 -0.75 4.62 4.32 1l3nA12 PHE 20 HB2 -0.12 -0.04 0.03 -0.04 3.15 2.97 1l3nA12 PHE 20 HB3 -0.11 -0.04 -0.17 -0.04 3.06 2.69 1l3nA12 PHE 20 HD2 -0.07 0.01 -0.31 -0.04 7.28 6.87 1l3nA12 PHE 20 HE2 -0.02 -0.00 -0.22 -0.04 7.38 7.09 1l3nA12 PHE 20 HZ -0.02 0.01 -0.20 -0.04 7.32 7.07 1l3nA12 GLU 21 H -0.46 0.78 0.22 -0.55 8.60 8.60 1l3nA12 GLU 21 HA -0.12 0.19 0.90 -0.75 4.29 4.51 1l3nA12 GLU 21 HB2 -0.66 0.01 -0.03 -0.04 2.09 1.37 1l3nA12 GLU 21 HB3 -0.27 -0.03 0.20 -0.04 1.99 1.85 1l3nA12 GLU 21 HG2 0.04 -0.01 -0.33 -0.04 2.34 2.01 1l3nA12 GLU 21 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1l3nA12 GLN 22 H -0.00 0.84 0.14 -0.55 8.47 8.90 1l3nA12 GLN 22 HA 0.04 0.22 0.77 -0.75 4.36 4.64 1l3nA12 GLN 22 HB2 0.04 -0.16 -0.01 -0.04 2.15 1.98 1l3nA12 GLN 22 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 1l3nA12 GLN 22 HG2 0.03 0.24 -0.09 -0.04 2.40 2.54 1l3nA12 GLN 22 HG3 0.04 0.00 -0.42 -0.04 2.39 1.97 1l3nA12 GLN 22 HE21 0.03 0.54 0.05 -0.04 6.97 7.55 1l3nA12 GLN 22 HE22 0.02 -0.12 0.10 -0.04 7.69 7.65 1l3nA12 LYS 23 H 0.07 0.26 0.04 -0.55 8.42 8.24 1l3nA12 LYS 23 HA 0.06 0.03 0.22 -0.75 4.32 3.88 1l3nA12 LYS 23 HB2 0.06 -0.01 0.02 -0.04 1.87 1.90 1l3nA12 LYS 23 HB3 0.11 0.01 0.07 -0.04 1.79 1.93 1l3nA12 LYS 23 HG2 0.06 -0.03 0.14 -0.04 1.46 1.59 1l3nA12 LYS 23 HG3 0.06 -0.02 0.01 -0.04 1.46 1.47 1l3nA12 LYS 23 HD2 0.08 -0.01 0.06 -0.04 1.69 1.78 1l3nA12 LYS 23 HD3 0.12 -0.02 0.04 -0.04 1.68 1.77 1l3nA12 LYS 23 HE2 0.12 0.18 0.21 -0.04 2.99 3.45 1l3nA12 LYS 23 HE3 0.21 -0.06 0.10 -0.04 2.99 3.20 1l3nA12 GLU 24 H 0.04 0.28 -0.09 -0.55 8.60 8.28 1l3nA12 GLU 24 HA 0.02 0.28 0.46 -0.75 4.29 4.30 1l3nA12 GLU 24 HB2 0.03 0.10 -0.08 -0.04 2.09 2.10 1l3nA12 GLU 24 HB3 0.02 -0.10 -0.01 -0.04 1.99 1.87 1l3nA12 GLU 24 HG2 0.02 0.10 0.21 -0.04 2.34 2.63 1l3nA12 GLU 24 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 1l3nA12 SER 25 H 0.01 0.10 0.18 -0.55 8.46 8.20 1l3nA12 SER 25 HA 0.01 0.15 0.38 -0.75 4.49 4.28 1l3nA12 SER 25 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1l3nA12 SER 25 HB3 0.00 0.06 0.12 -0.04 3.93 4.07 1l3nA12 ASN 26 H 0.02 -0.14 -0.33 -0.55 8.53 7.53 1l3nA12 ASN 26 HA 0.01 0.15 0.47 -0.75 4.76 4.65 1l3nA12 ASN 26 HB2 0.02 -0.07 -0.01 -0.04 2.88 2.78 1l3nA12 ASN 26 HB3 0.02 0.04 -0.01 -0.04 2.79 2.80 1l3nA12 ASN 26 HD21 0.01 -0.13 0.01 -0.04 7.03 6.88 1l3nA12 ASN 26 HD22 0.01 0.04 -0.03 -0.04 7.74 7.71 1l3nA12 GLY 27 H 0.03 0.19 -0.52 -0.55 8.43 7.58 1l3nA12 GLY 27 HA2 0.03 0.08 0.42 -0.51 4.01 4.03 1l3nA12 GLY 27 HA3 0.04 -0.12 0.27 -0.51 4.01 3.69 1l3nA12 PRO 28 HA 0.04 0.18 0.64 -0.51 4.44 4.79 1l3nA12 PRO 28 HB2 0.04 -0.08 -0.49 -0.04 2.28 1.71 1l3nA12 PRO 28 HB3 0.03 0.00 -0.09 -0.04 2.02 1.93 1l3nA12 PRO 28 HG2 0.05 -0.03 -0.00 -0.04 2.03 2.01 1l3nA12 PRO 28 HG3 0.04 0.03 -0.00 -0.04 2.03 2.06 1l3nA12 PRO 28 HD2 0.04 0.00 0.23 -0.04 3.68 3.92 1l3nA12 PRO 28 HD3 0.03 0.18 0.18 -0.04 3.65 4.01 1l3nA12 VAL 29 H 0.05 0.45 0.22 -0.55 8.24 8.41 1l3nA12 VAL 29 HA 0.03 0.14 0.55 -0.75 4.13 4.10 1l3nA12 VAL 29 HB 0.08 -0.00 0.00 -0.04 2.12 2.15 1l3nA12 VAL 29 HG13 0.10 0.02 -0.03 -0.04 0.97 1.02 1l3nA12 VAL 29 HG23 0.13 -0.02 -0.35 -0.04 0.95 0.68 1l3nA12 LYS 30 H 0.03 0.76 0.25 -0.55 8.42 8.90 1l3nA12 LYS 30 HA 0.04 0.11 1.05 -0.75 4.32 4.77 1l3nA12 LYS 30 HB2 0.19 0.02 0.07 -0.04 1.87 2.10 1l3nA12 LYS 30 HB3 0.47 0.01 0.20 -0.04 1.79 2.43 1l3nA12 LYS 30 HG2 0.38 -0.04 -0.29 -0.04 1.46 1.48 1l3nA12 LYS 30 HG3 0.14 -0.03 -0.53 -0.04 1.46 1.00 1l3nA12 LYS 30 HD2 0.13 -0.01 -0.11 -0.04 1.69 1.66 1l3nA12 LYS 30 HD3 0.22 0.00 -0.08 -0.04 1.68 1.79 1l3nA12 LYS 30 HE2 0.11 -0.04 -0.21 -0.04 2.99 2.82 1l3nA12 LYS 30 HE3 0.12 -0.12 -0.86 -0.04 2.99 2.09 1l3nA12 VAL 31 H -0.07 0.65 0.25 -0.55 8.24 8.52 1l3nA12 VAL 31 HA -0.60 0.22 0.55 -0.75 4.13 3.54 1l3nA12 VAL 31 HB -0.65 -0.02 -0.02 -0.04 2.12 1.39 1l3nA12 VAL 31 HG13 -0.70 0.03 -0.18 -0.04 0.97 0.08 1l3nA12 VAL 31 HG23 -0.10 -0.02 0.05 -0.04 0.95 0.84 1l3nA12 TRP 32 H -0.31 0.39 -0.11 -0.55 7.97 7.39 1l3nA12 TRP 32 HA -0.07 0.09 0.46 -0.75 4.62 4.35 1l3nA12 TRP 32 HB2 -0.03 0.05 0.14 -0.04 3.23 3.34 1l3nA12 TRP 32 HB3 -0.04 -0.08 0.03 -0.04 3.23 3.09 1l3nA12 TRP 32 HD1 -0.01 -0.01 -0.26 -0.04 7.22 6.90 1l3nA12 TRP 32 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.13 1l3nA12 TRP 32 HE3 -0.02 -0.09 -0.04 -0.04 7.59 7.39 1l3nA12 TRP 32 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1l3nA12 TRP 32 HZ3 -0.00 -0.00 0.08 -0.04 7.13 7.17 1l3nA12 TRP 32 HH2 0.01 -0.02 0.01 -0.04 7.19 7.15 1l3nA12 GLY 33 H 0.15 0.79 0.50 -0.55 8.43 9.33 1l3nA12 GLY 33 HA2 0.21 0.07 0.44 -0.51 4.01 4.22 1l3nA12 GLY 33 HA3 0.08 0.06 0.52 -0.51 4.01 4.17 1l3nA12 SER 34 H 0.08 0.38 0.16 -0.55 8.46 8.53 1l3nA12 SER 34 HA 0.01 0.27 0.96 -0.75 4.49 4.99 1l3nA12 SER 34 HB2 0.04 -0.02 -0.04 -0.04 3.95 3.88 1l3nA12 SER 34 HB3 0.05 0.01 0.15 -0.04 3.93 4.09 1l3nA12 ILE 35 H -0.00 0.63 0.28 -0.55 8.25 8.61 1l3nA12 ILE 35 HA 0.05 0.20 1.10 -0.75 4.18 4.78 1l3nA12 ILE 35 HB 0.06 0.06 -0.04 -0.04 1.89 1.93 1l3nA12 ILE 35 HG12 -0.02 0.12 0.22 -0.04 1.49 1.76 1l3nA12 ILE 35 HG13 0.01 0.04 -0.11 -0.04 1.21 1.10 1l3nA12 ILE 35 HG23 0.13 -0.06 0.00 -0.04 0.93 0.96 1l3nA12 ILE 35 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1l3nA12 LYS 36 H 0.02 0.69 0.32 -0.55 8.42 8.89 1l3nA12 LYS 36 HA 0.00 0.16 0.65 -0.75 4.32 4.38 1l3nA12 LYS 36 HB2 0.01 0.01 0.00 -0.04 1.87 1.85 1l3nA12 LYS 36 HB3 0.01 -0.04 -0.10 -0.04 1.79 1.62 1l3nA12 LYS 36 HG2 0.02 0.09 0.16 -0.04 1.46 1.68 1l3nA12 LYS 36 HG3 0.01 0.07 0.07 -0.04 1.46 1.57 1l3nA12 LYS 36 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1l3nA12 LYS 36 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1l3nA12 LYS 36 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1l3nA12 LYS 36 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.90 1l3nA12 GLY 37 H -0.01 0.20 0.05 -0.55 8.43 8.12 1l3nA12 GLY 37 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 1l3nA12 GLY 37 HA3 -0.01 0.29 0.31 -0.51 4.01 4.09 1l3nA12 LEU 38 H -0.03 0.23 -0.09 -0.55 8.37 7.94 1l3nA12 LEU 38 HA -0.14 0.05 0.48 -0.75 4.35 3.98 1l3nA12 LEU 38 HB2 -0.05 0.01 -0.08 -0.04 1.64 1.47 1l3nA12 LEU 38 HB3 -0.24 0.28 -0.02 -0.04 1.64 1.63 1l3nA12 LEU 38 HG -0.03 -0.00 -0.13 -0.04 1.64 1.43 1l3nA12 LEU 38 HD13 -0.35 0.02 -0.09 -0.04 0.93 0.48 1l3nA12 LEU 38 HD23 -0.00 -0.02 -0.26 -0.04 0.89 0.56 1l3nA12 THR 39 H -0.30 0.21 0.12 -0.55 8.28 7.76 1l3nA12 THR 39 HA -0.00 0.15 0.68 -0.75 4.39 4.46 1l3nA12 THR 39 HB -0.01 -0.00 0.03 -0.04 4.32 4.30 1l3nA12 THR 39 HG23 0.05 0.04 -0.00 -0.04 1.22 1.27 1l3nA12 GLU 40 H 0.06 0.03 0.05 -0.55 8.60 8.19 1l3nA12 GLU 40 HA 0.08 0.23 -0.02 -0.75 4.29 3.83 1l3nA12 GLU 40 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 1l3nA12 GLU 40 HB3 0.05 -0.02 0.00 -0.04 1.99 1.99 1l3nA12 GLU 40 HG2 0.03 0.01 -0.14 -0.04 2.34 2.19 1l3nA12 GLU 40 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1l3nA12 GLY 41 H 0.05 0.22 0.19 -0.55 8.43 8.34 1l3nA12 GLY 41 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.74 1l3nA12 GLY 41 HA3 -0.04 0.12 0.31 -0.51 4.01 3.89 1l3nA12 LEU 42 H -0.12 0.02 0.10 -0.55 8.37 7.83 1l3nA12 LEU 42 HA -0.10 0.13 -0.01 -0.75 4.35 3.61 1l3nA12 LEU 42 HB2 -0.10 -0.06 -0.02 -0.04 1.64 1.41 1l3nA12 LEU 42 HB3 -0.06 0.01 -0.19 -0.04 1.64 1.36 1l3nA12 LEU 42 HG -0.06 -0.06 0.05 -0.04 1.64 1.53 1l3nA12 LEU 42 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1l3nA12 LEU 42 HD23 -0.04 0.04 -0.08 -0.04 0.89 0.77 1l3nA12 HIS 43 H -0.03 0.42 0.06 -0.55 8.41 8.31 1l3nA12 HIS 43 HA 0.07 0.18 0.37 -0.75 4.63 4.50 1l3nA12 HIS 43 HB2 0.08 -0.06 0.07 -0.04 3.26 3.30 1l3nA12 HIS 43 HB3 0.13 0.13 -0.03 -0.04 3.20 3.38 1l3nA12 HIS 43 HD2 0.02 -0.03 -0.13 -0.04 6.97 6.78 1l3nA12 HIS 43 HE1 0.04 -0.12 0.05 -0.04 7.75 7.67 1l3nA12 GLY 44 H 0.11 0.79 0.19 -0.55 8.43 8.97 1l3nA12 GLY 44 HA2 -0.10 -0.04 0.42 -0.51 4.01 3.77 1l3nA12 GLY 44 HA3 -0.01 -0.05 0.38 -0.51 4.01 3.82 1l3nA12 PHE 45 H -0.48 0.67 0.27 -0.55 8.34 8.24 1l3nA12 PHE 45 HA -0.17 0.29 0.95 -0.75 4.62 4.94 1l3nA12 PHE 45 HB2 -0.07 0.01 -0.02 -0.04 3.15 3.03 1l3nA12 PHE 45 HB3 -0.08 -0.01 -0.03 -0.04 3.06 2.90 1l3nA12 PHE 45 HD2 -0.00 0.06 0.00 -0.04 7.28 7.29 1l3nA12 PHE 45 HE2 -0.00 -0.02 -0.09 -0.04 7.38 7.23 1l3nA12 PHE 45 HZ 0.01 -0.06 -0.13 -0.04 7.32 7.10 1l3nA12 HIS 46 H -0.36 0.53 0.23 -0.55 8.41 8.27 1l3nA12 HIS 46 HA -0.09 0.05 0.77 -0.75 4.63 4.61 1l3nA12 HIS 46 HB2 -0.70 0.14 -0.08 -0.04 3.26 2.58 1l3nA12 HIS 46 HB3 -0.33 -0.00 0.38 -0.04 3.20 3.20 1l3nA12 HIS 46 HD2 0.18 -0.11 -0.00 -0.04 6.97 7.00 1l3nA12 HIS 46 HE1 -0.91 -0.00 -0.01 -0.04 7.75 6.78 1l3nA12 VAL 47 H -0.14 0.58 0.37 -0.55 8.24 8.49 1l3nA12 VAL 47 HA 0.02 0.13 0.76 -0.75 4.13 4.28 1l3nA12 VAL 47 HB -0.08 -0.09 0.06 -0.04 2.12 1.97 1l3nA12 VAL 47 HG13 -0.01 0.06 -0.05 -0.04 0.97 0.93 1l3nA12 VAL 47 HG23 0.04 -0.01 0.00 -0.04 0.95 0.95 1l3nA12 HIS 48 H 0.10 0.61 0.32 -0.55 8.41 8.90 1l3nA12 HIS 48 HA 0.01 -0.00 0.59 -0.75 4.63 4.47 1l3nA12 HIS 48 HB2 0.01 0.12 -0.03 -0.04 3.26 3.31 1l3nA12 HIS 48 HB3 0.01 0.19 -0.04 -0.04 3.20 3.31 1l3nA12 HIS 48 HD2 0.05 0.02 -0.34 -0.04 6.97 6.66 1l3nA12 HIS 48 HE1 0.23 -0.17 -0.10 -0.04 7.75 7.66 1l3nA12 GLU 49 H -0.00 0.26 0.14 -0.55 8.60 8.45 1l3nA12 GLU 49 HA -0.17 0.08 0.59 -0.75 4.29 4.03 1l3nA12 GLU 49 HB2 -0.13 0.05 0.10 -0.04 2.09 2.07 1l3nA12 GLU 49 HB3 -0.25 -0.01 0.28 -0.04 1.99 1.97 1l3nA12 GLU 49 HG2 -1.94 -0.04 -0.15 -0.04 2.34 0.16 1l3nA12 GLU 49 HG3 -0.51 0.01 -0.01 -0.04 2.34 1.78 1l3nA12 PHE 50 H -0.09 0.48 0.25 -0.55 8.34 8.43 1l3nA12 PHE 50 HA 0.04 0.05 0.46 -0.75 4.62 4.41 1l3nA12 PHE 50 HB2 0.04 0.11 0.03 -0.04 3.15 3.29 1l3nA12 PHE 50 HB3 0.02 -0.25 0.02 -0.04 3.06 2.81 1l3nA12 PHE 50 HD2 0.06 0.09 -0.02 -0.04 7.28 7.37 1l3nA12 PHE 50 HE2 0.11 -0.01 -0.00 -0.04 7.38 7.43 1l3nA12 PHE 50 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.31 1l3nA12 GLY 51 H 0.15 0.08 0.27 -0.55 8.43 8.39 1l3nA12 GLY 51 HA2 0.04 0.03 0.25 -0.51 4.01 3.82 1l3nA12 GLY 51 HA3 0.04 0.24 0.30 -0.51 4.01 4.09 1l3nA12 ASP 52 H 0.14 -0.03 -0.11 -0.55 8.40 7.86 1l3nA12 ASP 52 HA 0.03 0.07 0.25 -0.75 4.63 4.22 1l3nA12 ASP 52 HB2 -0.01 0.01 0.09 -0.04 2.71 2.77 1l3nA12 ASP 52 HB3 0.05 0.08 0.03 -0.04 2.70 2.82 1l3nA12 ASN 53 H -0.00 0.03 0.19 -0.55 8.53 8.20 1l3nA12 ASN 53 HA -0.01 -0.05 0.59 -0.75 4.76 4.53 1l3nA12 ASN 53 HB2 -0.01 0.12 -0.10 -0.04 2.88 2.85 1l3nA12 ASN 53 HB3 -0.01 0.03 0.12 -0.04 2.79 2.88 1l3nA12 ASN 53 HD21 -0.01 0.58 -0.15 -0.04 7.03 7.42 1l3nA12 ASN 53 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 1l3nA12 THR 54 H -0.02 0.08 0.12 -0.55 8.28 7.91 1l3nA12 THR 54 HA -0.02 0.16 0.21 -0.75 4.39 3.99 1l3nA12 THR 54 HB -0.03 0.07 -0.01 -0.04 4.32 4.32 1l3nA12 THR 54 HG23 -0.02 0.04 0.05 -0.04 1.22 1.24 1l3nA12 ALA 55 H -0.02 -0.08 -0.18 -0.55 8.40 7.58 1l3nA12 ALA 55 HA -0.02 0.18 0.51 -0.75 4.34 4.26 1l3nA12 ALA 55 HB3 -0.02 -0.05 0.02 -0.04 1.41 1.32 1l3nA12 GLY 56 H -0.02 0.18 -0.37 -0.55 8.43 7.67 1l3nA12 GLY 56 HA2 -0.02 0.14 0.29 -0.51 4.01 3.91 1l3nA12 GLY 56 HA3 -0.02 0.21 0.79 -0.51 4.01 4.48 1l3nA12 CYS 57 H -0.03 0.14 0.16 -0.55 8.50 8.23 1l3nA12 CYS 57 HA -0.04 0.10 0.31 -0.75 4.58 4.19 1l3nA12 CYS 57 HB2 -0.05 -0.00 -0.16 -0.04 2.97 2.72 1l3nA12 CYS 57 HB3 -0.07 0.14 -0.02 -0.04 2.97 2.98 1l3nA12 THR 58 H -0.03 -0.16 -0.52 -0.55 8.28 7.02 1l3nA12 THR 58 HA -0.04 0.20 0.60 -0.75 4.39 4.39 1l3nA12 THR 58 HB -0.01 0.02 -0.08 -0.04 4.32 4.21 1l3nA12 THR 58 HG23 -0.02 0.08 -0.12 -0.04 1.22 1.12 1l3nA12 SER 59 H -0.01 -0.03 -0.07 -0.55 8.46 7.80 1l3nA12 SER 59 HA 0.02 0.12 0.18 -0.75 4.49 4.05 1l3nA12 SER 59 HB2 -0.02 -0.16 -0.11 -0.04 3.95 3.62 1l3nA12 SER 59 HB3 -0.06 0.11 -0.03 -0.04 3.93 3.91 1l3nA12 ALA 60 H 0.02 -0.14 -0.62 -0.55 8.40 7.12 1l3nA12 ALA 60 HA 0.15 0.13 0.17 -0.75 4.34 4.03 1l3nA12 ALA 60 HB3 -0.04 0.04 -0.18 -0.04 1.41 1.19 1l3nA12 GLY 61 H 0.06 0.48 -0.44 -0.55 8.43 7.99 1l3nA12 GLY 61 HA2 0.08 -0.03 0.28 -0.51 4.01 3.84 1l3nA12 GLY 61 HA3 0.19 0.02 0.55 -0.51 4.01 4.27 1l3nA12 PRO 62 HA 0.02 0.16 0.58 -0.51 4.44 4.68 1l3nA12 PRO 62 HB2 -0.46 -0.08 0.07 -0.04 2.28 1.77 1l3nA12 PRO 62 HB3 -0.29 0.01 0.08 -0.04 2.02 1.77 1l3nA12 PRO 62 HG2 -2.13 0.04 -0.11 -0.04 2.03 -0.20 1l3nA12 PRO 62 HG3 -0.80 0.04 0.00 -0.04 2.03 1.23 1l3nA12 PRO 62 HD2 -0.78 0.12 0.19 -0.04 3.68 3.17 1l3nA12 PRO 62 HD3 -0.28 0.13 0.11 -0.04 3.65 3.56 1l3nA12 HIS 63 H -0.46 0.10 -0.04 -0.55 8.41 7.45 1l3nA12 HIS 63 HA -0.34 0.22 0.46 -0.75 4.63 4.22 1l3nA12 HIS 63 HB2 -0.43 0.06 0.26 -0.04 3.26 3.11 1l3nA12 HIS 63 HB3 -0.29 -0.08 0.16 -0.04 3.20 2.95 1l3nA12 HIS 63 HD2 -0.97 -0.02 -0.30 -0.04 6.97 5.64 1l3nA12 HIS 63 HE1 -1.51 -0.08 0.07 -0.04 7.75 6.20 1l3nA12 PHE 64 H -0.11 0.56 -0.26 -0.55 8.34 7.98 1l3nA12 PHE 64 HA -0.13 0.12 0.49 -0.75 4.62 4.35 1l3nA12 PHE 64 HB2 -0.13 0.00 0.16 -0.04 3.15 3.14 1l3nA12 PHE 64 HB3 -0.09 0.04 0.09 -0.04 3.06 3.07 1l3nA12 PHE 64 HD2 0.01 0.06 -0.03 -0.04 7.28 7.28 1l3nA12 PHE 64 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 1l3nA12 PHE 64 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 1l3nA12 ASN 65 H -0.08 0.63 -0.03 -0.55 8.53 8.50 1l3nA12 ASN 65 HA -0.05 0.13 0.44 -0.75 4.76 4.53 1l3nA12 ASN 65 HB2 -0.02 0.01 -0.19 -0.04 2.88 2.64 1l3nA12 ASN 65 HB3 -0.06 -0.05 -0.11 -0.04 2.79 2.52 1l3nA12 ASN 65 HD21 -0.47 0.61 0.22 -0.04 7.03 7.35 1l3nA12 ASN 65 HD22 -0.15 -0.09 -0.08 -0.04 7.74 7.37 1l3nA12 PRO 66 HA -0.03 0.11 0.43 -0.51 4.44 4.44 1l3nA12 PRO 66 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.22 1l3nA12 PRO 66 HB3 -0.04 0.04 0.08 -0.04 2.02 2.05 1l3nA12 PRO 66 HG2 -0.08 0.01 0.08 -0.04 2.03 2.00 1l3nA12 PRO 66 HG3 -0.11 0.07 0.06 -0.04 2.03 2.01 1l3nA12 PRO 66 HD2 -0.06 0.08 0.14 -0.04 3.68 3.80 1l3nA12 PRO 66 HD3 -0.06 0.21 0.15 -0.04 3.65 3.90 1l3nA12 LEU 67 H -0.02 0.12 -0.17 -0.55 8.37 7.76 1l3nA12 LEU 67 HA 0.00 0.09 0.37 -0.75 4.35 4.06 1l3nA12 LEU 67 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 1l3nA12 LEU 67 HB3 0.01 0.05 0.16 -0.04 1.64 1.82 1l3nA12 LEU 67 HG -0.03 -0.09 -0.03 -0.04 1.64 1.44 1l3nA12 LEU 67 HD13 -0.05 0.00 0.04 -0.04 0.93 0.89 1l3nA12 LEU 67 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1l3nA12 SER 68 H 0.02 0.59 -0.43 -0.55 8.46 8.09 1l3nA12 SER 68 HA 0.10 -0.06 0.13 -0.75 4.49 3.90 1l3nA12 SER 68 HB2 0.05 -0.04 -0.00 -0.04 3.95 3.92 1l3nA12 SER 68 HB3 0.02 0.12 0.04 -0.04 3.93 4.06 1l3nA12 ARG 69 H 0.22 0.07 0.07 -0.55 8.46 8.26 1l3nA12 ARG 69 HA 0.05 0.07 0.84 -0.75 4.34 4.54 1l3nA12 ARG 69 HB2 0.05 0.28 0.24 -0.04 1.90 2.43 1l3nA12 ARG 69 HB3 0.01 -0.16 0.20 -0.04 1.80 1.81 1l3nA12 ARG 69 HG2 0.02 -0.10 0.00 -0.04 1.67 1.54 1l3nA12 ARG 69 HG3 0.04 0.06 -0.61 -0.04 1.67 1.12 1l3nA12 ARG 69 HD2 0.02 0.19 0.03 -0.04 3.22 3.43 1l3nA12 ARG 69 HD3 0.01 -0.10 0.04 -0.04 3.22 3.13 1l3nA12 LYS 70 H -0.03 0.85 0.29 -0.55 8.42 8.97 1l3nA12 LYS 70 HA 0.02 0.17 0.63 -0.75 4.32 4.38 1l3nA12 LYS 70 HB2 -0.10 -0.13 -0.21 -0.04 1.87 1.39 1l3nA12 LYS 70 HB3 -0.06 0.01 0.04 -0.04 1.79 1.74 1l3nA12 LYS 70 HG2 -0.01 -0.05 -0.50 -0.04 1.46 0.85 1l3nA12 LYS 70 HG3 -0.03 -0.06 -0.09 -0.04 1.46 1.25 1l3nA12 LYS 70 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 1l3nA12 LYS 70 HD3 0.02 0.12 0.16 -0.04 1.68 1.94 1l3nA12 LYS 70 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 1l3nA12 LYS 70 HE3 0.02 0.14 0.00 -0.04 2.99 3.11 1l3nA12 HIS 71 H -0.06 0.14 0.12 -0.55 8.41 8.07 1l3nA12 HIS 71 HA -1.02 -0.02 0.80 -0.75 4.63 3.64 1l3nA12 HIS 71 HB2 -0.02 0.03 -0.32 -0.04 3.26 2.92 1l3nA12 HIS 71 HB3 -0.11 0.06 0.18 -0.04 3.20 3.29 1l3nA12 HIS 71 HD2 -0.06 -0.29 -0.11 -0.04 6.97 6.46 1l3nA12 HIS 71 HE1 -0.11 -0.01 0.04 -0.04 7.75 7.62 1l3nA12 GLY 72 H -0.62 0.02 0.10 -0.55 8.43 7.39 1l3nA12 GLY 72 HA2 -0.27 0.30 0.61 -0.51 4.01 4.14 1l3nA12 GLY 72 HA3 -0.24 -0.07 0.23 -0.51 4.01 3.42 1l3nA12 GLY 73 H -0.13 0.20 0.28 -0.55 8.43 8.24 1l3nA12 GLY 73 HA2 -0.07 0.22 0.37 -0.51 4.01 4.02 1l3nA12 GLY 73 HA3 -0.06 0.10 0.56 -0.51 4.01 4.09 1l3nA12 PRO 74 HA -0.01 0.16 0.54 -0.51 4.44 4.62 1l3nA12 PRO 74 HB2 -0.00 0.06 0.16 -0.04 2.28 2.45 1l3nA12 PRO 74 HB3 0.00 0.03 0.14 -0.04 2.02 2.14 1l3nA12 PRO 74 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.98 1l3nA12 PRO 74 HG3 0.01 0.06 0.02 -0.04 2.03 2.07 1l3nA12 PRO 74 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 1l3nA12 PRO 74 HD3 0.01 0.26 0.24 -0.04 3.65 4.12 1l3nA12 LYS 75 H -0.04 -0.16 -0.92 -0.55 8.42 6.74 1l3nA12 LYS 75 HA -0.02 0.20 0.72 -0.75 4.32 4.47 1l3nA12 LYS 75 HB2 -0.03 -0.04 -0.10 -0.04 1.87 1.66 1l3nA12 LYS 75 HB3 -0.02 0.04 0.08 -0.04 1.79 1.84 1l3nA12 LYS 75 HG2 -0.01 0.14 -0.29 -0.04 1.46 1.25 1l3nA12 LYS 75 HG3 -0.02 -0.10 -0.23 -0.04 1.46 1.07 1l3nA12 LYS 75 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.55 1l3nA12 LYS 75 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 1l3nA12 LYS 75 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1l3nA12 LYS 75 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1l3nA12 ASP 76 H -0.05 0.46 0.19 -0.55 8.40 8.45 1l3nA12 ASP 76 HA -0.04 0.24 0.87 -0.75 4.63 4.94 1l3nA12 ASP 76 HB2 -0.10 0.07 0.10 -0.04 2.71 2.73 1l3nA12 ASP 76 HB3 -0.10 -0.10 0.17 -0.04 2.70 2.62 1l3nA12 GLU 77 H -0.04 0.11 0.21 -0.55 8.60 8.33 1l3nA12 GLU 77 HA -0.02 0.23 0.79 -0.75 4.29 4.54 1l3nA12 GLU 77 HB2 -0.01 0.06 0.11 -0.04 2.09 2.20 1l3nA12 GLU 77 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 1l3nA12 GLU 77 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 1l3nA12 GLU 77 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.33 1l3nA12 GLU 78 H -0.05 -0.11 0.08 -0.55 8.60 7.97 1l3nA12 GLU 78 HA -0.02 0.29 0.65 -0.75 4.29 4.46 1l3nA12 GLU 78 HB2 -0.05 -0.06 0.05 -0.04 2.09 1.99 1l3nA12 GLU 78 HB3 -0.04 -0.04 0.10 -0.04 1.99 1.96 1l3nA12 GLU 78 HG2 -0.01 0.12 -0.03 -0.04 2.34 2.37 1l3nA12 GLU 78 HG3 -0.02 -0.06 -0.08 -0.04 2.34 2.14 1l3nA12 ARG 79 H -0.07 -0.05 -0.35 -0.55 8.46 7.44 1l3nA12 ARG 79 HA -0.22 -0.18 0.40 -0.75 4.34 3.59 1l3nA12 ARG 79 HB2 -0.06 -0.13 -0.05 -0.04 1.90 1.61 1l3nA12 ARG 79 HB3 -0.08 -0.00 0.08 -0.04 1.80 1.76 1l3nA12 ARG 79 HG2 -0.03 0.07 -0.24 -0.04 1.67 1.44 1l3nA12 ARG 79 HG3 -0.01 -0.01 -0.30 -0.04 1.67 1.31 1l3nA12 ARG 79 HD2 -0.03 0.13 -0.13 -0.04 3.22 3.14 1l3nA12 ARG 79 HD3 -0.02 0.05 -0.08 -0.04 3.22 3.13 1l3nA12 HIS 80 H -0.10 -0.12 0.21 -0.55 8.41 7.86 1l3nA12 HIS 80 HA 0.01 0.25 0.39 -0.75 4.63 4.52 1l3nA12 HIS 80 HB2 0.03 -0.18 0.20 -0.04 3.26 3.28 1l3nA12 HIS 80 HB3 0.03 0.07 0.08 -0.04 3.20 3.34 1l3nA12 HIS 80 HD2 0.54 -0.05 0.14 -0.04 6.97 7.56 1l3nA12 HIS 80 HE1 0.06 0.13 -0.16 -0.04 7.75 7.74 1l3nA12 VAL 81 H 0.10 0.06 0.03 -0.55 8.24 7.88 1l3nA12 VAL 81 HA 0.01 0.18 0.39 -0.75 4.13 3.96 1l3nA12 VAL 81 HB -0.01 0.05 -0.24 -0.04 2.12 1.87 1l3nA12 VAL 81 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 1l3nA12 VAL 81 HG23 -0.06 0.01 0.08 -0.04 0.95 0.93 1l3nA12 GLY 82 H 0.03 -0.05 0.03 -0.55 8.43 7.89 1l3nA12 GLY 82 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 1l3nA12 GLY 82 HA3 -0.01 0.18 0.49 -0.51 4.01 4.17 1l3nA12 ASP 83 H 0.02 0.17 0.08 -0.55 8.40 8.13 1l3nA12 ASP 83 HA 0.15 0.23 0.93 -0.75 4.63 5.19 1l3nA12 ASP 83 HB2 -0.05 -0.07 0.11 -0.04 2.71 2.66 1l3nA12 ASP 83 HB3 -0.06 0.24 0.10 -0.04 2.70 2.95 1l3nA12 LEU 84 H 0.15 0.61 0.21 -0.55 8.37 8.81 1l3nA12 LEU 84 HA 0.08 0.08 0.74 -0.75 4.35 4.49 1l3nA12 LEU 84 HB2 0.27 0.17 0.00 -0.04 1.64 2.03 1l3nA12 LEU 84 HB3 0.15 -0.04 0.11 -0.04 1.64 1.82 1l3nA12 LEU 84 HG 0.09 -0.08 -0.25 -0.04 1.64 1.35 1l3nA12 LEU 84 HD13 0.15 0.01 -0.12 -0.04 0.93 0.93 1l3nA12 LEU 84 HD23 0.05 0.00 -0.13 -0.04 0.89 0.78 1l3nA12 GLY 85 H 0.15 -0.01 -0.60 -0.55 8.43 7.42 1l3nA12 GLY 85 HA2 0.18 0.02 0.34 -0.51 4.01 4.05 1l3nA12 GLY 85 HA3 0.07 0.00 0.37 -0.51 4.01 3.94 1l3nA12 ASN 86 H 0.05 0.21 0.22 -0.55 8.53 8.46 1l3nA12 ASN 86 HA 0.07 0.28 0.60 -0.75 4.76 4.95 1l3nA12 ASN 86 HB2 -0.01 0.02 -0.30 -0.04 2.88 2.55 1l3nA12 ASN 86 HB3 0.07 -0.10 -0.34 -0.04 2.79 2.37 1l3nA12 ASN 86 HD21 0.02 -0.14 -0.01 -0.04 7.03 6.86 1l3nA12 ASN 86 HD22 0.02 0.11 -0.06 -0.04 7.74 7.77 1l3nA12 VAL 87 H 0.05 0.68 0.22 -0.55 8.24 8.64 1l3nA12 VAL 87 HA -0.09 0.08 0.65 -0.75 4.13 4.02 1l3nA12 VAL 87 HB -0.29 0.08 -0.00 -0.04 2.12 1.86 1l3nA12 VAL 87 HG13 -0.44 -0.00 -0.02 -0.04 0.97 0.47 1l3nA12 VAL 87 HG23 -0.48 0.04 -0.03 -0.04 0.95 0.44 1l3nA12 THR 88 H -0.06 0.14 0.17 -0.55 8.28 7.98 1l3nA12 THR 88 HA -0.01 0.17 0.14 -0.75 4.39 3.93 1l3nA12 THR 88 HB -0.03 0.00 0.06 -0.04 4.32 4.31 1l3nA12 THR 88 HG23 -0.02 -0.00 -0.01 -0.04 1.22 1.14 1l3nA12 ALA 89 H 0.10 0.76 0.16 -0.55 8.40 8.87 1l3nA12 ALA 89 HA 0.02 0.06 0.58 -0.75 4.34 4.25 1l3nA12 ALA 89 HB3 0.09 0.04 -0.24 -0.04 1.41 1.27 1l3nA12 ASP 90 H 0.01 0.75 0.16 -0.55 8.40 8.77 1l3nA12 ASP 90 HA 0.01 0.08 0.55 -0.75 4.63 4.52 1l3nA12 ASP 90 HB2 0.00 0.14 0.20 -0.04 2.71 3.01 1l3nA12 ASP 90 HB3 0.00 -0.11 0.14 -0.04 2.70 2.69 1l3nA12 LYS 91 H 0.01 0.17 0.16 -0.55 8.42 8.21 1l3nA12 LYS 91 HA 0.02 0.09 0.35 -0.75 4.32 4.03 1l3nA12 LYS 91 HB2 0.01 0.06 0.13 -0.04 1.87 2.02 1l3nA12 LYS 91 HB3 0.01 0.00 0.15 -0.04 1.79 1.91 1l3nA12 LYS 91 HG2 0.01 0.06 -0.19 -0.04 1.46 1.30 1l3nA12 LYS 91 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1l3nA12 LYS 91 HD2 0.01 0.00 0.12 -0.04 1.69 1.78 1l3nA12 LYS 91 HD3 0.01 -0.23 0.09 -0.04 1.68 1.50 1l3nA12 LYS 91 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 1l3nA12 LYS 91 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1l3nA12 ASP 92 H 0.01 -0.06 -0.45 -0.55 8.40 7.35 1l3nA12 ASP 92 HA 0.00 0.17 0.48 -0.75 4.63 4.53 1l3nA12 ASP 92 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 1l3nA12 ASP 92 HB3 0.00 -0.09 -0.01 -0.04 2.70 2.56 1l3nA12 GLY 93 H 0.01 0.48 -0.54 -0.55 8.43 7.83 1l3nA12 GLY 93 HA2 -0.01 0.11 -0.16 -0.51 4.01 3.44 1l3nA12 GLY 93 HA3 -0.01 0.18 0.56 -0.51 4.01 4.23 1l3nA12 VAL 94 H 0.00 -0.06 -0.28 -0.55 8.24 7.35 1l3nA12 VAL 94 HA 0.00 0.40 0.73 -0.75 4.13 4.50 1l3nA12 VAL 94 HB 0.00 -0.16 0.12 -0.04 2.12 2.04 1l3nA12 VAL 94 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1l3nA12 VAL 94 HG23 0.00 0.03 -0.09 -0.04 0.95 0.86 1l3nA12 ALA 95 H -0.01 0.79 0.27 -0.55 8.40 8.92 1l3nA12 ALA 95 HA -0.02 0.17 0.99 -0.75 4.34 4.73 1l3nA12 ALA 95 HB3 -0.04 0.03 -0.29 -0.04 1.41 1.07 1l3nA12 ASP 96 H -0.04 0.23 0.17 -0.55 8.40 8.21 1l3nA12 ASP 96 HA -0.02 0.19 0.88 -0.75 4.63 4.93 1l3nA12 ASP 96 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.71 1l3nA12 ASP 96 HB3 -0.03 -0.02 0.13 -0.04 2.70 2.74 1l3nA12 VAL 97 H -0.03 0.85 0.46 -0.55 8.24 8.97 1l3nA12 VAL 97 HA -0.12 0.07 0.73 -0.75 4.13 4.05 1l3nA12 VAL 97 HB -0.06 -0.00 0.18 -0.04 2.12 2.20 1l3nA12 VAL 97 HG13 -0.07 -0.00 -0.01 -0.04 0.97 0.85 1l3nA12 VAL 97 HG23 -0.52 0.02 -0.18 -0.04 0.95 0.22 1l3nA12 SER 98 H -0.02 0.16 0.00 -0.55 8.46 8.06 1l3nA12 SER 98 HA 0.14 0.10 0.57 -0.75 4.49 4.54 1l3nA12 SER 98 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1l3nA12 SER 98 HB3 0.03 0.11 -0.13 -0.04 3.93 3.89 1l3nA12 ILE 99 H 0.04 0.25 -0.05 -0.55 8.25 7.93 1l3nA12 ILE 99 HA 0.02 0.16 0.62 -0.75 4.18 4.23 1l3nA12 ILE 99 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1l3nA12 ILE 99 HG12 0.00 0.08 -0.08 -0.04 1.49 1.46 1l3nA12 ILE 99 HG13 -0.01 -0.21 -0.23 -0.04 1.21 0.72 1l3nA12 ILE 99 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 1l3nA12 ILE 99 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 1l3nA12 GLU 100 H 0.03 0.21 0.12 -0.55 8.60 8.42 1l3nA12 GLU 100 HA 0.05 0.11 0.61 -0.75 4.29 4.30 1l3nA12 GLU 100 HB2 0.04 0.04 -0.10 -0.04 2.09 2.03 1l3nA12 GLU 100 HB3 0.07 0.04 -0.01 -0.04 1.99 2.05 1l3nA12 GLU 100 HG2 0.03 -0.03 0.16 -0.04 2.34 2.46 1l3nA12 GLU 100 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 1l3nA12 ASP 101 H 0.01 0.71 0.14 -0.55 8.40 8.72 1l3nA12 ASP 101 HA 0.02 0.07 0.67 -0.75 4.63 4.64 1l3nA12 ASP 101 HB2 0.02 0.01 0.04 -0.04 2.71 2.74 1l3nA12 ASP 101 HB3 0.04 0.08 0.19 -0.04 2.70 2.96 1l3nA12 SER 102 H 0.03 0.23 0.09 -0.55 8.46 8.26 1l3nA12 SER 102 HA 0.03 0.20 0.73 -0.75 4.49 4.70 1l3nA12 SER 102 HB2 0.02 0.05 0.17 -0.04 3.95 4.15 1l3nA12 SER 102 HB3 0.03 -0.00 -0.01 -0.04 3.93 3.91 1l3nA12 VAL 103 H 0.04 -0.04 -0.22 -0.55 8.24 7.47 1l3nA12 VAL 103 HA 0.04 0.19 0.61 -0.75 4.13 4.22 1l3nA12 VAL 103 HB 0.02 0.07 -0.06 -0.04 2.12 2.11 1l3nA12 VAL 103 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.81 1l3nA12 VAL 103 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 1l3nA12 ILE 104 H 0.06 -0.09 0.05 -0.55 8.25 7.71 1l3nA12 ILE 104 HA 0.12 0.28 0.83 -0.75 4.18 4.65 1l3nA12 ILE 104 HB 0.10 0.01 0.15 -0.04 1.89 2.11 1l3nA12 ILE 104 HG12 0.09 -0.01 -0.14 -0.04 1.49 1.39 1l3nA12 ILE 104 HG13 0.07 0.09 -0.01 -0.04 1.21 1.32 1l3nA12 ILE 104 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 1l3nA12 ILE 104 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1l3nA12 SER 105 H 0.09 0.29 0.09 -0.55 8.46 8.38 1l3nA12 SER 105 HA 0.05 0.15 0.66 -0.75 4.49 4.60 1l3nA12 SER 105 HB2 0.03 0.13 -0.20 -0.04 3.95 3.88 1l3nA12 SER 105 HB3 0.01 0.01 -0.09 -0.04 3.93 3.82 1l3nA12 LEU 106 H 0.03 0.27 0.06 -0.55 8.37 8.18 1l3nA12 LEU 106 HA -0.02 -0.01 0.47 -0.75 4.35 4.04 1l3nA12 LEU 106 HB2 0.00 0.12 -0.15 -0.04 1.64 1.57 1l3nA12 LEU 106 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.44 1l3nA12 LEU 106 HG 0.06 -0.00 -0.12 -0.04 1.64 1.54 1l3nA12 LEU 106 HD13 0.02 0.00 -0.36 -0.04 0.93 0.56 1l3nA12 LEU 106 HD23 -0.06 -0.00 -0.21 -0.04 0.89 0.58 1l3nA12 SER 107 H -0.01 0.20 -0.29 -0.55 8.46 7.81 1l3nA12 SER 107 HA -0.03 0.04 0.47 -0.75 4.49 4.21 1l3nA12 SER 107 HB2 -0.02 0.14 -0.22 -0.04 3.95 3.80 1l3nA12 SER 107 HB3 -0.02 0.05 -0.07 -0.04 3.93 3.84 1l3nA12 GLY 108 H -0.06 0.08 0.02 -0.55 8.43 7.93 1l3nA12 GLY 108 HA2 -0.09 0.05 0.33 -0.51 4.01 3.80 1l3nA12 GLY 108 HA3 -0.12 0.25 0.81 -0.51 4.01 4.44 1l3nA12 ASP 109 H -0.09 0.11 0.09 -0.55 8.40 7.96 1l3nA12 ASP 109 HA -0.05 0.06 0.40 -0.75 4.63 4.29 1l3nA12 ASP 109 HB2 -0.10 -0.01 -0.02 -0.04 2.71 2.54 1l3nA12 ASP 109 HB3 -0.42 0.17 0.15 -0.04 2.70 2.57 1l3nA12 HIS 110 H -0.51 0.73 -0.00 -0.55 8.41 8.08 1l3nA12 HIS 110 HA -0.01 0.12 0.02 -0.75 4.63 4.01 1l3nA12 HIS 110 HB2 -0.00 -0.03 -0.04 -0.04 3.26 3.15 1l3nA12 HIS 110 HB3 -0.01 0.01 0.09 -0.04 3.20 3.26 1l3nA12 HIS 110 HD2 0.01 0.00 0.06 -0.04 6.97 6.99 1l3nA12 HIS 110 HE1 0.00 -0.04 0.02 -0.04 7.75 7.69 1l3nA12 SER 111 H -0.01 -0.13 -0.97 -0.55 8.46 6.80 1l3nA12 SER 111 HA -0.01 -0.00 -0.17 -0.75 4.49 3.56 1l3nA12 SER 111 HB2 -0.02 -0.25 -0.03 -0.04 3.95 3.61 1l3nA12 SER 111 HB3 -0.01 0.09 0.05 -0.04 3.93 4.02 1l3nA12 ILE 112 H -0.01 0.25 0.09 -0.55 8.25 8.04 1l3nA12 ILE 112 HA -0.03 0.23 0.40 -0.75 4.18 4.03 1l3nA12 ILE 112 HB -0.08 -0.06 0.07 -0.04 1.89 1.79 1l3nA12 ILE 112 HG12 -0.01 0.11 -0.21 -0.04 1.49 1.34 1l3nA12 ILE 112 HG13 -0.17 -0.03 -0.24 -0.04 1.21 0.73 1l3nA12 ILE 112 HG23 0.03 0.02 -0.00 -0.04 0.93 0.94 1l3nA12 ILE 112 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.70 1l3nA12 ILE 113 H -0.07 0.06 -0.58 -0.55 8.25 7.11 1l3nA12 ILE 113 HA -0.15 -0.03 0.47 -0.75 4.18 3.72 1l3nA12 ILE 113 HB -0.05 0.06 0.04 -0.04 1.89 1.89 1l3nA12 ILE 113 HG12 -0.07 0.06 0.06 -0.04 1.49 1.49 1l3nA12 ILE 113 HG13 -0.05 0.01 0.02 -0.04 1.21 1.15 1l3nA12 ILE 113 HG23 -0.06 -0.00 -0.05 -0.04 0.93 0.78 1l3nA12 ILE 113 HD13 -0.12 -0.04 -0.13 -0.04 0.88 0.55 1l3nA12 GLY 114 H -0.09 0.50 0.38 -0.55 8.43 8.67 1l3nA12 GLY 114 HA2 -0.04 -0.01 0.45 -0.51 4.01 3.90 1l3nA12 GLY 114 HA3 -0.02 0.02 0.58 -0.51 4.01 4.07 1l3nA12 ARG 115 H -0.08 0.42 -0.12 -0.55 8.46 8.13 1l3nA12 ARG 115 HA -0.01 0.18 0.63 -0.75 4.34 4.39 1l3nA12 ARG 115 HB2 -0.08 -0.01 0.08 -0.04 1.90 1.85 1l3nA12 ARG 115 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.76 1l3nA12 ARG 115 HG2 -0.04 0.04 -0.01 -0.04 1.67 1.62 1l3nA12 ARG 115 HG3 -0.04 -0.15 0.10 -0.04 1.67 1.54 1l3nA12 ARG 115 HD2 -0.03 0.05 0.12 -0.04 3.22 3.32 1l3nA12 ARG 115 HD3 -0.04 0.22 0.16 -0.04 3.22 3.52 1l3nA12 THR 116 H 0.02 0.38 0.06 -0.55 8.28 8.19 1l3nA12 THR 116 HA -0.01 0.19 0.98 -0.75 4.39 4.79 1l3nA12 THR 116 HB 0.03 0.25 0.11 -0.04 4.32 4.67 1l3nA12 THR 116 HG23 -0.05 -0.04 -0.15 -0.04 1.22 0.93 1l3nA12 LEU 117 H -0.01 0.69 0.35 -0.55 8.37 8.85 1l3nA12 LEU 117 HA 0.11 0.22 0.99 -0.75 4.35 4.91 1l3nA12 LEU 117 HB2 -0.01 -0.04 -0.00 -0.04 1.64 1.55 1l3nA12 LEU 117 HB3 -0.19 0.02 -0.05 -0.04 1.64 1.37 1l3nA12 LEU 117 HG -0.01 0.05 -0.26 -0.04 1.64 1.37 1l3nA12 LEU 117 HD13 0.06 0.02 -0.31 -0.04 0.93 0.66 1l3nA12 LEU 117 HD23 0.16 -0.02 -0.17 -0.04 0.89 0.81 1l3nA12 VAL 118 H 0.04 0.57 0.27 -0.55 8.24 8.57 1l3nA12 VAL 118 HA -0.11 0.16 0.99 -0.75 4.13 4.43 1l3nA12 VAL 118 HB 0.22 -0.07 -0.05 -0.04 2.12 2.18 1l3nA12 VAL 118 HG13 -0.50 0.02 -0.22 -0.04 0.97 0.23 1l3nA12 VAL 118 HG23 -0.51 0.00 -0.31 -0.04 0.95 0.09 1l3nA12 VAL 119 H -0.04 0.73 0.21 -0.55 8.24 8.59 1l3nA12 VAL 119 HA 0.16 0.42 0.94 -0.75 4.13 4.90 1l3nA12 VAL 119 HB 0.21 -0.08 -0.03 -0.04 2.12 2.18 1l3nA12 VAL 119 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 1l3nA12 VAL 119 HG23 0.26 0.03 -0.10 -0.04 0.95 1.08 1l3nA12 HIS 120 H 0.36 0.53 0.07 -0.55 8.41 8.83 1l3nA12 HIS 120 HA 0.08 0.07 0.92 -0.75 4.63 4.95 1l3nA12 HIS 120 HB2 0.16 -0.02 0.05 -0.04 3.26 3.41 1l3nA12 HIS 120 HB3 0.11 0.11 -0.19 -0.04 3.20 3.19 1l3nA12 HIS 120 HD2 0.07 0.22 -0.50 -0.04 6.97 6.72 1l3nA12 HIS 120 HE1 0.20 -0.10 -0.09 -0.04 7.75 7.72 1l3nA12 GLU 121 H 0.18 0.55 0.20 -0.55 8.60 8.98 1l3nA12 GLU 121 HA 0.12 0.02 0.33 -0.75 4.29 4.01 1l3nA12 GLU 121 HB2 0.08 0.01 0.22 -0.04 2.09 2.36 1l3nA12 GLU 121 HB3 0.11 -0.11 0.20 -0.04 1.99 2.14 1l3nA12 GLU 121 HG2 0.07 0.04 0.09 -0.04 2.34 2.50 1l3nA12 GLU 121 HG3 0.05 -0.05 0.06 -0.04 2.34 2.36 1l3nA12 LYS 122 H 0.18 0.56 0.05 -0.55 8.42 8.66 1l3nA12 LYS 122 HA 0.06 0.23 0.77 -0.75 4.32 4.63 1l3nA12 LYS 122 HB2 0.06 0.00 -0.18 -0.04 1.87 1.71 1l3nA12 LYS 122 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 1l3nA12 LYS 122 HG2 0.08 0.12 -0.20 -0.04 1.46 1.42 1l3nA12 LYS 122 HG3 0.08 -0.15 -0.18 -0.04 1.46 1.17 1l3nA12 LYS 122 HD2 0.04 0.02 -0.05 -0.04 1.69 1.66 1l3nA12 LYS 122 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1l3nA12 LYS 122 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.87 1l3nA12 LYS 122 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1l3nA12 ALA 123 H -0.05 0.13 0.12 -0.55 8.40 8.06 1l3nA12 ALA 123 HA -0.04 -0.06 0.37 -0.75 4.34 3.86 1l3nA12 ALA 123 HB3 -0.05 0.04 -0.02 -0.04 1.41 1.33 1l3nA12 ASP 124 H 0.06 0.10 -0.03 -0.55 8.40 7.98 1l3nA12 ASP 124 HA 0.04 0.03 0.13 -0.75 4.63 4.08 1l3nA12 ASP 124 HB2 0.15 0.02 -0.13 -0.04 2.71 2.71 1l3nA12 ASP 124 HB3 0.22 -0.13 -0.03 -0.04 2.70 2.72 1l3nA12 ASP 125 H 0.04 0.38 -0.04 -0.55 8.40 8.23 1l3nA12 ASP 125 HA 0.02 0.24 0.58 -0.75 4.63 4.72 1l3nA12 ASP 125 HB2 0.03 0.01 -0.05 -0.04 2.71 2.66 1l3nA12 ASP 125 HB3 0.02 0.01 -0.09 -0.04 2.70 2.59 1l3nA12 LEU 126 H 0.11 -0.00 -0.64 -0.55 8.37 7.29 1l3nA12 LEU 126 HA 0.01 0.06 0.14 -0.75 4.35 3.81 1l3nA12 LEU 126 HB2 -0.02 0.12 -0.12 -0.04 1.64 1.58 1l3nA12 LEU 126 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.42 1l3nA12 LEU 126 HG 0.03 0.09 -0.26 -0.04 1.64 1.47 1l3nA12 LEU 126 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1l3nA12 LEU 126 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 1l3nA12 GLY 127 H 0.17 -0.05 -0.27 -0.55 8.43 7.73 1l3nA12 GLY 127 HA2 0.08 0.14 0.31 -0.51 4.01 4.03 1l3nA12 GLY 127 HA3 -0.00 0.28 0.51 -0.51 4.01 4.29 1l3nA12 LYS 128 H 0.02 0.65 -0.54 -0.55 8.42 8.00 1l3nA12 LYS 128 HA 0.00 0.06 0.09 -0.75 4.32 3.72 1l3nA12 LYS 128 HB2 0.01 0.06 0.11 -0.04 1.87 2.01 1l3nA12 LYS 128 HB3 0.00 -0.03 0.15 -0.04 1.79 1.87 1l3nA12 LYS 128 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.35 1l3nA12 LYS 128 HG3 -0.00 0.18 -0.00 -0.04 1.46 1.59 1l3nA12 LYS 128 HD2 -0.00 0.03 0.01 -0.04 1.69 1.70 1l3nA12 LYS 128 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1l3nA12 LYS 128 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.90 1l3nA12 LYS 128 HE3 -0.01 0.09 0.01 -0.04 2.99 3.04 1l3nA12 GLY 129 H 0.02 0.21 -0.65 -0.55 8.43 7.46 1l3nA12 GLY 129 HA2 0.01 0.15 0.59 -0.51 4.01 4.24 1l3nA12 GLY 129 HA3 0.01 -0.11 0.25 -0.51 4.01 3.64 1l3nA12 GLY 130 H 0.01 0.20 0.13 -0.55 8.43 8.22 1l3nA12 GLY 130 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1l3nA12 GLY 130 HA3 0.01 0.14 0.48 -0.51 4.01 4.12 1l3nA12 ASN 131 H 0.01 0.17 0.11 -0.55 8.53 8.28 1l3nA12 ASN 131 HA 0.01 0.21 0.50 -0.75 4.76 4.73 1l3nA12 ASN 131 HB2 0.00 -0.02 0.13 -0.04 2.88 2.95 1l3nA12 ASN 131 HB3 0.00 0.30 -0.19 -0.04 2.79 2.86 1l3nA12 ASN 131 HD21 -0.00 0.08 -0.06 -0.04 7.03 7.01 1l3nA12 ASN 131 HD22 -0.01 0.04 -0.09 -0.04 7.74 7.64 1l3nA12 GLU 132 H 0.01 0.29 0.11 -0.55 8.60 8.46 1l3nA12 GLU 132 HA 0.02 0.16 0.28 -0.75 4.29 4.00 1l3nA12 GLU 132 HB2 0.01 -0.04 0.13 -0.04 2.09 2.14 1l3nA12 GLU 132 HB3 0.01 0.06 -0.05 -0.04 1.99 1.98 1l3nA12 GLU 132 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 1l3nA12 GLU 132 HG3 0.03 0.07 0.04 -0.04 2.34 2.43 1l3nA12 GLU 133 H -0.01 0.11 -0.32 -0.55 8.60 7.84 1l3nA12 GLU 133 HA -0.07 0.13 0.42 -0.75 4.29 4.02 1l3nA12 GLU 133 HB2 -0.03 0.09 0.03 -0.04 2.09 2.14 1l3nA12 GLU 133 HB3 -0.03 0.05 -0.03 -0.04 1.99 1.93 1l3nA12 GLU 133 HG2 -0.03 0.11 -0.05 -0.04 2.34 2.33 1l3nA12 GLU 133 HG3 -0.08 -0.18 -0.12 -0.04 2.34 1.92 1l3nA12 SER 134 H -0.02 0.18 -0.33 -0.55 8.46 7.75 1l3nA12 SER 134 HA -0.03 -0.08 0.23 -0.75 4.49 3.86 1l3nA12 SER 134 HB2 0.01 -0.10 0.04 -0.04 3.95 3.86 1l3nA12 SER 134 HB3 0.00 -0.00 0.08 -0.04 3.93 3.96 1l3nA12 THR 135 H 0.01 0.39 -0.35 -0.55 8.28 7.78 1l3nA12 THR 135 HA 0.07 0.01 0.51 -0.75 4.39 4.22 1l3nA12 THR 135 HB 0.04 -0.02 0.07 -0.04 4.32 4.36 1l3nA12 THR 135 HG23 0.05 0.01 -0.02 -0.04 1.22 1.21 1l3nA12 LYS 136 H -0.06 0.23 -0.65 -0.55 8.42 7.38 1l3nA12 LYS 136 HA -0.00 0.21 0.84 -0.75 4.32 4.62 1l3nA12 LYS 136 HB2 -0.14 -0.10 0.24 -0.04 1.87 1.82 1l3nA12 LYS 136 HB3 -0.27 -0.09 0.07 -0.04 1.79 1.46 1l3nA12 LYS 136 HG2 -0.04 0.05 -0.09 -0.04 1.46 1.34 1l3nA12 LYS 136 HG3 0.01 0.10 -0.28 -0.04 1.46 1.24 1l3nA12 LYS 136 HD2 -0.04 -0.11 -0.22 -0.04 1.69 1.28 1l3nA12 LYS 136 HD3 -0.09 -0.03 -0.07 -0.04 1.68 1.45 1l3nA12 LYS 136 HE2 0.14 0.05 -0.08 -0.04 2.99 3.06 1l3nA12 LYS 136 HE3 0.05 0.03 -0.07 -0.04 2.99 2.96 1l3nA12 THR 137 H -0.33 0.19 0.23 -0.55 8.28 7.83 1l3nA12 THR 137 HA -1.27 0.28 0.91 -0.75 4.39 3.56 1l3nA12 THR 137 HB -0.34 0.07 0.17 -0.04 4.32 4.18 1l3nA12 THR 137 HG23 -0.42 0.04 -0.08 -0.04 1.22 0.72 1l3nA12 GLY 138 H -0.34 0.51 0.07 -0.55 8.43 8.12 1l3nA12 GLY 138 HA2 0.03 0.16 0.45 -0.51 4.01 4.14 1l3nA12 GLY 138 HA3 -0.10 0.04 0.27 -0.51 4.01 3.71 1l3nA12 ASN 139 H -0.14 0.17 -0.74 -0.55 8.53 7.27 1l3nA12 ASN 139 HA -0.02 -0.02 0.15 -0.75 4.76 4.12 1l3nA12 ASN 139 HB2 0.00 0.16 0.38 -0.04 2.88 3.39 1l3nA12 ASN 139 HB3 0.00 0.05 0.19 -0.04 2.79 2.99 1l3nA12 ASN 139 HD21 -0.00 0.30 -0.18 -0.04 7.03 7.11 1l3nA12 ASN 139 HD22 -0.01 -0.12 -0.14 -0.04 7.74 7.43 1l3nA12 ALA 140 H -0.08 0.31 -0.00 -0.55 8.40 8.08 1l3nA12 ALA 140 HA 0.03 0.16 -0.25 -0.75 4.34 3.53 1l3nA12 ALA 140 HB3 -0.15 0.03 0.08 -0.04 1.41 1.33 1l3nA12 GLY 141 H 0.06 -0.16 -0.76 -0.55 8.43 7.03 1l3nA12 GLY 141 HA2 0.07 0.01 0.19 -0.51 4.01 3.76 1l3nA12 GLY 141 HA3 0.10 0.10 0.33 -0.51 4.01 4.02 1l3nA12 SER 142 H 0.07 0.12 0.15 -0.55 8.46 8.26 1l3nA12 SER 142 HA 0.02 0.04 0.21 -0.75 4.49 4.00 1l3nA12 SER 142 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1l3nA12 SER 142 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1l3nA12 ARG 143 H -0.10 0.13 0.09 -0.55 8.46 8.03 1l3nA12 ARG 143 HA -0.43 0.15 0.47 -0.75 4.34 3.78 1l3nA12 ARG 143 HB2 -0.16 0.02 0.14 -0.04 1.90 1.86 1l3nA12 ARG 143 HB3 -0.27 0.07 0.07 -0.04 1.80 1.63 1l3nA12 ARG 143 HG2 -0.44 -0.02 -0.02 -0.04 1.67 1.15 1l3nA12 ARG 143 HG3 -0.15 -0.09 0.05 -0.04 1.67 1.44 1l3nA12 ARG 143 HD2 -0.33 0.05 -0.01 -0.04 3.22 2.89 1l3nA12 ARG 143 HD3 -0.42 -0.03 -0.07 -0.04 3.22 2.66 1l3nA12 LEU 144 H -0.03 0.52 0.06 -0.55 8.37 8.37 1l3nA12 LEU 144 HA -0.03 0.02 0.18 -0.75 4.35 3.77 1l3nA12 LEU 144 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.64 1l3nA12 LEU 144 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 1l3nA12 LEU 144 HG 0.05 -0.03 -0.13 -0.04 1.64 1.49 1l3nA12 LEU 144 HD13 -0.00 0.06 -0.33 -0.04 0.93 0.62 1l3nA12 LEU 144 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1l3nA12 ALA 145 H -0.06 0.35 -0.41 -0.55 8.40 7.74 1l3nA12 ALA 145 HA -0.04 0.15 -0.11 -0.75 4.34 3.59 1l3nA12 ALA 145 HB3 -0.00 -0.02 -0.30 -0.04 1.41 1.05 1l3nA12 CYS 146 H -0.04 0.79 0.22 -0.55 8.50 8.92 1l3nA12 CYS 146 HA -0.07 0.09 0.83 -0.75 4.58 4.69 1l3nA12 CYS 146 HB2 -0.11 0.09 0.11 -0.04 2.97 3.02 1l3nA12 CYS 146 HB3 -0.14 -0.00 -0.22 -0.04 2.97 2.57 1l3nA12 GLY 147 H -0.04 0.69 0.33 -0.55 8.43 8.86 1l3nA12 GLY 147 HA2 -0.01 0.17 0.83 -0.51 4.01 4.49 1l3nA12 GLY 147 HA3 -0.00 -0.06 -0.13 -0.51 4.01 3.30 1l3nA12 VAL 148 H -0.02 0.18 0.25 -0.55 8.24 8.11 1l3nA12 VAL 148 HA -0.03 0.32 0.90 -0.75 4.13 4.57 1l3nA12 VAL 148 HB -0.02 -0.07 0.09 -0.04 2.12 2.07 1l3nA12 VAL 148 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.90 1l3nA12 VAL 148 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1l3nA12 ILE 149 H -0.09 0.68 0.31 -0.55 8.25 8.60 1l3nA12 ILE 149 HA -0.16 0.26 0.65 -0.75 4.18 4.17 1l3nA12 ILE 149 HB -0.19 -0.08 0.34 -0.04 1.89 1.92 1l3nA12 ILE 149 HG12 -0.29 -0.02 -0.19 -0.04 1.49 0.94 1l3nA12 ILE 149 HG13 -0.16 0.10 -0.15 -0.04 1.21 0.97 1l3nA12 ILE 149 HG23 -0.47 -0.02 -0.26 -0.04 0.93 0.14 1l3nA12 ILE 149 HD13 -0.65 0.03 -0.18 -0.04 0.88 0.04 1l3nA12 GLY 150 H -0.09 0.70 0.47 -0.55 8.43 8.96 1l3nA12 GLY 150 HA2 -0.06 0.10 0.92 -0.51 4.01 4.46 1l3nA12 GLY 150 HA3 -0.04 0.07 0.33 -0.51 4.01 3.86 1l3nA12 ILE 151 H -0.04 0.12 0.21 -0.55 8.25 7.99 1l3nA12 ILE 151 HA -0.04 0.05 0.45 -0.75 4.18 3.89 1l3nA12 ILE 151 HB -0.02 0.03 0.04 -0.04 1.89 1.90 1l3nA12 ILE 151 HG12 -0.02 -0.00 0.16 -0.04 1.49 1.58 1l3nA12 ILE 151 HG13 -0.02 0.04 0.08 -0.04 1.21 1.26 1l3nA12 ILE 151 HG23 -0.02 -0.03 0.12 -0.04 0.93 0.96 1l3nA12 ILE 151 HD13 -0.04 0.00 0.06 -0.04 0.88 0.86 1l3nA12 ALA 152 H -0.02 0.55 0.42 -0.55 8.40 8.80 1l3nA12 ALA 152 HA -0.00 0.18 0.75 -0.75 4.34 4.52 1l3nA12 ALA 152 HB3 -0.01 -0.01 -0.31 -0.04 1.41 1.03 1l3nA12 GLN 153 H -0.01 0.17 0.17 -0.55 8.47 8.25 1l3nA12 GLN 153 HA 0.01 0.11 0.27 -0.75 4.36 4.00 1l3nA12 GLN 153 HB2 -0.00 -0.14 0.17 -0.04 2.15 2.14 1l3nA12 GLN 153 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1l3nA12 GLN 153 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 1l3nA12 GLN 153 HG3 0.01 0.02 0.00 -0.04 2.39 2.37 1l3nA12 GLN 153 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 1l3nA12 GLN 153 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65