============================================================================= 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 -3.968 7.964 -6.478 -99.200 -91.000 TRP 32 1.040 0.334 14.354 -10.878 -99.200 -91.000 TRP6 32 1.020 -0.730 16.062 -9.614 -99.200 -91.000 HIS 43 0.900 -3.095 -2.041 -21.390 -99.200 -91.000 PHE 45 1.000 -4.990 4.456 -12.911 -99.200 -91.000 HIS 46 0.900 -10.498 -0.243 -13.301 -99.200 -91.000 HIS 48 0.900 -9.675 -3.377 -8.296 -99.200 -91.000 PHE 50 1.000 -12.290 -5.388 0.992 -99.200 -91.000 HIS 63 0.900 -13.294 -1.778 -10.369 -99.200 -91.000 PHE 64 1.000 -18.215 -6.502 -4.903 -99.200 -91.000 HIS 71 0.900 -16.037 -0.088 -14.181 -99.200 -91.000 HIS 80 0.900 -17.813 0.385 -9.354 -99.200 -91.000 HIS 110 0.900 -17.132 9.099 -1.458 -99.200 -91.000 HIS 120 0.900 -8.164 -4.214 -14.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3nA17 ALA 1 HA -0.00 -0.04 0.13 -0.75 4.34 3.68 1l3nA17 ALA 1 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 1l3nA17 THR 2 H 0.00 -0.05 0.11 -0.55 8.28 7.79 1l3nA17 THR 2 HA 0.01 0.19 0.91 -0.75 4.39 4.75 1l3nA17 THR 2 HB 0.01 0.08 -0.03 -0.04 4.32 4.34 1l3nA17 THR 2 HG23 0.01 -0.03 0.08 -0.04 1.22 1.24 1l3nA17 LYS 3 H 0.00 -0.03 0.23 -0.55 8.42 8.07 1l3nA17 LYS 3 HA -0.04 0.32 0.92 -0.75 4.32 4.77 1l3nA17 LYS 3 HB2 0.01 0.02 0.03 -0.04 1.87 1.88 1l3nA17 LYS 3 HB3 0.00 -0.15 -0.14 -0.04 1.79 1.46 1l3nA17 LYS 3 HG2 -0.06 0.06 -0.09 -0.04 1.46 1.33 1l3nA17 LYS 3 HG3 -0.03 0.01 -0.06 -0.04 1.46 1.34 1l3nA17 LYS 3 HD2 0.02 0.01 -0.11 -0.04 1.69 1.57 1l3nA17 LYS 3 HD3 0.00 0.05 -0.27 -0.04 1.68 1.43 1l3nA17 LYS 3 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.94 1l3nA17 LYS 3 HE3 0.04 0.03 -0.04 -0.04 2.99 2.98 1l3nA17 ALA 4 H 0.01 0.74 0.37 -0.55 8.40 8.97 1l3nA17 ALA 4 HA 0.02 0.01 0.82 -0.75 4.34 4.44 1l3nA17 ALA 4 HB3 0.02 0.01 -0.07 -0.04 1.41 1.32 1l3nA17 VAL 5 H 0.07 0.76 0.35 -0.55 8.24 8.87 1l3nA17 VAL 5 HA 0.09 0.29 1.06 -0.75 4.13 4.82 1l3nA17 VAL 5 HB 0.04 0.01 0.03 -0.04 2.12 2.16 1l3nA17 VAL 5 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.81 1l3nA17 VAL 5 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1l3nA17 ALA 6 H 0.14 0.71 0.29 -0.55 8.40 8.99 1l3nA17 ALA 6 HA 0.11 0.24 0.53 -0.75 4.34 4.46 1l3nA17 ALA 6 HB3 0.28 -0.02 -0.15 -0.04 1.41 1.48 1l3nA17 VAL 7 H 0.06 0.20 0.07 -0.55 8.24 8.02 1l3nA17 VAL 7 HA 0.04 0.31 0.92 -0.75 4.13 4.64 1l3nA17 VAL 7 HB 0.02 0.08 0.13 -0.04 2.12 2.31 1l3nA17 VAL 7 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.89 1l3nA17 VAL 7 HG23 0.03 -0.01 0.13 -0.04 0.95 1.05 1l3nA17 LEU 8 H 0.05 0.24 -0.04 -0.55 8.37 8.07 1l3nA17 LEU 8 HA 0.04 0.16 -0.38 -0.75 4.35 3.41 1l3nA17 LEU 8 HB2 0.05 -0.10 -0.10 -0.04 1.64 1.44 1l3nA17 LEU 8 HB3 0.05 0.01 -0.33 -0.04 1.64 1.32 1l3nA17 LEU 8 HG 0.12 0.03 -0.28 -0.04 1.64 1.47 1l3nA17 LEU 8 HD13 0.16 -0.05 -0.37 -0.04 0.93 0.63 1l3nA17 LEU 8 HD23 0.21 0.00 -0.39 -0.04 0.89 0.67 1l3nA17 LYS 9 H 0.01 0.65 0.40 -0.55 8.42 8.93 1l3nA17 LYS 9 HA -0.00 0.30 0.58 -0.75 4.32 4.44 1l3nA17 LYS 9 HB2 0.01 0.06 -0.12 -0.04 1.87 1.77 1l3nA17 LYS 9 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.75 1l3nA17 LYS 9 HG2 -0.00 -0.02 0.13 -0.04 1.46 1.53 1l3nA17 LYS 9 HG3 -0.00 0.13 0.36 -0.04 1.46 1.91 1l3nA17 LYS 9 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1l3nA17 LYS 9 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.64 1l3nA17 LYS 9 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1l3nA17 LYS 9 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1l3nA17 GLY 10 H -0.01 0.18 0.17 -0.55 8.43 8.22 1l3nA17 GLY 10 HA2 -0.01 0.03 0.27 -0.51 4.01 3.79 1l3nA17 GLY 10 HA3 -0.02 0.15 0.88 -0.51 4.01 4.51 1l3nA17 ASP 11 H -0.02 0.10 0.18 -0.55 8.40 8.11 1l3nA17 ASP 11 HA -0.01 0.11 0.45 -0.75 4.63 4.43 1l3nA17 ASP 11 HB2 -0.02 0.11 0.10 -0.04 2.71 2.85 1l3nA17 ASP 11 HB3 -0.02 -0.20 0.12 -0.04 2.70 2.56 1l3nA17 GLY 12 H -0.01 -0.02 -0.07 -0.55 8.43 7.78 1l3nA17 GLY 12 HA2 -0.01 0.03 0.19 -0.51 4.01 3.72 1l3nA17 GLY 12 HA3 -0.01 0.18 0.71 -0.51 4.01 4.38 1l3nA17 PRO 13 HA -0.01 0.08 0.45 -0.51 4.44 4.45 1l3nA17 PRO 13 HB2 -0.02 0.13 0.06 -0.04 2.28 2.41 1l3nA17 PRO 13 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1l3nA17 PRO 13 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1l3nA17 PRO 13 HG3 -0.01 0.05 0.04 -0.04 2.03 2.06 1l3nA17 PRO 13 HD2 -0.01 0.11 -0.23 -0.04 3.68 3.50 1l3nA17 PRO 13 HD3 -0.01 0.14 0.09 -0.04 3.65 3.82 1l3nA17 VAL 14 H -0.02 -0.05 -0.25 -0.55 8.24 7.37 1l3nA17 VAL 14 HA -0.04 0.14 0.29 -0.75 4.13 3.77 1l3nA17 VAL 14 HB -0.03 -0.24 0.02 -0.04 2.12 1.83 1l3nA17 VAL 14 HG13 -0.04 0.01 -0.31 -0.04 0.97 0.59 1l3nA17 VAL 14 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.65 1l3nA17 GLN 15 H -0.03 0.78 0.43 -0.55 8.47 9.11 1l3nA17 GLN 15 HA -0.01 0.28 0.91 -0.75 4.36 4.79 1l3nA17 GLN 15 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.17 1l3nA17 GLN 15 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1l3nA17 GLN 15 HG2 -0.02 0.09 0.28 -0.04 2.40 2.71 1l3nA17 GLN 15 HG3 -0.01 -0.07 0.06 -0.04 2.39 2.34 1l3nA17 GLN 15 HE21 -0.01 0.58 0.13 -0.04 6.97 7.62 1l3nA17 GLN 15 HE22 -0.01 -0.12 0.03 -0.04 7.69 7.56 1l3nA17 GLY 16 H 0.00 0.73 0.09 -0.55 8.43 8.70 1l3nA17 GLY 16 HA2 -0.04 0.09 0.98 -0.51 4.01 4.53 1l3nA17 GLY 16 HA3 0.00 -0.04 0.24 -0.51 4.01 3.70 1l3nA17 ILE 17 H -0.04 0.18 -0.14 -0.55 8.25 7.70 1l3nA17 ILE 17 HA 0.01 0.20 0.88 -0.75 4.18 4.52 1l3nA17 ILE 17 HB -0.01 -0.01 0.16 -0.04 1.89 2.00 1l3nA17 ILE 17 HG12 0.00 0.10 -0.41 -0.04 1.49 1.14 1l3nA17 ILE 17 HG13 -0.01 -0.00 -0.44 -0.04 1.21 0.71 1l3nA17 ILE 17 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 1l3nA17 ILE 17 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 1l3nA17 ILE 18 H 0.01 0.75 0.28 -0.55 8.25 8.74 1l3nA17 ILE 18 HA -0.18 0.13 0.98 -0.75 4.18 4.36 1l3nA17 ILE 18 HB -0.00 -0.05 0.00 -0.04 1.89 1.80 1l3nA17 ILE 18 HG12 0.06 -0.03 -0.22 -0.04 1.49 1.25 1l3nA17 ILE 18 HG13 0.32 0.01 -0.21 -0.04 1.21 1.30 1l3nA17 ILE 18 HG23 -0.76 0.01 -0.29 -0.04 0.93 -0.15 1l3nA17 ILE 18 HD13 -0.28 0.01 -0.35 -0.04 0.88 0.22 1l3nA17 ASN 19 H -0.47 0.85 0.42 -0.55 8.53 8.78 1l3nA17 ASN 19 HA -0.27 0.24 0.96 -0.75 4.76 4.94 1l3nA17 ASN 19 HB2 -0.49 -0.01 0.10 -0.04 2.88 2.43 1l3nA17 ASN 19 HB3 -0.66 -0.01 -0.03 -0.04 2.79 2.04 1l3nA17 ASN 19 HD21 -0.08 -0.11 -0.53 -0.04 7.03 6.27 1l3nA17 ASN 19 HD22 -0.02 -0.00 -0.13 -0.04 7.74 7.55 1l3nA17 PHE 20 H -0.08 0.76 0.23 -0.55 8.34 8.69 1l3nA17 PHE 20 HA -0.31 0.08 0.85 -0.75 4.62 4.49 1l3nA17 PHE 20 HB2 -0.12 -0.05 0.06 -0.04 3.15 3.00 1l3nA17 PHE 20 HB3 -0.10 0.01 -0.11 -0.04 3.06 2.82 1l3nA17 PHE 20 HD2 -0.06 0.04 -0.33 -0.04 7.28 6.89 1l3nA17 PHE 20 HE2 0.00 -0.01 -0.31 -0.04 7.38 7.02 1l3nA17 PHE 20 HZ 0.10 -0.01 -0.25 -0.04 7.32 7.11 1l3nA17 GLU 21 H -0.41 0.73 0.32 -0.55 8.60 8.69 1l3nA17 GLU 21 HA -0.09 0.24 1.03 -0.75 4.29 4.72 1l3nA17 GLU 21 HB2 -0.08 0.01 0.14 -0.04 2.09 2.12 1l3nA17 GLU 21 HB3 0.02 0.01 -0.07 -0.04 1.99 1.91 1l3nA17 GLU 21 HG2 -0.34 0.03 -0.40 -0.04 2.34 1.59 1l3nA17 GLU 21 HG3 -1.40 0.04 -0.30 -0.04 2.34 0.65 1l3nA17 GLN 22 H 0.01 0.85 0.24 -0.55 8.47 9.02 1l3nA17 GLN 22 HA 0.05 -0.02 0.79 -0.75 4.36 4.43 1l3nA17 GLN 22 HB2 0.02 0.09 0.29 -0.04 2.15 2.50 1l3nA17 GLN 22 HB3 0.02 0.21 0.28 -0.04 2.02 2.49 1l3nA17 GLN 22 HG2 0.02 -0.09 0.06 -0.04 2.40 2.35 1l3nA17 GLN 22 HG3 0.01 0.03 0.11 -0.04 2.39 2.50 1l3nA17 GLN 22 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1l3nA17 GLN 22 HE22 0.01 0.46 -0.11 -0.04 7.69 8.01 1l3nA17 LYS 23 H 0.08 0.25 0.11 -0.55 8.42 8.30 1l3nA17 LYS 23 HA 0.07 0.08 0.45 -0.75 4.32 4.16 1l3nA17 LYS 23 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1l3nA17 LYS 23 HB3 0.10 0.05 0.12 -0.04 1.79 2.03 1l3nA17 LYS 23 HG2 0.06 0.08 0.05 -0.04 1.46 1.60 1l3nA17 LYS 23 HG3 0.05 -0.13 0.01 -0.04 1.46 1.35 1l3nA17 LYS 23 HD2 0.03 -0.00 -0.41 -0.04 1.69 1.27 1l3nA17 LYS 23 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1l3nA17 LYS 23 HE2 0.03 0.05 -0.00 -0.04 2.99 3.02 1l3nA17 LYS 23 HE3 0.03 -0.10 -0.03 -0.04 2.99 2.85 1l3nA17 GLU 24 H 0.03 0.01 -0.28 -0.55 8.60 7.81 1l3nA17 GLU 24 HA 0.02 0.27 0.63 -0.75 4.29 4.46 1l3nA17 GLU 24 HB2 0.02 0.07 -0.19 -0.04 2.09 1.96 1l3nA17 GLU 24 HB3 0.02 -0.25 0.04 -0.04 1.99 1.76 1l3nA17 GLU 24 HG2 0.01 -0.10 0.14 -0.04 2.34 2.35 1l3nA17 GLU 24 HG3 0.02 0.15 0.06 -0.04 2.34 2.52 1l3nA17 SER 25 H 0.01 0.12 0.15 -0.55 8.46 8.19 1l3nA17 SER 25 HA 0.00 0.29 0.91 -0.75 4.49 4.93 1l3nA17 SER 25 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 1l3nA17 SER 25 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1l3nA17 ASN 26 H 0.01 -0.10 -0.01 -0.55 8.53 7.88 1l3nA17 ASN 26 HA -0.01 0.23 0.62 -0.75 4.76 4.85 1l3nA17 ASN 26 HB2 0.00 -0.05 0.01 -0.04 2.88 2.80 1l3nA17 ASN 26 HB3 -0.00 0.05 0.16 -0.04 2.79 2.95 1l3nA17 ASN 26 HD21 -0.00 -0.15 -0.21 -0.04 7.03 6.62 1l3nA17 ASN 26 HD22 -0.01 0.06 -0.15 -0.04 7.74 7.60 1l3nA17 GLY 27 H 0.01 -0.00 -0.20 -0.55 8.43 7.69 1l3nA17 GLY 27 HA2 0.02 0.15 0.37 -0.51 4.01 4.03 1l3nA17 GLY 27 HA3 0.03 -0.09 0.20 -0.51 4.01 3.64 1l3nA17 PRO 28 HA 0.04 0.16 0.71 -0.51 4.44 4.83 1l3nA17 PRO 28 HB2 0.05 -0.00 -0.08 -0.04 2.28 2.20 1l3nA17 PRO 28 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 1l3nA17 PRO 28 HG2 0.05 0.01 0.12 -0.04 2.03 2.16 1l3nA17 PRO 28 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1l3nA17 PRO 28 HD2 0.03 0.01 0.21 -0.04 3.68 3.89 1l3nA17 PRO 28 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 1l3nA17 VAL 29 H 0.05 0.49 0.32 -0.55 8.24 8.55 1l3nA17 VAL 29 HA 0.07 -0.00 0.54 -0.75 4.13 3.98 1l3nA17 VAL 29 HB 0.05 0.06 0.08 -0.04 2.12 2.27 1l3nA17 VAL 29 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 1l3nA17 VAL 29 HG23 0.07 -0.02 -0.36 -0.04 0.95 0.60 1l3nA17 LYS 30 H 0.14 0.63 0.38 -0.55 8.42 9.02 1l3nA17 LYS 30 HA 0.19 0.23 1.14 -0.75 4.32 5.12 1l3nA17 LYS 30 HB2 0.43 -0.00 0.23 -0.04 1.87 2.48 1l3nA17 LYS 30 HB3 0.54 -0.01 0.05 -0.04 1.79 2.33 1l3nA17 LYS 30 HG2 0.15 0.07 0.07 -0.04 1.46 1.71 1l3nA17 LYS 30 HG3 0.13 0.04 -0.09 -0.04 1.46 1.50 1l3nA17 LYS 30 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.70 1l3nA17 LYS 30 HD3 0.05 -0.00 -0.05 -0.04 1.68 1.64 1l3nA17 LYS 30 HE2 0.06 0.01 -0.12 -0.04 2.99 2.90 1l3nA17 LYS 30 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 1l3nA17 VAL 31 H 0.17 0.70 0.16 -0.55 8.24 8.72 1l3nA17 VAL 31 HA -0.34 0.18 1.05 -0.75 4.13 4.26 1l3nA17 VAL 31 HB -0.19 0.02 -0.08 -0.04 2.12 1.84 1l3nA17 VAL 31 HG13 0.18 -0.00 -0.34 -0.04 0.97 0.76 1l3nA17 VAL 31 HG23 0.12 -0.02 -0.09 -0.04 0.95 0.93 1l3nA17 TRP 32 H -0.67 0.69 0.34 -0.55 7.97 7.78 1l3nA17 TRP 32 HA -0.08 0.08 0.56 -0.75 4.62 4.43 1l3nA17 TRP 32 HB2 -0.06 0.11 0.29 -0.04 3.23 3.53 1l3nA17 TRP 32 HB3 -0.04 -0.06 -0.01 -0.04 3.23 3.08 1l3nA17 TRP 32 HD1 -0.07 -0.00 -0.24 -0.04 7.22 6.86 1l3nA17 TRP 32 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.06 1l3nA17 TRP 32 HE3 -0.02 -0.09 -0.37 -0.04 7.59 7.07 1l3nA17 TRP 32 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 1l3nA17 TRP 32 HZ3 0.00 0.05 0.06 -0.04 7.13 7.20 1l3nA17 TRP 32 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1l3nA17 GLY 33 H 0.15 0.80 0.48 -0.55 8.43 9.32 1l3nA17 GLY 33 HA2 0.06 0.10 0.65 -0.51 4.01 4.31 1l3nA17 GLY 33 HA3 -0.10 -0.03 0.41 -0.51 4.01 3.79 1l3nA17 SER 34 H -0.03 0.71 0.24 -0.55 8.46 8.83 1l3nA17 SER 34 HA -0.05 0.25 0.87 -0.75 4.49 4.80 1l3nA17 SER 34 HB2 0.00 -0.01 -0.10 -0.04 3.95 3.80 1l3nA17 SER 34 HB3 -0.00 -0.00 0.16 -0.04 3.93 4.04 1l3nA17 ILE 35 H -0.11 0.48 0.22 -0.55 8.25 8.30 1l3nA17 ILE 35 HA -0.05 0.23 1.10 -0.75 4.18 4.70 1l3nA17 ILE 35 HB -0.07 0.09 -0.02 -0.04 1.89 1.84 1l3nA17 ILE 35 HG12 -0.11 0.08 0.18 -0.04 1.49 1.60 1l3nA17 ILE 35 HG13 -0.07 0.12 -0.23 -0.04 1.21 0.99 1l3nA17 ILE 35 HG23 -0.15 -0.06 -0.02 -0.04 0.93 0.66 1l3nA17 ILE 35 HD13 -0.12 0.00 -0.12 -0.04 0.88 0.61 1l3nA17 LYS 36 H -0.04 0.79 0.37 -0.55 8.42 8.99 1l3nA17 LYS 36 HA -0.04 0.18 0.02 -0.75 4.32 3.73 1l3nA17 LYS 36 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 1l3nA17 LYS 36 HB3 -0.02 0.01 -0.18 -0.04 1.79 1.56 1l3nA17 LYS 36 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 1l3nA17 LYS 36 HG3 -0.02 0.08 -0.19 -0.04 1.46 1.29 1l3nA17 LYS 36 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.55 1l3nA17 LYS 36 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1l3nA17 LYS 36 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1l3nA17 LYS 36 HE3 -0.01 0.16 0.07 -0.04 2.99 3.16 1l3nA17 GLY 37 H -0.03 0.27 0.11 -0.55 8.43 8.23 1l3nA17 GLY 37 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 1l3nA17 GLY 37 HA3 -0.03 0.23 0.29 -0.51 4.01 3.99 1l3nA17 LEU 38 H -0.07 0.12 -0.27 -0.55 8.37 7.60 1l3nA17 LEU 38 HA -0.13 0.05 0.41 -0.75 4.35 3.93 1l3nA17 LEU 38 HB2 -0.14 0.06 -0.09 -0.04 1.64 1.43 1l3nA17 LEU 38 HB3 -0.47 0.11 0.03 -0.04 1.64 1.26 1l3nA17 LEU 38 HG -0.22 -0.04 -0.14 -0.04 1.64 1.20 1l3nA17 LEU 38 HD13 -0.09 0.01 -0.29 -0.04 0.93 0.53 1l3nA17 LEU 38 HD23 -0.35 0.03 -0.13 -0.04 0.89 0.40 1l3nA17 THR 39 H -0.13 0.16 0.09 -0.55 8.28 7.85 1l3nA17 THR 39 HA 0.02 0.13 0.77 -0.75 4.39 4.56 1l3nA17 THR 39 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 1l3nA17 THR 39 HG23 0.13 0.02 -0.01 -0.04 1.22 1.32 1l3nA17 GLU 40 H 0.05 0.06 0.07 -0.55 8.60 8.23 1l3nA17 GLU 40 HA 0.06 0.21 -0.02 -0.75 4.29 3.79 1l3nA17 GLU 40 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1l3nA17 GLU 40 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 1l3nA17 GLU 40 HG2 0.02 0.03 -0.11 -0.04 2.34 2.24 1l3nA17 GLU 40 HG3 0.02 -0.09 -0.17 -0.04 2.34 2.06 1l3nA17 GLY 41 H 0.06 0.60 0.23 -0.55 8.43 8.78 1l3nA17 GLY 41 HA2 0.00 -0.07 0.28 -0.51 4.01 3.71 1l3nA17 GLY 41 HA3 -0.02 0.15 0.70 -0.51 4.01 4.33 1l3nA17 LEU 42 H -0.09 0.05 0.14 -0.55 8.37 7.93 1l3nA17 LEU 42 HA -0.02 0.15 0.31 -0.75 4.35 4.03 1l3nA17 LEU 42 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.55 1l3nA17 LEU 42 HB3 -0.04 -0.04 -0.12 -0.04 1.64 1.40 1l3nA17 LEU 42 HG -0.01 0.01 -0.05 -0.04 1.64 1.55 1l3nA17 LEU 42 HD13 0.01 0.00 -0.25 -0.04 0.93 0.66 1l3nA17 LEU 42 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1l3nA17 HIS 43 H 0.05 0.40 0.24 -0.55 8.41 8.55 1l3nA17 HIS 43 HA 0.06 0.12 0.34 -0.75 4.63 4.40 1l3nA17 HIS 43 HB2 0.04 -0.07 -0.02 -0.04 3.26 3.18 1l3nA17 HIS 43 HB3 0.08 0.10 -0.03 -0.04 3.20 3.30 1l3nA17 HIS 43 HD2 0.02 0.01 -0.24 -0.04 6.97 6.72 1l3nA17 HIS 43 HE1 0.03 -0.11 0.09 -0.04 7.75 7.72 1l3nA17 GLY 44 H 0.16 0.70 0.06 -0.55 8.43 8.81 1l3nA17 GLY 44 HA2 -0.04 -0.07 0.45 -0.51 4.01 3.84 1l3nA17 GLY 44 HA3 0.20 -0.10 0.44 -0.51 4.01 4.03 1l3nA17 PHE 45 H -0.31 0.59 0.35 -0.55 8.34 8.42 1l3nA17 PHE 45 HA -0.15 0.32 0.70 -0.75 4.62 4.74 1l3nA17 PHE 45 HB2 -0.02 0.13 -0.10 -0.04 3.15 3.11 1l3nA17 PHE 45 HB3 -0.06 -0.13 -0.07 -0.04 3.06 2.77 1l3nA17 PHE 45 HD2 0.01 0.05 -0.09 -0.04 7.28 7.21 1l3nA17 PHE 45 HE2 0.04 -0.03 -0.22 -0.04 7.38 7.13 1l3nA17 PHE 45 HZ 0.05 -0.02 -0.23 -0.04 7.32 7.08 1l3nA17 HIS 46 H -0.40 0.55 0.25 -0.55 8.41 8.27 1l3nA17 HIS 46 HA -0.41 0.06 0.67 -0.75 4.63 4.19 1l3nA17 HIS 46 HB2 -0.69 0.30 -0.07 -0.04 3.26 2.76 1l3nA17 HIS 46 HB3 -0.39 -0.01 0.33 -0.04 3.20 3.08 1l3nA17 HIS 46 HD2 0.10 -0.13 0.06 -0.04 6.97 6.96 1l3nA17 HIS 46 HE1 -0.86 -0.01 -0.04 -0.04 7.75 6.79 1l3nA17 VAL 47 H -0.23 0.54 0.28 -0.55 8.24 8.29 1l3nA17 VAL 47 HA -0.06 0.20 0.89 -0.75 4.13 4.41 1l3nA17 VAL 47 HB -0.12 0.13 0.02 -0.04 2.12 2.11 1l3nA17 VAL 47 HG13 -0.14 -0.02 -0.05 -0.04 0.97 0.71 1l3nA17 VAL 47 HG23 -0.16 0.03 -0.42 -0.04 0.95 0.35 1l3nA17 HIS 48 H 0.00 0.61 0.33 -0.55 8.41 8.81 1l3nA17 HIS 48 HA -0.10 0.08 0.74 -0.75 4.63 4.59 1l3nA17 HIS 48 HB2 -0.02 -0.02 0.04 -0.04 3.26 3.22 1l3nA17 HIS 48 HB3 -0.05 0.15 -0.08 -0.04 3.20 3.19 1l3nA17 HIS 48 HD2 0.03 -0.02 -0.50 -0.04 6.97 6.43 1l3nA17 HIS 48 HE1 0.33 -0.16 -0.14 -0.04 7.75 7.73 1l3nA17 GLU 49 H -0.15 0.32 0.11 -0.55 8.60 8.33 1l3nA17 GLU 49 HA -0.19 0.01 0.15 -0.75 4.29 3.50 1l3nA17 GLU 49 HB2 -0.48 0.15 -0.05 -0.04 2.09 1.66 1l3nA17 GLU 49 HB3 -0.27 -0.26 -0.18 -0.04 1.99 1.25 1l3nA17 GLU 49 HG2 -0.42 0.15 0.29 -0.04 2.34 2.31 1l3nA17 GLU 49 HG3 -1.98 0.02 -0.05 -0.04 2.34 0.29 1l3nA17 PHE 50 H -0.12 0.52 0.11 -0.55 8.34 8.29 1l3nA17 PHE 50 HA 0.01 0.21 0.85 -0.75 4.62 4.94 1l3nA17 PHE 50 HB2 0.02 0.08 0.01 -0.04 3.15 3.22 1l3nA17 PHE 50 HB3 0.01 -0.23 0.17 -0.04 3.06 2.97 1l3nA17 PHE 50 HD2 0.02 0.12 -0.09 -0.04 7.28 7.30 1l3nA17 PHE 50 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 1l3nA17 PHE 50 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.31 1l3nA17 GLY 51 H 0.18 0.03 0.25 -0.55 8.43 8.35 1l3nA17 GLY 51 HA2 0.06 0.07 0.51 -0.51 4.01 4.14 1l3nA17 GLY 51 HA3 0.05 0.26 0.19 -0.51 4.01 4.00 1l3nA17 ASP 52 H 0.10 -0.03 0.08 -0.55 8.40 7.99 1l3nA17 ASP 52 HA 0.01 0.12 0.44 -0.75 4.63 4.44 1l3nA17 ASP 52 HB2 -0.03 -0.08 0.12 -0.04 2.71 2.68 1l3nA17 ASP 52 HB3 -0.04 0.08 0.12 -0.04 2.70 2.81 1l3nA17 ASN 53 H -0.00 0.15 0.14 -0.55 8.53 8.26 1l3nA17 ASN 53 HA -0.00 0.01 0.70 -0.75 4.76 4.72 1l3nA17 ASN 53 HB2 0.00 0.13 -0.36 -0.04 2.88 2.61 1l3nA17 ASN 53 HB3 -0.00 0.01 0.02 -0.04 2.79 2.77 1l3nA17 ASN 53 HD21 0.00 0.53 -0.03 -0.04 7.03 7.49 1l3nA17 ASN 53 HD22 -0.03 -0.07 -0.09 -0.04 7.74 7.52 1l3nA17 THR 54 H -0.01 0.11 0.14 -0.55 8.28 7.98 1l3nA17 THR 54 HA -0.01 0.14 0.30 -0.75 4.39 4.06 1l3nA17 THR 54 HB -0.01 0.08 -0.00 -0.04 4.32 4.34 1l3nA17 THR 54 HG23 -0.02 0.02 0.06 -0.04 1.22 1.25 1l3nA17 ALA 55 H -0.01 -0.06 -0.17 -0.55 8.40 7.62 1l3nA17 ALA 55 HA -0.01 0.14 0.55 -0.75 4.34 4.27 1l3nA17 ALA 55 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.30 1l3nA17 GLY 56 H -0.01 0.19 -0.40 -0.55 8.43 7.66 1l3nA17 GLY 56 HA2 -0.01 0.15 0.30 -0.51 4.01 3.93 1l3nA17 GLY 56 HA3 -0.02 0.17 0.64 -0.51 4.01 4.29 1l3nA17 CYS 57 H -0.03 0.25 0.05 -0.55 8.50 8.22 1l3nA17 CYS 57 HA -0.05 0.07 0.40 -0.75 4.58 4.24 1l3nA17 CYS 57 HB2 -0.05 0.08 0.15 -0.04 2.97 3.10 1l3nA17 CYS 57 HB3 -0.09 0.03 0.02 -0.04 2.97 2.89 1l3nA17 THR 58 H -0.03 0.40 0.22 -0.55 8.28 8.31 1l3nA17 THR 58 HA -0.07 0.14 0.44 -0.75 4.39 4.14 1l3nA17 THR 58 HB -0.02 -0.05 -0.50 -0.04 4.32 3.70 1l3nA17 THR 58 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.93 1l3nA17 SER 59 H -0.01 0.15 0.09 -0.55 8.46 8.14 1l3nA17 SER 59 HA 0.03 0.10 0.24 -0.75 4.49 4.10 1l3nA17 SER 59 HB2 0.01 0.04 -0.24 -0.04 3.95 3.71 1l3nA17 SER 59 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 1l3nA17 ALA 60 H 0.02 0.05 -0.27 -0.55 8.40 7.65 1l3nA17 ALA 60 HA 0.14 -0.06 0.08 -0.75 4.34 3.75 1l3nA17 ALA 60 HB3 -0.02 0.04 -0.12 -0.04 1.41 1.27 1l3nA17 GLY 61 H 0.06 0.28 -0.50 -0.55 8.43 7.73 1l3nA17 GLY 61 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 1l3nA17 GLY 61 HA3 -0.04 0.02 0.61 -0.51 4.01 4.09 1l3nA17 PRO 62 HA 0.06 0.18 0.63 -0.51 4.44 4.81 1l3nA17 PRO 62 HB2 -0.59 -0.08 0.14 -0.04 2.28 1.71 1l3nA17 PRO 62 HB3 -0.34 0.04 0.09 -0.04 2.02 1.77 1l3nA17 PRO 62 HG2 -2.00 -0.03 0.08 -0.04 2.03 0.04 1l3nA17 PRO 62 HG3 -1.15 0.06 0.06 -0.04 2.03 0.96 1l3nA17 PRO 62 HD2 -0.33 0.12 0.21 -0.04 3.68 3.64 1l3nA17 PRO 62 HD3 -0.22 0.15 0.08 -0.04 3.65 3.61 1l3nA17 HIS 63 H -0.46 0.20 0.06 -0.55 8.41 7.67 1l3nA17 HIS 63 HA -0.40 0.21 0.82 -0.75 4.63 4.50 1l3nA17 HIS 63 HB2 -0.71 0.15 0.29 -0.04 3.26 2.96 1l3nA17 HIS 63 HB3 -0.43 -0.13 0.21 -0.04 3.20 2.80 1l3nA17 HIS 63 HD2 0.46 -0.15 0.03 -0.04 6.97 7.26 1l3nA17 HIS 63 HE1 -0.18 -0.02 -0.09 -0.04 7.75 7.43 1l3nA17 PHE 64 H -0.29 0.10 -0.34 -0.55 8.34 7.26 1l3nA17 PHE 64 HA -0.23 0.12 0.45 -0.75 4.62 4.21 1l3nA17 PHE 64 HB2 -0.22 -0.01 0.16 -0.04 3.15 3.04 1l3nA17 PHE 64 HB3 -0.13 0.09 0.09 -0.04 3.06 3.06 1l3nA17 PHE 64 HD2 -0.11 0.06 0.00 -0.04 7.28 7.19 1l3nA17 PHE 64 HE2 -0.03 0.01 0.00 -0.04 7.38 7.32 1l3nA17 PHE 64 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.24 1l3nA17 ASN 65 H -0.13 0.52 0.24 -0.55 8.53 8.61 1l3nA17 ASN 65 HA -0.08 0.17 0.47 -0.75 4.76 4.57 1l3nA17 ASN 65 HB2 -0.09 0.04 0.06 -0.04 2.88 2.85 1l3nA17 ASN 65 HB3 -0.04 -0.10 0.10 -0.04 2.79 2.71 1l3nA17 ASN 65 HD21 -0.11 -0.07 -0.13 -0.04 7.03 6.68 1l3nA17 ASN 65 HD22 0.00 0.61 -0.24 -0.04 7.74 8.07 1l3nA17 PRO 66 HA -0.03 0.10 0.36 -0.51 4.44 4.36 1l3nA17 PRO 66 HB2 -0.02 0.01 0.01 -0.04 2.28 2.24 1l3nA17 PRO 66 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1l3nA17 PRO 66 HG2 -0.07 -0.08 0.09 -0.04 2.03 1.93 1l3nA17 PRO 66 HG3 -0.01 0.18 0.10 -0.04 2.03 2.26 1l3nA17 PRO 66 HD2 -0.09 0.04 0.21 -0.04 3.68 3.80 1l3nA17 PRO 66 HD3 -0.05 0.25 0.21 -0.04 3.65 4.02 1l3nA17 LEU 67 H -0.09 0.11 -0.21 -0.55 8.37 7.64 1l3nA17 LEU 67 HA -0.03 0.11 0.51 -0.75 4.35 4.19 1l3nA17 LEU 67 HB2 -0.11 -0.03 0.05 -0.04 1.64 1.51 1l3nA17 LEU 67 HB3 -0.11 -0.01 0.08 -0.04 1.64 1.56 1l3nA17 LEU 67 HG -0.01 0.00 -0.01 -0.04 1.64 1.58 1l3nA17 LEU 67 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1l3nA17 LEU 67 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1l3nA17 SER 68 H -0.02 0.59 -0.26 -0.55 8.46 8.23 1l3nA17 SER 68 HA 0.04 0.02 0.19 -0.75 4.49 4.00 1l3nA17 SER 68 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.88 1l3nA17 SER 68 HB3 -0.04 0.09 0.11 -0.04 3.93 4.04 1l3nA17 ARG 69 H 0.21 0.09 0.20 -0.55 8.46 8.40 1l3nA17 ARG 69 HA 0.03 0.11 0.76 -0.75 4.34 4.48 1l3nA17 ARG 69 HB2 0.03 0.03 -0.07 -0.04 1.90 1.85 1l3nA17 ARG 69 HB3 -0.06 -0.05 0.06 -0.04 1.80 1.71 1l3nA17 ARG 69 HG2 -0.01 -0.11 0.02 -0.04 1.67 1.53 1l3nA17 ARG 69 HG3 0.00 0.17 -0.33 -0.04 1.67 1.46 1l3nA17 ARG 69 HD2 -0.02 0.04 -0.06 -0.04 3.22 3.14 1l3nA17 ARG 69 HD3 -0.03 0.04 -0.05 -0.04 3.22 3.14 1l3nA17 LYS 70 H -0.05 0.11 0.15 -0.55 8.42 8.08 1l3nA17 LYS 70 HA 0.07 0.22 0.79 -0.75 4.32 4.65 1l3nA17 LYS 70 HB2 -0.04 -0.06 0.16 -0.04 1.87 1.88 1l3nA17 LYS 70 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.78 1l3nA17 LYS 70 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1l3nA17 LYS 70 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1l3nA17 LYS 70 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1l3nA17 LYS 70 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 1l3nA17 LYS 70 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1l3nA17 LYS 70 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1l3nA17 HIS 71 H 0.05 0.72 0.26 -0.55 8.41 8.89 1l3nA17 HIS 71 HA -0.71 -0.11 0.25 -0.75 4.63 3.31 1l3nA17 HIS 71 HB2 0.07 0.05 -0.48 -0.04 3.26 2.87 1l3nA17 HIS 71 HB3 -0.06 0.13 0.17 -0.04 3.20 3.39 1l3nA17 HIS 71 HD2 -0.05 -0.34 0.00 -0.04 6.97 6.53 1l3nA17 HIS 71 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1l3nA17 GLY 72 H -0.56 0.01 -0.12 -0.55 8.43 7.21 1l3nA17 GLY 72 HA2 -0.24 0.24 0.54 -0.51 4.01 4.04 1l3nA17 GLY 72 HA3 -0.23 -0.11 0.14 -0.51 4.01 3.30 1l3nA17 GLY 73 H -0.14 0.23 0.21 -0.55 8.43 8.19 1l3nA17 GLY 73 HA2 -0.09 0.20 0.21 -0.51 4.01 3.82 1l3nA17 GLY 73 HA3 -0.06 0.09 0.42 -0.51 4.01 3.95 1l3nA17 PRO 74 HA 0.00 0.08 0.46 -0.51 4.44 4.47 1l3nA17 PRO 74 HB2 0.02 0.04 0.11 -0.04 2.28 2.41 1l3nA17 PRO 74 HB3 0.03 0.01 0.21 -0.04 2.02 2.23 1l3nA17 PRO 74 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1l3nA17 PRO 74 HG3 0.05 0.10 0.19 -0.04 2.03 2.33 1l3nA17 PRO 74 HD2 0.02 0.03 0.14 -0.04 3.68 3.83 1l3nA17 PRO 74 HD3 0.03 0.22 0.27 -0.04 3.65 4.14 1l3nA17 LYS 75 H -0.02 -0.14 -0.80 -0.55 8.42 6.90 1l3nA17 LYS 75 HA -0.01 0.13 0.51 -0.75 4.32 4.19 1l3nA17 LYS 75 HB2 -0.01 0.02 -0.02 -0.04 1.87 1.82 1l3nA17 LYS 75 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 1l3nA17 LYS 75 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.42 1l3nA17 LYS 75 HG3 -0.03 -0.15 -0.04 -0.04 1.46 1.20 1l3nA17 LYS 75 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.60 1l3nA17 LYS 75 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 1l3nA17 LYS 75 HE2 -0.06 -0.18 -0.05 -0.04 2.99 2.66 1l3nA17 LYS 75 HE3 -0.03 -0.01 -0.27 -0.04 2.99 2.64 1l3nA17 ASP 76 H -0.05 0.22 -0.02 -0.55 8.40 8.00 1l3nA17 ASP 76 HA -0.04 0.21 0.70 -0.75 4.63 4.75 1l3nA17 ASP 76 HB2 -0.10 -0.22 0.18 -0.04 2.71 2.53 1l3nA17 ASP 76 HB3 -0.09 -0.20 0.08 -0.04 2.70 2.44 1l3nA17 GLU 77 H -0.04 0.06 0.23 -0.55 8.60 8.30 1l3nA17 GLU 77 HA -0.02 0.23 0.83 -0.75 4.29 4.58 1l3nA17 GLU 77 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 1l3nA17 GLU 77 HB3 -0.02 0.00 0.06 -0.04 1.99 1.98 1l3nA17 GLU 77 HG2 -0.01 0.02 0.11 -0.04 2.34 2.42 1l3nA17 GLU 77 HG3 -0.01 0.02 0.07 -0.04 2.34 2.39 1l3nA17 GLU 78 H -0.07 -0.06 0.08 -0.55 8.60 8.00 1l3nA17 GLU 78 HA -0.07 0.20 0.28 -0.75 4.29 3.95 1l3nA17 GLU 78 HB2 -0.10 -0.09 0.25 -0.04 2.09 2.11 1l3nA17 GLU 78 HB3 -0.05 0.02 0.10 -0.04 1.99 2.01 1l3nA17 GLU 78 HG2 -0.11 -0.03 0.02 -0.04 2.34 2.18 1l3nA17 GLU 78 HG3 -0.07 0.07 0.05 -0.04 2.34 2.35 1l3nA17 ARG 79 H -0.10 0.16 -0.88 -0.55 8.46 7.08 1l3nA17 ARG 79 HA -0.26 -0.26 0.34 -0.75 4.34 3.40 1l3nA17 ARG 79 HB2 -0.06 -0.02 -0.03 -0.04 1.90 1.74 1l3nA17 ARG 79 HB3 -0.09 0.05 -0.05 -0.04 1.80 1.68 1l3nA17 ARG 79 HG2 -0.05 0.10 -0.07 -0.04 1.67 1.62 1l3nA17 ARG 79 HG3 -0.02 -0.06 -0.12 -0.04 1.67 1.43 1l3nA17 ARG 79 HD2 -0.04 0.17 -0.12 -0.04 3.22 3.18 1l3nA17 ARG 79 HD3 -0.02 0.03 0.00 -0.04 3.22 3.20 1l3nA17 HIS 80 H -0.20 -0.04 0.09 -0.55 8.41 7.72 1l3nA17 HIS 80 HA -0.04 0.23 0.60 -0.75 4.63 4.66 1l3nA17 HIS 80 HB2 -0.01 -0.06 -0.03 -0.04 3.26 3.12 1l3nA17 HIS 80 HB3 -0.02 0.01 0.15 -0.04 3.20 3.30 1l3nA17 HIS 80 HD2 0.02 -0.11 0.03 -0.04 6.97 6.86 1l3nA17 HIS 80 HE1 0.07 -0.01 0.14 -0.04 7.75 7.90 1l3nA17 VAL 81 H 0.02 0.19 -0.01 -0.55 8.24 7.89 1l3nA17 VAL 81 HA -0.02 0.09 0.15 -0.75 4.13 3.59 1l3nA17 VAL 81 HB -0.03 -0.01 0.08 -0.04 2.12 2.11 1l3nA17 VAL 81 HG13 -0.29 0.01 -0.03 -0.04 0.97 0.62 1l3nA17 VAL 81 HG23 -0.08 0.04 -0.05 -0.04 0.95 0.82 1l3nA17 GLY 82 H -0.01 0.50 -0.57 -0.55 8.43 7.80 1l3nA17 GLY 82 HA2 -0.02 0.01 0.10 -0.51 4.01 3.60 1l3nA17 GLY 82 HA3 -0.08 0.15 0.60 -0.51 4.01 4.18 1l3nA17 ASP 83 H -0.01 0.27 -0.02 -0.55 8.40 8.09 1l3nA17 ASP 83 HA 0.10 0.14 0.89 -0.75 4.63 5.01 1l3nA17 ASP 83 HB2 -0.07 -0.05 0.09 -0.04 2.71 2.64 1l3nA17 ASP 83 HB3 -0.02 0.13 -0.03 -0.04 2.70 2.74 1l3nA17 LEU 84 H -0.04 0.41 0.18 -0.55 8.37 8.37 1l3nA17 LEU 84 HA 0.06 0.09 0.69 -0.75 4.35 4.43 1l3nA17 LEU 84 HB2 0.03 0.16 -0.04 -0.04 1.64 1.75 1l3nA17 LEU 84 HB3 0.24 -0.02 -0.03 -0.04 1.64 1.78 1l3nA17 LEU 84 HG 0.28 0.01 -0.14 -0.04 1.64 1.74 1l3nA17 LEU 84 HD13 0.09 -0.01 -0.15 -0.04 0.93 0.82 1l3nA17 LEU 84 HD23 -0.27 -0.03 -0.29 -0.04 0.89 0.26 1l3nA17 GLY 85 H 0.12 0.51 0.16 -0.55 8.43 8.67 1l3nA17 GLY 85 HA2 0.25 -0.02 0.29 -0.51 4.01 4.02 1l3nA17 GLY 85 HA3 0.11 0.14 0.67 -0.51 4.01 4.42 1l3nA17 ASN 86 H 0.10 0.35 0.12 -0.55 8.53 8.55 1l3nA17 ASN 86 HA 0.09 0.25 0.63 -0.75 4.76 4.97 1l3nA17 ASN 86 HB2 0.05 0.04 0.10 -0.04 2.88 3.03 1l3nA17 ASN 86 HB3 0.04 -0.00 -0.10 -0.04 2.79 2.69 1l3nA17 ASN 86 HD21 0.04 0.02 -0.08 -0.04 7.03 6.97 1l3nA17 ASN 86 HD22 0.07 0.53 -0.08 -0.04 7.74 8.22 1l3nA17 VAL 87 H 0.11 0.73 0.24 -0.55 8.24 8.77 1l3nA17 VAL 87 HA 0.05 0.13 0.83 -0.75 4.13 4.39 1l3nA17 VAL 87 HB -0.04 0.08 -0.12 -0.04 2.12 1.99 1l3nA17 VAL 87 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 1l3nA17 VAL 87 HG23 -0.04 0.05 -0.11 -0.04 0.95 0.81 1l3nA17 THR 88 H 0.02 0.20 0.11 -0.55 8.28 8.06 1l3nA17 THR 88 HA 0.03 0.08 0.27 -0.75 4.39 4.02 1l3nA17 THR 88 HB 0.01 0.01 0.19 -0.04 4.32 4.49 1l3nA17 THR 88 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1l3nA17 ALA 89 H 0.11 0.83 0.19 -0.55 8.40 8.99 1l3nA17 ALA 89 HA 0.02 0.06 0.24 -0.75 4.34 3.90 1l3nA17 ALA 89 HB3 0.09 0.03 -0.25 -0.04 1.41 1.24 1l3nA17 ASP 90 H 0.01 0.71 -0.05 -0.55 8.40 8.52 1l3nA17 ASP 90 HA 0.01 0.09 0.50 -0.75 4.63 4.47 1l3nA17 ASP 90 HB2 -0.00 0.18 0.18 -0.04 2.71 3.02 1l3nA17 ASP 90 HB3 -0.00 -0.15 0.09 -0.04 2.70 2.60 1l3nA17 LYS 91 H 0.01 0.17 0.16 -0.55 8.42 8.20 1l3nA17 LYS 91 HA 0.02 0.09 0.47 -0.75 4.32 4.14 1l3nA17 LYS 91 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 1l3nA17 LYS 91 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 1l3nA17 LYS 91 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 1l3nA17 LYS 91 HG3 0.01 0.01 0.12 -0.04 1.46 1.56 1l3nA17 LYS 91 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1l3nA17 LYS 91 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1l3nA17 LYS 91 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1l3nA17 LYS 91 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1l3nA17 ASP 92 H 0.00 -0.01 -0.27 -0.55 8.40 7.58 1l3nA17 ASP 92 HA -0.00 0.20 0.51 -0.75 4.63 4.58 1l3nA17 ASP 92 HB2 -0.00 0.02 0.06 -0.04 2.71 2.74 1l3nA17 ASP 92 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 1l3nA17 GLY 93 H 0.00 0.47 -0.80 -0.55 8.43 7.55 1l3nA17 GLY 93 HA2 -0.01 0.15 -0.17 -0.51 4.01 3.47 1l3nA17 GLY 93 HA3 -0.03 -0.02 0.42 -0.51 4.01 3.87 1l3nA17 VAL 94 H -0.01 -0.08 -0.54 -0.55 8.24 7.05 1l3nA17 VAL 94 HA -0.03 0.39 0.43 -0.75 4.13 4.17 1l3nA17 VAL 94 HB -0.01 -0.16 0.12 -0.04 2.12 2.02 1l3nA17 VAL 94 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 1l3nA17 VAL 94 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 1l3nA17 ALA 95 H -0.05 0.62 0.26 -0.55 8.40 8.69 1l3nA17 ALA 95 HA -0.02 0.28 0.97 -0.75 4.34 4.81 1l3nA17 ALA 95 HB3 -0.05 -0.01 -0.31 -0.04 1.41 0.99 1l3nA17 ASP 96 H -0.03 0.26 0.13 -0.55 8.40 8.21 1l3nA17 ASP 96 HA -0.04 0.20 0.83 -0.75 4.63 4.88 1l3nA17 ASP 96 HB2 -0.02 -0.02 0.10 -0.04 2.71 2.73 1l3nA17 ASP 96 HB3 -0.02 -0.02 0.14 -0.04 2.70 2.76 1l3nA17 VAL 97 H -0.04 0.81 0.39 -0.55 8.24 8.85 1l3nA17 VAL 97 HA -0.02 0.10 0.73 -0.75 4.13 4.18 1l3nA17 VAL 97 HB -0.10 -0.08 0.04 -0.04 2.12 1.94 1l3nA17 VAL 97 HG13 0.06 0.03 -0.20 -0.04 0.97 0.81 1l3nA17 VAL 97 HG23 -0.51 0.03 -0.24 -0.04 0.95 0.20 1l3nA17 SER 98 H 0.06 0.17 -0.03 -0.55 8.46 8.12 1l3nA17 SER 98 HA 0.19 0.10 0.64 -0.75 4.49 4.67 1l3nA17 SER 98 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 1l3nA17 SER 98 HB3 0.01 0.02 0.13 -0.04 3.93 4.04 1l3nA17 ILE 99 H 0.15 0.70 0.27 -0.55 8.25 8.83 1l3nA17 ILE 99 HA 0.08 0.17 0.88 -0.75 4.18 4.56 1l3nA17 ILE 99 HB 0.12 0.06 0.10 -0.04 1.89 2.13 1l3nA17 ILE 99 HG12 0.10 -0.17 -0.10 -0.04 1.49 1.29 1l3nA17 ILE 99 HG13 0.11 0.03 0.01 -0.04 1.21 1.32 1l3nA17 ILE 99 HG23 0.08 0.00 -0.10 -0.04 0.93 0.88 1l3nA17 ILE 99 HD13 0.06 0.06 -0.00 -0.04 0.88 0.96 1l3nA17 GLU 100 H 0.07 0.28 0.24 -0.55 8.60 8.65 1l3nA17 GLU 100 HA 0.10 0.30 0.75 -0.75 4.29 4.69 1l3nA17 GLU 100 HB2 0.05 -0.01 -0.08 -0.04 2.09 2.01 1l3nA17 GLU 100 HB3 0.07 0.06 0.01 -0.04 1.99 2.09 1l3nA17 GLU 100 HG2 0.05 -0.01 -0.08 -0.04 2.34 2.25 1l3nA17 GLU 100 HG3 0.04 -0.01 0.10 -0.04 2.34 2.43 1l3nA17 ASP 101 H 0.07 0.77 0.22 -0.55 8.40 8.92 1l3nA17 ASP 101 HA 0.04 0.13 0.63 -0.75 4.63 4.68 1l3nA17 ASP 101 HB2 0.06 0.11 -0.09 -0.04 2.71 2.74 1l3nA17 ASP 101 HB3 0.07 0.03 0.03 -0.04 2.70 2.79 1l3nA17 SER 102 H 0.03 0.21 0.12 -0.55 8.46 8.29 1l3nA17 SER 102 HA 0.03 0.19 0.71 -0.75 4.49 4.67 1l3nA17 SER 102 HB2 0.02 0.06 0.16 -0.04 3.95 4.14 1l3nA17 SER 102 HB3 0.02 0.01 0.02 -0.04 3.93 3.93 1l3nA17 VAL 103 H 0.04 -0.09 -0.18 -0.55 8.24 7.46 1l3nA17 VAL 103 HA 0.04 0.21 0.74 -0.75 4.13 4.37 1l3nA17 VAL 103 HB 0.06 -0.09 0.04 -0.04 2.12 2.09 1l3nA17 VAL 103 HG13 0.13 0.02 -0.14 -0.04 0.97 0.95 1l3nA17 VAL 103 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 1l3nA17 ILE 104 H 0.06 -0.06 -0.02 -0.55 8.25 7.68 1l3nA17 ILE 104 HA 0.11 0.04 0.33 -0.75 4.18 3.90 1l3nA17 ILE 104 HB 0.07 -0.02 -0.00 -0.04 1.89 1.89 1l3nA17 ILE 104 HG12 0.05 -0.06 -0.04 -0.04 1.49 1.40 1l3nA17 ILE 104 HG13 0.05 0.01 -0.15 -0.04 1.21 1.08 1l3nA17 ILE 104 HG23 0.06 0.03 -0.28 -0.04 0.93 0.69 1l3nA17 ILE 104 HD13 0.04 0.05 -0.33 -0.04 0.88 0.60 1l3nA17 SER 105 H 0.07 0.13 0.13 -0.55 8.46 8.24 1l3nA17 SER 105 HA -0.02 0.18 0.77 -0.75 4.49 4.66 1l3nA17 SER 105 HB2 -0.12 -0.29 0.13 -0.04 3.95 3.62 1l3nA17 SER 105 HB3 -0.09 0.22 0.04 -0.04 3.93 4.06 1l3nA17 LEU 106 H -0.00 0.24 0.06 -0.55 8.37 8.13 1l3nA17 LEU 106 HA -0.04 -0.03 0.27 -0.75 4.35 3.79 1l3nA17 LEU 106 HB2 0.01 -0.05 0.09 -0.04 1.64 1.64 1l3nA17 LEU 106 HB3 -0.01 0.24 0.07 -0.04 1.64 1.90 1l3nA17 LEU 106 HG -0.00 0.08 -0.37 -0.04 1.64 1.30 1l3nA17 LEU 106 HD13 -0.03 -0.01 -0.33 -0.04 0.93 0.51 1l3nA17 LEU 106 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.62 1l3nA17 SER 107 H -0.02 0.27 -0.07 -0.55 8.46 8.09 1l3nA17 SER 107 HA -0.02 0.02 0.40 -0.75 4.49 4.14 1l3nA17 SER 107 HB2 -0.01 0.06 -0.00 -0.04 3.95 3.96 1l3nA17 SER 107 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.93 1l3nA17 GLY 108 H -0.01 0.30 -0.04 -0.55 8.43 8.14 1l3nA17 GLY 108 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 1l3nA17 GLY 108 HA3 -0.05 0.09 0.76 -0.51 4.01 4.30 1l3nA17 ASP 109 H -0.07 0.06 0.04 -0.55 8.40 7.88 1l3nA17 ASP 109 HA 0.03 0.23 0.61 -0.75 4.63 4.75 1l3nA17 ASP 109 HB2 -0.08 -0.05 0.11 -0.04 2.71 2.65 1l3nA17 ASP 109 HB3 0.11 0.06 -0.02 -0.04 2.70 2.80 1l3nA17 HIS 110 H -0.02 -0.06 0.10 -0.55 8.41 7.89 1l3nA17 HIS 110 HA -0.01 0.12 0.46 -0.75 4.63 4.45 1l3nA17 HIS 110 HB2 -0.02 -0.06 0.15 -0.04 3.26 3.29 1l3nA17 HIS 110 HB3 -0.02 0.04 0.03 -0.04 3.20 3.21 1l3nA17 HIS 110 HD2 -0.00 -0.00 -0.13 -0.04 6.97 6.79 1l3nA17 HIS 110 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1l3nA17 SER 111 H 0.05 -0.13 -0.22 -0.55 8.46 7.60 1l3nA17 SER 111 HA -0.01 0.08 0.04 -0.75 4.49 3.85 1l3nA17 SER 111 HB2 0.01 -0.19 -0.36 -0.04 3.95 3.37 1l3nA17 SER 111 HB3 0.02 0.20 -0.35 -0.04 3.93 3.76 1l3nA17 ILE 112 H -0.04 0.28 -0.02 -0.55 8.25 7.92 1l3nA17 ILE 112 HA -0.08 0.15 0.27 -0.75 4.18 3.78 1l3nA17 ILE 112 HB -0.24 -0.04 -0.03 -0.04 1.89 1.54 1l3nA17 ILE 112 HG12 -0.12 0.06 -0.04 -0.04 1.49 1.35 1l3nA17 ILE 112 HG13 -0.28 -0.00 -0.25 -0.04 1.21 0.63 1l3nA17 ILE 112 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.74 1l3nA17 ILE 112 HD13 -0.36 -0.03 -0.22 -0.04 0.88 0.23 1l3nA17 ILE 113 H -0.07 0.19 -0.32 -0.55 8.25 7.50 1l3nA17 ILE 113 HA -0.09 -0.09 0.33 -0.75 4.18 3.57 1l3nA17 ILE 113 HB -0.03 0.03 0.04 -0.04 1.89 1.89 1l3nA17 ILE 113 HG12 -0.06 0.17 0.03 -0.04 1.49 1.59 1l3nA17 ILE 113 HG13 -0.03 0.01 -0.03 -0.04 1.21 1.12 1l3nA17 ILE 113 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1l3nA17 ILE 113 HD13 -0.05 -0.04 -0.15 -0.04 0.88 0.60 1l3nA17 GLY 114 H -0.05 0.22 0.32 -0.55 8.43 8.37 1l3nA17 GLY 114 HA2 -0.01 0.01 0.42 -0.51 4.01 3.92 1l3nA17 GLY 114 HA3 -0.00 0.04 0.50 -0.51 4.01 4.03 1l3nA17 ARG 115 H -0.06 0.45 -0.03 -0.55 8.46 8.27 1l3nA17 ARG 115 HA 0.03 0.07 0.25 -0.75 4.34 3.94 1l3nA17 ARG 115 HB2 -0.09 0.04 0.09 -0.04 1.90 1.89 1l3nA17 ARG 115 HB3 -0.05 0.03 0.08 -0.04 1.80 1.82 1l3nA17 ARG 115 HG2 -0.06 -0.15 -0.04 -0.04 1.67 1.38 1l3nA17 ARG 115 HG3 -0.03 0.18 -0.11 -0.04 1.67 1.67 1l3nA17 ARG 115 HD2 0.02 -0.17 -0.44 -0.04 3.22 2.59 1l3nA17 ARG 115 HD3 -0.03 0.15 -0.14 -0.04 3.22 3.17 1l3nA17 THR 116 H 0.05 0.69 0.30 -0.55 8.28 8.77 1l3nA17 THR 116 HA 0.03 0.13 1.20 -0.75 4.39 4.99 1l3nA17 THR 116 HB 0.07 0.15 0.18 -0.04 4.32 4.68 1l3nA17 THR 116 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.98 1l3nA17 LEU 117 H 0.06 0.48 0.22 -0.55 8.37 8.58 1l3nA17 LEU 117 HA 0.07 0.28 0.92 -0.75 4.35 4.87 1l3nA17 LEU 117 HB2 0.17 -0.12 -0.06 -0.04 1.64 1.58 1l3nA17 LEU 117 HB3 0.24 0.02 -0.20 -0.04 1.64 1.66 1l3nA17 LEU 117 HG 0.45 -0.06 -0.20 -0.04 1.64 1.79 1l3nA17 LEU 117 HD13 -0.06 0.01 -0.29 -0.04 0.93 0.56 1l3nA17 LEU 117 HD23 -0.01 0.00 -0.32 -0.04 0.89 0.52 1l3nA17 VAL 118 H 0.17 0.69 0.27 -0.55 8.24 8.82 1l3nA17 VAL 118 HA 0.02 0.18 0.99 -0.75 4.13 4.57 1l3nA17 VAL 118 HB 0.30 -0.03 -0.06 -0.04 2.12 2.29 1l3nA17 VAL 118 HG13 -0.56 0.00 -0.27 -0.04 0.97 0.10 1l3nA17 VAL 118 HG23 -0.37 0.00 -0.30 -0.04 0.95 0.24 1l3nA17 VAL 119 H 0.04 0.70 0.20 -0.55 8.24 8.63 1l3nA17 VAL 119 HA 0.27 0.39 0.86 -0.75 4.13 4.89 1l3nA17 VAL 119 HB 0.12 -0.04 -0.05 -0.04 2.12 2.10 1l3nA17 VAL 119 HG13 0.02 -0.04 -0.17 -0.04 0.97 0.74 1l3nA17 VAL 119 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 1l3nA17 HIS 120 H 0.36 0.52 0.14 -0.55 8.41 8.89 1l3nA17 HIS 120 HA 0.09 0.10 0.93 -0.75 4.63 4.99 1l3nA17 HIS 120 HB2 0.17 0.03 0.07 -0.04 3.26 3.48 1l3nA17 HIS 120 HB3 0.12 0.14 -0.19 -0.04 3.20 3.23 1l3nA17 HIS 120 HD2 0.12 0.14 -0.45 -0.04 6.97 6.74 1l3nA17 HIS 120 HE1 0.27 -0.04 -0.13 -0.04 7.75 7.81 1l3nA17 GLU 121 H 0.19 0.60 0.23 -0.55 8.60 9.08 1l3nA17 GLU 121 HA 0.18 0.02 0.45 -0.75 4.29 4.19 1l3nA17 GLU 121 HB2 0.09 0.02 0.24 -0.04 2.09 2.40 1l3nA17 GLU 121 HB3 0.11 -0.11 0.22 -0.04 1.99 2.17 1l3nA17 GLU 121 HG2 0.10 0.03 0.10 -0.04 2.34 2.52 1l3nA17 GLU 121 HG3 0.06 -0.04 0.07 -0.04 2.34 2.39 1l3nA17 LYS 122 H 0.16 0.58 0.11 -0.55 8.42 8.71 1l3nA17 LYS 122 HA -0.03 0.26 0.81 -0.75 4.32 4.61 1l3nA17 LYS 122 HB2 0.04 0.05 -0.10 -0.04 1.87 1.82 1l3nA17 LYS 122 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 1l3nA17 LYS 122 HG2 0.03 0.12 -0.17 -0.04 1.46 1.40 1l3nA17 LYS 122 HG3 0.06 -0.13 -0.15 -0.04 1.46 1.20 1l3nA17 LYS 122 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 1l3nA17 LYS 122 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1l3nA17 LYS 122 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.88 1l3nA17 LYS 122 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1l3nA17 ALA 123 H -0.03 0.17 0.08 -0.55 8.40 8.07 1l3nA17 ALA 123 HA 0.03 0.00 0.46 -0.75 4.34 4.07 1l3nA17 ALA 123 HB3 -0.02 0.03 -0.09 -0.04 1.41 1.30 1l3nA17 ASP 124 H 0.09 0.17 -0.00 -0.55 8.40 8.11 1l3nA17 ASP 124 HA 0.01 -0.03 0.47 -0.75 4.63 4.33 1l3nA17 ASP 124 HB2 0.18 -0.20 0.00 -0.04 2.71 2.65 1l3nA17 ASP 124 HB3 -0.08 0.13 0.20 -0.04 2.70 2.90 1l3nA17 ASP 125 H 0.04 -0.04 0.16 -0.55 8.40 8.01 1l3nA17 ASP 125 HA 0.03 0.24 0.19 -0.75 4.63 4.34 1l3nA17 ASP 125 HB2 0.06 -0.14 -0.08 -0.04 2.71 2.50 1l3nA17 ASP 125 HB3 0.03 0.08 -0.08 -0.04 2.70 2.68 1l3nA17 LEU 126 H 0.19 -0.04 -0.43 -0.55 8.37 7.54 1l3nA17 LEU 126 HA -0.06 0.22 0.15 -0.75 4.35 3.90 1l3nA17 LEU 126 HB2 0.00 0.15 0.06 -0.04 1.64 1.81 1l3nA17 LEU 126 HB3 -0.05 -0.07 -0.08 -0.04 1.64 1.40 1l3nA17 LEU 126 HG 0.06 0.12 -0.35 -0.04 1.64 1.43 1l3nA17 LEU 126 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.86 1l3nA17 LEU 126 HD23 0.15 -0.04 -0.09 -0.04 0.89 0.87 1l3nA17 GLY 127 H 0.18 -0.12 -0.14 -0.55 8.43 7.80 1l3nA17 GLY 127 HA2 0.06 0.14 0.28 -0.51 4.01 3.99 1l3nA17 GLY 127 HA3 -0.02 0.20 0.31 -0.51 4.01 3.99 1l3nA17 LYS 128 H 0.02 0.40 -0.68 -0.55 8.42 7.61 1l3nA17 LYS 128 HA 0.00 0.12 0.14 -0.75 4.32 3.83 1l3nA17 LYS 128 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1l3nA17 LYS 128 HB3 0.01 -0.01 0.11 -0.04 1.79 1.85 1l3nA17 LYS 128 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 1l3nA17 LYS 128 HG3 0.00 0.23 -0.06 -0.04 1.46 1.58 1l3nA17 LYS 128 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 1l3nA17 LYS 128 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 1l3nA17 LYS 128 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.88 1l3nA17 LYS 128 HE3 -0.00 0.04 0.03 -0.04 2.99 3.02 1l3nA17 GLY 129 H 0.02 -0.01 -0.53 -0.55 8.43 7.36 1l3nA17 GLY 129 HA2 0.01 0.16 0.45 -0.51 4.01 4.12 1l3nA17 GLY 129 HA3 0.01 -0.12 0.21 -0.51 4.01 3.59 1l3nA17 GLY 130 H 0.01 0.18 -0.10 -0.55 8.43 7.97 1l3nA17 GLY 130 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 1l3nA17 GLY 130 HA3 0.00 0.12 0.39 -0.51 4.01 4.01 1l3nA17 ASN 131 H 0.01 0.00 -0.08 -0.55 8.53 7.91 1l3nA17 ASN 131 HA 0.01 0.26 0.62 -0.75 4.76 4.89 1l3nA17 ASN 131 HB2 0.00 -0.11 0.11 -0.04 2.88 2.84 1l3nA17 ASN 131 HB3 0.00 0.23 -0.00 -0.04 2.79 2.98 1l3nA17 ASN 131 HD21 0.00 0.40 -0.32 -0.04 7.03 7.07 1l3nA17 ASN 131 HD22 0.00 -0.07 -0.10 -0.04 7.74 7.53 1l3nA17 GLU 132 H 0.01 0.24 0.11 -0.55 8.60 8.41 1l3nA17 GLU 132 HA 0.02 0.14 0.37 -0.75 4.29 4.07 1l3nA17 GLU 132 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1l3nA17 GLU 132 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1l3nA17 GLU 132 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 1l3nA17 GLU 132 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1l3nA17 GLU 133 H -0.01 0.11 -0.13 -0.55 8.60 8.03 1l3nA17 GLU 133 HA -0.06 0.06 0.38 -0.75 4.29 3.93 1l3nA17 GLU 133 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.03 1l3nA17 GLU 133 HB3 -0.05 0.20 0.05 -0.04 1.99 2.15 1l3nA17 GLU 133 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1l3nA17 GLU 133 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1l3nA17 SER 134 H -0.01 0.01 -0.26 -0.55 8.46 7.65 1l3nA17 SER 134 HA -0.02 -0.07 0.30 -0.75 4.49 3.95 1l3nA17 SER 134 HB2 0.02 -0.22 -0.01 -0.04 3.95 3.71 1l3nA17 SER 134 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 1l3nA17 THR 135 H 0.01 0.43 -0.44 -0.55 8.28 7.73 1l3nA17 THR 135 HA 0.07 0.12 0.42 -0.75 4.39 4.24 1l3nA17 THR 135 HB 0.03 -0.01 0.03 -0.04 4.32 4.33 1l3nA17 THR 135 HG23 0.06 0.07 -0.03 -0.04 1.22 1.28 1l3nA17 LYS 136 H -0.03 0.42 -0.17 -0.55 8.42 8.09 1l3nA17 LYS 136 HA 0.04 0.18 0.82 -0.75 4.32 4.61 1l3nA17 LYS 136 HB2 -0.12 0.02 0.18 -0.04 1.87 1.91 1l3nA17 LYS 136 HB3 -0.24 -0.11 0.04 -0.04 1.79 1.45 1l3nA17 LYS 136 HG2 0.18 0.04 -0.08 -0.04 1.46 1.57 1l3nA17 LYS 136 HG3 0.06 0.07 -0.08 -0.04 1.46 1.47 1l3nA17 LYS 136 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.58 1l3nA17 LYS 136 HD3 0.14 -0.04 -0.02 -0.04 1.68 1.71 1l3nA17 LYS 136 HE2 0.24 0.03 -0.03 -0.04 2.99 3.18 1l3nA17 LYS 136 HE3 0.10 0.02 -0.01 -0.04 2.99 3.06 1l3nA17 THR 137 H -0.31 0.58 0.17 -0.55 8.28 8.18 1l3nA17 THR 137 HA -1.46 0.21 0.62 -0.75 4.39 3.01 1l3nA17 THR 137 HB -0.53 0.03 0.12 -0.04 4.32 3.90 1l3nA17 THR 137 HG23 -0.50 0.04 -0.20 -0.04 1.22 0.53 1l3nA17 GLY 138 H -0.32 0.32 -0.00 -0.55 8.43 7.88 1l3nA17 GLY 138 HA2 0.01 0.12 0.46 -0.51 4.01 4.09 1l3nA17 GLY 138 HA3 -0.11 -0.16 0.61 -0.51 4.01 3.83 1l3nA17 ASN 139 H -0.09 0.13 0.33 -0.55 8.53 8.35 1l3nA17 ASN 139 HA -0.06 0.11 0.46 -0.75 4.76 4.52 1l3nA17 ASN 139 HB2 -0.01 -0.05 -0.10 -0.04 2.88 2.68 1l3nA17 ASN 139 HB3 -0.01 0.09 0.13 -0.04 2.79 2.96 1l3nA17 ASN 139 HD21 -0.01 -0.16 -0.32 -0.04 7.03 6.50 1l3nA17 ASN 139 HD22 -0.01 -0.13 -0.09 -0.04 7.74 7.46 1l3nA17 ALA 140 H -0.11 0.40 0.07 -0.55 8.40 8.21 1l3nA17 ALA 140 HA 0.01 0.09 -0.34 -0.75 4.34 3.34 1l3nA17 ALA 140 HB3 -0.24 0.02 0.06 -0.04 1.41 1.21 1l3nA17 GLY 141 H 0.05 -0.07 -0.57 -0.55 8.43 7.29 1l3nA17 GLY 141 HA2 0.07 0.01 0.19 -0.51 4.01 3.78 1l3nA17 GLY 141 HA3 0.09 0.08 0.35 -0.51 4.01 4.01 1l3nA17 SER 142 H 0.07 0.11 0.16 -0.55 8.46 8.26 1l3nA17 SER 142 HA 0.03 0.03 0.19 -0.75 4.49 3.99 1l3nA17 SER 142 HB2 0.03 0.01 0.12 -0.04 3.95 4.07 1l3nA17 SER 142 HB3 0.03 -0.01 0.10 -0.04 3.93 4.02 1l3nA17 ARG 143 H -0.07 0.14 0.08 -0.55 8.46 8.07 1l3nA17 ARG 143 HA -0.39 0.12 0.49 -0.75 4.34 3.80 1l3nA17 ARG 143 HB2 -0.13 0.09 0.18 -0.04 1.90 1.99 1l3nA17 ARG 143 HB3 -0.21 0.01 0.03 -0.04 1.80 1.58 1l3nA17 ARG 143 HG2 -0.40 0.02 -0.10 -0.04 1.67 1.15 1l3nA17 ARG 143 HG3 -0.31 -0.02 -0.03 -0.04 1.67 1.26 1l3nA17 ARG 143 HD2 -0.09 -0.10 -0.00 -0.04 3.22 2.98 1l3nA17 ARG 143 HD3 -0.14 0.25 -0.04 -0.04 3.22 3.25 1l3nA17 LEU 144 H -0.03 0.42 0.21 -0.55 8.37 8.43 1l3nA17 LEU 144 HA -0.02 -0.01 0.31 -0.75 4.35 3.88 1l3nA17 LEU 144 HB2 -0.01 0.12 -0.01 -0.04 1.64 1.69 1l3nA17 LEU 144 HB3 -0.02 -0.10 -0.02 -0.04 1.64 1.46 1l3nA17 LEU 144 HG 0.05 0.03 0.06 -0.04 1.64 1.74 1l3nA17 LEU 144 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 1l3nA17 LEU 144 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 1l3nA17 ALA 145 H -0.05 0.47 -0.14 -0.55 8.40 8.14 1l3nA17 ALA 145 HA -0.03 0.19 0.47 -0.75 4.34 4.21 1l3nA17 ALA 145 HB3 -0.01 -0.09 -0.26 -0.04 1.41 1.01 1l3nA17 CYS 146 H -0.01 0.78 0.37 -0.55 8.50 9.09 1l3nA17 CYS 146 HA 0.02 0.13 0.82 -0.75 4.58 4.80 1l3nA17 CYS 146 HB2 -0.03 0.17 0.14 -0.04 2.97 3.21 1l3nA17 CYS 146 HB3 -0.08 -0.01 -0.24 -0.04 2.97 2.60 1l3nA17 GLY 147 H 0.05 0.70 0.36 -0.55 8.43 8.99 1l3nA17 GLY 147 HA2 0.03 0.19 0.55 -0.51 4.01 4.27 1l3nA17 GLY 147 HA3 0.05 -0.07 0.08 -0.51 4.01 3.56 1l3nA17 VAL 148 H 0.03 0.21 0.21 -0.55 8.24 8.14 1l3nA17 VAL 148 HA 0.02 0.27 1.00 -0.75 4.13 4.66 1l3nA17 VAL 148 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 1l3nA17 VAL 148 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1l3nA17 VAL 148 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 1l3nA17 ILE 149 H -0.03 0.79 0.31 -0.55 8.25 8.77 1l3nA17 ILE 149 HA -0.02 0.19 0.62 -0.75 4.18 4.21 1l3nA17 ILE 149 HB -0.12 -0.08 0.26 -0.04 1.89 1.91 1l3nA17 ILE 149 HG12 -0.27 -0.06 -0.19 -0.04 1.49 0.94 1l3nA17 ILE 149 HG13 -0.13 0.13 -0.14 -0.04 1.21 1.03 1l3nA17 ILE 149 HG23 -0.24 -0.02 -0.29 -0.04 0.93 0.34 1l3nA17 ILE 149 HD13 -0.54 0.04 -0.21 -0.04 0.88 0.13 1l3nA17 GLY 150 H 0.02 0.76 0.48 -0.55 8.43 9.14 1l3nA17 GLY 150 HA2 -0.01 0.10 0.83 -0.51 4.01 4.43 1l3nA17 GLY 150 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 1l3nA17 ILE 151 H -0.00 0.14 0.20 -0.55 8.25 8.04 1l3nA17 ILE 151 HA -0.00 0.08 0.57 -0.75 4.18 4.07 1l3nA17 ILE 151 HB 0.00 0.01 0.19 -0.04 1.89 2.05 1l3nA17 ILE 151 HG12 -0.01 0.04 0.06 -0.04 1.49 1.54 1l3nA17 ILE 151 HG13 -0.01 -0.03 0.10 -0.04 1.21 1.23 1l3nA17 ILE 151 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1l3nA17 ILE 151 HD13 -0.00 0.01 0.05 -0.04 0.88 0.90 1l3nA17 ALA 152 H 0.01 0.63 0.39 -0.55 8.40 8.88 1l3nA17 ALA 152 HA 0.01 0.19 0.77 -0.75 4.34 4.56 1l3nA17 ALA 152 HB3 0.01 -0.01 -0.32 -0.04 1.41 1.05 1l3nA17 GLN 153 H 0.01 0.15 0.16 -0.55 8.47 8.24 1l3nA17 GLN 153 HA 0.01 0.10 0.33 -0.75 4.36 4.05 1l3nA17 GLN 153 HB2 0.01 -0.21 0.24 -0.04 2.15 2.15 1l3nA17 GLN 153 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1l3nA17 GLN 153 HG2 0.01 0.05 0.08 -0.04 2.40 2.51 1l3nA17 GLN 153 HG3 0.01 -0.01 0.08 -0.04 2.39 2.42 1l3nA17 GLN 153 HE21 0.01 0.02 0.02 -0.04 6.97 6.99 1l3nA17 GLN 153 HE22 0.01 0.01 0.00 -0.04 7.69 7.67