============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 10 0.900 15.101 -0.467 3.550 -99.200 -91.000 HIS 15 0.900 4.365 -7.968 -2.174 -99.200 -91.000 PHE 19 1.000 1.430 -2.706 2.708 -99.200 -91.000 TYR 29 0.840 3.648 5.420 3.163 -99.200 -91.000 TYR 35 0.840 -1.123 -9.026 3.223 -99.200 -91.000 TYR 40 0.840 -8.986 -9.046 1.570 -99.200 -91.000 TRP 42 1.040 -4.517 -0.200 3.568 -99.200 -91.000 TRP6 42 1.020 -3.606 -2.406 3.334 -99.200 -91.000 PHE 45 1.000 -6.438 9.372 6.934 -99.200 -91.000 HIS 59 0.900 -6.612 -3.132 -7.535 -99.200 -91.000 HIS 60 0.900 -10.568 0.200 -1.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3hA17 LEU 1 H -0.01 0.00 0.13 -0.55 8.37 7.94 1l3hA17 LEU 1 HA -0.03 -0.07 0.17 -0.75 4.35 3.66 1l3hA17 LEU 1 HB2 -0.04 0.01 -0.06 -0.04 1.64 1.52 1l3hA17 LEU 1 HB3 -0.07 -0.04 -0.14 -0.04 1.64 1.35 1l3hA17 LEU 1 HG -0.05 -0.04 -0.03 -0.04 1.64 1.48 1l3hA17 LEU 1 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1l3hA17 LEU 1 HD23 -0.06 0.02 -0.19 -0.04 0.89 0.62 1l3hA17 THR 2 H -0.06 0.09 0.10 -0.55 8.28 7.86 1l3hA17 THR 2 HA -0.02 0.20 0.67 -0.75 4.39 4.49 1l3hA17 THR 2 HB -0.04 -0.04 0.17 -0.04 4.32 4.37 1l3hA17 THR 2 HG23 -0.03 0.03 0.00 -0.04 1.22 1.18 1l3hA17 LYS 3 H 0.02 0.21 0.16 -0.55 8.42 8.25 1l3hA17 LYS 3 HA 0.01 0.10 0.37 -0.75 4.32 4.05 1l3hA17 LYS 3 HB2 0.09 0.03 0.16 -0.04 1.87 2.11 1l3hA17 LYS 3 HB3 0.22 0.02 0.13 -0.04 1.79 2.12 1l3hA17 LYS 3 HG2 0.21 0.02 -0.05 -0.04 1.46 1.59 1l3hA17 LYS 3 HG3 0.09 0.00 0.07 -0.04 1.46 1.59 1l3hA17 LYS 3 HD2 0.10 0.02 0.01 -0.04 1.69 1.78 1l3hA17 LYS 3 HD3 0.09 -0.01 0.04 -0.04 1.68 1.75 1l3hA17 LYS 3 HE2 0.08 -0.02 0.04 -0.04 2.99 3.06 1l3hA17 LYS 3 HE3 0.19 -0.06 0.07 -0.04 2.99 3.15 1l3hA17 CYS 4 H -0.24 0.09 -0.21 -0.55 8.50 7.58 1l3hA17 CYS 4 HA -0.48 0.10 0.41 -0.75 4.58 3.85 1l3hA17 CYS 4 HB2 -1.81 -0.01 0.02 -0.04 2.97 1.13 1l3hA17 CYS 4 HB3 -0.50 0.15 -0.02 -0.04 2.97 2.56 1l3hA17 GLN 5 H -0.20 0.07 -0.17 -0.55 8.47 7.62 1l3hA17 GLN 5 HA -0.15 0.07 0.22 -0.75 4.36 3.74 1l3hA17 GLN 5 HB2 -0.10 -0.09 0.13 -0.04 2.15 2.04 1l3hA17 GLN 5 HB3 -0.10 0.08 -0.02 -0.04 2.02 1.95 1l3hA17 GLN 5 HG2 -0.10 0.07 -0.01 -0.04 2.40 2.33 1l3hA17 GLN 5 HG3 -0.13 0.01 0.07 -0.04 2.39 2.31 1l3hA17 GLN 5 HE21 -0.05 0.05 -0.05 -0.04 6.97 6.88 1l3hA17 GLN 5 HE22 -0.04 0.06 -0.07 -0.04 7.69 7.59 1l3hA17 GLU 6 H -0.14 0.65 -0.28 -0.55 8.60 8.27 1l3hA17 GLU 6 HA -0.36 0.05 0.37 -0.75 4.29 3.60 1l3hA17 GLU 6 HB2 -0.10 0.04 0.05 -0.04 2.09 2.03 1l3hA17 GLU 6 HB3 -0.20 0.00 -0.09 -0.04 1.99 1.66 1l3hA17 GLU 6 HG2 -0.07 -0.01 -0.09 -0.04 2.34 2.13 1l3hA17 GLU 6 HG3 -0.08 0.00 -0.27 -0.04 2.34 1.96 1l3hA17 GLU 7 H -0.14 0.51 -0.09 -0.55 8.60 8.34 1l3hA17 GLU 7 HA -0.06 0.01 0.38 -0.75 4.29 3.86 1l3hA17 GLU 7 HB2 -0.03 0.10 0.23 -0.04 2.09 2.34 1l3hA17 GLU 7 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.95 1l3hA17 GLU 7 HG2 0.07 -0.04 0.04 -0.04 2.34 2.37 1l3hA17 GLU 7 HG3 0.04 0.03 0.11 -0.04 2.34 2.48 1l3hA17 VAL 8 H -0.16 0.59 -0.18 -0.55 8.24 7.94 1l3hA17 VAL 8 HA -0.14 0.14 0.46 -0.75 4.13 3.83 1l3hA17 VAL 8 HB -0.14 0.00 -0.00 -0.04 2.12 1.94 1l3hA17 VAL 8 HG13 -0.10 -0.02 -0.06 -0.04 0.97 0.76 1l3hA17 VAL 8 HG23 -0.16 0.02 -0.18 -0.04 0.95 0.59 1l3hA17 SER 9 H -0.19 0.34 -0.39 -0.55 8.46 7.67 1l3hA17 SER 9 HA -0.04 0.01 0.57 -0.75 4.49 4.28 1l3hA17 SER 9 HB2 -0.27 0.05 0.12 -0.04 3.95 3.80 1l3hA17 SER 9 HB3 -0.03 -0.11 0.15 -0.04 3.93 3.90 1l3hA17 HIS 10 H -0.06 0.26 -0.51 -0.55 8.41 7.55 1l3hA17 HIS 10 HA -0.01 0.07 0.76 -0.75 4.63 4.69 1l3hA17 HIS 10 HB2 -0.01 0.02 0.08 -0.04 3.26 3.31 1l3hA17 HIS 10 HB3 -0.01 -0.09 0.03 -0.04 3.20 3.09 1l3hA17 HIS 10 HD2 0.00 -0.08 -0.15 -0.04 6.97 6.70 1l3hA17 HIS 10 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.57 1l3hA17 ILE 11 H 0.01 0.64 0.21 -0.55 8.25 8.56 1l3hA17 ILE 11 HA 0.01 0.11 0.78 -0.75 4.18 4.33 1l3hA17 ILE 11 HB -0.13 -0.03 0.21 -0.04 1.89 1.91 1l3hA17 ILE 11 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.47 1l3hA17 ILE 11 HG13 0.01 -0.04 0.02 -0.04 1.21 1.15 1l3hA17 ILE 11 HG23 -0.12 0.06 0.01 -0.04 0.93 0.84 1l3hA17 ILE 11 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 1l3hA17 PRO 12 HA 0.01 0.18 0.46 -0.51 4.44 4.57 1l3hA17 PRO 12 HB2 0.03 -0.16 0.03 -0.04 2.28 2.14 1l3hA17 PRO 12 HB3 0.02 0.07 0.02 -0.04 2.02 2.09 1l3hA17 PRO 12 HG2 0.05 0.11 -0.07 -0.04 2.03 2.07 1l3hA17 PRO 12 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 1l3hA17 PRO 12 HD2 0.04 0.09 0.18 -0.04 3.68 3.94 1l3hA17 PRO 12 HD3 0.03 0.32 0.04 -0.04 3.65 4.00 1l3hA17 ALA 13 H 0.03 0.14 0.12 -0.55 8.40 8.15 1l3hA17 ALA 13 HA 0.19 0.11 0.34 -0.75 4.34 4.22 1l3hA17 ALA 13 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 1l3hA17 VAL 14 H 0.05 0.05 -0.55 -0.55 8.24 7.24 1l3hA17 VAL 14 HA -0.02 0.07 0.67 -0.75 4.13 4.10 1l3hA17 VAL 14 HB 0.02 0.02 0.14 -0.04 2.12 2.26 1l3hA17 VAL 14 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1l3hA17 VAL 14 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.89 1l3hA17 HIS 15 H -0.11 0.39 -0.24 -0.55 8.41 7.89 1l3hA17 HIS 15 HA 0.02 0.18 0.70 -0.75 4.63 4.78 1l3hA17 HIS 15 HB2 -0.01 -0.03 -0.06 -0.04 3.26 3.12 1l3hA17 HIS 15 HB3 -0.02 0.24 -0.19 -0.04 3.20 3.19 1l3hA17 HIS 15 HD2 -0.02 0.04 -0.05 -0.04 6.97 6.89 1l3hA17 HIS 15 HE1 0.09 -0.25 0.09 -0.04 7.75 7.62 1l3hA17 PRO 16 HA -0.00 0.01 0.43 -0.51 4.44 4.36 1l3hA17 PRO 16 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1l3hA17 PRO 16 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1l3hA17 PRO 16 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 1l3hA17 PRO 16 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1l3hA17 PRO 16 HD2 0.03 0.29 -0.26 -0.04 3.68 3.71 1l3hA17 PRO 16 HD3 -0.02 0.00 -0.16 -0.04 3.65 3.43 1l3hA17 GLY 17 H 0.11 0.14 0.22 -0.55 8.43 8.36 1l3hA17 GLY 17 HA2 0.16 -0.00 0.33 -0.51 4.01 3.99 1l3hA17 GLY 17 HA3 0.12 0.09 0.58 -0.51 4.01 4.29 1l3hA17 SER 18 H 0.24 0.51 -0.29 -0.55 8.46 8.38 1l3hA17 SER 18 HA -0.02 0.07 0.73 -0.75 4.49 4.51 1l3hA17 SER 18 HB2 0.08 -0.02 -0.17 -0.04 3.95 3.79 1l3hA17 SER 18 HB3 0.15 0.07 -0.08 -0.04 3.93 4.02 1l3hA17 PHE 19 H -0.23 0.12 0.15 -0.55 8.34 7.82 1l3hA17 PHE 19 HA -0.11 -0.01 0.73 -0.75 4.62 4.49 1l3hA17 PHE 19 HB2 -0.42 -0.02 0.05 -0.04 3.15 2.71 1l3hA17 PHE 19 HB3 -0.25 0.01 0.06 -0.04 3.06 2.84 1l3hA17 PHE 19 HD2 0.06 0.02 -0.24 -0.04 7.28 7.07 1l3hA17 PHE 19 HE2 -0.00 -0.06 -0.15 -0.04 7.38 7.13 1l3hA17 PHE 19 HZ 0.18 -0.05 -0.10 -0.04 7.32 7.30 1l3hA17 ARG 20 H -0.84 0.26 0.14 -0.55 8.46 7.48 1l3hA17 ARG 20 HA -0.71 0.13 0.42 -0.75 4.34 3.42 1l3hA17 ARG 20 HB2 -1.08 0.09 -0.10 -0.04 1.90 0.77 1l3hA17 ARG 20 HB3 -0.87 -0.09 0.08 -0.04 1.80 0.87 1l3hA17 ARG 20 HG2 -0.33 0.12 -0.08 -0.04 1.67 1.34 1l3hA17 ARG 20 HG3 -0.31 0.10 0.03 -0.04 1.67 1.46 1l3hA17 ARG 20 HD2 -0.09 0.10 -0.37 -0.04 3.22 2.81 1l3hA17 ARG 20 HD3 -0.13 -0.12 -0.09 -0.04 3.22 2.84 1l3hA17 PRO 21 HA -0.15 0.03 0.52 -0.51 4.44 4.32 1l3hA17 PRO 21 HB2 -0.07 0.03 -0.08 -0.04 2.28 2.11 1l3hA17 PRO 21 HB3 0.33 0.00 0.09 -0.04 2.02 2.40 1l3hA17 PRO 21 HG2 -0.01 0.03 0.00 -0.04 2.03 2.02 1l3hA17 PRO 21 HG3 0.11 0.02 -0.01 -0.04 2.03 2.11 1l3hA17 PRO 21 HD2 -0.30 0.18 0.02 -0.04 3.68 3.55 1l3hA17 PRO 21 HD3 -0.56 0.13 0.03 -0.04 3.65 3.21 1l3hA17 LYS 22 H 0.06 0.16 0.22 -0.55 8.42 8.31 1l3hA17 LYS 22 HA -0.07 0.16 0.75 -0.75 4.32 4.41 1l3hA17 LYS 22 HB2 0.00 0.05 0.18 -0.04 1.87 2.06 1l3hA17 LYS 22 HB3 -0.02 0.00 0.04 -0.04 1.79 1.77 1l3hA17 LYS 22 HG2 -0.04 0.03 -0.00 -0.04 1.46 1.41 1l3hA17 LYS 22 HG3 -0.07 0.11 -0.40 -0.04 1.46 1.06 1l3hA17 LYS 22 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1l3hA17 LYS 22 HD3 -0.04 -0.13 0.10 -0.04 1.68 1.58 1l3hA17 LYS 22 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.93 1l3hA17 LYS 22 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1l3hA17 CYS 23 H -0.07 0.29 0.15 -0.55 8.50 8.33 1l3hA17 CYS 23 HA -0.05 0.11 0.91 -0.75 4.58 4.79 1l3hA17 CYS 23 HB2 -0.11 0.07 -0.17 -0.04 2.97 2.71 1l3hA17 CYS 23 HB3 -0.15 0.04 -0.37 -0.04 2.97 2.44 1l3hA17 ASP 24 H -0.03 0.62 0.16 -0.55 8.40 8.59 1l3hA17 ASP 24 HA -0.02 0.20 0.74 -0.75 4.63 4.79 1l3hA17 ASP 24 HB2 -0.01 -0.07 0.17 -0.04 2.71 2.76 1l3hA17 ASP 24 HB3 -0.00 0.10 0.09 -0.04 2.70 2.85 1l3hA17 GLU 25 H -0.02 0.20 0.16 -0.55 8.60 8.40 1l3hA17 GLU 25 HA -0.03 0.15 0.38 -0.75 4.29 4.04 1l3hA17 GLU 25 HB2 -0.02 0.06 0.14 -0.04 2.09 2.23 1l3hA17 GLU 25 HB3 -0.02 0.03 0.15 -0.04 1.99 2.11 1l3hA17 GLU 25 HG2 -0.01 0.04 -0.21 -0.04 2.34 2.12 1l3hA17 GLU 25 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1l3hA17 ASN 26 H -0.02 -0.02 -0.46 -0.55 8.53 7.49 1l3hA17 ASN 26 HA -0.01 0.18 0.58 -0.75 4.76 4.76 1l3hA17 ASN 26 HB2 -0.00 -0.05 -0.02 -0.04 2.88 2.77 1l3hA17 ASN 26 HB3 -0.00 0.07 0.11 -0.04 2.79 2.92 1l3hA17 ASN 26 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 1l3hA17 ASN 26 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.69 1l3hA17 GLY 27 H -0.04 0.49 -0.35 -0.55 8.43 7.99 1l3hA17 GLY 27 HA2 -0.08 0.07 0.24 -0.51 4.01 3.73 1l3hA17 GLY 27 HA3 -0.05 0.05 0.47 -0.51 4.01 3.96 1l3hA17 ASN 28 H -0.02 -0.03 -0.28 -0.55 8.53 7.65 1l3hA17 ASN 28 HA 0.01 0.12 0.64 -0.75 4.76 4.78 1l3hA17 ASN 28 HB2 0.04 0.05 0.04 -0.04 2.88 2.97 1l3hA17 ASN 28 HB3 0.02 -0.11 0.01 -0.04 2.79 2.67 1l3hA17 ASN 28 HD21 0.04 -0.21 -0.21 -0.04 7.03 6.62 1l3hA17 ASN 28 HD22 0.09 0.39 -0.16 -0.04 7.74 8.01 1l3hA17 TYR 29 H 0.23 0.23 0.15 -0.55 8.29 8.35 1l3hA17 TYR 29 HA 0.02 0.12 0.53 -0.75 4.56 4.48 1l3hA17 TYR 29 HB2 0.06 -0.03 -0.02 -0.04 3.06 3.04 1l3hA17 TYR 29 HB3 0.07 0.14 -0.09 -0.04 2.98 3.06 1l3hA17 TYR 29 HD2 0.08 0.14 -0.00 -0.04 7.15 7.34 1l3hA17 TYR 29 HE2 0.09 -0.01 -0.06 -0.04 6.85 6.83 1l3hA17 LEU 30 H 0.06 0.63 0.34 -0.55 8.37 8.86 1l3hA17 LEU 30 HA 0.04 0.03 0.40 -0.75 4.35 4.05 1l3hA17 LEU 30 HB2 0.01 0.06 -0.13 -0.04 1.64 1.54 1l3hA17 LEU 30 HB3 0.00 -0.00 -0.04 -0.04 1.64 1.57 1l3hA17 LEU 30 HG -0.01 -0.15 -0.37 -0.04 1.64 1.07 1l3hA17 LEU 30 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.71 1l3hA17 LEU 30 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1l3hA17 PRO 31 HA 0.03 0.15 0.04 -0.51 4.44 4.15 1l3hA17 PRO 31 HB2 0.01 -0.03 -0.14 -0.04 2.28 2.08 1l3hA17 PRO 31 HB3 0.02 0.13 -0.37 -0.04 2.02 1.76 1l3hA17 PRO 31 HG2 0.01 0.05 0.06 -0.04 2.03 2.10 1l3hA17 PRO 31 HG3 0.01 0.02 0.05 -0.04 2.03 2.08 1l3hA17 PRO 31 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 1l3hA17 PRO 31 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 1l3hA17 LEU 32 H -0.01 0.13 -0.42 -0.55 8.37 7.52 1l3hA17 LEU 32 HA -0.05 0.17 0.88 -0.75 4.35 4.59 1l3hA17 LEU 32 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 1l3hA17 LEU 32 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 1l3hA17 LEU 32 HG -0.15 0.08 -0.26 -0.04 1.64 1.27 1l3hA17 LEU 32 HD13 -0.20 0.05 -0.07 -0.04 0.93 0.67 1l3hA17 LEU 32 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1l3hA17 GLN 33 H -0.39 0.79 0.33 -0.55 8.47 8.66 1l3hA17 GLN 33 HA -0.15 0.12 0.81 -0.75 4.36 4.39 1l3hA17 GLN 33 HB2 -1.01 -0.00 -0.04 -0.04 2.15 1.06 1l3hA17 GLN 33 HB3 -0.13 -0.01 -0.02 -0.04 2.02 1.81 1l3hA17 GLN 33 HG2 0.00 0.04 -0.36 -0.04 2.40 2.04 1l3hA17 GLN 33 HG3 0.20 -0.00 -0.11 -0.04 2.39 2.44 1l3hA17 GLN 33 HE21 0.12 0.61 -0.15 -0.04 6.97 7.52 1l3hA17 GLN 33 HE22 0.15 0.38 0.28 -0.04 7.69 8.46 1l3hA17 CYS 34 H -0.09 0.26 0.14 -0.55 8.50 8.26 1l3hA17 CYS 34 HA -0.41 0.22 1.03 -0.75 4.58 4.66 1l3hA17 CYS 34 HB2 -0.02 -0.01 0.01 -0.04 2.97 2.91 1l3hA17 CYS 34 HB3 -0.05 0.08 -0.23 -0.04 2.97 2.73 1l3hA17 TYR 35 H 0.18 0.75 0.12 -0.55 8.29 8.78 1l3hA17 TYR 35 HA 0.47 0.06 0.75 -0.75 4.56 5.08 1l3hA17 TYR 35 HB2 0.60 -0.01 0.01 -0.04 3.06 3.62 1l3hA17 TYR 35 HB3 0.39 0.03 0.09 -0.04 2.98 3.45 1l3hA17 TYR 35 HD2 0.21 -0.01 -0.24 -0.04 7.15 7.06 1l3hA17 TYR 35 HE2 0.09 0.02 -0.39 -0.04 6.85 6.53 1l3hA17 GLY 36 H 0.33 0.55 -0.18 -0.55 8.43 8.58 1l3hA17 GLY 36 HA2 0.14 0.03 0.15 -0.51 4.01 3.81 1l3hA17 GLY 36 HA3 0.24 0.12 0.28 -0.51 4.01 4.15 1l3hA17 SER 37 H 0.43 0.26 -0.23 -0.55 8.46 8.37 1l3hA17 SER 37 HA 0.05 0.05 0.36 -0.75 4.49 4.20 1l3hA17 SER 37 HB2 0.12 0.20 0.12 -0.04 3.95 4.36 1l3hA17 SER 37 HB3 0.39 0.09 -0.07 -0.04 3.93 4.30 1l3hA17 ILE 38 H 0.07 0.49 -0.26 -0.55 8.25 8.01 1l3hA17 ILE 38 HA -0.01 0.15 0.63 -0.75 4.18 4.19 1l3hA17 ILE 38 HB -0.13 -0.02 0.15 -0.04 1.89 1.85 1l3hA17 ILE 38 HG12 -1.03 0.03 -0.04 -0.04 1.49 0.41 1l3hA17 ILE 38 HG13 -0.09 -0.17 -0.11 -0.04 1.21 0.80 1l3hA17 ILE 38 HG23 -0.27 0.00 -0.12 -0.04 0.93 0.50 1l3hA17 ILE 38 HD13 -0.75 -0.01 -0.05 -0.04 0.88 0.02 1l3hA17 GLY 39 H 0.09 0.29 -0.09 -0.55 8.43 8.18 1l3hA17 GLY 39 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1l3hA17 GLY 39 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 1l3hA17 TYR 40 H 0.26 0.07 -0.45 -0.55 8.29 7.62 1l3hA17 TYR 40 HA -0.01 0.17 0.26 -0.75 4.56 4.23 1l3hA17 TYR 40 HB2 0.09 -0.09 -0.04 -0.04 3.06 2.99 1l3hA17 TYR 40 HB3 0.23 0.00 -0.13 -0.04 2.98 3.04 1l3hA17 TYR 40 HD2 0.03 0.09 -0.22 -0.04 7.15 7.01 1l3hA17 TYR 40 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.76 1l3hA17 CYS 41 H 0.09 0.76 0.32 -0.55 8.50 9.13 1l3hA17 CYS 41 HA -0.32 0.10 0.93 -0.75 4.58 4.54 1l3hA17 CYS 41 HB2 -0.44 0.15 -0.28 -0.04 2.97 2.37 1l3hA17 CYS 41 HB3 -0.34 0.03 0.00 -0.04 2.97 2.63 1l3hA17 TRP 42 H -0.53 0.77 0.37 -0.55 7.97 8.03 1l3hA17 TRP 42 HA 0.36 0.10 0.33 -0.75 4.62 4.65 1l3hA17 TRP 42 HB2 0.02 0.02 0.11 -0.04 3.23 3.34 1l3hA17 TRP 42 HB3 0.07 0.00 -0.02 -0.04 3.23 3.24 1l3hA17 TRP 42 HD1 -0.04 0.22 -0.33 -0.04 7.22 7.03 1l3hA17 TRP 42 HE1 -0.15 0.07 -0.16 -0.04 10.20 9.92 1l3hA17 TRP 42 HE3 0.08 0.03 -0.47 -0.04 7.59 7.19 1l3hA17 TRP 42 HZ2 -1.25 0.02 -0.16 -0.04 7.44 6.00 1l3hA17 TRP 42 HZ3 0.14 0.01 -0.19 -0.04 7.13 7.05 1l3hA17 TRP 42 HH2 -0.58 -0.01 -0.17 -0.04 7.19 6.40 1l3hA17 CYS 43 H 0.23 0.14 0.20 -0.55 8.50 8.52 1l3hA17 CYS 43 HA 0.04 0.26 1.10 -0.75 4.58 5.23 1l3hA17 CYS 43 HB2 -0.05 -0.04 0.12 -0.04 2.97 2.96 1l3hA17 CYS 43 HB3 -0.04 0.05 0.16 -0.04 2.97 3.10 1l3hA17 VAL 44 H -0.02 0.66 0.25 -0.55 8.24 8.58 1l3hA17 VAL 44 HA -0.05 0.20 0.82 -0.75 4.13 4.34 1l3hA17 VAL 44 HB 0.03 -0.08 -0.23 -0.04 2.12 1.80 1l3hA17 VAL 44 HG13 0.25 -0.01 -0.45 -0.04 0.97 0.72 1l3hA17 VAL 44 HG23 0.07 -0.01 -0.32 -0.04 0.95 0.65 1l3hA17 PHE 45 H 0.05 0.68 0.18 -0.55 8.34 8.70 1l3hA17 PHE 45 HA 0.04 0.19 0.76 -0.75 4.62 4.85 1l3hA17 PHE 45 HB2 -0.00 -0.11 0.11 -0.04 3.15 3.11 1l3hA17 PHE 45 HB3 0.01 0.02 0.13 -0.04 3.06 3.18 1l3hA17 PHE 45 HD2 0.01 0.04 -0.08 -0.04 7.28 7.21 1l3hA17 PHE 45 HE2 0.01 0.07 -0.04 -0.04 7.38 7.38 1l3hA17 PHE 45 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 1l3hA17 PRO 46 HA 0.16 0.15 0.22 -0.51 4.44 4.46 1l3hA17 PRO 46 HB2 0.11 0.01 0.05 -0.04 2.28 2.40 1l3hA17 PRO 46 HB3 0.11 0.02 0.14 -0.04 2.02 2.25 1l3hA17 PRO 46 HG2 0.10 0.05 0.10 -0.04 2.03 2.24 1l3hA17 PRO 46 HG3 0.11 0.13 0.12 -0.04 2.03 2.35 1l3hA17 PRO 46 HD2 0.20 0.08 0.20 -0.04 3.68 4.12 1l3hA17 PRO 46 HD3 0.23 0.20 0.26 -0.04 3.65 4.30 1l3hA17 ASN 47 H 0.10 0.06 -0.47 -0.55 8.53 7.67 1l3hA17 ASN 47 HA 0.16 0.15 0.82 -0.75 4.76 5.13 1l3hA17 ASN 47 HB2 0.04 0.03 0.14 -0.04 2.88 3.06 1l3hA17 ASN 47 HB3 0.05 0.01 0.03 -0.04 2.79 2.84 1l3hA17 ASN 47 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1l3hA17 ASN 47 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 1l3hA17 GLY 48 H -0.16 0.64 -0.04 -0.55 8.43 8.32 1l3hA17 GLY 48 HA2 -0.55 0.06 0.21 -0.51 4.01 3.22 1l3hA17 GLY 48 HA3 -1.04 0.11 0.56 -0.51 4.01 3.13 1l3hA17 THR 49 H 0.01 -0.03 -0.14 -0.55 8.28 7.57 1l3hA17 THR 49 HA 0.02 0.09 0.46 -0.75 4.39 4.20 1l3hA17 THR 49 HB 0.30 -0.09 0.06 -0.04 4.32 4.55 1l3hA17 THR 49 HG23 0.09 0.06 -0.04 -0.04 1.22 1.29 1l3hA17 GLU 50 H -0.01 0.10 0.17 -0.55 8.60 8.31 1l3hA17 GLU 50 HA 0.17 0.21 0.48 -0.75 4.29 4.39 1l3hA17 GLU 50 HB2 -0.44 0.03 0.07 -0.04 2.09 1.71 1l3hA17 GLU 50 HB3 -0.16 -0.05 0.06 -0.04 1.99 1.80 1l3hA17 GLU 50 HG2 -0.05 -0.06 -0.63 -0.04 2.34 1.56 1l3hA17 GLU 50 HG3 0.03 0.07 -0.01 -0.04 2.34 2.39 1l3hA17 VAL 51 H -0.01 0.77 0.27 -0.55 8.24 8.72 1l3hA17 VAL 51 HA -0.07 0.12 0.68 -0.75 4.13 4.11 1l3hA17 VAL 51 HB -0.13 -0.10 0.12 -0.04 2.12 1.97 1l3hA17 VAL 51 HG13 -0.10 0.03 -0.06 -0.04 0.97 0.80 1l3hA17 VAL 51 HG23 -0.89 -0.02 -0.26 -0.04 0.95 -0.25 1l3hA17 PRO 52 HA -0.01 0.01 0.22 -0.51 4.44 4.14 1l3hA17 PRO 52 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1l3hA17 PRO 52 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1l3hA17 PRO 52 HG2 0.05 0.03 0.05 -0.04 2.03 2.11 1l3hA17 PRO 52 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 1l3hA17 PRO 52 HD2 0.14 0.06 0.22 -0.04 3.68 4.06 1l3hA17 PRO 52 HD3 0.15 0.31 0.24 -0.04 3.65 4.30 1l3hA17 ASN 53 H -0.01 0.13 0.16 -0.55 8.53 8.25 1l3hA17 ASN 53 HA -0.00 0.05 0.33 -0.75 4.76 4.38 1l3hA17 ASN 53 HB2 -0.01 0.17 0.06 -0.04 2.88 3.05 1l3hA17 ASN 53 HB3 -0.01 0.02 0.15 -0.04 2.79 2.91 1l3hA17 ASN 53 HD21 0.00 0.09 -0.20 -0.04 7.03 6.87 1l3hA17 ASN 53 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.62 1l3hA17 THR 54 H -0.02 0.26 -0.53 -0.55 8.28 7.45 1l3hA17 THR 54 HA -0.20 0.12 0.60 -0.75 4.39 4.15 1l3hA17 THR 54 HB -0.42 -0.05 0.09 -0.04 4.32 3.89 1l3hA17 THR 54 HG23 -0.12 0.03 -0.00 -0.04 1.22 1.10 1l3hA17 ARG 55 H 0.07 -0.07 -0.11 -0.55 8.46 7.80 1l3hA17 ARG 55 HA 0.41 0.20 0.39 -0.75 4.34 4.59 1l3hA17 ARG 55 HB2 0.06 -0.07 0.09 -0.04 1.90 1.94 1l3hA17 ARG 55 HB3 0.07 -0.04 0.11 -0.04 1.80 1.89 1l3hA17 ARG 55 HG2 0.40 0.13 -0.13 -0.04 1.67 2.03 1l3hA17 ARG 55 HG3 -0.04 -0.05 -0.08 -0.04 1.67 1.47 1l3hA17 ARG 55 HD2 0.06 0.00 -0.12 -0.04 3.22 3.12 1l3hA17 ARG 55 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1l3hA17 SER 56 H 0.37 0.76 0.47 -0.55 8.46 9.51 1l3hA17 SER 56 HA 0.06 0.10 0.90 -0.75 4.49 4.79 1l3hA17 SER 56 HB2 0.30 0.16 0.11 -0.04 3.95 4.48 1l3hA17 SER 56 HB3 0.04 -0.15 0.12 -0.04 3.93 3.90 1l3hA17 ARG 57 H -0.27 0.17 0.18 -0.55 8.46 7.99 1l3hA17 ARG 57 HA -1.63 0.06 0.28 -0.75 4.34 2.30 1l3hA17 ARG 57 HB2 -0.22 -0.01 0.07 -0.04 1.90 1.69 1l3hA17 ARG 57 HB3 -0.31 0.04 0.12 -0.04 1.80 1.61 1l3hA17 ARG 57 HG2 -0.13 0.00 0.05 -0.04 1.67 1.55 1l3hA17 ARG 57 HG3 -0.35 0.03 0.06 -0.04 1.67 1.36 1l3hA17 ARG 57 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1l3hA17 ARG 57 HD3 -0.20 -0.03 0.07 -0.04 3.22 3.02 1l3hA17 GLY 58 H -0.20 0.13 -0.65 -0.55 8.43 7.16 1l3hA17 GLY 58 HA2 -0.35 0.34 0.46 -0.51 4.01 3.95 1l3hA17 GLY 58 HA3 -0.20 -0.01 0.34 -0.51 4.01 3.63 1l3hA17 HIS 59 H -0.51 0.10 0.09 -0.55 8.41 7.55 1l3hA17 HIS 59 HA -0.42 0.03 0.29 -0.75 4.63 3.77 1l3hA17 HIS 59 HB2 -0.10 -0.00 -0.05 -0.04 3.26 3.07 1l3hA17 HIS 59 HB3 -0.15 -0.00 0.04 -0.04 3.20 3.04 1l3hA17 HIS 59 HD2 -0.12 -0.00 -0.07 -0.04 6.97 6.73 1l3hA17 HIS 59 HE1 -0.04 0.02 0.00 -0.04 7.75 7.69 1l3hA17 HIS 60 H -0.24 0.21 0.16 -0.55 8.41 8.00 1l3hA17 HIS 60 HA 0.03 0.12 0.43 -0.75 4.63 4.44 1l3hA17 HIS 60 HB2 0.01 -0.05 -0.02 -0.04 3.26 3.16 1l3hA17 HIS 60 HB3 0.01 0.14 0.09 -0.04 3.20 3.40 1l3hA17 HIS 60 HD2 0.00 -0.08 -0.19 -0.04 6.97 6.66 1l3hA17 HIS 60 HE1 0.07 0.14 -0.10 -0.04 7.75 7.81 1l3hA17 ASN 61 H 0.11 0.20 0.04 -0.55 8.53 8.35 1l3hA17 ASN 61 HA 0.03 0.11 0.29 -0.75 4.76 4.44 1l3hA17 ASN 61 HB2 0.03 0.01 0.17 -0.04 2.88 3.06 1l3hA17 ASN 61 HB3 0.02 0.03 0.10 -0.04 2.79 2.90 1l3hA17 ASN 61 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1l3hA17 ASN 61 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1l3hA17 CYS 62 H 0.07 0.49 0.06 -0.55 8.50 8.58 1l3hA17 CYS 62 HA 0.03 0.04 0.27 -0.75 4.58 4.16 1l3hA17 CYS 62 HB2 0.03 -0.10 -0.03 -0.04 2.97 2.82 1l3hA17 CYS 62 HB3 0.01 0.16 -0.10 -0.04 2.97 3.01 1l3hA17 SER 63 H 0.00 0.19 0.20 -0.55 8.46 8.30 1l3hA17 SER 63 HA 0.01 0.07 0.37 -0.75 4.49 4.18 1l3hA17 SER 63 HB2 0.01 -0.01 0.15 -0.04 3.95 4.06 1l3hA17 SER 63 HB3 0.01 0.06 0.18 -0.04 3.93 4.13 1l3hA17 GLU 64 H 0.01 0.61 0.36 -0.55 8.60 9.04 1l3hA17 GLU 64 HA 0.02 0.01 0.30 -0.75 4.29 3.86 1l3hA17 GLU 64 HB2 0.02 0.12 0.04 -0.04 2.09 2.24 1l3hA17 GLU 64 HB3 0.03 -0.03 0.20 -0.04 1.99 2.14 1l3hA17 GLU 64 HG2 0.01 -0.04 -0.13 -0.04 2.34 2.15 1l3hA17 GLU 64 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 1l3hA17 SER 65 H -0.00 0.11 -1.05 -0.55 8.46 6.97 1l3hA17 SER 65 HA -0.02 0.21 0.23 -0.75 4.49 4.15 1l3hA17 SER 65 HB2 0.05 0.08 0.07 -0.04 3.95 4.11 1l3hA17 SER 65 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.77