============================================================================= 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 15.262 -0.157 4.046 -99.200 -91.000 HIS 15 0.900 5.673 -8.153 -2.699 -99.200 -91.000 PHE 19 1.000 1.715 -3.457 2.296 -99.200 -91.000 TYR 29 0.840 3.849 4.894 3.343 -99.200 -91.000 TYR 35 0.840 -0.369 -9.170 2.487 -99.200 -91.000 TYR 40 0.840 -9.667 -8.486 2.725 -99.200 -91.000 TRP 42 1.040 -4.555 -0.334 3.248 -99.200 -91.000 TRP6 42 1.020 -3.533 -2.459 2.791 -99.200 -91.000 PHE 45 1.000 -6.325 9.614 6.116 -99.200 -91.000 HIS 59 0.900 -7.722 -2.546 -8.015 -99.200 -91.000 HIS 60 0.900 -10.688 0.573 -1.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3hA25 LEU 1 H -0.01 0.00 0.17 -0.55 8.37 7.98 1l3hA25 LEU 1 HA -0.03 -0.04 0.17 -0.75 4.35 3.69 1l3hA25 LEU 1 HB2 -0.05 -0.09 0.07 -0.04 1.64 1.52 1l3hA25 LEU 1 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 1l3hA25 LEU 1 HG -0.03 0.01 -0.29 -0.04 1.64 1.29 1l3hA25 LEU 1 HD13 -0.05 -0.00 -0.13 -0.04 0.93 0.71 1l3hA25 LEU 1 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1l3hA25 THR 2 H -0.06 0.08 0.15 -0.55 8.28 7.90 1l3hA25 THR 2 HA -0.01 0.26 0.86 -0.75 4.39 4.75 1l3hA25 THR 2 HB 0.01 -0.06 0.20 -0.04 4.32 4.43 1l3hA25 THR 2 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1l3hA25 LYS 3 H 0.04 0.24 0.16 -0.55 8.42 8.30 1l3hA25 LYS 3 HA 0.04 0.08 0.41 -0.75 4.32 4.09 1l3hA25 LYS 3 HB2 0.11 0.03 0.16 -0.04 1.87 2.13 1l3hA25 LYS 3 HB3 0.23 0.06 0.11 -0.04 1.79 2.15 1l3hA25 LYS 3 HG2 0.21 0.00 -0.02 -0.04 1.46 1.61 1l3hA25 LYS 3 HG3 0.11 0.00 0.08 -0.04 1.46 1.62 1l3hA25 LYS 3 HD2 0.11 -0.00 0.03 -0.04 1.69 1.79 1l3hA25 LYS 3 HD3 0.20 0.06 0.02 -0.04 1.68 1.92 1l3hA25 LYS 3 HE2 0.09 0.02 -0.00 -0.04 2.99 3.05 1l3hA25 LYS 3 HE3 0.17 0.01 -0.02 -0.04 2.99 3.11 1l3hA25 CYS 4 H -0.25 0.08 -0.32 -0.55 8.50 7.46 1l3hA25 CYS 4 HA -0.59 0.11 0.40 -0.75 4.58 3.75 1l3hA25 CYS 4 HB2 -1.66 0.02 -0.04 -0.04 2.97 1.25 1l3hA25 CYS 4 HB3 -0.46 0.06 -0.08 -0.04 2.97 2.44 1l3hA25 GLN 5 H -0.19 0.07 -0.12 -0.55 8.47 7.67 1l3hA25 GLN 5 HA -0.15 0.07 0.27 -0.75 4.36 3.80 1l3hA25 GLN 5 HB2 -0.10 -0.11 0.17 -0.04 2.15 2.07 1l3hA25 GLN 5 HB3 -0.10 0.07 -0.02 -0.04 2.02 1.93 1l3hA25 GLN 5 HG2 -0.07 0.05 0.02 -0.04 2.40 2.36 1l3hA25 GLN 5 HG3 -0.10 0.04 -0.02 -0.04 2.39 2.27 1l3hA25 GLN 5 HE21 -0.16 -0.04 -0.16 -0.04 6.97 6.57 1l3hA25 GLN 5 HE22 -0.13 0.55 -0.06 -0.04 7.69 8.01 1l3hA25 GLU 6 H -0.13 0.52 -0.26 -0.55 8.60 8.18 1l3hA25 GLU 6 HA -0.40 0.04 0.46 -0.75 4.29 3.64 1l3hA25 GLU 6 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 1l3hA25 GLU 6 HB3 0.00 0.01 -0.02 -0.04 1.99 1.94 1l3hA25 GLU 6 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.24 1l3hA25 GLU 6 HG3 -0.05 0.03 -0.14 -0.04 2.34 2.15 1l3hA25 GLU 7 H -0.08 0.63 0.00 -0.55 8.60 8.60 1l3hA25 GLU 7 HA 0.04 -0.01 0.40 -0.75 4.29 3.96 1l3hA25 GLU 7 HB2 0.02 0.07 0.21 -0.04 2.09 2.35 1l3hA25 GLU 7 HB3 0.04 -0.00 0.05 -0.04 1.99 2.03 1l3hA25 GLU 7 HG2 0.12 -0.03 0.05 -0.04 2.34 2.44 1l3hA25 GLU 7 HG3 0.11 0.03 0.12 -0.04 2.34 2.56 1l3hA25 VAL 8 H -0.14 0.62 -0.15 -0.55 8.24 8.01 1l3hA25 VAL 8 HA -0.14 0.15 0.45 -0.75 4.13 3.84 1l3hA25 VAL 8 HB -0.14 -0.03 -0.03 -0.04 2.12 1.87 1l3hA25 VAL 8 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.75 1l3hA25 VAL 8 HG23 -0.16 0.02 -0.21 -0.04 0.95 0.56 1l3hA25 SER 9 H -0.20 0.32 -0.34 -0.55 8.46 7.69 1l3hA25 SER 9 HA -0.09 -0.00 0.60 -0.75 4.49 4.25 1l3hA25 SER 9 HB2 -0.43 0.06 0.18 -0.04 3.95 3.72 1l3hA25 SER 9 HB3 -0.12 -0.10 0.01 -0.04 3.93 3.68 1l3hA25 HIS 10 H -0.31 0.66 0.04 -0.55 8.41 8.25 1l3hA25 HIS 10 HA -0.01 -0.01 0.41 -0.75 4.63 4.26 1l3hA25 HIS 10 HB2 -0.01 0.02 0.08 -0.04 3.26 3.32 1l3hA25 HIS 10 HB3 -0.00 -0.07 0.03 -0.04 3.20 3.12 1l3hA25 HIS 10 HD2 0.01 -0.06 -0.19 -0.04 6.97 6.68 1l3hA25 HIS 10 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.63 1l3hA25 ILE 11 H 0.00 0.62 -0.09 -0.55 8.25 8.23 1l3hA25 ILE 11 HA 0.03 0.09 0.78 -0.75 4.18 4.31 1l3hA25 ILE 11 HB -0.10 0.03 0.22 -0.04 1.89 1.99 1l3hA25 ILE 11 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1l3hA25 ILE 11 HG13 0.04 -0.07 -0.00 -0.04 1.21 1.13 1l3hA25 ILE 11 HG23 -0.09 0.05 -0.03 -0.04 0.93 0.82 1l3hA25 ILE 11 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.84 1l3hA25 PRO 12 HA 0.00 0.21 0.43 -0.51 4.44 4.58 1l3hA25 PRO 12 HB2 0.03 -0.18 0.05 -0.04 2.28 2.14 1l3hA25 PRO 12 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 1l3hA25 PRO 12 HG2 0.05 0.06 -0.08 -0.04 2.03 2.02 1l3hA25 PRO 12 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 1l3hA25 PRO 12 HD2 0.04 0.07 0.17 -0.04 3.68 3.92 1l3hA25 PRO 12 HD3 0.04 0.32 -0.00 -0.04 3.65 3.96 1l3hA25 ALA 13 H 0.03 0.14 0.13 -0.55 8.40 8.15 1l3hA25 ALA 13 HA 0.19 0.11 0.34 -0.75 4.34 4.23 1l3hA25 ALA 13 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1l3hA25 VAL 14 H 0.06 0.06 -0.62 -0.55 8.24 7.19 1l3hA25 VAL 14 HA -0.04 0.08 0.70 -0.75 4.13 4.12 1l3hA25 VAL 14 HB 0.02 0.02 0.14 -0.04 2.12 2.26 1l3hA25 VAL 14 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.94 1l3hA25 VAL 14 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1l3hA25 HIS 15 H -0.16 0.33 -0.30 -0.55 8.41 7.74 1l3hA25 HIS 15 HA 0.01 0.19 0.73 -0.75 4.63 4.80 1l3hA25 HIS 15 HB2 -0.00 -0.03 -0.15 -0.04 3.26 3.04 1l3hA25 HIS 15 HB3 -0.02 0.23 -0.19 -0.04 3.20 3.18 1l3hA25 HIS 15 HD2 -0.03 0.04 -0.07 -0.04 6.97 6.87 1l3hA25 HIS 15 HE1 0.05 -0.13 0.06 -0.04 7.75 7.69 1l3hA25 PRO 16 HA -0.02 -0.03 0.23 -0.51 4.44 4.11 1l3hA25 PRO 16 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1l3hA25 PRO 16 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 1l3hA25 PRO 16 HG2 0.04 0.02 0.09 -0.04 2.03 2.15 1l3hA25 PRO 16 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1l3hA25 PRO 16 HD2 0.06 0.20 0.11 -0.04 3.68 4.01 1l3hA25 PRO 16 HD3 0.02 0.09 -0.29 -0.04 3.65 3.42 1l3hA25 GLY 17 H 0.03 0.10 0.20 -0.55 8.43 8.23 1l3hA25 GLY 17 HA2 0.10 -0.04 0.35 -0.51 4.01 3.91 1l3hA25 GLY 17 HA3 0.09 0.02 0.38 -0.51 4.01 3.99 1l3hA25 SER 18 H 0.21 0.42 -0.69 -0.55 8.46 7.86 1l3hA25 SER 18 HA 0.24 0.03 0.47 -0.75 4.49 4.48 1l3hA25 SER 18 HB2 0.18 -0.01 -0.25 -0.04 3.95 3.83 1l3hA25 SER 18 HB3 0.09 -0.02 0.01 -0.04 3.93 3.97 1l3hA25 PHE 19 H -0.14 0.09 0.13 -0.55 8.34 7.87 1l3hA25 PHE 19 HA -0.27 0.05 0.71 -0.75 4.62 4.35 1l3hA25 PHE 19 HB2 -1.13 -0.04 0.06 -0.04 3.15 2.00 1l3hA25 PHE 19 HB3 -0.34 -0.01 0.06 -0.04 3.06 2.73 1l3hA25 PHE 19 HD2 0.02 0.01 -0.06 -0.04 7.28 7.21 1l3hA25 PHE 19 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.31 1l3hA25 PHE 19 HZ 0.18 -0.07 -0.08 -0.04 7.32 7.31 1l3hA25 ARG 20 H -0.92 0.22 0.16 -0.55 8.46 7.38 1l3hA25 ARG 20 HA -0.64 0.16 0.60 -0.75 4.34 3.71 1l3hA25 ARG 20 HB2 -1.08 0.06 -0.15 -0.04 1.90 0.69 1l3hA25 ARG 20 HB3 -0.90 -0.09 0.09 -0.04 1.80 0.85 1l3hA25 ARG 20 HG2 -0.34 0.11 -0.08 -0.04 1.67 1.32 1l3hA25 ARG 20 HG3 -0.31 0.13 0.04 -0.04 1.67 1.48 1l3hA25 ARG 20 HD2 -0.19 0.09 -0.34 -0.04 3.22 2.75 1l3hA25 ARG 20 HD3 -0.20 -0.14 -0.08 -0.04 3.22 2.76 1l3hA25 PRO 21 HA -0.21 0.07 0.55 -0.51 4.44 4.33 1l3hA25 PRO 21 HB2 0.14 0.00 0.04 -0.04 2.28 2.42 1l3hA25 PRO 21 HB3 0.38 0.02 0.08 -0.04 2.02 2.46 1l3hA25 PRO 21 HG2 -0.08 0.03 -0.07 -0.04 2.03 1.87 1l3hA25 PRO 21 HG3 0.14 0.02 -0.00 -0.04 2.03 2.14 1l3hA25 PRO 21 HD2 -0.29 0.23 0.05 -0.04 3.68 3.64 1l3hA25 PRO 21 HD3 -0.42 0.11 -0.01 -0.04 3.65 3.29 1l3hA25 LYS 22 H 0.06 0.17 0.23 -0.55 8.42 8.33 1l3hA25 LYS 22 HA -0.09 0.16 0.78 -0.75 4.32 4.42 1l3hA25 LYS 22 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 1l3hA25 LYS 22 HB3 -0.05 -0.00 0.06 -0.04 1.79 1.77 1l3hA25 LYS 22 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.34 1l3hA25 LYS 22 HG3 -0.08 0.14 -0.06 -0.04 1.46 1.42 1l3hA25 LYS 22 HD2 -0.11 -0.03 -0.18 -0.04 1.69 1.33 1l3hA25 LYS 22 HD3 -0.05 -0.10 0.08 -0.04 1.68 1.57 1l3hA25 LYS 22 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.84 1l3hA25 LYS 22 HE3 -0.08 0.05 -0.02 -0.04 2.99 2.90 1l3hA25 CYS 23 H -0.07 0.29 0.20 -0.55 8.50 8.36 1l3hA25 CYS 23 HA -0.06 0.15 0.91 -0.75 4.58 4.83 1l3hA25 CYS 23 HB2 -0.10 0.00 -0.17 -0.04 2.97 2.67 1l3hA25 CYS 23 HB3 -0.13 0.15 -0.11 -0.04 2.97 2.83 1l3hA25 ASP 24 H -0.04 0.40 0.15 -0.55 8.40 8.36 1l3hA25 ASP 24 HA -0.03 0.27 0.80 -0.75 4.63 4.92 1l3hA25 ASP 24 HB2 -0.02 -0.06 0.20 -0.04 2.71 2.79 1l3hA25 ASP 24 HB3 -0.02 0.10 -0.01 -0.04 2.70 2.73 1l3hA25 GLU 25 H -0.02 0.22 0.15 -0.55 8.60 8.41 1l3hA25 GLU 25 HA -0.02 0.12 0.25 -0.75 4.29 3.88 1l3hA25 GLU 25 HB2 -0.02 0.06 0.14 -0.04 2.09 2.24 1l3hA25 GLU 25 HB3 -0.02 0.03 0.14 -0.04 1.99 2.10 1l3hA25 GLU 25 HG2 -0.01 0.05 -0.19 -0.04 2.34 2.15 1l3hA25 GLU 25 HG3 -0.01 0.04 0.01 -0.04 2.34 2.35 1l3hA25 ASN 26 H -0.01 0.00 -0.55 -0.55 8.53 7.42 1l3hA25 ASN 26 HA -0.00 0.21 0.71 -0.75 4.76 4.92 1l3hA25 ASN 26 HB2 0.01 -0.05 0.03 -0.04 2.88 2.83 1l3hA25 ASN 26 HB3 0.01 0.06 0.14 -0.04 2.79 2.96 1l3hA25 ASN 26 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 1l3hA25 ASN 26 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 1l3hA25 GLY 27 H -0.03 0.49 -0.14 -0.55 8.43 8.21 1l3hA25 GLY 27 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 1l3hA25 GLY 27 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 1l3hA25 ASN 28 H -0.01 -0.04 -0.26 -0.55 8.53 7.67 1l3hA25 ASN 28 HA 0.04 0.13 0.53 -0.75 4.76 4.71 1l3hA25 ASN 28 HB2 0.11 0.13 0.16 -0.04 2.88 3.23 1l3hA25 ASN 28 HB3 0.05 0.01 -0.00 -0.04 2.79 2.81 1l3hA25 ASN 28 HD21 0.08 0.72 -0.31 -0.04 7.03 7.48 1l3hA25 ASN 28 HD22 0.03 -0.17 -0.17 -0.04 7.74 7.38 1l3hA25 TYR 29 H 0.30 0.64 0.27 -0.55 8.29 8.95 1l3hA25 TYR 29 HA 0.02 0.12 0.72 -0.75 4.56 4.66 1l3hA25 TYR 29 HB2 0.07 -0.01 -0.04 -0.04 3.06 3.04 1l3hA25 TYR 29 HB3 0.06 0.13 -0.03 -0.04 2.98 3.10 1l3hA25 TYR 29 HD2 0.08 0.10 -0.02 -0.04 7.15 7.27 1l3hA25 TYR 29 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.84 1l3hA25 LEU 30 H 0.06 0.64 0.32 -0.55 8.37 8.84 1l3hA25 LEU 30 HA 0.02 -0.01 0.39 -0.75 4.35 4.00 1l3hA25 LEU 30 HB2 -0.00 0.02 -0.24 -0.04 1.64 1.38 1l3hA25 LEU 30 HB3 -0.02 0.05 -0.06 -0.04 1.64 1.57 1l3hA25 LEU 30 HG -0.02 -0.13 -0.47 -0.04 1.64 0.99 1l3hA25 LEU 30 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 1l3hA25 LEU 30 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.81 1l3hA25 PRO 31 HA 0.02 0.27 0.04 -0.51 4.44 4.25 1l3hA25 PRO 31 HB2 -0.01 -0.11 -0.02 -0.04 2.28 2.10 1l3hA25 PRO 31 HB3 0.02 0.09 -0.31 -0.04 2.02 1.77 1l3hA25 PRO 31 HG2 -0.00 0.07 0.06 -0.04 2.03 2.11 1l3hA25 PRO 31 HG3 0.01 -0.05 0.03 -0.04 2.03 1.97 1l3hA25 PRO 31 HD2 -0.00 0.06 0.15 -0.04 3.68 3.85 1l3hA25 PRO 31 HD3 0.02 0.09 0.15 -0.04 3.65 3.88 1l3hA25 LEU 32 H -0.03 0.14 -0.62 -0.55 8.37 7.31 1l3hA25 LEU 32 HA -0.08 0.16 0.92 -0.75 4.35 4.60 1l3hA25 LEU 32 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 1l3hA25 LEU 32 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.54 1l3hA25 LEU 32 HG -0.11 0.08 -0.24 -0.04 1.64 1.32 1l3hA25 LEU 32 HD13 -0.04 0.03 -0.03 -0.04 0.93 0.85 1l3hA25 LEU 32 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1l3hA25 GLN 33 H -0.47 0.75 0.34 -0.55 8.47 8.54 1l3hA25 GLN 33 HA -0.24 0.13 0.72 -0.75 4.36 4.21 1l3hA25 GLN 33 HB2 -1.55 -0.03 -0.06 -0.04 2.15 0.47 1l3hA25 GLN 33 HB3 -0.30 0.01 0.04 -0.04 2.02 1.73 1l3hA25 GLN 33 HG2 -0.12 0.02 -0.46 -0.04 2.40 1.79 1l3hA25 GLN 33 HG3 0.12 -0.01 -0.13 -0.04 2.39 2.33 1l3hA25 GLN 33 HE21 0.07 0.61 -0.07 -0.04 6.97 7.54 1l3hA25 GLN 33 HE22 0.13 0.28 0.28 -0.04 7.69 8.35 1l3hA25 CYS 34 H -0.16 0.29 0.19 -0.55 8.50 8.27 1l3hA25 CYS 34 HA -0.21 0.17 0.92 -0.75 4.58 4.70 1l3hA25 CYS 34 HB2 0.04 -0.02 -0.05 -0.04 2.97 2.91 1l3hA25 CYS 34 HB3 0.08 0.07 -0.06 -0.04 2.97 3.02 1l3hA25 TYR 35 H 0.35 0.84 0.18 -0.55 8.29 9.11 1l3hA25 TYR 35 HA 0.34 0.14 0.80 -0.75 4.56 5.08 1l3hA25 TYR 35 HB2 0.54 0.06 -0.18 -0.04 3.06 3.44 1l3hA25 TYR 35 HB3 0.38 -0.00 0.05 -0.04 2.98 3.36 1l3hA25 TYR 35 HD2 0.17 0.01 -0.07 -0.04 7.15 7.22 1l3hA25 TYR 35 HE2 0.11 0.10 -0.29 -0.04 6.85 6.73 1l3hA25 GLY 36 H 0.34 0.26 0.05 -0.55 8.43 8.53 1l3hA25 GLY 36 HA2 0.06 0.07 0.32 -0.51 4.01 3.95 1l3hA25 GLY 36 HA3 0.10 0.11 0.32 -0.51 4.01 4.02 1l3hA25 SER 37 H -0.19 0.15 -0.20 -0.55 8.46 7.67 1l3hA25 SER 37 HA -0.14 0.06 0.29 -0.75 4.49 3.94 1l3hA25 SER 37 HB2 -0.86 -0.01 -0.03 -0.04 3.95 3.01 1l3hA25 SER 37 HB3 -0.17 0.01 0.12 -0.04 3.93 3.84 1l3hA25 ILE 38 H -0.49 0.24 -0.38 -0.55 8.25 7.07 1l3hA25 ILE 38 HA -0.32 0.17 0.76 -0.75 4.18 4.03 1l3hA25 ILE 38 HB -0.74 -0.00 0.09 -0.04 1.89 1.20 1l3hA25 ILE 38 HG12 -0.42 -0.04 -0.02 -0.04 1.49 0.97 1l3hA25 ILE 38 HG13 -0.18 -0.06 -0.09 -0.04 1.21 0.84 1l3hA25 ILE 38 HG23 -0.33 -0.00 -0.11 -0.04 0.93 0.45 1l3hA25 ILE 38 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1l3hA25 GLY 39 H -0.12 0.35 -0.11 -0.55 8.43 8.00 1l3hA25 GLY 39 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 1l3hA25 GLY 39 HA3 0.04 0.04 0.43 -0.51 4.01 4.01 1l3hA25 TYR 40 H 0.15 0.19 -0.20 -0.55 8.29 7.87 1l3hA25 TYR 40 HA 0.07 0.30 0.88 -0.75 4.56 5.06 1l3hA25 TYR 40 HB2 0.23 -0.12 -0.14 -0.04 3.06 2.98 1l3hA25 TYR 40 HB3 0.24 0.04 -0.09 -0.04 2.98 3.13 1l3hA25 TYR 40 HD2 0.05 0.00 -0.39 -0.04 7.15 6.77 1l3hA25 TYR 40 HE2 0.00 -0.04 -0.06 -0.04 6.85 6.71 1l3hA25 CYS 41 H 0.24 0.84 0.39 -0.55 8.50 9.42 1l3hA25 CYS 41 HA 0.04 0.10 0.84 -0.75 4.58 4.81 1l3hA25 CYS 41 HB2 -0.18 0.20 -0.23 -0.04 2.97 2.72 1l3hA25 CYS 41 HB3 -0.10 0.04 0.02 -0.04 2.97 2.89 1l3hA25 TRP 42 H -0.29 0.80 0.36 -0.55 7.97 8.29 1l3hA25 TRP 42 HA 0.17 0.11 0.35 -0.75 4.62 4.49 1l3hA25 TRP 42 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.23 1l3hA25 TRP 42 HB3 0.05 0.02 -0.10 -0.04 3.23 3.15 1l3hA25 TRP 42 HD1 -0.04 0.21 -0.35 -0.04 7.22 7.01 1l3hA25 TRP 42 HE1 -0.07 0.07 -0.18 -0.04 10.20 9.98 1l3hA25 TRP 42 HE3 0.12 -0.04 -0.47 -0.04 7.59 7.16 1l3hA25 TRP 42 HZ2 -0.59 0.03 -0.15 -0.04 7.44 6.68 1l3hA25 TRP 42 HZ3 0.13 0.00 -0.27 -0.04 7.13 6.95 1l3hA25 TRP 42 HH2 -0.75 0.02 -0.26 -0.04 7.19 6.17 1l3hA25 CYS 43 H 0.08 0.12 0.18 -0.55 8.50 8.33 1l3hA25 CYS 43 HA -0.02 0.27 1.10 -0.75 4.58 5.18 1l3hA25 CYS 43 HB2 -0.12 -0.04 0.10 -0.04 2.97 2.87 1l3hA25 CYS 43 HB3 -0.10 0.12 0.10 -0.04 2.97 3.04 1l3hA25 VAL 44 H -0.06 0.80 0.22 -0.55 8.24 8.66 1l3hA25 VAL 44 HA -0.03 0.13 0.71 -0.75 4.13 4.19 1l3hA25 VAL 44 HB 0.06 -0.10 -0.36 -0.04 2.12 1.68 1l3hA25 VAL 44 HG13 0.25 -0.02 -0.44 -0.04 0.97 0.72 1l3hA25 VAL 44 HG23 0.06 -0.01 -0.37 -0.04 0.95 0.59 1l3hA25 PHE 45 H 0.05 0.66 0.13 -0.55 8.34 8.63 1l3hA25 PHE 45 HA 0.04 0.20 0.72 -0.75 4.62 4.83 1l3hA25 PHE 45 HB2 0.02 -0.12 0.10 -0.04 3.15 3.11 1l3hA25 PHE 45 HB3 0.03 0.00 0.13 -0.04 3.06 3.18 1l3hA25 PHE 45 HD2 0.02 0.05 -0.04 -0.04 7.28 7.27 1l3hA25 PHE 45 HE2 0.01 0.06 -0.04 -0.04 7.38 7.37 1l3hA25 PHE 45 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.28 1l3hA25 PRO 46 HA 0.15 0.23 0.30 -0.51 4.44 4.62 1l3hA25 PRO 46 HB2 0.11 -0.01 0.07 -0.04 2.28 2.41 1l3hA25 PRO 46 HB3 0.10 -0.01 0.13 -0.04 2.02 2.19 1l3hA25 PRO 46 HG2 0.10 0.03 0.11 -0.04 2.03 2.23 1l3hA25 PRO 46 HG3 0.10 0.13 0.20 -0.04 2.03 2.42 1l3hA25 PRO 46 HD2 0.22 0.03 0.23 -0.04 3.68 4.12 1l3hA25 PRO 46 HD3 0.22 0.30 0.33 -0.04 3.65 4.45 1l3hA25 ASN 47 H 0.16 0.09 -0.39 -0.55 8.53 7.84 1l3hA25 ASN 47 HA 0.21 0.08 0.56 -0.75 4.76 4.86 1l3hA25 ASN 47 HB2 0.06 0.03 0.11 -0.04 2.88 3.05 1l3hA25 ASN 47 HB3 0.08 0.03 0.07 -0.04 2.79 2.92 1l3hA25 ASN 47 HD21 0.02 0.03 0.01 -0.04 7.03 7.06 1l3hA25 ASN 47 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.73 1l3hA25 GLY 48 H 0.04 0.70 -0.25 -0.55 8.43 8.37 1l3hA25 GLY 48 HA2 -0.41 0.08 0.18 -0.51 4.01 3.35 1l3hA25 GLY 48 HA3 -1.22 0.10 0.53 -0.51 4.01 2.92 1l3hA25 THR 49 H 0.05 -0.01 -0.23 -0.55 8.28 7.54 1l3hA25 THR 49 HA 0.03 0.08 0.50 -0.75 4.39 4.24 1l3hA25 THR 49 HB 0.28 -0.07 0.04 -0.04 4.32 4.54 1l3hA25 THR 49 HG23 0.09 0.06 -0.03 -0.04 1.22 1.30 1l3hA25 GLU 50 H 0.03 0.10 0.15 -0.55 8.60 8.33 1l3hA25 GLU 50 HA 0.19 0.25 0.52 -0.75 4.29 4.50 1l3hA25 GLU 50 HB2 -0.20 0.03 0.05 -0.04 2.09 1.93 1l3hA25 GLU 50 HB3 -0.08 -0.06 0.04 -0.04 1.99 1.85 1l3hA25 GLU 50 HG2 -0.01 -0.07 -0.62 -0.04 2.34 1.60 1l3hA25 GLU 50 HG3 0.16 0.13 0.03 -0.04 2.34 2.62 1l3hA25 VAL 51 H -0.05 0.73 0.20 -0.55 8.24 8.58 1l3hA25 VAL 51 HA -0.13 0.13 0.64 -0.75 4.13 4.02 1l3hA25 VAL 51 HB -0.19 -0.10 0.10 -0.04 2.12 1.89 1l3hA25 VAL 51 HG13 -0.13 0.02 -0.07 -0.04 0.97 0.74 1l3hA25 VAL 51 HG23 -0.93 -0.01 -0.28 -0.04 0.95 -0.31 1l3hA25 PRO 52 HA -0.01 -0.02 0.23 -0.51 4.44 4.13 1l3hA25 PRO 52 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1l3hA25 PRO 52 HB3 0.01 0.02 0.06 -0.04 2.02 2.06 1l3hA25 PRO 52 HG2 0.07 0.03 0.07 -0.04 2.03 2.16 1l3hA25 PRO 52 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1l3hA25 PRO 52 HD2 0.12 0.07 0.18 -0.04 3.68 4.01 1l3hA25 PRO 52 HD3 0.19 0.35 0.31 -0.04 3.65 4.47 1l3hA25 ASN 53 H -0.03 0.12 0.15 -0.55 8.53 8.22 1l3hA25 ASN 53 HA -0.04 0.04 0.32 -0.75 4.76 4.33 1l3hA25 ASN 53 HB2 -0.03 0.16 -0.01 -0.04 2.88 2.96 1l3hA25 ASN 53 HB3 -0.03 0.02 0.15 -0.04 2.79 2.89 1l3hA25 ASN 53 HD21 -0.01 0.07 -0.18 -0.04 7.03 6.87 1l3hA25 ASN 53 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.61 1l3hA25 THR 54 H -0.06 0.26 -0.36 -0.55 8.28 7.58 1l3hA25 THR 54 HA -0.23 0.12 0.58 -0.75 4.39 4.10 1l3hA25 THR 54 HB -0.70 -0.06 0.11 -0.04 4.32 3.63 1l3hA25 THR 54 HG23 -0.19 0.03 -0.01 -0.04 1.22 1.01 1l3hA25 ARG 55 H 0.01 -0.08 -0.13 -0.55 8.46 7.71 1l3hA25 ARG 55 HA 0.25 0.19 0.40 -0.75 4.34 4.42 1l3hA25 ARG 55 HB2 0.05 0.05 -0.01 -0.04 1.90 1.95 1l3hA25 ARG 55 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 1l3hA25 ARG 55 HG2 -0.04 -0.13 0.04 -0.04 1.67 1.50 1l3hA25 ARG 55 HG3 -0.05 0.07 -0.03 -0.04 1.67 1.63 1l3hA25 ARG 55 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1l3hA25 ARG 55 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 1l3hA25 SER 56 H 0.23 0.69 0.52 -0.55 8.46 9.34 1l3hA25 SER 56 HA -0.17 0.10 0.84 -0.75 4.49 4.51 1l3hA25 SER 56 HB2 0.25 0.19 0.13 -0.04 3.95 4.48 1l3hA25 SER 56 HB3 0.03 -0.15 0.12 -0.04 3.93 3.89 1l3hA25 ARG 57 H -0.12 0.15 0.20 -0.55 8.46 8.13 1l3hA25 ARG 57 HA 0.09 0.27 0.51 -0.75 4.34 4.46 1l3hA25 ARG 57 HB2 -0.04 -0.05 0.14 -0.04 1.90 1.92 1l3hA25 ARG 57 HB3 0.01 0.01 0.23 -0.04 1.80 2.01 1l3hA25 ARG 57 HG2 0.03 -0.03 0.08 -0.04 1.67 1.70 1l3hA25 ARG 57 HG3 0.13 0.10 0.08 -0.04 1.67 1.93 1l3hA25 ARG 57 HD2 -0.10 -0.03 0.11 -0.04 3.22 3.15 1l3hA25 ARG 57 HD3 -0.04 -0.01 0.04 -0.04 3.22 3.18 1l3hA25 GLY 58 H -0.06 0.21 -0.85 -0.55 8.43 7.19 1l3hA25 GLY 58 HA2 -0.33 0.05 0.34 -0.51 4.01 3.56 1l3hA25 GLY 58 HA3 -0.22 0.03 0.30 -0.51 4.01 3.61 1l3hA25 HIS 59 H -0.73 0.08 0.07 -0.55 8.41 7.28 1l3hA25 HIS 59 HA -0.48 0.05 0.29 -0.75 4.63 3.73 1l3hA25 HIS 59 HB2 -0.12 0.01 -0.05 -0.04 3.26 3.06 1l3hA25 HIS 59 HB3 -0.15 0.00 0.07 -0.04 3.20 3.07 1l3hA25 HIS 59 HD2 -0.12 0.02 -0.10 -0.04 6.97 6.73 1l3hA25 HIS 59 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 1l3hA25 HIS 60 H -0.19 0.22 0.17 -0.55 8.41 8.06 1l3hA25 HIS 60 HA 0.03 0.13 0.50 -0.75 4.63 4.53 1l3hA25 HIS 60 HB2 0.00 -0.06 -0.03 -0.04 3.26 3.14 1l3hA25 HIS 60 HB3 0.01 0.12 0.09 -0.04 3.20 3.37 1l3hA25 HIS 60 HD2 -0.00 -0.07 -0.17 -0.04 6.97 6.68 1l3hA25 HIS 60 HE1 0.04 0.10 -0.01 -0.04 7.75 7.84 1l3hA25 ASN 61 H 0.11 0.21 0.06 -0.55 8.53 8.36 1l3hA25 ASN 61 HA 0.03 0.11 0.24 -0.75 4.76 4.39 1l3hA25 ASN 61 HB2 0.03 0.01 0.17 -0.04 2.88 3.05 1l3hA25 ASN 61 HB3 0.02 0.03 0.13 -0.04 2.79 2.94 1l3hA25 ASN 61 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 1l3hA25 ASN 61 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1l3hA25 CYS 62 H 0.06 0.58 0.04 -0.55 8.50 8.63 1l3hA25 CYS 62 HA 0.00 -0.01 0.17 -0.75 4.58 3.99 1l3hA25 CYS 62 HB2 0.01 -0.07 -0.04 -0.04 2.97 2.83 1l3hA25 CYS 62 HB3 -0.02 0.11 -0.02 -0.04 2.97 3.00 1l3hA25 SER 63 H -0.01 0.22 0.26 -0.55 8.46 8.39 1l3hA25 SER 63 HA 0.01 0.08 0.34 -0.75 4.49 4.17 1l3hA25 SER 63 HB2 0.01 -0.01 0.18 -0.04 3.95 4.08 1l3hA25 SER 63 HB3 0.02 -0.02 0.21 -0.04 3.93 4.10 1l3hA25 GLU 64 H -0.00 0.36 -0.55 -0.55 8.60 7.87 1l3hA25 GLU 64 HA 0.06 0.19 0.76 -0.75 4.29 4.54 1l3hA25 GLU 64 HB2 -0.06 0.19 0.05 -0.04 2.09 2.23 1l3hA25 GLU 64 HB3 0.05 -0.07 0.21 -0.04 1.99 2.14 1l3hA25 GLU 64 HG2 -0.35 -0.01 -0.14 -0.04 2.34 1.81 1l3hA25 GLU 64 HG3 0.02 0.07 -0.17 -0.04 2.34 2.22 1l3hA25 SER 65 H 0.03 0.15 -0.19 -0.55 8.46 7.90 1l3hA25 SER 65 HA 0.03 0.11 0.23 -0.75 4.49 4.12 1l3hA25 SER 65 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 1l3hA25 SER 65 HB3 0.01 0.04 0.09 -0.04 3.93 4.03