============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 40 1.000 2.489 -5.630 1.830 -99.200 -91.000 TYR 58 0.840 -10.731 -0.159 5.130 -99.200 -91.000 PHE 71 1.000 -11.713 -3.847 1.534 -99.200 -91.000 HIS 72 0.900 -13.036 5.634 -0.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3xA16 GLU 1 HA -0.02 -0.08 0.16 -0.75 4.29 3.59 1l3xA16 GLU 1 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.04 1l3xA16 GLU 1 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 1l3xA16 GLU 1 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 1l3xA16 GLU 1 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1l3xA16 ALA 2 H -0.03 0.07 0.04 -0.55 8.40 7.94 1l3xA16 ALA 2 HA -0.04 0.20 0.74 -0.75 4.34 4.48 1l3xA16 ALA 2 HB3 -0.05 -0.00 0.01 -0.04 1.41 1.33 1l3xA16 GLY 3 H -0.02 0.11 0.06 -0.55 8.43 8.03 1l3xA16 GLY 3 HA2 -0.02 0.08 0.34 -0.51 4.01 3.91 1l3xA16 GLY 3 HA3 -0.01 0.38 -0.03 -0.51 4.01 3.84 1l3xA16 GLU 4 H -0.00 0.33 0.12 -0.55 8.60 8.50 1l3xA16 GLU 4 HA -0.00 0.02 0.42 -0.75 4.29 3.98 1l3xA16 GLU 4 HB2 -0.00 0.16 0.25 -0.04 2.09 2.46 1l3xA16 GLU 4 HB3 0.00 -0.04 0.04 -0.04 1.99 1.94 1l3xA16 GLU 4 HG2 0.00 -0.00 -0.08 -0.04 2.34 2.22 1l3xA16 GLU 4 HG3 -0.01 -0.17 -0.75 -0.04 2.34 1.37 1l3xA16 GLU 5 H -0.01 0.95 0.01 -0.55 8.60 9.00 1l3xA16 GLU 5 HA -0.00 0.09 0.75 -0.75 4.29 4.36 1l3xA16 GLU 5 HB2 -0.01 0.12 0.13 -0.04 2.09 2.28 1l3xA16 GLU 5 HB3 -0.01 -0.07 0.00 -0.04 1.99 1.88 1l3xA16 GLU 5 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.18 1l3xA16 GLU 5 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 1l3xA16 CYS 6 H -0.00 0.23 0.10 -0.55 8.50 8.28 1l3xA16 CYS 6 HA -0.01 0.05 0.41 -0.75 4.58 4.28 1l3xA16 CYS 6 HB2 -0.01 0.24 0.15 -0.04 2.97 3.31 1l3xA16 CYS 6 HB3 -0.00 -0.00 -0.15 -0.04 2.97 2.77 1l3xA16 ASP 7 H -0.01 0.21 0.12 -0.55 8.40 8.18 1l3xA16 ASP 7 HA -0.00 0.26 0.92 -0.75 4.63 5.06 1l3xA16 ASP 7 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 1l3xA16 ASP 7 HB3 -0.00 0.04 0.19 -0.04 2.70 2.88 1l3xA16 CYS 8 H -0.00 0.01 -0.02 -0.55 8.50 7.93 1l3xA16 CYS 8 HA -0.00 0.27 0.90 -0.75 4.58 4.99 1l3xA16 CYS 8 HB2 -0.01 -0.04 -0.34 -0.04 2.97 2.54 1l3xA16 CYS 8 HB3 -0.00 -0.16 0.14 -0.04 2.97 2.90 1l3xA16 GLY 9 H -0.00 -0.08 -0.07 -0.55 8.43 7.73 1l3xA16 GLY 9 HA2 0.00 0.03 0.21 -0.51 4.01 3.75 1l3xA16 GLY 9 HA3 0.00 0.25 0.77 -0.51 4.01 4.52 1l3xA16 SER 10 H 0.01 0.16 -0.09 -0.55 8.46 7.99 1l3xA16 SER 10 HA 0.02 0.02 0.71 -0.75 4.49 4.48 1l3xA16 SER 10 HB2 0.01 0.04 -0.11 -0.04 3.95 3.86 1l3xA16 SER 10 HB3 0.03 -0.01 -0.26 -0.04 3.93 3.64 1l3xA16 PRO 11 HA 0.05 0.03 0.27 -0.51 4.44 4.28 1l3xA16 PRO 11 HB2 0.02 0.06 0.09 -0.04 2.28 2.42 1l3xA16 PRO 11 HB3 0.03 0.20 0.18 -0.04 2.02 2.39 1l3xA16 PRO 11 HG2 0.02 -0.00 0.07 -0.04 2.03 2.07 1l3xA16 PRO 11 HG3 0.02 0.20 -0.02 -0.04 2.03 2.18 1l3xA16 PRO 11 HD2 0.02 -0.10 0.11 -0.04 3.68 3.66 1l3xA16 PRO 11 HD3 0.02 0.12 0.09 -0.04 3.65 3.83 1l3xA16 GLY 12 H 0.05 0.23 0.01 -0.55 8.43 8.18 1l3xA16 GLY 12 HA2 0.04 0.04 0.28 -0.51 4.01 3.85 1l3xA16 GLY 12 HA3 0.02 0.19 0.55 -0.51 4.01 4.26 1l3xA16 ASN 13 H 0.03 0.09 -1.30 -0.55 8.53 6.80 1l3xA16 ASN 13 HA 0.01 0.18 0.62 -0.75 4.76 4.82 1l3xA16 ASN 13 HB2 0.01 -0.28 -0.07 -0.04 2.88 2.49 1l3xA16 ASN 13 HB3 0.01 0.11 0.00 -0.04 2.79 2.87 1l3xA16 ASN 13 HD21 0.01 0.01 -0.10 -0.04 7.03 6.91 1l3xA16 ASN 13 HD22 0.01 0.03 -0.13 -0.04 7.74 7.61 1l3xA16 PRO 14 HA 0.01 0.12 0.38 -0.51 4.44 4.43 1l3xA16 PRO 14 HB2 -0.01 0.19 0.08 -0.04 2.28 2.50 1l3xA16 PRO 14 HB3 -0.02 -0.16 0.17 -0.04 2.02 1.97 1l3xA16 PRO 14 HG2 0.02 0.04 -0.04 -0.04 2.03 2.01 1l3xA16 PRO 14 HG3 0.04 -0.18 0.12 -0.04 2.03 1.97 1l3xA16 PRO 14 HD2 0.03 0.46 -0.87 -0.04 3.68 3.26 1l3xA16 PRO 14 HD3 0.05 0.06 -0.14 -0.04 3.65 3.58 1l3xA16 CYS 15 H -0.00 0.17 0.11 -0.55 8.50 8.22 1l3xA16 CYS 15 HA -0.01 0.03 0.26 -0.75 4.58 4.11 1l3xA16 CYS 15 HB2 -0.02 0.02 0.26 -0.04 2.97 3.19 1l3xA16 CYS 15 HB3 -0.03 -0.02 0.17 -0.04 2.97 3.05 1l3xA16 CYS 16 H -0.01 0.27 -0.45 -0.55 8.50 7.77 1l3xA16 CYS 16 HA -0.01 -0.11 0.39 -0.75 4.58 4.10 1l3xA16 CYS 16 HB2 -0.01 0.44 0.30 -0.04 2.97 3.66 1l3xA16 CYS 16 HB3 -0.01 -0.10 0.11 -0.04 2.97 2.93 1l3xA16 ASP 17 H -0.00 -0.04 0.12 -0.55 8.40 7.93 1l3xA16 ASP 17 HA -0.01 0.15 0.28 -0.75 4.63 4.30 1l3xA16 ASP 17 HB2 0.00 -0.14 -0.63 -0.04 2.71 1.90 1l3xA16 ASP 17 HB3 -0.00 0.01 -0.07 -0.04 2.70 2.60 1l3xA16 ALA 18 H -0.00 0.03 0.07 -0.55 8.40 7.95 1l3xA16 ALA 18 HA -0.00 0.06 0.41 -0.75 4.34 4.05 1l3xA16 ALA 18 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1l3xA16 ALA 19 H 0.00 0.39 -0.19 -0.55 8.40 8.06 1l3xA16 ALA 19 HA 0.00 0.11 0.38 -0.75 4.34 4.08 1l3xA16 ALA 19 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 1l3xA16 THR 20 H 0.00 0.03 -0.25 -0.55 8.28 7.51 1l3xA16 THR 20 HA 0.01 0.09 0.47 -0.75 4.39 4.20 1l3xA16 THR 20 HB 0.01 0.04 -0.02 -0.04 4.32 4.30 1l3xA16 THR 20 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 1l3xA16 CYS 21 H 0.01 0.21 -0.01 -0.55 8.50 8.16 1l3xA16 CYS 21 HA 0.01 0.00 0.30 -0.75 4.58 4.13 1l3xA16 CYS 21 HB2 0.02 0.13 0.00 -0.04 2.97 3.09 1l3xA16 CYS 21 HB3 0.02 -0.19 -0.19 -0.04 2.97 2.57 1l3xA16 LYS 22 H -0.00 0.09 0.26 -0.55 8.42 8.21 1l3xA16 LYS 22 HA -0.01 -0.06 0.64 -0.75 4.32 4.14 1l3xA16 LYS 22 HB2 -0.00 0.07 0.01 -0.04 1.87 1.91 1l3xA16 LYS 22 HB3 -0.00 0.17 0.18 -0.04 1.79 2.09 1l3xA16 LYS 22 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.50 1l3xA16 LYS 22 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.30 1l3xA16 LYS 22 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 1l3xA16 LYS 22 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1l3xA16 LYS 22 HE2 -0.00 0.01 0.18 -0.04 2.99 3.14 1l3xA16 LYS 22 HE3 -0.00 0.00 0.06 -0.04 2.99 3.01 1l3xA16 LEU 23 H -0.02 0.03 0.19 -0.55 8.37 8.02 1l3xA16 LEU 23 HA -0.01 0.24 0.97 -0.75 4.35 4.78 1l3xA16 LEU 23 HB2 -0.02 -0.16 0.09 -0.04 1.64 1.51 1l3xA16 LEU 23 HB3 -0.02 0.28 -0.11 -0.04 1.64 1.75 1l3xA16 LEU 23 HG -0.04 -0.28 0.03 -0.04 1.64 1.30 1l3xA16 LEU 23 HD13 -0.03 0.04 -0.24 -0.04 0.93 0.65 1l3xA16 LEU 23 HD23 -0.03 -0.01 0.09 -0.04 0.89 0.90 1l3xA16 ARG 24 H -0.02 0.21 0.16 -0.55 8.46 8.26 1l3xA16 ARG 24 HA -0.02 0.19 0.63 -0.75 4.34 4.39 1l3xA16 ARG 24 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.93 1l3xA16 ARG 24 HB3 -0.02 0.06 0.10 -0.04 1.80 1.90 1l3xA16 ARG 24 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 1l3xA16 ARG 24 HG3 -0.01 0.04 -0.00 -0.04 1.67 1.65 1l3xA16 ARG 24 HD2 -0.01 0.02 -0.21 -0.04 3.22 2.97 1l3xA16 ARG 24 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.14 1l3xA16 GLN 25 H -0.03 -0.02 -0.21 -0.55 8.47 7.66 1l3xA16 GLN 25 HA -0.03 0.22 0.71 -0.75 4.36 4.50 1l3xA16 GLN 25 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.09 1l3xA16 GLN 25 HB3 -0.02 -0.03 0.01 -0.04 2.02 1.93 1l3xA16 GLN 25 HG2 -0.02 -0.05 -0.04 -0.04 2.40 2.25 1l3xA16 GLN 25 HG3 -0.03 0.12 -0.24 -0.04 2.39 2.20 1l3xA16 GLN 25 HE21 -0.03 -0.02 0.08 -0.04 6.97 6.96 1l3xA16 GLN 25 HE22 -0.03 0.07 0.32 -0.04 7.69 8.01 1l3xA16 GLY 26 H -0.04 0.00 -0.45 -0.55 8.43 7.39 1l3xA16 GLY 26 HA2 -0.09 -0.16 0.35 -0.51 4.01 3.60 1l3xA16 GLY 26 HA3 -0.08 0.22 0.31 -0.51 4.01 3.95 1l3xA16 ALA 27 H -0.09 0.01 -0.05 -0.55 8.40 7.72 1l3xA16 ALA 27 HA -0.06 0.28 0.47 -0.75 4.34 4.28 1l3xA16 ALA 27 HB3 -0.04 0.03 -0.20 -0.04 1.41 1.16 1l3xA16 GLN 28 H -0.17 0.17 -0.98 -0.55 8.47 6.94 1l3xA16 GLN 28 HA -0.59 0.13 0.26 -0.75 4.36 3.41 1l3xA16 GLN 28 HB2 -0.13 0.02 -0.18 -0.04 2.15 1.81 1l3xA16 GLN 28 HB3 -0.30 -0.08 -0.80 -0.04 2.02 0.80 1l3xA16 GLN 28 HG2 -0.22 0.04 -0.57 -0.04 2.40 1.60 1l3xA16 GLN 28 HG3 -0.26 -0.41 -0.57 -0.04 2.39 1.10 1l3xA16 GLN 28 HE21 -0.08 -0.08 -0.16 -0.04 6.97 6.60 1l3xA16 GLN 28 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.53 1l3xA16 CYS 29 H -0.01 0.01 0.18 -0.55 8.50 8.13 1l3xA16 CYS 29 HA 0.12 0.01 0.52 -0.75 4.58 4.48 1l3xA16 CYS 29 HB2 0.05 -0.01 -0.16 -0.04 2.97 2.81 1l3xA16 CYS 29 HB3 0.04 0.09 0.24 -0.04 2.97 3.31 1l3xA16 ALA 30 H -0.00 0.22 -0.41 -0.55 8.40 7.66 1l3xA16 ALA 30 HA -0.02 0.17 0.19 -0.75 4.34 3.92 1l3xA16 ALA 30 HB3 -0.02 -0.03 0.14 -0.04 1.41 1.46 1l3xA16 GLU 31 H -0.01 0.17 0.01 -0.55 8.60 8.22 1l3xA16 GLU 31 HA -0.00 -0.17 0.10 -0.75 4.29 3.47 1l3xA16 GLU 31 HB2 -0.00 0.06 -0.55 -0.04 2.09 1.56 1l3xA16 GLU 31 HB3 -0.00 -0.10 -0.18 -0.04 1.99 1.68 1l3xA16 GLU 31 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1l3xA16 GLU 31 HG3 -0.00 0.07 -0.13 -0.04 2.34 2.24 1l3xA16 GLY 32 H 0.01 -0.06 -1.02 -0.55 8.43 6.82 1l3xA16 GLY 32 HA2 0.02 0.05 0.50 -0.51 4.01 4.07 1l3xA16 GLY 32 HA3 0.02 -0.04 0.16 -0.51 4.01 3.64 1l3xA16 LEU 33 H 0.04 0.31 -0.15 -0.55 8.37 8.03 1l3xA16 LEU 33 HA 0.13 0.12 0.51 -0.75 4.35 4.35 1l3xA16 LEU 33 HB2 0.05 0.32 -0.03 -0.04 1.64 1.94 1l3xA16 LEU 33 HB3 0.07 -0.13 -0.09 -0.04 1.64 1.45 1l3xA16 LEU 33 HG 0.01 0.01 -0.26 -0.04 1.64 1.36 1l3xA16 LEU 33 HD13 0.07 0.04 -0.18 -0.04 0.93 0.82 1l3xA16 LEU 33 HD23 0.07 -0.03 0.13 -0.04 0.89 1.01 1l3xA16 CYS 34 H 0.40 0.23 0.20 -0.55 8.50 8.78 1l3xA16 CYS 34 HA 0.10 0.21 0.74 -0.75 4.58 4.87 1l3xA16 CYS 34 HB2 -0.02 0.26 -0.07 -0.04 2.97 3.09 1l3xA16 CYS 34 HB3 -0.27 0.08 0.01 -0.04 2.97 2.75 1l3xA16 CYS 35 H 0.08 -0.03 0.21 -0.55 8.50 8.21 1l3xA16 CYS 35 HA 0.25 0.30 0.99 -0.75 4.58 5.36 1l3xA16 CYS 35 HB2 0.08 0.13 0.09 -0.04 2.97 3.23 1l3xA16 CYS 35 HB3 0.07 -0.11 -0.03 -0.04 2.97 2.86 1l3xA16 ASP 36 H 0.02 -0.18 0.16 -0.55 8.40 7.85 1l3xA16 ASP 36 HA 0.02 0.38 0.66 -0.75 4.63 4.94 1l3xA16 ASP 36 HB2 -0.00 -0.13 -0.08 -0.04 2.71 2.45 1l3xA16 ASP 36 HB3 -0.04 -0.06 0.07 -0.04 2.70 2.62 1l3xA16 GLN 37 H -0.01 0.27 0.14 -0.55 8.47 8.33 1l3xA16 GLN 37 HA 0.01 0.10 0.29 -0.75 4.36 4.01 1l3xA16 GLN 37 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 1l3xA16 GLN 37 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 1l3xA16 GLN 37 HG2 0.01 0.00 0.14 -0.04 2.40 2.50 1l3xA16 GLN 37 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 1l3xA16 GLN 37 HE21 -0.00 0.01 0.00 -0.04 6.97 6.93 1l3xA16 GLN 37 HE22 0.01 0.00 0.01 -0.04 7.69 7.66 1l3xA16 CYS 38 H -0.08 -0.16 -0.86 -0.55 8.50 6.85 1l3xA16 CYS 38 HA -0.12 0.01 0.28 -0.75 4.58 3.99 1l3xA16 CYS 38 HB2 -0.22 -0.16 -0.20 -0.04 2.97 2.35 1l3xA16 CYS 38 HB3 -0.13 -0.21 0.03 -0.04 2.97 2.62 1l3xA16 ARG 39 H -0.46 0.17 -0.47 -0.55 8.46 7.14 1l3xA16 ARG 39 HA -0.11 0.01 0.25 -0.75 4.34 3.74 1l3xA16 ARG 39 HB2 -0.09 0.17 -0.00 -0.04 1.90 1.93 1l3xA16 ARG 39 HB3 -0.13 0.01 0.28 -0.04 1.80 1.93 1l3xA16 ARG 39 HG2 0.01 0.07 0.11 -0.04 1.67 1.82 1l3xA16 ARG 39 HG3 0.07 -0.06 0.14 -0.04 1.67 1.78 1l3xA16 ARG 39 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1l3xA16 ARG 39 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1l3xA16 PHE 40 H 0.07 0.32 0.13 -0.55 8.34 8.30 1l3xA16 PHE 40 HA -0.02 0.08 0.45 -0.75 4.62 4.38 1l3xA16 PHE 40 HB2 -0.01 0.02 -0.17 -0.04 3.15 2.95 1l3xA16 PHE 40 HB3 -0.02 -0.14 0.08 -0.04 3.06 2.94 1l3xA16 PHE 40 HD2 -0.01 -0.05 -0.07 -0.04 7.28 7.10 1l3xA16 PHE 40 HE2 -0.00 -0.07 -0.00 -0.04 7.38 7.26 1l3xA16 PHE 40 HZ -0.00 0.07 -0.37 -0.04 7.32 6.97 1l3xA16 MET 41 H 0.11 0.10 0.04 -0.55 8.47 8.18 1l3xA16 MET 41 HA 0.02 0.17 0.40 -0.75 4.52 4.36 1l3xA16 MET 41 HB2 0.00 0.02 0.15 -0.04 2.15 2.29 1l3xA16 MET 41 HB3 -0.01 -0.20 0.06 -0.04 2.03 1.84 1l3xA16 MET 41 HG2 -0.04 0.04 -0.07 -0.04 2.63 2.52 1l3xA16 MET 41 HG3 -0.01 0.04 -0.00 -0.04 2.56 2.54 1l3xA16 MET 41 HE3 -0.04 0.05 0.02 -0.04 2.10 2.09 1l3xA16 LYS 42 H 0.04 -0.10 -0.01 -0.55 8.42 7.80 1l3xA16 LYS 42 HA 0.01 -0.05 0.22 -0.75 4.32 3.74 1l3xA16 LYS 42 HB2 0.04 0.29 -0.40 -0.04 1.87 1.75 1l3xA16 LYS 42 HB3 0.02 -0.04 0.35 -0.04 1.79 2.07 1l3xA16 LYS 42 HG2 -0.00 -0.21 -0.08 -0.04 1.46 1.13 1l3xA16 LYS 42 HG3 0.04 -0.01 -0.18 -0.04 1.46 1.27 1l3xA16 LYS 42 HD2 0.01 -0.00 0.09 -0.04 1.69 1.74 1l3xA16 LYS 42 HD3 -0.01 -0.23 0.12 -0.04 1.68 1.52 1l3xA16 LYS 42 HE2 0.02 0.06 0.01 -0.04 2.99 3.03 1l3xA16 LYS 42 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 1l3xA16 GLU 43 H -0.03 0.27 0.28 -0.55 8.60 8.57 1l3xA16 GLU 43 HA -0.01 0.03 0.45 -0.75 4.29 4.00 1l3xA16 GLU 43 HB2 -0.01 0.23 -0.22 -0.04 2.09 2.06 1l3xA16 GLU 43 HB3 -0.03 -0.01 -0.09 -0.04 1.99 1.82 1l3xA16 GLU 43 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 1l3xA16 GLU 43 HG3 -0.02 -0.05 0.11 -0.04 2.34 2.35 1l3xA16 GLY 44 H -0.06 0.34 -0.19 -0.55 8.43 7.97 1l3xA16 GLY 44 HA2 -0.17 -0.27 0.17 -0.51 4.01 3.22 1l3xA16 GLY 44 HA3 -0.18 0.22 0.44 -0.51 4.01 3.98 1l3xA16 THR 45 H -0.12 0.01 0.26 -0.55 8.28 7.87 1l3xA16 THR 45 HA -0.18 0.36 0.73 -0.75 4.39 4.55 1l3xA16 THR 45 HB -0.04 -0.24 0.24 -0.04 4.32 4.24 1l3xA16 THR 45 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 1l3xA16 ILE 46 H -0.05 -0.05 0.03 -0.55 8.25 7.63 1l3xA16 ILE 46 HA 0.01 0.22 0.62 -0.75 4.18 4.28 1l3xA16 ILE 46 HB -0.04 0.00 -0.28 -0.04 1.89 1.53 1l3xA16 ILE 46 HG12 0.02 -0.04 0.17 -0.04 1.49 1.60 1l3xA16 ILE 46 HG13 0.07 -0.02 0.29 -0.04 1.21 1.51 1l3xA16 ILE 46 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 1l3xA16 ILE 46 HD13 -0.06 -0.02 0.15 -0.04 0.88 0.91 1l3xA16 CYS 47 H 0.02 0.13 -0.88 -0.55 8.50 7.22 1l3xA16 CYS 47 HA 0.05 0.19 0.45 -0.75 4.58 4.51 1l3xA16 CYS 47 HB2 -0.01 0.01 -0.15 -0.04 2.97 2.78 1l3xA16 CYS 47 HB3 0.04 -0.08 -0.11 -0.04 2.97 2.77 1l3xA16 ARG 48 H 0.04 0.21 -0.47 -0.55 8.46 7.69 1l3xA16 ARG 48 HA 0.03 -0.24 -0.07 -0.75 4.34 3.31 1l3xA16 ARG 48 HB2 0.01 -0.10 0.11 -0.04 1.90 1.88 1l3xA16 ARG 48 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 1l3xA16 ARG 48 HG2 0.03 -0.13 0.15 -0.04 1.67 1.68 1l3xA16 ARG 48 HG3 0.01 0.44 0.28 -0.04 1.67 2.36 1l3xA16 ARG 48 HD2 -0.03 -0.03 0.16 -0.04 3.22 3.28 1l3xA16 ARG 48 HD3 -0.04 -0.17 0.24 -0.04 3.22 3.22 1l3xA16 ARG 49 H 0.03 0.19 -0.03 -0.55 8.46 8.11 1l3xA16 ARG 49 HA 0.03 0.22 0.87 -0.75 4.34 4.70 1l3xA16 ARG 49 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 1l3xA16 ARG 49 HB3 0.03 0.02 0.15 -0.04 1.80 1.95 1l3xA16 ARG 49 HG2 0.05 0.02 -0.02 -0.04 1.67 1.68 1l3xA16 ARG 49 HG3 0.06 -0.08 -0.19 -0.04 1.67 1.42 1l3xA16 ARG 49 HD2 0.10 0.01 -0.00 -0.04 3.22 3.28 1l3xA16 ARG 49 HD3 0.09 0.09 0.10 -0.04 3.22 3.46 1l3xA16 ALA 50 H 0.00 -0.06 -0.17 -0.55 8.40 7.63 1l3xA16 ALA 50 HA 0.01 0.31 0.79 -0.75 4.34 4.69 1l3xA16 ALA 50 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1l3xA16 ARG 51 H -0.00 0.11 0.06 -0.55 8.46 8.07 1l3xA16 ARG 51 HA -0.00 0.24 0.57 -0.75 4.34 4.39 1l3xA16 ARG 51 HB2 0.00 0.08 0.09 -0.04 1.90 2.03 1l3xA16 ARG 51 HB3 -0.00 -0.05 0.18 -0.04 1.80 1.88 1l3xA16 ARG 51 HG2 -0.00 -0.04 0.19 -0.04 1.67 1.78 1l3xA16 ARG 51 HG3 -0.00 0.05 0.10 -0.04 1.67 1.78 1l3xA16 ARG 51 HD2 0.00 0.03 0.04 -0.04 3.22 3.24 1l3xA16 ARG 51 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1l3xA16 GLY 52 H -0.01 0.32 -0.80 -0.55 8.43 7.39 1l3xA16 GLY 52 HA2 -0.03 0.09 0.29 -0.51 4.01 3.85 1l3xA16 GLY 52 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 1l3xA16 ASP 53 H -0.01 0.69 0.54 -0.55 8.40 9.07 1l3xA16 ASP 53 HA -0.01 0.10 0.45 -0.75 4.63 4.41 1l3xA16 ASP 53 HB2 -0.00 0.05 0.21 -0.04 2.71 2.92 1l3xA16 ASP 53 HB3 0.00 -0.02 -0.03 -0.04 2.70 2.62 1l3xA16 ASP 54 H -0.02 0.00 -0.59 -0.55 8.40 7.25 1l3xA16 ASP 54 HA 0.01 0.13 0.42 -0.75 4.63 4.43 1l3xA16 ASP 54 HB2 -0.01 -0.35 0.09 -0.04 2.71 2.41 1l3xA16 ASP 54 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 1l3xA16 LEU 55 H -0.03 -0.18 -0.07 -0.55 8.37 7.55 1l3xA16 LEU 55 HA -0.09 0.31 0.78 -0.75 4.35 4.59 1l3xA16 LEU 55 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 1l3xA16 LEU 55 HB3 0.05 0.03 0.20 -0.04 1.64 1.87 1l3xA16 LEU 55 HG 0.04 0.06 -0.01 -0.04 1.64 1.70 1l3xA16 LEU 55 HD13 0.05 0.01 -0.33 -0.04 0.93 0.62 1l3xA16 LEU 55 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1l3xA16 ASP 56 H -0.05 0.23 0.18 -0.55 8.40 8.21 1l3xA16 ASP 56 HA -0.07 0.09 0.55 -0.75 4.63 4.46 1l3xA16 ASP 56 HB2 -0.08 -0.07 0.03 -0.04 2.71 2.55 1l3xA16 ASP 56 HB3 -0.04 0.02 0.24 -0.04 2.70 2.88 1l3xA16 ASP 57 H 0.09 0.38 0.21 -0.55 8.40 8.53 1l3xA16 ASP 57 HA 0.23 0.01 0.37 -0.75 4.63 4.49 1l3xA16 ASP 57 HB2 0.09 -0.03 -0.56 -0.04 2.71 2.17 1l3xA16 ASP 57 HB3 0.07 -0.12 -0.59 -0.04 2.70 2.02 1l3xA16 TYR 58 H -0.60 0.25 0.13 -0.55 8.29 7.52 1l3xA16 TYR 58 HA -0.26 0.30 0.68 -0.75 4.56 4.53 1l3xA16 TYR 58 HB2 -2.03 0.06 0.02 -0.04 3.06 1.06 1l3xA16 TYR 58 HB3 -0.53 -0.09 -0.04 -0.04 2.98 2.27 1l3xA16 TYR 58 HD2 -0.15 -0.04 -0.38 -0.04 7.15 6.54 1l3xA16 TYR 58 HE2 0.03 0.03 -0.06 -0.04 6.85 6.81 1l3xA16 CYS 59 H -0.15 0.17 0.03 -0.55 8.50 8.00 1l3xA16 CYS 59 HA -0.05 0.34 0.98 -0.75 4.58 5.09 1l3xA16 CYS 59 HB2 -0.04 -0.18 0.35 -0.04 2.97 3.07 1l3xA16 CYS 59 HB3 0.02 0.02 0.14 -0.04 2.97 3.11 1l3xA16 ASN 60 H -0.03 0.28 0.02 -0.55 8.53 8.25 1l3xA16 ASN 60 HA -0.01 0.15 0.72 -0.75 4.76 4.87 1l3xA16 ASN 60 HB2 0.05 -0.04 0.12 -0.04 2.88 2.97 1l3xA16 ASN 60 HB3 0.04 0.18 0.01 -0.04 2.79 2.97 1l3xA16 ASN 60 HD21 0.07 0.10 -0.12 -0.04 7.03 7.04 1l3xA16 ASN 60 HD22 0.07 0.07 -0.06 -0.04 7.74 7.77 1l3xA16 GLY 61 H 0.02 0.13 0.06 -0.55 8.43 8.09 1l3xA16 GLY 61 HA2 -0.02 0.29 0.71 -0.51 4.01 4.48 1l3xA16 GLY 61 HA3 -0.00 0.07 0.37 -0.51 4.01 3.93 1l3xA16 ILE 62 H -0.06 0.14 -0.95 -0.55 8.25 6.82 1l3xA16 ILE 62 HA -0.14 0.22 0.43 -0.75 4.18 3.94 1l3xA16 ILE 62 HB -0.20 0.10 0.32 -0.04 1.89 2.07 1l3xA16 ILE 62 HG12 0.02 0.02 0.08 -0.04 1.49 1.57 1l3xA16 ILE 62 HG13 -0.03 -0.40 -0.17 -0.04 1.21 0.57 1l3xA16 ILE 62 HG23 -0.03 -0.15 0.22 -0.04 0.93 0.92 1l3xA16 ILE 62 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.60 1l3xA16 SER 63 H -0.19 0.38 -0.31 -0.55 8.46 7.79 1l3xA16 SER 63 HA -0.48 0.10 0.39 -0.75 4.49 3.75 1l3xA16 SER 63 HB2 -0.09 0.05 0.13 -0.04 3.95 4.00 1l3xA16 SER 63 HB3 -0.08 0.02 0.02 -0.04 3.93 3.84 1l3xA16 ALA 64 H -1.81 0.89 0.16 -0.55 8.40 7.10 1l3xA16 ALA 64 HA -0.51 0.16 0.46 -0.75 4.34 3.69 1l3xA16 ALA 64 HB3 0.09 0.03 0.23 -0.04 1.41 1.72 1l3xA16 GLY 65 H -0.36 -0.03 -0.52 -0.55 8.43 6.97 1l3xA16 GLY 65 HA2 -0.06 0.19 0.67 -0.51 4.01 4.30 1l3xA16 GLY 65 HA3 -0.08 0.08 0.16 -0.51 4.01 3.66 1l3xA16 CYS 66 H -0.01 0.23 0.14 -0.55 8.50 8.31 1l3xA16 CYS 66 HA 0.02 0.11 1.01 -0.75 4.58 4.97 1l3xA16 CYS 66 HB2 0.05 0.02 0.13 -0.04 2.97 3.13 1l3xA16 CYS 66 HB3 0.12 -0.01 0.03 -0.04 2.97 3.07 1l3xA16 PRO 67 HA 0.07 0.10 0.28 -0.51 4.44 4.38 1l3xA16 PRO 67 HB2 0.30 -0.06 0.10 -0.04 2.28 2.58 1l3xA16 PRO 67 HB3 0.17 -0.05 0.15 -0.04 2.02 2.24 1l3xA16 PRO 67 HG2 0.60 0.13 0.06 -0.04 2.03 2.77 1l3xA16 PRO 67 HG3 0.16 -0.13 0.04 -0.04 2.03 2.05 1l3xA16 PRO 67 HD2 0.08 0.23 0.33 -0.04 3.68 4.29 1l3xA16 PRO 67 HD3 0.04 -0.10 0.09 -0.04 3.65 3.63 1l3xA16 ARG 68 H 0.06 0.10 0.14 -0.55 8.46 8.20 1l3xA16 ARG 68 HA 0.00 0.27 0.85 -0.75 4.34 4.71 1l3xA16 ARG 68 HB2 0.00 -0.04 0.10 -0.04 1.90 1.93 1l3xA16 ARG 68 HB3 -0.01 0.02 0.20 -0.04 1.80 1.97 1l3xA16 ARG 68 HG2 0.00 0.12 -0.04 -0.04 1.67 1.71 1l3xA16 ARG 68 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.55 1l3xA16 ARG 68 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1l3xA16 ARG 68 HD3 -0.00 0.02 0.02 -0.04 3.22 3.21 1l3xA16 ASN 69 H -0.01 0.00 -0.21 -0.55 8.53 7.77 1l3xA16 ASN 69 HA -0.20 0.27 0.94 -0.75 4.76 5.01 1l3xA16 ASN 69 HB2 -0.10 -0.12 0.03 -0.04 2.88 2.65 1l3xA16 ASN 69 HB3 -0.25 0.15 0.02 -0.04 2.79 2.67 1l3xA16 ASN 69 HD21 0.07 -0.07 -0.02 -0.04 7.03 6.97 1l3xA16 ASN 69 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 1l3xA16 PRO 70 HA -0.44 0.01 0.38 -0.51 4.44 3.89 1l3xA16 PRO 70 HB2 -0.20 0.06 -0.14 -0.04 2.28 1.97 1l3xA16 PRO 70 HB3 -0.18 0.02 0.02 -0.04 2.02 1.85 1l3xA16 PRO 70 HG2 -0.21 0.06 0.01 -0.04 2.03 1.85 1l3xA16 PRO 70 HG3 -0.14 0.06 0.03 -0.04 2.03 1.94 1l3xA16 PRO 70 HD2 -0.24 0.09 0.21 -0.04 3.68 3.70 1l3xA16 PRO 70 HD3 -0.19 0.20 0.16 -0.04 3.65 3.78 1l3xA16 PHE 71 H -0.18 -0.00 0.01 -0.55 8.34 7.62 1l3xA16 PHE 71 HA -0.23 0.25 0.71 -0.75 4.62 4.60 1l3xA16 PHE 71 HB2 -0.34 -0.22 0.05 -0.04 3.15 2.60 1l3xA16 PHE 71 HB3 -1.02 0.09 -0.03 -0.04 3.06 2.06 1l3xA16 PHE 71 HD2 -0.12 0.00 -0.00 -0.04 7.28 7.12 1l3xA16 PHE 71 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 1l3xA16 PHE 71 HZ 0.03 -0.18 -0.02 -0.04 7.32 7.10 1l3xA16 HIS 72 H 0.17 -0.01 0.04 -0.55 8.41 8.06 1l3xA16 HIS 72 HA -0.02 0.25 0.66 -0.75 4.63 4.76 1l3xA16 HIS 72 HB2 0.02 -0.06 -0.02 -0.04 3.26 3.16 1l3xA16 HIS 72 HB3 0.03 -0.14 0.08 -0.04 3.20 3.13 1l3xA16 HIS 72 HD2 0.05 0.00 -0.05 -0.04 6.97 6.93 1l3xA16 HIS 72 HE1 0.02 0.11 -0.04 -0.04 7.75 7.80 1l3xA16 ALA 73 H 0.17 0.14 0.01 -0.55 8.40 8.17 1l3xA16 ALA 73 HA -0.00 0.15 0.14 -0.75 4.34 3.86 1l3xA16 ALA 73 HB3 0.05 0.12 -0.04 -0.04 1.41 1.49