============================================================================= 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 3.029 -5.851 1.345 -99.200 -91.000 TYR 58 0.840 -9.852 0.604 5.773 -99.200 -91.000 PHE 71 1.000 -11.520 -3.707 3.203 -99.200 -91.000 HIS 72 0.900 -13.171 4.136 -3.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3xA1 GLU 1 HA -0.01 -0.10 0.17 -0.75 4.29 3.60 1l3xA1 GLU 1 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.01 1l3xA1 GLU 1 HB3 -0.00 0.06 -0.08 -0.04 1.99 1.92 1l3xA1 GLU 1 HG2 -0.01 0.09 -0.24 -0.04 2.34 2.14 1l3xA1 GLU 1 HG3 -0.01 -0.17 -0.03 -0.04 2.34 2.08 1l3xA1 ALA 2 H -0.01 0.07 0.06 -0.55 8.40 7.97 1l3xA1 ALA 2 HA -0.00 0.23 0.95 -0.75 4.34 4.77 1l3xA1 ALA 2 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 1l3xA1 GLY 3 H -0.03 0.20 0.29 -0.55 8.43 8.34 1l3xA1 GLY 3 HA2 -0.03 0.20 0.98 -0.51 4.01 4.65 1l3xA1 GLY 3 HA3 -0.07 0.00 0.40 -0.51 4.01 3.84 1l3xA1 GLU 4 H -0.05 0.13 0.24 -0.55 8.60 8.38 1l3xA1 GLU 4 HA -0.03 0.24 0.86 -0.75 4.29 4.60 1l3xA1 GLU 4 HB2 -0.05 0.01 -0.31 -0.04 2.09 1.70 1l3xA1 GLU 4 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.88 1l3xA1 GLU 4 HG2 -0.05 0.06 -0.08 -0.04 2.34 2.22 1l3xA1 GLU 4 HG3 -0.08 0.06 -0.16 -0.04 2.34 2.11 1l3xA1 GLU 5 H -0.02 0.16 0.11 -0.55 8.60 8.30 1l3xA1 GLU 5 HA -0.01 0.07 0.47 -0.75 4.29 4.07 1l3xA1 GLU 5 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.19 1l3xA1 GLU 5 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1l3xA1 GLU 5 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 1l3xA1 GLU 5 HG3 -0.02 -0.01 0.13 -0.04 2.34 2.40 1l3xA1 CYS 6 H -0.01 0.24 0.13 -0.55 8.50 8.30 1l3xA1 CYS 6 HA -0.01 -0.01 0.40 -0.75 4.58 4.20 1l3xA1 CYS 6 HB2 -0.02 0.30 0.47 -0.04 2.97 3.68 1l3xA1 CYS 6 HB3 -0.02 -0.20 -0.25 -0.04 2.97 2.46 1l3xA1 ASP 7 H -0.01 0.16 0.15 -0.55 8.40 8.16 1l3xA1 ASP 7 HA -0.01 0.27 0.54 -0.75 4.63 4.68 1l3xA1 ASP 7 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 1l3xA1 ASP 7 HB3 -0.01 0.10 0.09 -0.04 2.70 2.84 1l3xA1 CYS 8 H -0.01 0.04 -0.14 -0.55 8.50 7.84 1l3xA1 CYS 8 HA -0.00 0.18 0.45 -0.75 4.58 4.45 1l3xA1 CYS 8 HB2 -0.01 -0.11 -0.47 -0.04 2.97 2.34 1l3xA1 CYS 8 HB3 -0.00 -0.10 0.13 -0.04 2.97 2.96 1l3xA1 GLY 9 H -0.01 0.26 -1.01 -0.55 8.43 7.13 1l3xA1 GLY 9 HA2 0.00 0.05 0.58 -0.51 4.01 4.12 1l3xA1 GLY 9 HA3 -0.01 -0.12 0.23 -0.51 4.01 3.61 1l3xA1 SER 10 H 0.01 0.44 0.11 -0.55 8.46 8.47 1l3xA1 SER 10 HA -0.00 0.28 0.73 -0.75 4.49 4.74 1l3xA1 SER 10 HB2 0.00 -0.06 -0.14 -0.04 3.95 3.71 1l3xA1 SER 10 HB3 -0.00 0.04 -0.22 -0.04 3.93 3.71 1l3xA1 PRO 11 HA 0.01 -0.02 0.12 -0.51 4.44 4.04 1l3xA1 PRO 11 HB2 -0.01 -0.00 0.13 -0.04 2.28 2.36 1l3xA1 PRO 11 HB3 -0.01 0.09 0.07 -0.04 2.02 2.12 1l3xA1 PRO 11 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.00 1l3xA1 PRO 11 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.01 1l3xA1 PRO 11 HD2 -0.01 0.01 0.04 -0.04 3.68 3.68 1l3xA1 PRO 11 HD3 -0.01 0.35 0.05 -0.04 3.65 4.01 1l3xA1 GLY 12 H 0.03 0.22 0.13 -0.55 8.43 8.26 1l3xA1 GLY 12 HA2 0.02 -0.00 0.27 -0.51 4.01 3.79 1l3xA1 GLY 12 HA3 0.01 0.22 0.81 -0.51 4.01 4.54 1l3xA1 ASN 13 H 0.02 0.97 -0.04 -0.55 8.53 8.92 1l3xA1 ASN 13 HA 0.01 0.10 0.82 -0.75 4.76 4.95 1l3xA1 ASN 13 HB2 0.01 0.04 0.14 -0.04 2.88 3.02 1l3xA1 ASN 13 HB3 0.01 -0.13 0.04 -0.04 2.79 2.67 1l3xA1 ASN 13 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 1l3xA1 ASN 13 HD22 0.00 0.04 -0.15 -0.04 7.74 7.59 1l3xA1 PRO 14 HA 0.05 0.09 0.57 -0.51 4.44 4.64 1l3xA1 PRO 14 HB2 0.01 0.16 0.29 -0.04 2.28 2.70 1l3xA1 PRO 14 HB3 0.04 -0.12 0.28 -0.04 2.02 2.18 1l3xA1 PRO 14 HG2 0.03 0.06 0.11 -0.04 2.03 2.18 1l3xA1 PRO 14 HG3 0.06 -0.07 0.19 -0.04 2.03 2.17 1l3xA1 PRO 14 HD2 0.03 0.56 -0.52 -0.04 3.68 3.71 1l3xA1 PRO 14 HD3 0.06 0.04 -0.04 -0.04 3.65 3.67 1l3xA1 CYS 15 H 0.01 0.25 0.29 -0.55 8.50 8.51 1l3xA1 CYS 15 HA -0.00 -0.00 -0.26 -0.75 4.58 3.56 1l3xA1 CYS 15 HB2 -0.01 0.02 0.11 -0.04 2.97 3.05 1l3xA1 CYS 15 HB3 -0.02 -0.08 0.10 -0.04 2.97 2.92 1l3xA1 CYS 16 H -0.00 0.43 -0.47 -0.55 8.50 7.91 1l3xA1 CYS 16 HA -0.00 -0.12 0.38 -0.75 4.58 4.08 1l3xA1 CYS 16 HB2 -0.01 0.18 0.61 -0.04 2.97 3.71 1l3xA1 CYS 16 HB3 -0.01 -0.08 0.13 -0.04 2.97 2.97 1l3xA1 ASP 17 H -0.00 -0.01 0.15 -0.55 8.40 7.99 1l3xA1 ASP 17 HA -0.00 0.10 0.40 -0.75 4.63 4.38 1l3xA1 ASP 17 HB2 0.00 -0.13 -0.26 -0.04 2.71 2.28 1l3xA1 ASP 17 HB3 0.00 0.08 -0.10 -0.04 2.70 2.64 1l3xA1 ALA 18 H -0.00 0.02 0.14 -0.55 8.40 8.01 1l3xA1 ALA 18 HA -0.00 0.06 0.31 -0.75 4.34 3.96 1l3xA1 ALA 18 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1l3xA1 ALA 19 H 0.00 -0.18 -1.02 -0.55 8.40 6.66 1l3xA1 ALA 19 HA 0.00 0.06 0.43 -0.75 4.34 4.08 1l3xA1 ALA 19 HB3 0.00 0.02 -0.07 -0.04 1.41 1.33 1l3xA1 THR 20 H 0.00 0.35 0.06 -0.55 8.28 8.15 1l3xA1 THR 20 HA 0.01 0.09 0.43 -0.75 4.39 4.16 1l3xA1 THR 20 HB 0.01 0.05 -0.15 -0.04 4.32 4.19 1l3xA1 THR 20 HG23 0.01 0.08 0.12 -0.04 1.22 1.38 1l3xA1 CYS 21 H 0.01 0.23 0.10 -0.55 8.50 8.30 1l3xA1 CYS 21 HA 0.02 -0.03 0.43 -0.75 4.58 4.24 1l3xA1 CYS 21 HB2 0.03 0.10 0.13 -0.04 2.97 3.18 1l3xA1 CYS 21 HB3 0.04 -0.14 -0.15 -0.04 2.97 2.68 1l3xA1 LYS 22 H 0.00 0.09 0.46 -0.55 8.42 8.42 1l3xA1 LYS 22 HA -0.00 -0.01 0.46 -0.75 4.32 4.02 1l3xA1 LYS 22 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.97 1l3xA1 LYS 22 HB3 0.00 0.11 -0.32 -0.04 1.79 1.54 1l3xA1 LYS 22 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1l3xA1 LYS 22 HG3 -0.00 -0.03 -0.04 -0.04 1.46 1.34 1l3xA1 LYS 22 HD2 -0.00 -0.05 0.07 -0.04 1.69 1.66 1l3xA1 LYS 22 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.68 1l3xA1 LYS 22 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1l3xA1 LYS 22 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1l3xA1 LEU 23 H -0.01 0.02 0.23 -0.55 8.37 8.06 1l3xA1 LEU 23 HA -0.01 0.09 0.52 -0.75 4.35 4.20 1l3xA1 LEU 23 HB2 -0.02 -0.07 0.04 -0.04 1.64 1.55 1l3xA1 LEU 23 HB3 -0.01 0.47 0.06 -0.04 1.64 2.11 1l3xA1 LEU 23 HG -0.03 -0.26 -0.06 -0.04 1.64 1.25 1l3xA1 LEU 23 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.80 1l3xA1 LEU 23 HD23 -0.03 -0.03 0.12 -0.04 0.89 0.91 1l3xA1 ARG 24 H -0.01 0.16 0.18 -0.55 8.46 8.24 1l3xA1 ARG 24 HA -0.02 0.13 0.35 -0.75 4.34 4.06 1l3xA1 ARG 24 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 1l3xA1 ARG 24 HB3 -0.01 0.04 0.11 -0.04 1.80 1.90 1l3xA1 ARG 24 HG2 -0.01 0.07 0.06 -0.04 1.67 1.75 1l3xA1 ARG 24 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.68 1l3xA1 ARG 24 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1l3xA1 ARG 24 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1l3xA1 GLN 25 H -0.02 -0.13 -0.63 -0.55 8.47 7.14 1l3xA1 GLN 25 HA -0.03 0.16 0.55 -0.75 4.36 4.30 1l3xA1 GLN 25 HB2 -0.02 -0.06 0.08 -0.04 2.15 2.11 1l3xA1 GLN 25 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 1l3xA1 GLN 25 HG2 -0.02 0.00 -0.06 -0.04 2.40 2.28 1l3xA1 GLN 25 HG3 -0.02 -0.01 -0.00 -0.04 2.39 2.32 1l3xA1 GLN 25 HE21 -0.02 0.06 -0.00 -0.04 6.97 6.96 1l3xA1 GLN 25 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1l3xA1 GLY 26 H -0.04 0.03 -0.07 -0.55 8.43 7.80 1l3xA1 GLY 26 HA2 -0.08 -0.05 0.28 -0.51 4.01 3.65 1l3xA1 GLY 26 HA3 -0.08 0.31 0.76 -0.51 4.01 4.50 1l3xA1 ALA 27 H -0.07 0.13 0.01 -0.55 8.40 7.92 1l3xA1 ALA 27 HA -0.06 0.14 0.27 -0.75 4.34 3.94 1l3xA1 ALA 27 HB3 -0.02 0.04 -0.23 -0.04 1.41 1.16 1l3xA1 GLN 28 H -0.17 0.63 -0.76 -0.55 8.47 7.63 1l3xA1 GLN 28 HA -0.64 0.30 0.31 -0.75 4.36 3.58 1l3xA1 GLN 28 HB2 -0.15 -0.05 -0.02 -0.04 2.15 1.89 1l3xA1 GLN 28 HB3 -0.33 -0.11 -0.81 -0.04 2.02 0.73 1l3xA1 GLN 28 HG2 -0.21 0.13 -0.21 -0.04 2.40 2.07 1l3xA1 GLN 28 HG3 -0.29 -0.35 -0.57 -0.04 2.39 1.14 1l3xA1 GLN 28 HE21 -0.10 0.18 0.10 -0.04 6.97 7.11 1l3xA1 GLN 28 HE22 -0.07 -0.05 0.04 -0.04 7.69 7.57 1l3xA1 CYS 29 H 0.06 0.23 0.38 -0.55 8.50 8.63 1l3xA1 CYS 29 HA 0.10 0.04 0.27 -0.75 4.58 4.24 1l3xA1 CYS 29 HB2 0.03 0.15 -0.09 -0.04 2.97 3.03 1l3xA1 CYS 29 HB3 0.01 -0.05 0.24 -0.04 2.97 3.13 1l3xA1 ALA 30 H 0.01 0.22 -0.22 -0.55 8.40 7.86 1l3xA1 ALA 30 HA -0.03 0.21 0.42 -0.75 4.34 4.19 1l3xA1 ALA 30 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1l3xA1 GLU 31 H -0.02 0.16 -0.05 -0.55 8.60 8.14 1l3xA1 GLU 31 HA -0.04 -0.24 0.37 -0.75 4.29 3.63 1l3xA1 GLU 31 HB2 -0.02 0.01 -0.12 -0.04 2.09 1.92 1l3xA1 GLU 31 HB3 -0.02 -0.12 0.16 -0.04 1.99 1.97 1l3xA1 GLU 31 HG2 -0.02 -0.27 0.22 -0.04 2.34 2.23 1l3xA1 GLU 31 HG3 -0.02 -0.04 0.21 -0.04 2.34 2.45 1l3xA1 GLY 32 H -0.01 -0.09 -0.77 -0.55 8.43 7.01 1l3xA1 GLY 32 HA2 -0.02 0.08 0.49 -0.51 4.01 4.04 1l3xA1 GLY 32 HA3 -0.01 0.26 -0.33 -0.51 4.01 3.42 1l3xA1 LEU 33 H -0.00 0.24 -0.26 -0.55 8.37 7.80 1l3xA1 LEU 33 HA 0.09 -0.02 0.33 -0.75 4.35 3.99 1l3xA1 LEU 33 HB2 -0.00 0.21 -0.06 -0.04 1.64 1.75 1l3xA1 LEU 33 HB3 0.01 -0.07 -0.16 -0.04 1.64 1.38 1l3xA1 LEU 33 HG -0.06 0.34 0.08 -0.04 1.64 1.97 1l3xA1 LEU 33 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.63 1l3xA1 LEU 33 HD23 0.02 -0.02 0.12 -0.04 0.89 0.96 1l3xA1 CYS 34 H 0.37 0.15 0.25 -0.55 8.50 8.71 1l3xA1 CYS 34 HA 0.13 0.11 0.97 -0.75 4.58 5.03 1l3xA1 CYS 34 HB2 0.06 -0.05 0.18 -0.04 2.97 3.11 1l3xA1 CYS 34 HB3 0.24 -0.05 0.18 -0.04 2.97 3.31 1l3xA1 CYS 35 H 0.14 -0.07 0.27 -0.55 8.50 8.29 1l3xA1 CYS 35 HA 0.15 0.33 0.98 -0.75 4.58 5.28 1l3xA1 CYS 35 HB2 0.03 0.16 0.11 -0.04 2.97 3.22 1l3xA1 CYS 35 HB3 0.05 -0.12 -0.02 -0.04 2.97 2.84 1l3xA1 ASP 36 H 0.11 -0.20 0.20 -0.55 8.40 7.96 1l3xA1 ASP 36 HA 0.05 0.33 0.66 -0.75 4.63 4.92 1l3xA1 ASP 36 HB2 0.02 -0.12 0.05 -0.04 2.71 2.61 1l3xA1 ASP 36 HB3 -0.00 -0.07 0.07 -0.04 2.70 2.65 1l3xA1 GLN 37 H 0.01 0.24 0.08 -0.55 8.47 8.26 1l3xA1 GLN 37 HA 0.03 0.10 0.25 -0.75 4.36 3.99 1l3xA1 GLN 37 HB2 -0.02 0.03 -0.08 -0.04 2.15 2.05 1l3xA1 GLN 37 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1l3xA1 GLN 37 HG2 0.00 -0.02 0.10 -0.04 2.40 2.45 1l3xA1 GLN 37 HG3 0.00 0.04 0.02 -0.04 2.39 2.41 1l3xA1 GLN 37 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 1l3xA1 GLN 37 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1l3xA1 CYS 38 H -0.06 -0.15 -0.94 -0.55 8.50 6.80 1l3xA1 CYS 38 HA -0.13 0.05 0.21 -0.75 4.58 3.96 1l3xA1 CYS 38 HB2 -0.19 -0.28 -0.36 -0.04 2.97 2.10 1l3xA1 CYS 38 HB3 -0.13 -0.14 -0.09 -0.04 2.97 2.57 1l3xA1 ARG 39 H -0.56 0.15 -0.51 -0.55 8.46 6.99 1l3xA1 ARG 39 HA -0.16 0.02 0.23 -0.75 4.34 3.67 1l3xA1 ARG 39 HB2 -0.13 0.18 0.02 -0.04 1.90 1.93 1l3xA1 ARG 39 HB3 -0.19 -0.02 0.26 -0.04 1.80 1.81 1l3xA1 ARG 39 HG2 -0.03 0.01 0.06 -0.04 1.67 1.67 1l3xA1 ARG 39 HG3 0.01 -0.05 0.12 -0.04 1.67 1.72 1l3xA1 ARG 39 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 1l3xA1 ARG 39 HD3 -0.04 0.03 0.02 -0.04 3.22 3.19 1l3xA1 PHE 40 H 0.02 0.28 0.07 -0.55 8.34 8.15 1l3xA1 PHE 40 HA -0.01 0.06 0.45 -0.75 4.62 4.36 1l3xA1 PHE 40 HB2 -0.01 -0.10 -0.36 -0.04 3.15 2.65 1l3xA1 PHE 40 HB3 -0.01 -0.12 -0.03 -0.04 3.06 2.85 1l3xA1 PHE 40 HD2 -0.01 -0.08 -0.09 -0.04 7.28 7.06 1l3xA1 PHE 40 HE2 -0.01 -0.09 -0.12 -0.04 7.38 7.12 1l3xA1 PHE 40 HZ -0.01 -0.08 -0.58 -0.04 7.32 6.61 1l3xA1 MET 41 H 0.09 0.18 -0.04 -0.55 8.47 8.15 1l3xA1 MET 41 HA 0.03 0.13 0.33 -0.75 4.52 4.25 1l3xA1 MET 41 HB2 0.04 -0.01 0.18 -0.04 2.15 2.31 1l3xA1 MET 41 HB3 0.03 -0.22 0.19 -0.04 2.03 1.99 1l3xA1 MET 41 HG2 0.00 0.07 0.06 -0.04 2.63 2.72 1l3xA1 MET 41 HG3 0.01 0.02 0.04 -0.04 2.56 2.59 1l3xA1 MET 41 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1l3xA1 LYS 42 H 0.05 0.14 -0.07 -0.55 8.42 7.98 1l3xA1 LYS 42 HA 0.05 -0.29 0.17 -0.75 4.32 3.49 1l3xA1 LYS 42 HB2 0.04 0.20 0.07 -0.04 1.87 2.13 1l3xA1 LYS 42 HB3 0.04 -0.05 0.11 -0.04 1.79 1.84 1l3xA1 LYS 42 HG2 0.06 0.29 -0.08 -0.04 1.46 1.69 1l3xA1 LYS 42 HG3 0.04 0.02 0.11 -0.04 1.46 1.58 1l3xA1 LYS 42 HD2 0.03 0.03 0.10 -0.04 1.69 1.81 1l3xA1 LYS 42 HD3 0.04 -0.36 0.05 -0.04 1.68 1.36 1l3xA1 LYS 42 HE2 0.03 -0.08 -0.09 -0.04 2.99 2.80 1l3xA1 LYS 42 HE3 0.06 0.11 -0.15 -0.04 2.99 2.97 1l3xA1 GLU 43 H 0.03 0.07 0.04 -0.55 8.60 8.19 1l3xA1 GLU 43 HA 0.05 0.14 1.02 -0.75 4.29 4.74 1l3xA1 GLU 43 HB2 0.04 0.04 -0.02 -0.04 2.09 2.10 1l3xA1 GLU 43 HB3 0.03 -0.02 0.04 -0.04 1.99 2.01 1l3xA1 GLU 43 HG2 0.05 0.09 -0.44 -0.04 2.34 1.99 1l3xA1 GLU 43 HG3 0.05 -0.03 0.00 -0.04 2.34 2.32 1l3xA1 GLY 44 H 0.06 0.08 0.12 -0.55 8.43 8.14 1l3xA1 GLY 44 HA2 -0.04 -0.15 0.14 -0.51 4.01 3.45 1l3xA1 GLY 44 HA3 0.15 0.04 0.34 -0.51 4.01 4.03 1l3xA1 THR 45 H -0.05 -0.03 0.26 -0.55 8.28 7.91 1l3xA1 THR 45 HA -0.08 0.27 1.01 -0.75 4.39 4.83 1l3xA1 THR 45 HB -0.04 -0.25 0.29 -0.04 4.32 4.28 1l3xA1 THR 45 HG23 -0.04 0.05 0.07 -0.04 1.22 1.25 1l3xA1 ILE 46 H -0.11 0.05 0.11 -0.55 8.25 7.74 1l3xA1 ILE 46 HA -0.34 0.20 0.64 -0.75 4.18 3.92 1l3xA1 ILE 46 HB -0.13 0.06 -0.31 -0.04 1.89 1.46 1l3xA1 ILE 46 HG12 -0.15 -0.07 0.07 -0.04 1.49 1.29 1l3xA1 ILE 46 HG13 -0.34 -0.01 0.28 -0.04 1.21 1.09 1l3xA1 ILE 46 HG23 -0.07 -0.04 -0.30 -0.04 0.93 0.48 1l3xA1 ILE 46 HD13 -0.24 -0.04 -0.03 -0.04 0.88 0.52 1l3xA1 CYS 47 H -0.14 0.29 -0.72 -0.55 8.50 7.38 1l3xA1 CYS 47 HA -0.03 0.18 0.56 -0.75 4.58 4.54 1l3xA1 CYS 47 HB2 -0.03 -0.01 -0.07 -0.04 2.97 2.82 1l3xA1 CYS 47 HB3 -0.06 -0.03 -0.38 -0.04 2.97 2.46 1l3xA1 ARG 48 H -0.07 0.13 -0.36 -0.55 8.46 7.61 1l3xA1 ARG 48 HA -0.02 -0.23 0.29 -0.75 4.34 3.62 1l3xA1 ARG 48 HB2 -0.03 -0.14 0.15 -0.04 1.90 1.84 1l3xA1 ARG 48 HB3 -0.03 0.23 0.16 -0.04 1.80 2.12 1l3xA1 ARG 48 HG2 -0.08 -0.14 0.12 -0.04 1.67 1.53 1l3xA1 ARG 48 HG3 -0.06 0.30 0.11 -0.04 1.67 1.98 1l3xA1 ARG 48 HD2 -0.04 -0.13 0.27 -0.04 3.22 3.28 1l3xA1 ARG 48 HD3 -0.03 0.15 0.15 -0.04 3.22 3.45 1l3xA1 ARG 49 H -0.02 0.04 -0.17 -0.55 8.46 7.76 1l3xA1 ARG 49 HA -0.01 0.16 0.53 -0.75 4.34 4.26 1l3xA1 ARG 49 HB2 -0.04 -0.08 -0.01 -0.04 1.90 1.73 1l3xA1 ARG 49 HB3 -0.01 0.01 0.11 -0.04 1.80 1.87 1l3xA1 ARG 49 HG2 0.02 0.01 -0.13 -0.04 1.67 1.53 1l3xA1 ARG 49 HG3 0.02 0.19 0.13 -0.04 1.67 1.96 1l3xA1 ARG 49 HD2 0.02 0.04 -0.01 -0.04 3.22 3.23 1l3xA1 ARG 49 HD3 0.07 -0.04 0.01 -0.04 3.22 3.22 1l3xA1 ALA 50 H -0.05 0.11 -0.41 -0.55 8.40 7.51 1l3xA1 ALA 50 HA -0.03 0.08 0.35 -0.75 4.34 3.99 1l3xA1 ALA 50 HB3 -0.04 -0.01 -0.09 -0.04 1.41 1.22 1l3xA1 ARG 51 H -0.03 -0.03 0.05 -0.55 8.46 7.90 1l3xA1 ARG 51 HA -0.02 0.31 0.83 -0.75 4.34 4.70 1l3xA1 ARG 51 HB2 -0.01 -0.08 -0.02 -0.04 1.90 1.75 1l3xA1 ARG 51 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 1l3xA1 ARG 51 HG2 -0.01 0.09 0.09 -0.04 1.67 1.80 1l3xA1 ARG 51 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.50 1l3xA1 ARG 51 HD2 -0.01 0.06 -0.52 -0.04 3.22 2.71 1l3xA1 ARG 51 HD3 -0.01 -0.01 -0.20 -0.04 3.22 2.95 1l3xA1 GLY 52 H -0.01 0.09 0.13 -0.55 8.43 8.10 1l3xA1 GLY 52 HA2 -0.00 0.04 0.39 -0.51 4.01 3.92 1l3xA1 GLY 52 HA3 -0.01 -0.09 0.40 -0.51 4.01 3.81 1l3xA1 ASP 53 H 0.00 -0.03 0.27 -0.55 8.40 8.09 1l3xA1 ASP 53 HA 0.01 0.20 0.92 -0.75 4.63 5.01 1l3xA1 ASP 53 HB2 0.01 -0.07 0.11 -0.04 2.71 2.72 1l3xA1 ASP 53 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 1l3xA1 ASP 54 H -0.00 0.09 0.18 -0.55 8.40 8.12 1l3xA1 ASP 54 HA 0.05 0.13 0.45 -0.75 4.63 4.51 1l3xA1 ASP 54 HB2 0.04 -0.04 0.00 -0.04 2.71 2.67 1l3xA1 ASP 54 HB3 0.22 -0.09 0.15 -0.04 2.70 2.93 1l3xA1 LEU 55 H -0.37 0.06 0.02 -0.55 8.37 7.53 1l3xA1 LEU 55 HA -0.68 -0.05 0.38 -0.75 4.35 3.24 1l3xA1 LEU 55 HB2 -0.11 0.21 0.07 -0.04 1.64 1.77 1l3xA1 LEU 55 HB3 -0.13 -0.02 -0.11 -0.04 1.64 1.33 1l3xA1 LEU 55 HG -0.06 0.04 -0.16 -0.04 1.64 1.41 1l3xA1 LEU 55 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.72 1l3xA1 LEU 55 HD23 -0.04 0.04 -0.38 -0.04 0.89 0.47 1l3xA1 ASP 56 H -0.40 0.20 0.18 -0.55 8.40 7.83 1l3xA1 ASP 56 HA -0.04 0.12 0.58 -0.75 4.63 4.54 1l3xA1 ASP 56 HB2 0.21 -0.08 -0.02 -0.04 2.71 2.78 1l3xA1 ASP 56 HB3 0.06 0.01 0.21 -0.04 2.70 2.93 1l3xA1 ASP 57 H 0.08 0.33 0.19 -0.55 8.40 8.45 1l3xA1 ASP 57 HA 0.34 -0.02 0.30 -0.75 4.63 4.49 1l3xA1 ASP 57 HB2 0.07 -0.01 -0.59 -0.04 2.71 2.14 1l3xA1 ASP 57 HB3 0.10 0.06 0.02 -0.04 2.70 2.84 1l3xA1 TYR 58 H -0.31 0.28 0.12 -0.55 8.29 7.83 1l3xA1 TYR 58 HA -0.29 0.21 0.71 -0.75 4.56 4.44 1l3xA1 TYR 58 HB2 -2.45 0.05 -0.03 -0.04 3.06 0.58 1l3xA1 TYR 58 HB3 -0.66 -0.09 -0.13 -0.04 2.98 2.06 1l3xA1 TYR 58 HD2 -0.14 -0.15 -0.32 -0.04 7.15 6.50 1l3xA1 TYR 58 HE2 0.02 0.02 -0.06 -0.04 6.85 6.78 1l3xA1 CYS 59 H -0.16 0.11 -0.02 -0.55 8.50 7.88 1l3xA1 CYS 59 HA -0.05 0.24 0.50 -0.75 4.58 4.51 1l3xA1 CYS 59 HB2 -0.04 -0.13 0.27 -0.04 2.97 3.04 1l3xA1 CYS 59 HB3 0.02 -0.03 -0.12 -0.04 2.97 2.80 1l3xA1 ASN 60 H -0.00 0.35 0.05 -0.55 8.53 8.39 1l3xA1 ASN 60 HA 0.04 0.30 0.33 -0.75 4.76 4.68 1l3xA1 ASN 60 HB2 0.14 -0.02 -0.05 -0.04 2.88 2.91 1l3xA1 ASN 60 HB3 0.10 0.06 -0.01 -0.04 2.79 2.90 1l3xA1 ASN 60 HD21 0.12 -0.11 0.10 -0.04 7.03 7.09 1l3xA1 ASN 60 HD22 0.10 0.07 0.09 -0.04 7.74 7.97 1l3xA1 GLY 61 H 0.04 0.33 0.15 -0.55 8.43 8.41 1l3xA1 GLY 61 HA2 0.02 0.08 0.30 -0.51 4.01 3.91 1l3xA1 GLY 61 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 1l3xA1 ILE 62 H 0.01 -0.09 -0.91 -0.55 8.25 6.71 1l3xA1 ILE 62 HA -0.13 0.20 0.29 -0.75 4.18 3.78 1l3xA1 ILE 62 HB -0.17 0.03 0.07 -0.04 1.89 1.78 1l3xA1 ILE 62 HG12 0.05 0.03 -0.11 -0.04 1.49 1.42 1l3xA1 ILE 62 HG13 0.01 -0.15 -0.37 -0.04 1.21 0.66 1l3xA1 ILE 62 HG23 -0.04 0.16 -0.09 -0.04 0.93 0.91 1l3xA1 ILE 62 HD13 0.12 -0.00 -0.47 -0.04 0.88 0.48 1l3xA1 SER 63 H -0.12 0.42 -0.39 -0.55 8.46 7.83 1l3xA1 SER 63 HA 0.00 0.07 0.30 -0.75 4.49 4.11 1l3xA1 SER 63 HB2 0.04 0.05 0.06 -0.04 3.95 4.07 1l3xA1 SER 63 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.88 1l3xA1 ALA 64 H -2.34 0.87 -0.02 -0.55 8.40 6.36 1l3xA1 ALA 64 HA -1.43 0.12 0.36 -0.75 4.34 2.64 1l3xA1 ALA 64 HB3 -0.04 -0.04 -0.07 -0.04 1.41 1.22 1l3xA1 GLY 65 H -0.49 -0.15 -0.59 -0.55 8.43 6.66 1l3xA1 GLY 65 HA2 -0.13 0.25 0.74 -0.51 4.01 4.36 1l3xA1 GLY 65 HA3 -0.14 0.00 0.23 -0.51 4.01 3.60 1l3xA1 CYS 66 H -0.06 0.27 0.13 -0.55 8.50 8.30 1l3xA1 CYS 66 HA -0.02 -0.03 0.56 -0.75 4.58 4.34 1l3xA1 CYS 66 HB2 -0.00 -0.03 -0.08 -0.04 2.97 2.81 1l3xA1 CYS 66 HB3 0.05 0.03 0.00 -0.04 2.97 3.01 1l3xA1 PRO 67 HA 0.06 0.12 0.32 -0.51 4.44 4.43 1l3xA1 PRO 67 HB2 0.23 -0.28 0.19 -0.04 2.28 2.39 1l3xA1 PRO 67 HB3 0.15 0.02 0.09 -0.04 2.02 2.24 1l3xA1 PRO 67 HG2 0.42 0.05 0.03 -0.04 2.03 2.49 1l3xA1 PRO 67 HG3 0.20 -0.01 0.01 -0.04 2.03 2.18 1l3xA1 PRO 67 HD2 0.06 0.13 0.28 -0.04 3.68 4.10 1l3xA1 PRO 67 HD3 0.04 -0.08 0.26 -0.04 3.65 3.82 1l3xA1 ARG 68 H 0.07 0.05 0.15 -0.55 8.46 8.18 1l3xA1 ARG 68 HA 0.03 0.26 0.82 -0.75 4.34 4.70 1l3xA1 ARG 68 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 1l3xA1 ARG 68 HB3 -0.00 0.00 0.17 -0.04 1.80 1.92 1l3xA1 ARG 68 HG2 0.02 0.16 -0.01 -0.04 1.67 1.80 1l3xA1 ARG 68 HG3 0.01 -0.02 -0.14 -0.04 1.67 1.48 1l3xA1 ARG 68 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1l3xA1 ARG 68 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 1l3xA1 ASN 69 H 0.06 -0.05 0.05 -0.55 8.53 8.04 1l3xA1 ASN 69 HA -0.16 0.24 0.80 -0.75 4.76 4.89 1l3xA1 ASN 69 HB2 -0.59 -0.04 -0.04 -0.04 2.88 2.17 1l3xA1 ASN 69 HB3 -0.32 0.10 0.08 -0.04 2.79 2.61 1l3xA1 ASN 69 HD21 -0.07 0.13 -0.10 -0.04 7.03 6.95 1l3xA1 ASN 69 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.62 1l3xA1 PRO 70 HA -0.14 0.04 0.44 -0.51 4.44 4.26 1l3xA1 PRO 70 HB2 -0.14 0.06 -0.07 -0.04 2.28 2.08 1l3xA1 PRO 70 HB3 -0.11 0.05 0.06 -0.04 2.02 1.98 1l3xA1 PRO 70 HG2 -0.23 0.02 0.12 -0.04 2.03 1.90 1l3xA1 PRO 70 HG3 -0.13 0.05 0.08 -0.04 2.03 1.99 1l3xA1 PRO 70 HD2 -0.28 0.05 0.22 -0.04 3.68 3.63 1l3xA1 PRO 70 HD3 -0.16 0.19 0.21 -0.04 3.65 3.86 1l3xA1 PHE 71 H 0.05 0.10 0.13 -0.55 8.34 8.08 1l3xA1 PHE 71 HA -0.08 0.23 0.81 -0.75 4.62 4.83 1l3xA1 PHE 71 HB2 0.14 -0.09 0.15 -0.04 3.15 3.31 1l3xA1 PHE 71 HB3 0.19 -0.00 -0.07 -0.04 3.06 3.14 1l3xA1 PHE 71 HD2 -0.16 0.06 -0.00 -0.04 7.28 7.13 1l3xA1 PHE 71 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 1l3xA1 PHE 71 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.15 1l3xA1 HIS 72 H 0.34 0.08 0.08 -0.55 8.41 8.37 1l3xA1 HIS 72 HA 0.13 0.05 0.42 -0.75 4.63 4.48 1l3xA1 HIS 72 HB2 0.11 -0.13 -0.19 -0.04 3.26 3.02 1l3xA1 HIS 72 HB3 0.10 0.07 0.10 -0.04 3.20 3.43 1l3xA1 HIS 72 HD2 0.04 0.06 -0.07 -0.04 6.97 6.96 1l3xA1 HIS 72 HE1 0.03 0.10 -0.01 -0.04 7.75 7.82 1l3xA1 ALA 73 H -0.20 0.13 0.09 -0.55 8.40 7.87 1l3xA1 ALA 73 HA -0.19 0.22 0.60 -0.75 4.34 4.23 1l3xA1 ALA 73 HB3 -0.09 0.03 0.03 -0.04 1.41 1.34