============================================================================= 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 2.902 -6.218 0.355 -99.200 -91.000 TYR 58 0.840 -9.986 -1.027 6.116 -99.200 -91.000 PHE 71 1.000 -11.635 -4.814 2.873 -99.200 -91.000 HIS 72 0.900 -12.786 4.817 -1.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3xA12 GLU 1 HA 0.01 -0.04 0.14 -0.75 4.29 3.65 1l3xA12 GLU 1 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 1l3xA12 GLU 1 HB3 0.02 0.01 0.18 -0.04 1.99 2.17 1l3xA12 GLU 1 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1l3xA12 GLU 1 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1l3xA12 ALA 2 H 0.01 0.11 -0.03 -0.55 8.40 7.95 1l3xA12 ALA 2 HA -0.02 0.12 0.57 -0.75 4.34 4.25 1l3xA12 ALA 2 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 1l3xA12 GLY 3 H 0.02 0.09 0.13 -0.55 8.43 8.12 1l3xA12 GLY 3 HA2 0.01 0.07 0.44 -0.51 4.01 4.02 1l3xA12 GLY 3 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 1l3xA12 GLU 4 H -0.01 0.12 0.27 -0.55 8.60 8.43 1l3xA12 GLU 4 HA -0.02 -0.00 0.40 -0.75 4.29 3.92 1l3xA12 GLU 4 HB2 -0.02 0.22 -0.54 -0.04 2.09 1.71 1l3xA12 GLU 4 HB3 -0.02 -0.24 -0.05 -0.04 1.99 1.63 1l3xA12 GLU 4 HG2 -0.04 -0.08 0.08 -0.04 2.34 2.27 1l3xA12 GLU 4 HG3 -0.05 0.04 0.10 -0.04 2.34 2.39 1l3xA12 GLU 5 H -0.02 0.02 0.12 -0.55 8.60 8.18 1l3xA12 GLU 5 HA -0.01 0.15 0.45 -0.75 4.29 4.13 1l3xA12 GLU 5 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.15 1l3xA12 GLU 5 HB3 -0.01 -0.10 0.21 -0.04 1.99 2.05 1l3xA12 GLU 5 HG2 -0.01 -0.00 0.12 -0.04 2.34 2.41 1l3xA12 GLU 5 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 1l3xA12 CYS 6 H -0.01 0.06 0.12 -0.55 8.50 8.12 1l3xA12 CYS 6 HA -0.01 -0.02 0.41 -0.75 4.58 4.20 1l3xA12 CYS 6 HB2 -0.01 0.05 -0.04 -0.04 2.97 2.93 1l3xA12 CYS 6 HB3 -0.01 0.08 -0.04 -0.04 2.97 2.96 1l3xA12 ASP 7 H -0.01 0.08 0.12 -0.55 8.40 8.05 1l3xA12 ASP 7 HA -0.00 0.27 0.72 -0.75 4.63 4.86 1l3xA12 ASP 7 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.65 1l3xA12 ASP 7 HB3 -0.00 0.02 0.17 -0.04 2.70 2.84 1l3xA12 CYS 8 H -0.00 0.11 0.05 -0.55 8.50 8.10 1l3xA12 CYS 8 HA -0.00 0.19 0.62 -0.75 4.58 4.63 1l3xA12 CYS 8 HB2 -0.01 -0.07 -0.31 -0.04 2.97 2.55 1l3xA12 CYS 8 HB3 -0.00 -0.16 0.21 -0.04 2.97 2.97 1l3xA12 GLY 9 H -0.00 0.03 -0.28 -0.55 8.43 7.63 1l3xA12 GLY 9 HA2 0.00 0.04 0.08 -0.51 4.01 3.62 1l3xA12 GLY 9 HA3 0.01 0.30 0.72 -0.51 4.01 4.53 1l3xA12 SER 10 H 0.02 0.11 -0.33 -0.55 8.46 7.71 1l3xA12 SER 10 HA 0.03 -0.29 0.17 -0.75 4.49 3.64 1l3xA12 SER 10 HB2 0.02 -0.02 -0.42 -0.04 3.95 3.50 1l3xA12 SER 10 HB3 0.04 0.11 -0.78 -0.04 3.93 3.26 1l3xA12 PRO 11 HA 0.05 0.29 0.54 -0.51 4.44 4.82 1l3xA12 PRO 11 HB2 0.02 0.03 0.15 -0.04 2.28 2.43 1l3xA12 PRO 11 HB3 0.03 0.14 0.17 -0.04 2.02 2.32 1l3xA12 PRO 11 HG2 0.01 -0.04 0.00 -0.04 2.03 1.96 1l3xA12 PRO 11 HG3 0.02 0.45 0.05 -0.04 2.03 2.51 1l3xA12 PRO 11 HD2 0.02 -0.04 -0.09 -0.04 3.68 3.52 1l3xA12 PRO 11 HD3 0.03 0.02 -0.00 -0.04 3.65 3.65 1l3xA12 GLY 12 H 0.05 0.45 0.20 -0.55 8.43 8.58 1l3xA12 GLY 12 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 1l3xA12 GLY 12 HA3 0.02 0.19 0.73 -0.51 4.01 4.44 1l3xA12 ASN 13 H 0.03 0.10 -1.08 -0.55 8.53 7.03 1l3xA12 ASN 13 HA 0.02 0.14 0.57 -0.75 4.76 4.74 1l3xA12 ASN 13 HB2 0.01 -0.11 -0.12 -0.04 2.88 2.62 1l3xA12 ASN 13 HB3 0.01 0.02 0.02 -0.04 2.79 2.80 1l3xA12 ASN 13 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.92 1l3xA12 ASN 13 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 1l3xA12 PRO 14 HA 0.03 0.20 0.31 -0.51 4.44 4.47 1l3xA12 PRO 14 HB2 0.00 -0.04 -0.13 -0.04 2.28 2.07 1l3xA12 PRO 14 HB3 -0.00 -0.06 -0.02 -0.04 2.02 1.89 1l3xA12 PRO 14 HG2 0.02 -0.02 -0.00 -0.04 2.03 2.00 1l3xA12 PRO 14 HG3 0.05 -0.21 0.08 -0.04 2.03 1.92 1l3xA12 PRO 14 HD2 0.03 0.22 -0.36 -0.04 3.68 3.53 1l3xA12 PRO 14 HD3 0.05 0.24 -0.25 -0.04 3.65 3.64 1l3xA12 CYS 15 H 0.00 0.30 -0.02 -0.55 8.50 8.24 1l3xA12 CYS 15 HA -0.00 -0.02 -0.11 -0.75 4.58 3.69 1l3xA12 CYS 15 HB2 -0.01 0.16 0.25 -0.04 2.97 3.33 1l3xA12 CYS 15 HB3 -0.02 -0.12 0.16 -0.04 2.97 2.95 1l3xA12 CYS 16 H -0.00 0.33 0.18 -0.55 8.50 8.46 1l3xA12 CYS 16 HA -0.01 -0.01 0.34 -0.75 4.58 4.15 1l3xA12 CYS 16 HB2 -0.02 0.07 0.49 -0.04 2.97 3.47 1l3xA12 CYS 16 HB3 -0.01 -0.05 0.27 -0.04 2.97 3.14 1l3xA12 ASP 17 H -0.00 0.30 0.08 -0.55 8.40 8.23 1l3xA12 ASP 17 HA -0.00 0.15 0.41 -0.75 4.63 4.44 1l3xA12 ASP 17 HB2 0.00 -0.08 -0.60 -0.04 2.71 2.00 1l3xA12 ASP 17 HB3 0.00 -0.14 -0.20 -0.04 2.70 2.33 1l3xA12 ALA 18 H -0.00 0.06 -0.16 -0.55 8.40 7.76 1l3xA12 ALA 18 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1l3xA12 ALA 18 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 1l3xA12 ALA 19 H 0.00 0.29 -0.85 -0.55 8.40 7.30 1l3xA12 ALA 19 HA 0.00 0.08 0.38 -0.75 4.34 4.04 1l3xA12 ALA 19 HB3 0.00 0.03 -0.03 -0.04 1.41 1.36 1l3xA12 THR 20 H 0.00 0.31 0.10 -0.55 8.28 8.14 1l3xA12 THR 20 HA 0.01 0.18 0.86 -0.75 4.39 4.68 1l3xA12 THR 20 HB 0.00 -0.00 -0.14 -0.04 4.32 4.14 1l3xA12 THR 20 HG23 0.00 0.02 -0.13 -0.04 1.22 1.08 1l3xA12 CYS 21 H 0.01 0.21 0.07 -0.55 8.50 8.24 1l3xA12 CYS 21 HA 0.01 -0.06 0.29 -0.75 4.58 4.07 1l3xA12 CYS 21 HB2 0.02 0.06 0.12 -0.04 2.97 3.13 1l3xA12 CYS 21 HB3 0.03 -0.13 -0.03 -0.04 2.97 2.79 1l3xA12 LYS 22 H -0.00 0.07 0.22 -0.55 8.42 8.15 1l3xA12 LYS 22 HA -0.01 -0.13 0.56 -0.75 4.32 3.99 1l3xA12 LYS 22 HB2 -0.00 0.11 0.00 -0.04 1.87 1.94 1l3xA12 LYS 22 HB3 -0.00 0.17 0.14 -0.04 1.79 2.05 1l3xA12 LYS 22 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1l3xA12 LYS 22 HG3 -0.01 -0.02 -0.26 -0.04 1.46 1.13 1l3xA12 LYS 22 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1l3xA12 LYS 22 HD3 -0.01 -0.01 0.12 -0.04 1.68 1.74 1l3xA12 LYS 22 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1l3xA12 LYS 22 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1l3xA12 LEU 23 H -0.02 0.14 0.16 -0.55 8.37 8.11 1l3xA12 LEU 23 HA -0.01 0.27 0.74 -0.75 4.35 4.59 1l3xA12 LEU 23 HB2 -0.02 -0.06 0.09 -0.04 1.64 1.61 1l3xA12 LEU 23 HB3 -0.02 0.28 -0.61 -0.04 1.64 1.25 1l3xA12 LEU 23 HG -0.04 -0.31 -0.19 -0.04 1.64 1.06 1l3xA12 LEU 23 HD13 -0.03 0.04 -0.59 -0.04 0.93 0.31 1l3xA12 LEU 23 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 1l3xA12 ARG 24 H -0.02 0.26 0.17 -0.55 8.46 8.32 1l3xA12 ARG 24 HA -0.02 0.21 0.81 -0.75 4.34 4.58 1l3xA12 ARG 24 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 1l3xA12 ARG 24 HB3 -0.02 0.05 0.15 -0.04 1.80 1.94 1l3xA12 ARG 24 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.65 1l3xA12 ARG 24 HG3 -0.01 -0.03 -0.10 -0.04 1.67 1.49 1l3xA12 ARG 24 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1l3xA12 ARG 24 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1l3xA12 GLN 25 H -0.03 0.01 -0.14 -0.55 8.47 7.76 1l3xA12 GLN 25 HA -0.03 0.24 0.79 -0.75 4.36 4.61 1l3xA12 GLN 25 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 1l3xA12 GLN 25 HB3 -0.03 0.08 -0.10 -0.04 2.02 1.93 1l3xA12 GLN 25 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.33 1l3xA12 GLN 25 HG3 -0.02 0.05 0.11 -0.04 2.39 2.49 1l3xA12 GLN 25 HE21 -0.02 0.09 0.05 -0.04 6.97 7.04 1l3xA12 GLN 25 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1l3xA12 GLY 26 H -0.04 -0.03 -0.34 -0.55 8.43 7.47 1l3xA12 GLY 26 HA2 -0.08 -0.09 0.31 -0.51 4.01 3.64 1l3xA12 GLY 26 HA3 -0.07 0.20 0.35 -0.51 4.01 3.98 1l3xA12 ALA 27 H -0.08 0.02 -0.08 -0.55 8.40 7.72 1l3xA12 ALA 27 HA -0.05 0.20 0.58 -0.75 4.34 4.31 1l3xA12 ALA 27 HB3 -0.03 0.07 0.05 -0.04 1.41 1.45 1l3xA12 GLN 28 H -0.16 0.13 -0.86 -0.55 8.47 7.03 1l3xA12 GLN 28 HA -0.62 0.23 0.14 -0.75 4.36 3.36 1l3xA12 GLN 28 HB2 -0.12 -0.21 -0.12 -0.04 2.15 1.66 1l3xA12 GLN 28 HB3 -0.31 -0.03 -0.89 -0.04 2.02 0.76 1l3xA12 GLN 28 HG2 -0.23 0.04 -0.48 -0.04 2.40 1.68 1l3xA12 GLN 28 HG3 -0.26 -0.33 -0.57 -0.04 2.39 1.20 1l3xA12 GLN 28 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 1l3xA12 GLN 28 HE22 -0.09 0.14 0.00 -0.04 7.69 7.70 1l3xA12 CYS 29 H -0.05 0.06 -0.21 -0.55 8.50 7.75 1l3xA12 CYS 29 HA 0.07 0.40 0.85 -0.75 4.58 5.15 1l3xA12 CYS 29 HB2 0.01 -0.12 0.07 -0.04 2.97 2.89 1l3xA12 CYS 29 HB3 -0.01 -0.06 0.23 -0.04 2.97 3.09 1l3xA12 ALA 30 H -0.01 0.22 -0.38 -0.55 8.40 7.68 1l3xA12 ALA 30 HA -0.02 0.01 0.40 -0.75 4.34 3.97 1l3xA12 ALA 30 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1l3xA12 GLU 31 H -0.01 0.09 0.06 -0.55 8.60 8.19 1l3xA12 GLU 31 HA -0.01 0.05 0.29 -0.75 4.29 3.87 1l3xA12 GLU 31 HB2 -0.00 0.71 0.18 -0.04 2.09 2.94 1l3xA12 GLU 31 HB3 -0.00 -0.24 -0.03 -0.04 1.99 1.68 1l3xA12 GLU 31 HG2 0.00 -0.20 -0.18 -0.04 2.34 1.92 1l3xA12 GLU 31 HG3 0.00 -0.02 -0.05 -0.04 2.34 2.23 1l3xA12 GLY 32 H 0.01 -0.04 -0.93 -0.55 8.43 6.92 1l3xA12 GLY 32 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 1l3xA12 GLY 32 HA3 0.02 -0.05 0.11 -0.51 4.01 3.59 1l3xA12 LEU 33 H 0.04 0.31 -0.12 -0.55 8.37 8.07 1l3xA12 LEU 33 HA 0.13 0.14 0.53 -0.75 4.35 4.39 1l3xA12 LEU 33 HB2 0.05 0.24 0.06 -0.04 1.64 1.95 1l3xA12 LEU 33 HB3 0.09 -0.02 0.12 -0.04 1.64 1.78 1l3xA12 LEU 33 HG -0.01 0.29 -0.14 -0.04 1.64 1.73 1l3xA12 LEU 33 HD13 0.08 0.05 -0.24 -0.04 0.93 0.78 1l3xA12 LEU 33 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.82 1l3xA12 CYS 34 H 0.26 0.21 0.04 -0.55 8.50 8.45 1l3xA12 CYS 34 HA 0.10 0.05 0.39 -0.75 4.58 4.37 1l3xA12 CYS 34 HB2 0.04 0.69 -0.35 -0.04 2.97 3.31 1l3xA12 CYS 34 HB3 0.07 -0.00 -0.07 -0.04 2.97 2.92 1l3xA12 CYS 35 H 0.12 -0.09 0.16 -0.55 8.50 8.14 1l3xA12 CYS 35 HA 0.24 0.14 0.58 -0.75 4.58 4.79 1l3xA12 CYS 35 HB2 0.08 0.14 0.22 -0.04 2.97 3.37 1l3xA12 CYS 35 HB3 0.07 -0.11 -0.22 -0.04 2.97 2.67 1l3xA12 ASP 36 H 0.04 -0.12 0.14 -0.55 8.40 7.92 1l3xA12 ASP 36 HA 0.03 0.30 0.63 -0.75 4.63 4.84 1l3xA12 ASP 36 HB2 -0.02 -0.12 0.07 -0.04 2.71 2.60 1l3xA12 ASP 36 HB3 0.01 0.44 -0.26 -0.04 2.70 2.84 1l3xA12 GLN 37 H -0.01 0.21 0.13 -0.55 8.47 8.26 1l3xA12 GLN 37 HA -0.02 0.13 0.31 -0.75 4.36 4.04 1l3xA12 GLN 37 HB2 -0.03 -0.00 0.00 -0.04 2.15 2.08 1l3xA12 GLN 37 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1l3xA12 GLN 37 HG2 -0.01 0.04 0.06 -0.04 2.40 2.46 1l3xA12 GLN 37 HG3 0.00 -0.00 0.12 -0.04 2.39 2.47 1l3xA12 GLN 37 HE21 -0.01 0.02 0.03 -0.04 6.97 6.97 1l3xA12 GLN 37 HE22 -0.01 0.01 0.04 -0.04 7.69 7.69 1l3xA12 CYS 38 H -0.10 -0.13 -0.82 -0.55 8.50 6.90 1l3xA12 CYS 38 HA -0.13 -0.00 0.26 -0.75 4.58 3.95 1l3xA12 CYS 38 HB2 -0.24 -0.03 -0.25 -0.04 2.97 2.41 1l3xA12 CYS 38 HB3 -0.12 -0.29 0.01 -0.04 2.97 2.53 1l3xA12 ARG 39 H -0.51 0.22 -0.49 -0.55 8.46 7.12 1l3xA12 ARG 39 HA -0.27 0.06 0.18 -0.75 4.34 3.55 1l3xA12 ARG 39 HB2 -0.13 0.20 -0.14 -0.04 1.90 1.79 1l3xA12 ARG 39 HB3 -0.16 -0.05 0.25 -0.04 1.80 1.80 1l3xA12 ARG 39 HG2 0.02 -0.03 0.12 -0.04 1.67 1.74 1l3xA12 ARG 39 HG3 -0.02 0.01 0.03 -0.04 1.67 1.65 1l3xA12 ARG 39 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 1l3xA12 ARG 39 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1l3xA12 PHE 40 H -0.00 0.27 0.05 -0.55 8.34 8.11 1l3xA12 PHE 40 HA -0.02 -0.06 0.31 -0.75 4.62 4.10 1l3xA12 PHE 40 HB2 -0.01 0.06 -0.13 -0.04 3.15 3.03 1l3xA12 PHE 40 HB3 -0.01 -0.19 -0.11 -0.04 3.06 2.71 1l3xA12 PHE 40 HD2 -0.01 -0.00 -0.27 -0.04 7.28 6.96 1l3xA12 PHE 40 HE2 -0.00 -0.02 -0.24 -0.04 7.38 7.08 1l3xA12 PHE 40 HZ -0.00 -0.08 -0.40 -0.04 7.32 6.80 1l3xA12 MET 41 H 0.08 0.09 -0.04 -0.55 8.47 8.05 1l3xA12 MET 41 HA 0.02 0.11 0.31 -0.75 4.52 4.21 1l3xA12 MET 41 HB2 0.01 -0.04 0.14 -0.04 2.15 2.21 1l3xA12 MET 41 HB3 0.00 -0.09 0.04 -0.04 2.03 1.94 1l3xA12 MET 41 HG2 -0.02 0.06 0.01 -0.04 2.63 2.64 1l3xA12 MET 41 HG3 -0.01 0.06 -0.02 -0.04 2.56 2.55 1l3xA12 MET 41 HE3 -0.02 0.02 -0.02 -0.04 2.10 2.03 1l3xA12 LYS 42 H 0.03 -0.11 -0.10 -0.55 8.42 7.69 1l3xA12 LYS 42 HA 0.01 0.02 0.14 -0.75 4.32 3.74 1l3xA12 LYS 42 HB2 0.02 0.14 0.53 -0.04 1.87 2.53 1l3xA12 LYS 42 HB3 0.02 -0.04 0.25 -0.04 1.79 1.98 1l3xA12 LYS 42 HG2 0.08 -0.21 -1.20 -0.04 1.46 0.09 1l3xA12 LYS 42 HG3 0.05 0.03 -0.07 -0.04 1.46 1.44 1l3xA12 LYS 42 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1l3xA12 LYS 42 HD3 0.02 -0.17 -0.26 -0.04 1.68 1.23 1l3xA12 LYS 42 HE2 0.06 0.04 -0.34 -0.04 2.99 2.71 1l3xA12 LYS 42 HE3 0.07 0.05 -0.11 -0.04 2.99 2.95 1l3xA12 GLU 43 H -0.01 -0.08 -0.04 -0.55 8.60 7.92 1l3xA12 GLU 43 HA -0.01 0.05 0.58 -0.75 4.29 4.17 1l3xA12 GLU 43 HB2 -0.00 0.16 -0.26 -0.04 2.09 1.95 1l3xA12 GLU 43 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 1l3xA12 GLU 43 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.25 1l3xA12 GLU 43 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1l3xA12 GLY 44 H -0.04 0.09 0.11 -0.55 8.43 8.05 1l3xA12 GLY 44 HA2 -0.04 -0.10 0.27 -0.51 4.01 3.63 1l3xA12 GLY 44 HA3 0.08 0.06 0.39 -0.51 4.01 4.02 1l3xA12 THR 45 H -0.11 0.08 -0.08 -0.55 8.28 7.63 1l3xA12 THR 45 HA -0.22 0.36 0.87 -0.75 4.39 4.65 1l3xA12 THR 45 HB -0.07 -0.11 0.20 -0.04 4.32 4.30 1l3xA12 THR 45 HG23 -0.08 0.06 0.12 -0.04 1.22 1.29 1l3xA12 ILE 46 H -0.11 0.24 0.12 -0.55 8.25 7.95 1l3xA12 ILE 46 HA -0.21 0.37 1.21 -0.75 4.18 4.80 1l3xA12 ILE 46 HB -0.11 0.02 0.13 -0.04 1.89 1.88 1l3xA12 ILE 46 HG12 -0.05 -0.02 -0.04 -0.04 1.49 1.34 1l3xA12 ILE 46 HG13 -0.14 0.04 0.15 -0.04 1.21 1.22 1l3xA12 ILE 46 HG23 -0.02 0.03 -0.11 -0.04 0.93 0.79 1l3xA12 ILE 46 HD13 -0.20 -0.00 -0.02 -0.04 0.88 0.62 1l3xA12 CYS 47 H 0.01 0.29 -0.73 -0.55 8.50 7.52 1l3xA12 CYS 47 HA 0.04 0.19 0.40 -0.75 4.58 4.45 1l3xA12 CYS 47 HB2 0.02 -0.07 -0.72 -0.04 2.97 2.16 1l3xA12 CYS 47 HB3 0.10 -0.10 -0.29 -0.04 2.97 2.64 1l3xA12 ARG 48 H 0.04 0.14 -0.58 -0.55 8.46 7.51 1l3xA12 ARG 48 HA 0.05 -0.30 0.30 -0.75 4.34 3.65 1l3xA12 ARG 48 HB2 0.02 -0.16 0.19 -0.04 1.90 1.91 1l3xA12 ARG 48 HB3 0.01 0.26 0.14 -0.04 1.80 2.18 1l3xA12 ARG 48 HG2 0.02 -0.18 0.05 -0.04 1.67 1.51 1l3xA12 ARG 48 HG3 0.01 0.40 0.13 -0.04 1.67 2.16 1l3xA12 ARG 48 HD2 0.03 -0.05 0.07 -0.04 3.22 3.23 1l3xA12 ARG 48 HD3 0.03 -0.13 0.04 -0.04 3.22 3.12 1l3xA12 ARG 49 H 0.04 0.24 0.13 -0.55 8.46 8.31 1l3xA12 ARG 49 HA 0.02 0.10 0.58 -0.75 4.34 4.29 1l3xA12 ARG 49 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 1l3xA12 ARG 49 HB3 0.02 -0.08 0.17 -0.04 1.80 1.86 1l3xA12 ARG 49 HG2 0.07 0.01 -0.09 -0.04 1.67 1.61 1l3xA12 ARG 49 HG3 0.06 0.29 -0.00 -0.04 1.67 1.97 1l3xA12 ARG 49 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1l3xA12 ARG 49 HD3 0.07 -0.12 -0.03 -0.04 3.22 3.10 1l3xA12 ALA 50 H -0.01 0.13 -0.49 -0.55 8.40 7.49 1l3xA12 ALA 50 HA -0.01 0.06 0.37 -0.75 4.34 4.01 1l3xA12 ALA 50 HB3 -0.04 0.01 -0.13 -0.04 1.41 1.21 1l3xA12 ARG 51 H -0.02 0.03 -0.01 -0.55 8.46 7.92 1l3xA12 ARG 51 HA -0.01 0.31 0.85 -0.75 4.34 4.74 1l3xA12 ARG 51 HB2 -0.00 0.04 -0.11 -0.04 1.90 1.79 1l3xA12 ARG 51 HB3 -0.00 -0.12 0.15 -0.04 1.80 1.79 1l3xA12 ARG 51 HG2 -0.00 0.14 -0.14 -0.04 1.67 1.62 1l3xA12 ARG 51 HG3 -0.00 0.09 -0.04 -0.04 1.67 1.67 1l3xA12 ARG 51 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.16 1l3xA12 ARG 51 HD3 0.00 0.05 -0.01 -0.04 3.22 3.22 1l3xA12 GLY 52 H -0.01 0.09 0.10 -0.55 8.43 8.06 1l3xA12 GLY 52 HA2 -0.00 0.05 0.37 -0.51 4.01 3.91 1l3xA12 GLY 52 HA3 -0.01 -0.07 0.36 -0.51 4.01 3.78 1l3xA12 ASP 53 H -0.01 -0.06 0.19 -0.55 8.40 7.97 1l3xA12 ASP 53 HA 0.02 0.20 0.67 -0.75 4.63 4.77 1l3xA12 ASP 53 HB2 0.01 -0.09 -0.15 -0.04 2.71 2.44 1l3xA12 ASP 53 HB3 0.03 -0.03 0.11 -0.04 2.70 2.77 1l3xA12 ASP 54 H -0.05 0.27 0.12 -0.55 8.40 8.19 1l3xA12 ASP 54 HA -0.11 0.14 0.48 -0.75 4.63 4.38 1l3xA12 ASP 54 HB2 -0.07 -0.01 -0.09 -0.04 2.71 2.50 1l3xA12 ASP 54 HB3 -0.15 -0.18 0.16 -0.04 2.70 2.49 1l3xA12 LEU 55 H -1.30 0.13 0.10 -0.55 8.37 6.76 1l3xA12 LEU 55 HA -0.26 0.02 0.32 -0.75 4.35 3.67 1l3xA12 LEU 55 HB2 -0.12 0.24 -0.18 -0.04 1.64 1.53 1l3xA12 LEU 55 HB3 -0.08 0.04 -0.01 -0.04 1.64 1.55 1l3xA12 LEU 55 HG -0.09 -0.03 -0.03 -0.04 1.64 1.45 1l3xA12 LEU 55 HD13 -0.07 -0.04 -0.25 -0.04 0.93 0.54 1l3xA12 LEU 55 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.80 1l3xA12 ASP 56 H -0.65 -0.03 -0.23 -0.55 8.40 6.94 1l3xA12 ASP 56 HA 0.03 0.16 0.45 -0.75 4.63 4.51 1l3xA12 ASP 56 HB2 0.33 0.00 0.07 -0.04 2.71 3.06 1l3xA12 ASP 56 HB3 0.15 0.02 0.17 -0.04 2.70 3.00 1l3xA12 ASP 57 H 0.20 0.35 0.12 -0.55 8.40 8.52 1l3xA12 ASP 57 HA 0.42 -0.16 0.11 -0.75 4.63 4.24 1l3xA12 ASP 57 HB2 0.14 0.07 -0.75 -0.04 2.71 2.13 1l3xA12 ASP 57 HB3 0.21 0.08 -0.17 -0.04 2.70 2.78 1l3xA12 TYR 58 H 0.41 0.18 0.08 -0.55 8.29 8.40 1l3xA12 TYR 58 HA -0.13 0.52 0.78 -0.75 4.56 4.98 1l3xA12 TYR 58 HB2 -1.86 -0.03 -0.01 -0.04 3.06 1.12 1l3xA12 TYR 58 HB3 -0.62 -0.13 -0.11 -0.04 2.98 2.08 1l3xA12 TYR 58 HD2 -0.08 -0.30 -0.34 -0.04 7.15 6.39 1l3xA12 TYR 58 HE2 0.03 0.02 0.02 -0.04 6.85 6.87 1l3xA12 CYS 59 H -0.14 0.23 -0.31 -0.55 8.50 7.73 1l3xA12 CYS 59 HA -0.03 0.17 0.59 -0.75 4.58 4.56 1l3xA12 CYS 59 HB2 -0.05 -0.12 0.10 -0.04 2.97 2.86 1l3xA12 CYS 59 HB3 0.02 0.01 -0.10 -0.04 2.97 2.85 1l3xA12 ASN 60 H -0.03 0.13 0.03 -0.55 8.53 8.11 1l3xA12 ASN 60 HA -0.02 0.17 0.67 -0.75 4.76 4.83 1l3xA12 ASN 60 HB2 0.02 -0.17 0.16 -0.04 2.88 2.85 1l3xA12 ASN 60 HB3 0.01 0.14 0.02 -0.04 2.79 2.92 1l3xA12 ASN 60 HD21 -0.47 0.08 -0.14 -0.04 7.03 6.45 1l3xA12 ASN 60 HD22 0.15 -0.02 -0.03 -0.04 7.74 7.79 1l3xA12 GLY 61 H 0.00 0.13 0.08 -0.55 8.43 8.11 1l3xA12 GLY 61 HA2 -0.02 0.31 0.66 -0.51 4.01 4.45 1l3xA12 GLY 61 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 1l3xA12 ILE 62 H -0.04 -0.08 -0.84 -0.55 8.25 6.74 1l3xA12 ILE 62 HA -0.18 -0.00 0.24 -0.75 4.18 3.48 1l3xA12 ILE 62 HB -0.14 0.16 -0.17 -0.04 1.89 1.70 1l3xA12 ILE 62 HG12 0.09 0.09 -0.15 -0.04 1.49 1.48 1l3xA12 ILE 62 HG13 -0.00 -0.39 -0.12 -0.04 1.21 0.65 1l3xA12 ILE 62 HG23 -0.02 -0.08 -0.03 -0.04 0.93 0.75 1l3xA12 ILE 62 HD13 0.05 0.04 -0.37 -0.04 0.88 0.56 1l3xA12 SER 63 H -0.34 0.20 0.19 -0.55 8.46 7.97 1l3xA12 SER 63 HA -0.72 0.24 0.62 -0.75 4.49 3.88 1l3xA12 SER 63 HB2 -0.10 0.04 0.07 -0.04 3.95 3.91 1l3xA12 SER 63 HB3 -0.15 0.06 -0.05 -0.04 3.93 3.75 1l3xA12 ALA 64 H -0.79 -0.12 -0.30 -0.55 8.40 6.64 1l3xA12 ALA 64 HA -0.11 -0.00 -0.04 -0.75 4.34 3.43 1l3xA12 ALA 64 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 1l3xA12 GLY 65 H -0.24 -0.15 0.01 -0.55 8.43 7.51 1l3xA12 GLY 65 HA2 -0.03 0.28 0.93 -0.51 4.01 4.67 1l3xA12 GLY 65 HA3 -0.06 0.00 0.41 -0.51 4.01 3.86 1l3xA12 CYS 66 H -0.04 0.23 0.17 -0.55 8.50 8.30 1l3xA12 CYS 66 HA -0.00 -0.05 0.39 -0.75 4.58 4.17 1l3xA12 CYS 66 HB2 0.03 -0.03 -0.17 -0.04 2.97 2.76 1l3xA12 CYS 66 HB3 0.08 0.00 -0.07 -0.04 2.97 2.94 1l3xA12 PRO 67 HA 0.04 0.02 0.28 -0.51 4.44 4.28 1l3xA12 PRO 67 HB2 0.23 -0.03 0.16 -0.04 2.28 2.60 1l3xA12 PRO 67 HB3 0.11 -0.16 0.17 -0.04 2.02 2.10 1l3xA12 PRO 67 HG2 0.39 0.21 -0.01 -0.04 2.03 2.58 1l3xA12 PRO 67 HG3 0.13 0.00 0.04 -0.04 2.03 2.16 1l3xA12 PRO 67 HD2 0.09 0.23 0.21 -0.04 3.68 4.18 1l3xA12 PRO 67 HD3 0.03 -0.21 0.15 -0.04 3.65 3.58 1l3xA12 ARG 68 H 0.08 0.01 0.16 -0.55 8.46 8.16 1l3xA12 ARG 68 HA 0.02 0.23 0.74 -0.75 4.34 4.58 1l3xA12 ARG 68 HB2 0.02 -0.06 0.13 -0.04 1.90 1.96 1l3xA12 ARG 68 HB3 0.00 0.04 0.05 -0.04 1.80 1.85 1l3xA12 ARG 68 HG2 0.01 0.08 -0.01 -0.04 1.67 1.71 1l3xA12 ARG 68 HG3 0.02 -0.10 0.04 -0.04 1.67 1.59 1l3xA12 ARG 68 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1l3xA12 ARG 68 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1l3xA12 ASN 69 H 0.04 -0.06 0.10 -0.55 8.53 8.06 1l3xA12 ASN 69 HA -0.12 0.21 0.75 -0.75 4.76 4.85 1l3xA12 ASN 69 HB2 -0.19 -0.09 0.10 -0.04 2.88 2.66 1l3xA12 ASN 69 HB3 -0.36 0.14 0.03 -0.04 2.79 2.56 1l3xA12 ASN 69 HD21 -0.11 0.03 0.01 -0.04 7.03 6.92 1l3xA12 ASN 69 HD22 -0.05 0.00 -0.00 -0.04 7.74 7.64 1l3xA12 PRO 70 HA -0.00 0.09 0.41 -0.51 4.44 4.43 1l3xA12 PRO 70 HB2 -0.04 -0.16 0.02 -0.04 2.28 2.06 1l3xA12 PRO 70 HB3 -0.02 0.11 0.09 -0.04 2.02 2.16 1l3xA12 PRO 70 HG2 -0.16 0.03 0.03 -0.04 2.03 1.88 1l3xA12 PRO 70 HG3 -0.07 0.07 0.07 -0.04 2.03 2.06 1l3xA12 PRO 70 HD2 -0.20 0.08 0.22 -0.04 3.68 3.74 1l3xA12 PRO 70 HD3 -0.10 0.26 0.23 -0.04 3.65 4.00 1l3xA12 PHE 71 H 0.19 0.10 0.16 -0.55 8.34 8.23 1l3xA12 PHE 71 HA -0.11 0.27 0.64 -0.75 4.62 4.66 1l3xA12 PHE 71 HB2 0.19 -0.33 0.01 -0.04 3.15 2.98 1l3xA12 PHE 71 HB3 -0.57 0.14 0.06 -0.04 3.06 2.65 1l3xA12 PHE 71 HD2 -0.21 -0.06 -0.03 -0.04 7.28 6.94 1l3xA12 PHE 71 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.27 1l3xA12 PHE 71 HZ -0.01 -0.09 -0.05 -0.04 7.32 7.14 1l3xA12 HIS 72 H 0.19 -0.01 -0.04 -0.55 8.41 8.00 1l3xA12 HIS 72 HA 0.13 0.09 0.30 -0.75 4.63 4.39 1l3xA12 HIS 72 HB2 0.08 0.18 -0.15 -0.04 3.26 3.33 1l3xA12 HIS 72 HB3 0.04 -0.03 0.07 -0.04 3.20 3.23 1l3xA12 HIS 72 HD2 0.02 0.08 0.00 -0.04 6.97 7.02 1l3xA12 HIS 72 HE1 0.03 0.26 0.10 -0.04 7.75 8.09 1l3xA12 ALA 73 H -0.07 -0.01 -0.15 -0.55 8.40 7.62 1l3xA12 ALA 73 HA -0.14 0.19 0.12 -0.75 4.34 3.75 1l3xA12 ALA 73 HB3 -0.47 0.04 -0.04 -0.04 1.41 0.90