============================================================================= 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 14 1.000 -1.666 3.820 6.758 -99.200 -91.000 HIS 18 0.900 -7.450 2.128 1.183 -99.200 -91.000 TYR 22 0.840 -1.688 -6.818 0.106 -99.200 -91.000 PHE 26 1.000 4.633 -0.496 4.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c2uA12 ARG 1 HA 0.01 -0.04 0.18 -0.75 4.34 3.73 1c2uA12 ARG 1 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 1c2uA12 ARG 1 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.70 1c2uA12 ARG 1 HG2 0.01 -0.02 0.04 -0.04 1.67 1.65 1c2uA12 ARG 1 HG3 0.01 -0.01 0.14 -0.04 1.67 1.77 1c2uA12 ARG 1 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 1c2uA12 ARG 1 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 1c2uA12 SER 2 H 0.01 0.29 0.23 -0.55 8.46 8.44 1c2uA12 SER 2 HA 0.04 0.26 0.80 -0.75 4.49 4.83 1c2uA12 SER 2 HB2 0.06 -0.08 0.03 -0.04 3.95 3.92 1c2uA12 SER 2 HB3 0.04 0.04 -0.05 -0.04 3.93 3.92 1c2uA12 ILE 4 H -0.06 0.00 0.09 -0.55 8.25 7.73 1c2uA12 ILE 4 HA 0.10 0.01 0.17 -0.75 4.18 3.71 1c2uA12 ILE 4 HB -0.44 -0.19 0.26 -0.04 1.89 1.48 1c2uA12 ILE 4 HG12 -0.18 0.13 -0.24 -0.04 1.49 1.16 1c2uA12 ILE 4 HG13 -0.31 -0.08 0.02 -0.04 1.21 0.80 1c2uA12 ILE 4 HG23 -0.14 0.05 0.02 -0.04 0.93 0.83 1c2uA12 ILE 4 HD13 -0.34 -0.06 -0.01 -0.04 0.88 0.43 1c2uA12 ASP 5 H -0.10 -0.06 -0.03 -0.55 8.40 7.67 1c2uA12 ASP 5 HA -0.05 0.20 0.48 -0.75 4.63 4.51 1c2uA12 ASP 5 HB2 -0.12 0.21 0.02 -0.04 2.71 2.78 1c2uA12 ASP 5 HB3 -0.25 -0.12 -0.04 -0.04 2.70 2.25 1c2uA12 THR 6 H -0.11 0.08 0.09 -0.55 8.28 7.79 1c2uA12 THR 6 HA -0.03 0.10 0.33 -0.75 4.39 4.03 1c2uA12 THR 6 HB 0.01 0.10 0.08 -0.04 4.32 4.47 1c2uA12 THR 6 HG23 -0.02 0.02 0.08 -0.04 1.22 1.26 1c2uA12 ILE 7 H -0.02 -0.05 0.00 -0.55 8.25 7.63 1c2uA12 ILE 7 HA -0.01 0.32 0.83 -0.75 4.18 4.57 1c2uA12 ILE 7 HB -0.01 0.02 0.18 -0.04 1.89 2.04 1c2uA12 ILE 7 HG12 0.00 -0.02 -0.04 -0.04 1.49 1.39 1c2uA12 ILE 7 HG13 -0.01 -0.13 -0.11 -0.04 1.21 0.92 1c2uA12 ILE 7 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.69 1c2uA12 ILE 7 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 1c2uA12 PRO 8 HA -0.03 -0.01 0.32 -0.51 4.44 4.21 1c2uA12 PRO 8 HB2 -0.04 0.06 0.11 -0.04 2.28 2.37 1c2uA12 PRO 8 HB3 -0.06 -0.07 0.02 -0.04 2.02 1.87 1c2uA12 PRO 8 HG2 -0.03 0.21 -0.02 -0.04 2.03 2.16 1c2uA12 PRO 8 HG3 -0.05 -0.32 -0.02 -0.04 2.03 1.60 1c2uA12 PRO 8 HD2 -0.03 0.61 -0.50 -0.04 3.68 3.72 1c2uA12 PRO 8 HD3 -0.04 -0.25 -0.31 -0.04 3.65 3.01 1c2uA12 LYS 9 H -0.02 0.54 0.37 -0.55 8.42 8.75 1c2uA12 LYS 9 HA -0.01 0.11 0.26 -0.75 4.32 3.93 1c2uA12 LYS 9 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 1c2uA12 LYS 9 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.87 1c2uA12 LYS 9 HG2 -0.01 0.01 0.16 -0.04 1.46 1.58 1c2uA12 LYS 9 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1c2uA12 LYS 9 HD2 -0.01 0.01 0.04 -0.04 1.69 1.70 1c2uA12 LYS 9 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 1c2uA12 LYS 9 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 1c2uA12 LYS 9 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 1c2uA12 SER 10 H -0.01 0.53 -0.44 -0.55 8.46 8.00 1c2uA12 SER 10 HA -0.01 0.15 0.45 -0.75 4.49 4.33 1c2uA12 SER 10 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1c2uA12 SER 10 HB3 -0.01 0.24 -0.01 -0.04 3.93 4.11 1c2uA12 ARG 11 H -0.01 0.12 0.01 -0.55 8.46 8.03 1c2uA12 ARG 11 HA -0.00 -0.07 0.62 -0.75 4.34 4.14 1c2uA12 ARG 11 HB2 0.01 -0.01 0.19 -0.04 1.90 2.05 1c2uA12 ARG 11 HB3 0.00 0.18 -0.05 -0.04 1.80 1.89 1c2uA12 ARG 11 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 1c2uA12 ARG 11 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1c2uA12 ARG 11 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 1c2uA12 ARG 11 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1c2uA12 CYS 12 H -0.03 0.10 -0.06 -0.55 8.50 7.96 1c2uA12 CYS 12 HA -0.06 0.18 0.77 -0.75 4.58 4.72 1c2uA12 CYS 12 HB2 -0.06 -0.09 -0.20 -0.04 2.97 2.59 1c2uA12 CYS 12 HB3 -0.04 0.15 -0.09 -0.04 2.97 2.96 1c2uA12 THR 13 H -0.14 0.09 0.25 -0.55 8.28 7.93 1c2uA12 THR 13 HA -0.37 0.12 0.57 -0.75 4.39 3.96 1c2uA12 THR 13 HB -0.51 0.15 0.26 -0.04 4.32 4.18 1c2uA12 THR 13 HG23 -0.01 0.11 -0.42 -0.04 1.22 0.86 1c2uA12 ALA 14 H -0.91 0.26 0.11 -0.55 8.40 7.31 1c2uA12 ALA 14 HA -0.23 0.16 0.47 -0.75 4.34 3.98 1c2uA12 ALA 14 HB3 -0.03 0.05 0.19 -0.04 1.41 1.58 1c2uA12 PHE 15 H -0.97 -0.03 -0.60 -0.55 8.34 6.19 1c2uA12 PHE 15 HA -0.12 0.18 0.61 -0.75 4.62 4.54 1c2uA12 PHE 15 HB2 -0.01 0.07 -0.06 -0.04 3.15 3.10 1c2uA12 PHE 15 HB3 0.03 0.07 0.10 -0.04 3.06 3.22 1c2uA12 PHE 15 HD2 0.01 0.11 -0.13 -0.04 7.28 7.23 1c2uA12 PHE 15 HE2 0.03 0.10 -0.00 -0.04 7.38 7.46 1c2uA12 PHE 15 HZ -0.04 0.06 0.01 -0.04 7.32 7.31 1c2uA12 GLN 16 H -0.32 0.19 -0.50 -0.55 8.47 7.28 1c2uA12 GLN 16 HA -0.09 0.18 0.52 -0.75 4.36 4.21 1c2uA12 GLN 16 HB2 -0.03 -0.00 0.04 -0.04 2.15 2.12 1c2uA12 GLN 16 HB3 0.06 0.10 0.09 -0.04 2.02 2.22 1c2uA12 GLN 16 HG2 0.08 0.12 -0.90 -0.04 2.40 1.66 1c2uA12 GLN 16 HG3 -0.06 -0.21 -0.11 -0.04 2.39 1.96 1c2uA12 GLN 16 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 1c2uA12 GLN 16 HE22 0.04 0.03 -0.00 -0.04 7.69 7.72 1c2uA12 CYS 17 H -0.15 0.20 0.32 -0.55 8.50 8.32 1c2uA12 CYS 17 HA -0.05 0.06 0.40 -0.75 4.58 4.23 1c2uA12 CYS 17 HB2 -0.13 -0.01 0.07 -0.04 2.97 2.87 1c2uA12 CYS 17 HB3 -0.11 0.13 -0.05 -0.04 2.97 2.91 1c2uA12 LYS 18 H -0.16 0.08 -0.50 -0.55 8.42 7.28 1c2uA12 LYS 18 HA 0.01 0.17 0.37 -0.75 4.32 4.11 1c2uA12 LYS 18 HB2 -0.05 0.15 -0.12 -0.04 1.87 1.81 1c2uA12 LYS 18 HB3 -0.08 -0.10 -0.12 -0.04 1.79 1.45 1c2uA12 LYS 18 HG2 -0.07 -0.01 -0.10 -0.04 1.46 1.24 1c2uA12 LYS 18 HG3 -0.07 -0.07 -0.32 -0.04 1.46 0.96 1c2uA12 LYS 18 HD2 0.00 0.02 -0.16 -0.04 1.69 1.51 1c2uA12 LYS 18 HD3 0.02 0.06 0.01 -0.04 1.68 1.72 1c2uA12 LYS 18 HE2 -0.00 0.04 0.00 -0.04 2.99 2.99 1c2uA12 LYS 18 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.94 1c2uA12 HIS 19 H 0.03 0.27 -0.09 -0.55 8.41 8.07 1c2uA12 HIS 19 HA 0.06 0.32 0.41 -0.75 4.63 4.66 1c2uA12 HIS 19 HB2 0.04 -0.05 0.12 -0.04 3.26 3.33 1c2uA12 HIS 19 HB3 0.07 0.04 0.07 -0.04 3.20 3.34 1c2uA12 HIS 19 HD2 0.10 -0.02 0.04 -0.04 6.97 7.05 1c2uA12 HIS 19 HE1 0.05 0.00 0.05 -0.04 7.75 7.81 1c2uA12 SER 20 H 0.16 0.14 -0.05 -0.55 8.46 8.16 1c2uA12 SER 20 HA 0.30 0.08 0.54 -0.75 4.49 4.65 1c2uA12 SER 20 HB2 0.10 0.04 0.21 -0.04 3.95 4.26 1c2uA12 SER 20 HB3 0.20 0.04 0.12 -0.04 3.93 4.25 1c2uA12 ALA 21 H -0.22 0.45 0.20 -0.55 8.40 8.28 1c2uA12 ALA 21 HA -0.73 0.07 0.33 -0.75 4.34 3.26 1c2uA12 ALA 21 HB3 -0.17 0.03 -0.15 -0.04 1.41 1.08 1c2uA12 LYS 22 H -0.27 0.34 0.32 -0.55 8.42 8.26 1c2uA12 LYS 22 HA -0.22 -0.06 0.28 -0.75 4.32 3.57 1c2uA12 LYS 22 HB2 -0.13 0.08 0.14 -0.04 1.87 1.92 1c2uA12 LYS 22 HB3 -0.04 0.08 0.29 -0.04 1.79 2.07 1c2uA12 LYS 22 HG2 0.15 0.09 0.28 -0.04 1.46 1.94 1c2uA12 LYS 22 HG3 0.17 0.00 0.10 -0.04 1.46 1.70 1c2uA12 LYS 22 HD2 0.21 -0.01 0.07 -0.04 1.69 1.92 1c2uA12 LYS 22 HD3 0.19 0.05 0.10 -0.04 1.68 1.98 1c2uA12 LYS 22 HE2 0.22 0.03 0.04 -0.04 2.99 3.23 1c2uA12 LYS 22 HE3 0.24 -0.02 0.05 -0.04 2.99 3.22 1c2uA12 TYR 23 H -0.29 0.09 -0.16 -0.55 8.29 7.38 1c2uA12 TYR 23 HA -0.18 0.12 0.24 -0.75 4.56 3.99 1c2uA12 TYR 23 HB2 -0.06 0.05 0.04 -0.04 3.06 3.06 1c2uA12 TYR 23 HB3 -0.06 0.00 0.06 -0.04 2.98 2.94 1c2uA12 TYR 23 HD2 -0.02 0.04 -0.12 -0.04 7.15 7.00 1c2uA12 TYR 23 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 1c2uA12 ARG 24 H -0.48 0.29 -1.19 -0.55 8.46 6.53 1c2uA12 ARG 24 HA -0.06 0.16 0.80 -0.75 4.34 4.48 1c2uA12 ARG 24 HB2 -0.37 0.02 0.11 -0.04 1.90 1.62 1c2uA12 ARG 24 HB3 -0.14 -0.02 -0.06 -0.04 1.80 1.54 1c2uA12 ARG 24 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.62 1c2uA12 ARG 24 HG3 0.04 -0.02 -0.27 -0.04 1.67 1.38 1c2uA12 ARG 24 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.20 1c2uA12 ARG 24 HD3 -0.13 -0.05 -0.11 -0.04 3.22 2.89 1c2uA12 LEU 25 H -0.22 0.40 0.10 -0.55 8.37 8.10 1c2uA12 LEU 25 HA -0.08 0.18 0.81 -0.75 4.35 4.51 1c2uA12 LEU 25 HB2 -0.09 -0.06 -0.01 -0.04 1.64 1.44 1c2uA12 LEU 25 HB3 -0.07 0.01 0.06 -0.04 1.64 1.60 1c2uA12 LEU 25 HG -0.09 -0.14 -0.14 -0.04 1.64 1.24 1c2uA12 LEU 25 HD13 -0.13 0.07 -0.10 -0.04 0.93 0.73 1c2uA12 LEU 25 HD23 -0.16 -0.03 -0.32 -0.04 0.89 0.34 1c2uA12 SER 26 H -0.20 0.05 0.09 -0.55 8.46 7.86 1c2uA12 SER 26 HA -0.32 0.10 0.32 -0.75 4.49 3.84 1c2uA12 SER 26 HB2 -0.02 -0.07 -0.18 -0.04 3.95 3.63 1c2uA12 SER 26 HB3 0.07 -0.10 -0.01 -0.04 3.93 3.84 1c2uA12 PHE 27 H -0.06 0.17 0.08 -0.55 8.34 7.98 1c2uA12 PHE 27 HA -0.09 0.11 0.70 -0.75 4.62 4.59 1c2uA12 PHE 27 HB2 -0.07 -0.10 0.07 -0.04 3.15 3.00 1c2uA12 PHE 27 HB3 -0.14 -0.11 0.02 -0.04 3.06 2.78 1c2uA12 PHE 27 HD2 -0.01 -0.10 -0.04 -0.04 7.28 7.09 1c2uA12 PHE 27 HE2 0.05 0.00 -0.01 -0.04 7.38 7.37 1c2uA12 PHE 27 HZ 0.04 0.02 -0.01 -0.04 7.32 7.32 1c2uA12 CYS 28 H 0.10 0.17 0.14 -0.55 8.50 8.36 1c2uA12 CYS 28 HA -0.07 0.10 0.56 -0.75 4.58 4.41 1c2uA12 CYS 28 HB2 -0.00 0.01 0.01 -0.04 2.97 2.94 1c2uA12 CYS 28 HB3 -0.03 0.02 -0.13 -0.04 2.97 2.79 1c2uA12 ARG 29 H -0.05 0.02 -0.06 -0.55 8.46 7.82 1c2uA12 ARG 29 HA -0.03 0.04 0.29 -0.75 4.34 3.88 1c2uA12 ARG 29 HB2 -0.06 0.14 -0.33 -0.04 1.90 1.61 1c2uA12 ARG 29 HB3 -0.06 -0.14 0.01 -0.04 1.80 1.57 1c2uA12 ARG 29 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.58 1c2uA12 ARG 29 HG3 -0.05 0.07 -0.01 -0.04 1.67 1.65 1c2uA12 ARG 29 HD2 -0.03 0.05 -0.36 -0.04 3.22 2.84 1c2uA12 ARG 29 HD3 -0.03 0.06 -0.09 -0.04 3.22 3.12 1c2uA12 LYS 30 H -0.05 0.18 0.01 -0.55 8.42 8.01 1c2uA12 LYS 30 HA -0.02 0.10 0.36 -0.75 4.32 4.01 1c2uA12 LYS 30 HB2 -0.04 -0.08 0.11 -0.04 1.87 1.83 1c2uA12 LYS 30 HB3 -0.03 0.21 0.14 -0.04 1.79 2.07 1c2uA12 LYS 30 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 1c2uA12 LYS 30 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 1c2uA12 LYS 30 HD2 -0.01 -0.01 0.15 -0.04 1.69 1.78 1c2uA12 LYS 30 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1c2uA12 LYS 30 HE2 -0.01 0.00 -0.11 -0.04 2.99 2.83 1c2uA12 LYS 30 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1c2uA12 THR 31 H -0.04 -0.12 -0.22 -0.55 8.28 7.35 1c2uA12 THR 31 HA -0.02 0.22 0.68 -0.75 4.39 4.52 1c2uA12 THR 31 HB -0.04 -0.24 0.07 -0.04 4.32 4.07 1c2uA12 THR 31 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 1c2uA12 CYS 32 H -0.03 0.14 -0.32 -0.55 8.50 7.74 1c2uA12 CYS 32 HA -0.03 0.13 0.64 -0.75 4.58 4.56 1c2uA12 CYS 32 HB2 -0.03 0.07 -0.08 -0.04 2.97 2.89 1c2uA12 CYS 32 HB3 -0.03 0.01 -0.03 -0.04 2.97 2.88 1c2uA12 GLY 33 H -0.02 0.09 0.00 -0.55 8.43 7.96 1c2uA12 GLY 33 HA2 -0.01 0.27 0.75 -0.51 4.01 4.51 1c2uA12 GLY 33 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 1c2uA12 THR 34 H -0.02 0.04 -0.49 -0.55 8.28 7.26 1c2uA12 THR 34 HA -0.01 0.29 0.65 -0.75 4.39 4.57 1c2uA12 THR 34 HB -0.00 -0.08 -0.16 -0.04 4.32 4.03 1c2uA12 THR 34 HG23 -0.01 -0.05 -0.20 -0.04 1.22 0.92