============================================================================= 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 -1.510 4.054 6.821 -99.200 -91.000 HIS 18 0.900 -7.284 2.248 1.272 -99.200 -91.000 TYR 22 0.840 -1.889 -6.773 -0.223 -99.200 -91.000 PHE 26 1.000 4.623 -0.239 5.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c2uA15 ARG 1 HA 0.03 -0.07 0.15 -0.75 4.34 3.70 1c2uA15 ARG 1 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 1c2uA15 ARG 1 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 1c2uA15 ARG 1 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 1c2uA15 ARG 1 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 1c2uA15 ARG 1 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 1c2uA15 ARG 1 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1c2uA15 SER 2 H 0.04 0.28 0.03 -0.55 8.46 8.26 1c2uA15 SER 2 HA 0.01 0.03 0.26 -0.75 4.49 4.04 1c2uA15 SER 2 HB2 0.01 0.19 0.04 -0.04 3.95 4.14 1c2uA15 SER 2 HB3 0.01 -0.05 -0.15 -0.04 3.93 3.70 1c2uA15 ILE 4 H -0.01 -0.02 0.02 -0.55 8.25 7.69 1c2uA15 ILE 4 HA 0.02 0.04 0.12 -0.75 4.18 3.61 1c2uA15 ILE 4 HB 0.05 -0.01 0.17 -0.04 1.89 2.06 1c2uA15 ILE 4 HG12 -0.03 -0.04 0.04 -0.04 1.49 1.42 1c2uA15 ILE 4 HG13 0.27 0.03 0.08 -0.04 1.21 1.54 1c2uA15 ILE 4 HG23 0.16 0.03 0.10 -0.04 0.93 1.18 1c2uA15 ILE 4 HD13 -0.15 -0.02 0.08 -0.04 0.88 0.75 1c2uA15 ASP 5 H -0.01 0.09 0.08 -0.55 8.40 8.01 1c2uA15 ASP 5 HA -0.02 0.22 0.55 -0.75 4.63 4.63 1c2uA15 ASP 5 HB2 -0.06 -0.05 0.14 -0.04 2.71 2.69 1c2uA15 ASP 5 HB3 -0.03 0.05 0.19 -0.04 2.70 2.87 1c2uA15 THR 6 H -0.04 0.19 -0.73 -0.55 8.28 7.15 1c2uA15 THR 6 HA -0.04 0.15 0.65 -0.75 4.39 4.40 1c2uA15 THR 6 HB -0.05 0.15 -0.14 -0.04 4.32 4.24 1c2uA15 THR 6 HG23 -0.04 -0.05 -0.02 -0.04 1.22 1.07 1c2uA15 ILE 7 H -0.01 -0.00 0.04 -0.55 8.25 7.73 1c2uA15 ILE 7 HA -0.01 0.21 0.66 -0.75 4.18 4.29 1c2uA15 ILE 7 HB -0.00 0.05 0.02 -0.04 1.89 1.92 1c2uA15 ILE 7 HG12 0.00 -0.11 0.10 -0.04 1.49 1.44 1c2uA15 ILE 7 HG13 0.01 0.08 0.03 -0.04 1.21 1.29 1c2uA15 ILE 7 HG23 0.00 0.01 -0.00 -0.04 0.93 0.90 1c2uA15 ILE 7 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 1c2uA15 PRO 8 HA -0.01 0.13 0.46 -0.51 4.44 4.51 1c2uA15 PRO 8 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 1c2uA15 PRO 8 HB3 -0.01 0.17 0.07 -0.04 2.02 2.20 1c2uA15 PRO 8 HG2 -0.03 -0.09 0.04 -0.04 2.03 1.91 1c2uA15 PRO 8 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1c2uA15 PRO 8 HD2 -0.02 -0.23 0.16 -0.04 3.68 3.56 1c2uA15 PRO 8 HD3 -0.01 0.22 0.09 -0.04 3.65 3.90 1c2uA15 LYS 9 H -0.01 0.36 0.26 -0.55 8.42 8.48 1c2uA15 LYS 9 HA -0.01 0.06 0.32 -0.75 4.32 3.94 1c2uA15 LYS 9 HB2 -0.01 0.12 0.15 -0.04 1.87 2.09 1c2uA15 LYS 9 HB3 -0.01 -0.05 0.23 -0.04 1.79 1.92 1c2uA15 LYS 9 HG2 -0.01 0.03 0.04 -0.04 1.46 1.49 1c2uA15 LYS 9 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 1c2uA15 LYS 9 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.68 1c2uA15 LYS 9 HD3 -0.00 -0.02 0.13 -0.04 1.68 1.74 1c2uA15 LYS 9 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 1c2uA15 LYS 9 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.93 1c2uA15 SER 10 H -0.02 0.54 0.11 -0.55 8.46 8.54 1c2uA15 SER 10 HA -0.01 0.17 0.65 -0.75 4.49 4.55 1c2uA15 SER 10 HB2 -0.01 0.00 -0.05 -0.04 3.95 3.85 1c2uA15 SER 10 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 1c2uA15 ARG 11 H -0.01 0.21 -0.03 -0.55 8.46 8.08 1c2uA15 ARG 11 HA -0.01 0.08 0.80 -0.75 4.34 4.46 1c2uA15 ARG 11 HB2 -0.00 0.10 -0.08 -0.04 1.90 1.88 1c2uA15 ARG 11 HB3 -0.01 0.02 0.12 -0.04 1.80 1.90 1c2uA15 ARG 11 HG2 -0.01 -0.07 -0.10 -0.04 1.67 1.45 1c2uA15 ARG 11 HG3 0.00 0.07 -0.04 -0.04 1.67 1.66 1c2uA15 ARG 11 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1c2uA15 ARG 11 HD3 0.00 0.05 0.00 -0.04 3.22 3.23 1c2uA15 CYS 12 H -0.04 0.34 -0.17 -0.55 8.50 8.08 1c2uA15 CYS 12 HA -0.07 0.06 0.66 -0.75 4.58 4.47 1c2uA15 CYS 12 HB2 -0.06 -0.14 -0.16 -0.04 2.97 2.57 1c2uA15 CYS 12 HB3 -0.04 0.16 -0.20 -0.04 2.97 2.84 1c2uA15 THR 13 H -0.18 0.07 0.15 -0.55 8.28 7.77 1c2uA15 THR 13 HA -0.43 0.18 0.55 -0.75 4.39 3.93 1c2uA15 THR 13 HB -0.52 0.12 0.06 -0.04 4.32 3.93 1c2uA15 THR 13 HG23 -0.03 0.06 -0.38 -0.04 1.22 0.83 1c2uA15 ALA 14 H -0.79 0.27 0.04 -0.55 8.40 7.37 1c2uA15 ALA 14 HA -0.23 0.06 0.32 -0.75 4.34 3.73 1c2uA15 ALA 14 HB3 -0.01 0.08 0.16 -0.04 1.41 1.60 1c2uA15 PHE 15 H -1.33 -0.04 -0.77 -0.55 8.34 5.64 1c2uA15 PHE 15 HA -0.07 0.15 0.48 -0.75 4.62 4.42 1c2uA15 PHE 15 HB2 -0.02 0.06 -0.04 -0.04 3.15 3.10 1c2uA15 PHE 15 HB3 0.02 0.08 0.11 -0.04 3.06 3.23 1c2uA15 PHE 15 HD2 -0.01 0.10 -0.10 -0.04 7.28 7.23 1c2uA15 PHE 15 HE2 -0.05 0.06 0.03 -0.04 7.38 7.38 1c2uA15 PHE 15 HZ -0.15 0.04 0.03 -0.04 7.32 7.20 1c2uA15 GLN 16 H -0.39 0.24 -0.76 -0.55 8.47 7.01 1c2uA15 GLN 16 HA -0.17 0.14 0.41 -0.75 4.36 3.98 1c2uA15 GLN 16 HB2 -0.03 0.03 -0.07 -0.04 2.15 2.04 1c2uA15 GLN 16 HB3 0.06 0.15 0.12 -0.04 2.02 2.31 1c2uA15 GLN 16 HG2 0.04 0.13 -0.59 -0.04 2.40 1.93 1c2uA15 GLN 16 HG3 -0.13 -0.23 -0.06 -0.04 2.39 1.93 1c2uA15 GLN 16 HE21 0.06 0.06 -0.07 -0.04 6.97 6.98 1c2uA15 GLN 16 HE22 0.03 0.04 -0.10 -0.04 7.69 7.62 1c2uA15 CYS 17 H -0.19 0.19 0.25 -0.55 8.50 8.20 1c2uA15 CYS 17 HA -0.07 0.11 0.43 -0.75 4.58 4.29 1c2uA15 CYS 17 HB2 -0.17 -0.02 -0.01 -0.04 2.97 2.73 1c2uA15 CYS 17 HB3 -0.12 -0.02 -0.03 -0.04 2.97 2.76 1c2uA15 LYS 18 H -0.21 0.07 -0.42 -0.55 8.42 7.31 1c2uA15 LYS 18 HA -0.04 0.25 0.47 -0.75 4.32 4.24 1c2uA15 LYS 18 HB2 -0.08 -0.36 -0.49 -0.04 1.87 0.90 1c2uA15 LYS 18 HB3 -0.11 0.02 -0.06 -0.04 1.79 1.60 1c2uA15 LYS 18 HG2 -0.05 0.01 0.05 -0.04 1.46 1.43 1c2uA15 LYS 18 HG3 -0.08 -0.00 -0.08 -0.04 1.46 1.26 1c2uA15 LYS 18 HD2 -0.04 0.07 -0.10 -0.04 1.69 1.58 1c2uA15 LYS 18 HD3 -0.04 -0.07 -0.41 -0.04 1.68 1.12 1c2uA15 LYS 18 HE2 -0.01 0.11 0.13 -0.04 2.99 3.19 1c2uA15 LYS 18 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1c2uA15 HIS 19 H -0.20 0.26 -0.08 -0.55 8.41 7.84 1c2uA15 HIS 19 HA 0.06 0.27 0.46 -0.75 4.63 4.66 1c2uA15 HIS 19 HB2 0.03 -0.10 0.14 -0.04 3.26 3.30 1c2uA15 HIS 19 HB3 0.07 0.03 0.08 -0.04 3.20 3.34 1c2uA15 HIS 19 HD2 0.10 -0.02 0.03 -0.04 6.97 7.03 1c2uA15 HIS 19 HE1 0.04 0.00 0.02 -0.04 7.75 7.77 1c2uA15 SER 20 H 0.16 0.15 -0.05 -0.55 8.46 8.18 1c2uA15 SER 20 HA 0.25 0.06 0.61 -0.75 4.49 4.66 1c2uA15 SER 20 HB2 0.11 0.04 0.22 -0.04 3.95 4.28 1c2uA15 SER 20 HB3 0.21 0.04 0.11 -0.04 3.93 4.25 1c2uA15 ALA 21 H -0.36 0.42 0.32 -0.55 8.40 8.23 1c2uA15 ALA 21 HA -0.69 0.03 0.26 -0.75 4.34 3.18 1c2uA15 ALA 21 HB3 -0.16 0.08 -0.07 -0.04 1.41 1.22 1c2uA15 LYS 22 H -0.28 0.48 0.36 -0.55 8.42 8.44 1c2uA15 LYS 22 HA -0.14 -0.00 0.36 -0.75 4.32 3.78 1c2uA15 LYS 22 HB2 0.11 0.00 0.19 -0.04 1.87 2.13 1c2uA15 LYS 22 HB3 0.03 0.07 0.28 -0.04 1.79 2.13 1c2uA15 LYS 22 HG2 0.15 -0.03 0.24 -0.04 1.46 1.78 1c2uA15 LYS 22 HG3 0.16 0.08 -0.02 -0.04 1.46 1.64 1c2uA15 LYS 22 HD2 0.28 -0.01 0.05 -0.04 1.69 1.97 1c2uA15 LYS 22 HD3 0.21 0.02 0.08 -0.04 1.68 1.96 1c2uA15 LYS 22 HE2 0.21 0.00 0.02 -0.04 2.99 3.19 1c2uA15 LYS 22 HE3 0.30 -0.02 0.04 -0.04 2.99 3.27 1c2uA15 TYR 23 H -0.50 0.07 -0.25 -0.55 8.29 7.06 1c2uA15 TYR 23 HA -0.10 0.15 0.25 -0.75 4.56 4.10 1c2uA15 TYR 23 HB2 -0.03 0.05 0.07 -0.04 3.06 3.12 1c2uA15 TYR 23 HB3 -0.02 0.00 0.05 -0.04 2.98 2.96 1c2uA15 TYR 23 HD2 0.00 0.05 -0.14 -0.04 7.15 7.02 1c2uA15 TYR 23 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 1c2uA15 ARG 24 H -0.32 0.43 -1.01 -0.55 8.46 7.00 1c2uA15 ARG 24 HA -0.02 0.18 0.81 -0.75 4.34 4.56 1c2uA15 ARG 24 HB2 -0.26 0.09 0.12 -0.04 1.90 1.81 1c2uA15 ARG 24 HB3 -0.09 -0.02 -0.07 -0.04 1.80 1.58 1c2uA15 ARG 24 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 1c2uA15 ARG 24 HG3 0.08 0.01 -0.26 -0.04 1.67 1.46 1c2uA15 ARG 24 HD2 0.05 0.00 -0.06 -0.04 3.22 3.18 1c2uA15 ARG 24 HD3 -0.17 -0.07 -0.16 -0.04 3.22 2.78 1c2uA15 LEU 25 H -0.16 0.31 0.01 -0.55 8.37 7.98 1c2uA15 LEU 25 HA -0.07 0.20 0.74 -0.75 4.35 4.47 1c2uA15 LEU 25 HB2 -0.07 -0.01 -0.12 -0.04 1.64 1.40 1c2uA15 LEU 25 HB3 -0.06 0.03 -0.03 -0.04 1.64 1.55 1c2uA15 LEU 25 HG -0.08 -0.22 -0.41 -0.04 1.64 0.89 1c2uA15 LEU 25 HD13 -0.11 0.08 -0.12 -0.04 0.93 0.74 1c2uA15 LEU 25 HD23 -0.13 -0.03 -0.40 -0.04 0.89 0.30 1c2uA15 SER 26 H -0.16 0.08 0.02 -0.55 8.46 7.86 1c2uA15 SER 26 HA -0.30 0.10 0.34 -0.75 4.49 3.87 1c2uA15 SER 26 HB2 -0.08 -0.12 -0.13 -0.04 3.95 3.58 1c2uA15 SER 26 HB3 -0.20 -0.04 -0.02 -0.04 3.93 3.63 1c2uA15 PHE 27 H -0.07 0.09 0.11 -0.55 8.34 7.92 1c2uA15 PHE 27 HA -0.08 0.13 0.73 -0.75 4.62 4.65 1c2uA15 PHE 27 HB2 -0.08 -0.05 0.08 -0.04 3.15 3.07 1c2uA15 PHE 27 HB3 -0.15 -0.16 0.03 -0.04 3.06 2.73 1c2uA15 PHE 27 HD2 -0.01 -0.07 0.02 -0.04 7.28 7.18 1c2uA15 PHE 27 HE2 0.04 0.01 -0.00 -0.04 7.38 7.38 1c2uA15 PHE 27 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 1c2uA15 CYS 28 H 0.09 0.22 0.17 -0.55 8.50 8.43 1c2uA15 CYS 28 HA -0.07 0.07 0.71 -0.75 4.58 4.54 1c2uA15 CYS 28 HB2 -0.02 0.07 0.01 -0.04 2.97 3.00 1c2uA15 CYS 28 HB3 -0.04 0.04 -0.15 -0.04 2.97 2.78 1c2uA15 ARG 29 H -0.06 -0.05 0.12 -0.55 8.46 7.92 1c2uA15 ARG 29 HA -0.03 -0.08 0.34 -0.75 4.34 3.81 1c2uA15 ARG 29 HB2 -0.05 0.18 -0.07 -0.04 1.90 1.93 1c2uA15 ARG 29 HB3 -0.05 0.08 -0.12 -0.04 1.80 1.67 1c2uA15 ARG 29 HG2 -0.03 -0.14 0.12 -0.04 1.67 1.58 1c2uA15 ARG 29 HG3 -0.03 0.12 0.03 -0.04 1.67 1.74 1c2uA15 ARG 29 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1c2uA15 ARG 29 HD3 -0.02 0.07 -0.01 -0.04 3.22 3.21 1c2uA15 LYS 30 H -0.05 0.02 0.12 -0.55 8.42 7.96 1c2uA15 LYS 30 HA -0.03 0.24 0.69 -0.75 4.32 4.48 1c2uA15 LYS 30 HB2 -0.04 0.04 0.21 -0.04 1.87 2.04 1c2uA15 LYS 30 HB3 -0.02 0.11 0.06 -0.04 1.79 1.90 1c2uA15 LYS 30 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.39 1c2uA15 LYS 30 HG3 -0.02 0.04 0.06 -0.04 1.46 1.50 1c2uA15 LYS 30 HD2 -0.01 0.02 0.04 -0.04 1.69 1.69 1c2uA15 LYS 30 HD3 -0.02 0.00 0.15 -0.04 1.68 1.78 1c2uA15 LYS 30 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1c2uA15 LYS 30 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 1c2uA15 THR 31 H -0.04 -0.14 0.16 -0.55 8.28 7.71 1c2uA15 THR 31 HA -0.02 0.26 0.69 -0.75 4.39 4.57 1c2uA15 THR 31 HB -0.05 -0.22 0.24 -0.04 4.32 4.25 1c2uA15 THR 31 HG23 -0.03 -0.02 0.07 -0.04 1.22 1.19 1c2uA15 CYS 32 H -0.04 -0.32 -0.12 -0.55 8.50 7.47 1c2uA15 CYS 32 HA -0.03 0.24 0.48 -0.75 4.58 4.52 1c2uA15 CYS 32 HB2 -0.03 0.01 -0.28 -0.04 2.97 2.63 1c2uA15 CYS 32 HB3 -0.04 0.11 -0.05 -0.04 2.97 2.94 1c2uA15 GLY 33 H -0.03 0.14 -0.39 -0.55 8.43 7.61 1c2uA15 GLY 33 HA2 -0.02 0.12 0.29 -0.51 4.01 3.89 1c2uA15 GLY 33 HA3 -0.02 0.10 0.24 -0.51 4.01 3.82 1c2uA15 THR 34 H -0.02 -0.21 -0.81 -0.55 8.28 6.70 1c2uA15 THR 34 HA -0.01 0.27 0.57 -0.75 4.39 4.47 1c2uA15 THR 34 HB -0.01 0.20 -0.15 -0.04 4.32 4.31 1c2uA15 THR 34 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04