============================================================================= 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 15 1.000 1.607 -11.199 6.384 -99.200 -91.000 HIS 19 0.900 9.601 -9.461 1.002 -99.200 -91.000 TYR 22 0.840 -1.012 -6.035 -3.890 -99.200 -91.000 PHE 26 1.000 -1.497 -0.434 -6.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1beiA10 ARG 1 HA -0.01 -0.04 0.15 -0.75 4.34 3.69 1beiA10 ARG 1 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 1beiA10 ARG 1 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1beiA10 ARG 1 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 1beiA10 ARG 1 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 1beiA10 ARG 1 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 1beiA10 ARG 1 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1beiA10 SER 2 H -0.01 0.28 0.16 -0.55 8.46 8.34 1beiA10 SER 2 HA -0.01 0.10 0.69 -0.75 4.49 4.51 1beiA10 SER 2 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.84 1beiA10 SER 2 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1beiA10 CYS 3 H -0.01 0.35 0.20 -0.55 8.50 8.50 1beiA10 CYS 3 HA -0.02 0.13 0.59 -0.75 4.58 4.53 1beiA10 CYS 3 HB2 -0.02 0.03 0.06 -0.04 2.97 3.00 1beiA10 CYS 3 HB3 -0.02 0.12 -0.25 -0.04 2.97 2.79 1beiA10 ILE 4 H -0.02 0.32 0.20 -0.55 8.25 8.20 1beiA10 ILE 4 HA -0.00 0.06 0.80 -0.75 4.18 4.29 1beiA10 ILE 4 HB -0.00 0.07 0.11 -0.04 1.89 2.03 1beiA10 ILE 4 HG12 -0.01 0.01 -0.03 -0.04 1.49 1.42 1beiA10 ILE 4 HG13 -0.01 -0.09 0.07 -0.04 1.21 1.13 1beiA10 ILE 4 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.70 1beiA10 ILE 4 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.66 1beiA10 ASP 5 H 0.01 0.09 0.18 -0.55 8.40 8.13 1beiA10 ASP 5 HA 0.03 0.18 0.54 -0.75 4.63 4.62 1beiA10 ASP 5 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 1beiA10 ASP 5 HB3 0.04 0.05 0.27 -0.04 2.70 3.02 1beiA10 THR 6 H 0.07 0.61 0.37 -0.55 8.28 8.78 1beiA10 THR 6 HA 0.03 0.09 0.51 -0.75 4.39 4.27 1beiA10 THR 6 HB 0.01 0.12 -0.13 -0.04 4.32 4.29 1beiA10 THR 6 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 1beiA10 ILE 7 H 0.06 0.07 0.19 -0.55 8.25 8.02 1beiA10 ILE 7 HA 0.06 0.26 0.83 -0.75 4.18 4.58 1beiA10 ILE 7 HB 0.21 -0.01 -0.23 -0.04 1.89 1.82 1beiA10 ILE 7 HG12 0.07 -0.09 -0.16 -0.04 1.49 1.26 1beiA10 ILE 7 HG13 -0.08 0.13 -0.05 -0.04 1.21 1.18 1beiA10 ILE 7 HG23 0.07 -0.05 -0.42 -0.04 0.93 0.49 1beiA10 ILE 7 HD13 0.04 0.02 0.03 -0.04 0.88 0.93 1beiA10 PRO 8 HA -0.03 0.14 0.75 -0.51 4.44 4.79 1beiA10 PRO 8 HB2 -0.07 -0.05 0.06 -0.04 2.28 2.18 1beiA10 PRO 8 HB3 -0.04 0.13 0.13 -0.04 2.02 2.20 1beiA10 PRO 8 HG2 -0.13 -0.11 0.20 -0.04 2.03 1.94 1beiA10 PRO 8 HG3 -0.08 0.13 0.09 -0.04 2.03 2.14 1beiA10 PRO 8 HD2 -0.04 0.12 0.24 -0.04 3.68 3.95 1beiA10 PRO 8 HD3 -0.02 0.21 0.07 -0.04 3.65 3.87 1beiA10 LYS 9 H -0.03 0.31 0.06 -0.55 8.42 8.20 1beiA10 LYS 9 HA -0.03 0.07 0.24 -0.75 4.32 3.83 1beiA10 LYS 9 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1beiA10 LYS 9 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.69 1beiA10 LYS 9 HG2 -0.03 0.04 0.00 -0.04 1.46 1.42 1beiA10 LYS 9 HG3 -0.03 0.08 0.02 -0.04 1.46 1.50 1beiA10 LYS 9 HD2 -0.06 -0.01 -0.12 -0.04 1.69 1.46 1beiA10 LYS 9 HD3 -0.09 -0.09 -0.57 -0.04 1.68 0.89 1beiA10 LYS 9 HE2 -0.09 -0.15 -0.02 -0.04 2.99 2.69 1beiA10 LYS 9 HE3 -0.07 0.33 -0.05 -0.04 2.99 3.16 1beiA10 SER 10 H -0.07 0.01 -0.60 -0.55 8.46 7.25 1beiA10 SER 10 HA -0.11 0.08 0.24 -0.75 4.49 3.94 1beiA10 SER 10 HB2 -0.06 -0.03 0.02 -0.04 3.95 3.84 1beiA10 SER 10 HB3 -0.08 0.05 -0.09 -0.04 3.93 3.76 1beiA10 ARG 11 H -0.16 0.59 -0.39 -0.55 8.46 7.95 1beiA10 ARG 11 HA -0.25 0.11 0.65 -0.75 4.34 4.10 1beiA10 ARG 11 HB2 -0.32 -0.02 0.12 -0.04 1.90 1.64 1beiA10 ARG 11 HB3 -0.55 -0.00 -0.01 -0.04 1.80 1.20 1beiA10 ARG 11 HG2 -1.18 0.00 0.03 -0.04 1.67 0.48 1beiA10 ARG 11 HG3 -1.42 -0.01 0.07 -0.04 1.67 0.27 1beiA10 ARG 11 HD2 -0.24 0.00 0.02 -0.04 3.22 2.97 1beiA10 ARG 11 HD3 -0.27 -0.00 0.02 -0.04 3.22 2.94 1beiA10 CYS 12 H -0.14 0.14 -0.38 -0.55 8.50 7.58 1beiA10 CYS 12 HA 0.04 0.04 0.39 -0.75 4.58 4.30 1beiA10 CYS 12 HB2 -0.02 0.06 0.07 -0.04 2.97 3.04 1beiA10 CYS 12 HB3 0.04 -0.02 -0.06 -0.04 2.97 2.90 1beiA10 THR 13 H -0.14 0.28 -1.22 -0.55 8.28 6.65 1beiA10 THR 13 HA -0.27 0.12 0.43 -0.75 4.39 3.91 1beiA10 THR 13 HB -0.46 0.12 0.12 -0.04 4.32 4.06 1beiA10 THR 13 HG23 -0.11 -0.03 0.06 -0.04 1.22 1.10 1beiA10 ALA 14 H -0.31 0.21 0.17 -0.55 8.40 7.92 1beiA10 ALA 14 HA -0.01 0.17 0.30 -0.75 4.34 4.05 1beiA10 ALA 14 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1beiA10 PHE 15 H -0.21 0.04 -0.54 -0.55 8.34 7.08 1beiA10 PHE 15 HA 0.10 0.08 0.31 -0.75 4.62 4.35 1beiA10 PHE 15 HB2 0.04 0.03 -0.00 -0.04 3.15 3.19 1beiA10 PHE 15 HB3 0.05 0.05 0.02 -0.04 3.06 3.14 1beiA10 PHE 15 HD2 0.02 0.01 -0.00 -0.04 7.28 7.26 1beiA10 PHE 15 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1beiA10 PHE 15 HZ 0.00 0.03 0.02 -0.04 7.32 7.33 1beiA10 GLN 16 H 0.12 0.40 -0.20 -0.55 8.47 8.24 1beiA10 GLN 16 HA 0.19 0.06 0.42 -0.75 4.36 4.28 1beiA10 GLN 16 HB2 0.14 0.13 0.19 -0.04 2.15 2.56 1beiA10 GLN 16 HB3 0.35 -0.07 0.13 -0.04 2.02 2.39 1beiA10 GLN 16 HG2 0.20 -0.18 -0.07 -0.04 2.40 2.31 1beiA10 GLN 16 HG3 0.04 0.08 0.15 -0.04 2.39 2.63 1beiA10 GLN 16 HE21 0.16 -0.00 -0.06 -0.04 6.97 7.03 1beiA10 GLN 16 HE22 0.16 -0.01 0.02 -0.04 7.69 7.82 1beiA10 CYS 17 H 0.07 0.58 -0.38 -0.55 8.50 8.22 1beiA10 CYS 17 HA 0.06 -0.06 0.30 -0.75 4.58 4.13 1beiA10 CYS 17 HB2 0.01 0.11 -0.39 -0.04 2.97 2.66 1beiA10 CYS 17 HB3 0.02 0.05 -0.05 -0.04 2.97 2.95 1beiA10 LYS 18 H 0.08 0.08 -0.82 -0.55 8.42 7.21 1beiA10 LYS 18 HA -0.07 0.18 0.84 -0.75 4.32 4.52 1beiA10 LYS 18 HB2 0.05 0.08 -0.03 -0.04 1.87 1.93 1beiA10 LYS 18 HB3 0.08 0.03 0.09 -0.04 1.79 1.96 1beiA10 LYS 18 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1beiA10 LYS 18 HG3 -0.36 -0.02 -0.06 -0.04 1.46 0.98 1beiA10 LYS 18 HD2 -0.05 0.06 0.04 -0.04 1.69 1.70 1beiA10 LYS 18 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1beiA10 LYS 18 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1beiA10 LYS 18 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1beiA10 HIS 19 H 0.15 0.57 0.13 -0.55 8.41 8.72 1beiA10 HIS 19 HA 0.03 0.16 0.79 -0.75 4.63 4.85 1beiA10 HIS 19 HB2 0.06 0.08 0.16 -0.04 3.26 3.53 1beiA10 HIS 19 HB3 0.03 -0.05 0.22 -0.04 3.20 3.35 1beiA10 HIS 19 HD2 0.06 0.10 0.06 -0.04 6.97 7.15 1beiA10 HIS 19 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1beiA10 SER 20 H 0.05 0.41 -0.35 -0.55 8.46 8.02 1beiA10 SER 20 HA -0.04 0.09 0.68 -0.75 4.49 4.46 1beiA10 SER 20 HB2 0.19 0.04 0.28 -0.04 3.95 4.42 1beiA10 SER 20 HB3 -0.09 -0.06 0.17 -0.04 3.93 3.92 1beiA10 MET 21 H -0.04 0.24 -0.08 -0.55 8.47 8.04 1beiA10 MET 21 HA 0.01 0.08 0.13 -0.75 4.52 3.98 1beiA10 MET 21 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 1beiA10 MET 21 HB3 0.02 -0.00 0.08 -0.04 2.03 2.09 1beiA10 MET 21 HG2 -0.00 0.06 -0.08 -0.04 2.63 2.56 1beiA10 MET 21 HG3 -0.01 0.04 -0.01 -0.04 2.56 2.54 1beiA10 MET 21 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 1beiA10 TYR 23 H -0.19 0.53 0.15 -0.55 8.29 8.23 1beiA10 TYR 23 HA -0.31 -0.11 0.37 -0.75 4.56 3.76 1beiA10 TYR 23 HB2 -0.04 0.05 -0.04 -0.04 3.06 3.00 1beiA10 TYR 23 HB3 -0.05 -0.10 -0.16 -0.04 2.98 2.63 1beiA10 TYR 23 HD2 -0.25 0.01 0.03 -0.04 7.15 6.90 1beiA10 TYR 23 HE2 -0.14 0.01 0.03 -0.04 6.85 6.70 1beiA10 ARG 24 H 0.15 0.42 -0.25 -0.55 8.46 8.23 1beiA10 ARG 24 HA 0.11 0.00 0.13 -0.75 4.34 3.83 1beiA10 ARG 24 HB2 0.08 0.02 -0.03 -0.04 1.90 1.92 1beiA10 ARG 24 HB3 0.06 -0.01 -0.16 -0.04 1.80 1.65 1beiA10 ARG 24 HG2 0.04 0.01 -0.31 -0.04 1.67 1.38 1beiA10 ARG 24 HG3 0.05 -0.10 -0.05 -0.04 1.67 1.54 1beiA10 ARG 24 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.08 1beiA10 ARG 24 HD3 0.03 -0.07 0.09 -0.04 3.22 3.23 1beiA10 LEU 25 H 0.17 0.44 -0.53 -0.55 8.37 7.91 1beiA10 LEU 25 HA 0.06 0.08 0.33 -0.75 4.35 4.06 1beiA10 LEU 25 HB2 0.10 -0.01 0.17 -0.04 1.64 1.86 1beiA10 LEU 25 HB3 0.29 -0.06 0.18 -0.04 1.64 2.01 1beiA10 LEU 25 HG -0.01 0.00 -0.31 -0.04 1.64 1.29 1beiA10 LEU 25 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1beiA10 LEU 25 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 1beiA10 SER 26 H 0.15 0.11 0.07 -0.55 8.46 8.24 1beiA10 SER 26 HA -0.09 0.18 0.69 -0.75 4.49 4.52 1beiA10 SER 26 HB2 -0.16 0.06 -0.15 -0.04 3.95 3.66 1beiA10 SER 26 HB3 -0.54 -0.01 -0.02 -0.04 3.93 3.32 1beiA10 PHE 27 H 0.35 0.29 0.11 -0.55 8.34 8.54 1beiA10 PHE 27 HA 0.04 0.23 0.81 -0.75 4.62 4.93 1beiA10 PHE 27 HB2 0.14 -0.01 0.12 -0.04 3.15 3.36 1beiA10 PHE 27 HB3 0.09 -0.00 0.00 -0.04 3.06 3.11 1beiA10 PHE 27 HD2 0.05 0.07 0.11 -0.04 7.28 7.46 1beiA10 PHE 27 HE2 -0.01 0.04 -0.09 -0.04 7.38 7.28 1beiA10 PHE 27 HZ -0.02 0.02 -0.08 -0.04 7.32 7.19 1beiA10 CYS 28 H 0.25 0.70 -0.08 -0.55 8.50 8.81 1beiA10 CYS 28 HA 0.08 0.06 0.73 -0.75 4.58 4.70 1beiA10 CYS 28 HB2 0.08 0.08 -0.12 -0.04 2.97 2.98 1beiA10 CYS 28 HB3 0.06 0.01 -0.11 -0.04 2.97 2.89 1beiA10 ARG 29 H 0.05 0.23 -0.82 -0.55 8.46 7.36 1beiA10 ARG 29 HA 0.02 0.22 0.20 -0.75 4.34 4.02 1beiA10 ARG 29 HB2 0.00 -0.09 -0.44 -0.04 1.90 1.33 1beiA10 ARG 29 HB3 -0.00 0.04 -0.27 -0.04 1.80 1.53 1beiA10 ARG 29 HG2 -0.02 0.06 -0.02 -0.04 1.67 1.64 1beiA10 ARG 29 HG3 -0.02 -0.15 -0.30 -0.04 1.67 1.15 1beiA10 ARG 29 HD2 -0.05 0.32 0.03 -0.04 3.22 3.47 1beiA10 ARG 29 HD3 -0.03 -0.28 0.02 -0.04 3.22 2.89 1beiA10 LYS 30 H 0.01 -0.00 -0.26 -0.55 8.42 7.61 1beiA10 LYS 30 HA 0.01 0.27 0.78 -0.75 4.32 4.63 1beiA10 LYS 30 HB2 0.01 -0.12 0.07 -0.04 1.87 1.79 1beiA10 LYS 30 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 1beiA10 LYS 30 HG2 0.00 -0.02 -0.31 -0.04 1.46 1.08 1beiA10 LYS 30 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 1beiA10 LYS 30 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1beiA10 LYS 30 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 1beiA10 LYS 30 HE2 -0.00 0.13 0.07 -0.04 2.99 3.14 1beiA10 LYS 30 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1beiA10 THR 31 H 0.02 -0.14 -0.14 -0.55 8.28 7.47 1beiA10 THR 31 HA 0.00 0.04 0.29 -0.75 4.39 3.97 1beiA10 THR 31 HB 0.03 -0.18 0.03 -0.04 4.32 4.16 1beiA10 THR 31 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 1beiA10 CYS 32 H 0.02 0.23 -0.87 -0.55 8.50 7.33 1beiA10 CYS 32 HA 0.01 0.12 0.84 -0.75 4.58 4.80 1beiA10 CYS 32 HB2 0.04 0.10 -0.02 -0.04 2.97 3.05 1beiA10 CYS 32 HB3 0.03 0.07 -0.16 -0.04 2.97 2.87 1beiA10 GLY 33 H 0.02 0.03 -0.07 -0.55 8.43 7.86 1beiA10 GLY 33 HA2 0.01 0.02 0.40 -0.51 4.01 3.92 1beiA10 GLY 33 HA3 0.01 0.14 0.90 -0.51 4.01 4.55 1beiA10 THR 34 H 0.01 0.56 0.37 -0.55 8.28 8.68 1beiA10 THR 34 HA 0.01 0.14 0.80 -0.75 4.39 4.58 1beiA10 THR 34 HB 0.01 -0.01 0.01 -0.04 4.32 4.28 1beiA10 THR 34 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.07 1beiA10 CYS 35 H 0.00 0.14 0.02 -0.55 8.50 8.12 1beiA10 CYS 35 HA -0.00 0.26 0.61 -0.75 4.58 4.69 1beiA10 CYS 35 HB2 -0.01 0.03 -0.05 -0.04 2.97 2.90 1beiA10 CYS 35 HB3 -0.01 0.09 -0.11 -0.04 2.97 2.89