============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 1 0.840 -14.887 11.166 4.308 -99.200 -91.000 PHE 3 1.000 -5.054 11.719 -2.865 -99.200 -91.000 PHE 12 1.000 -7.535 6.284 2.735 -99.200 -91.000 HIS 17 0.900 -6.002 11.858 7.419 -99.200 -91.000 HIS 21 0.900 -5.347 2.564 3.278 -99.200 -91.000 HIS 25 0.900 -4.241 0.029 -0.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA4 TYR 1 H 0.05 0.00 0.02 -0.55 8.29 7.81 1rimA4 TYR 1 HA 0.05 -0.02 -0.25 -0.75 4.56 3.59 1rimA4 TYR 1 HB2 0.00 -0.01 0.07 -0.04 3.06 3.07 1rimA4 TYR 1 HB3 -0.00 0.04 -0.19 -0.04 2.98 2.78 1rimA4 TYR 1 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.09 1rimA4 TYR 1 HE2 -0.00 -0.02 0.03 -0.04 6.85 6.82 1rimA4 LYS 2 H 0.16 0.34 0.12 -0.55 8.42 8.48 1rimA4 LYS 2 HA 0.11 0.14 0.62 -0.75 4.32 4.44 1rimA4 LYS 2 HB2 0.08 -0.02 -0.16 -0.04 1.87 1.72 1rimA4 LYS 2 HB3 0.12 -0.03 0.20 -0.04 1.79 2.04 1rimA4 LYS 2 HG2 0.06 0.11 0.11 -0.04 1.46 1.70 1rimA4 LYS 2 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1rimA4 LYS 2 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 1rimA4 LYS 2 HD3 0.06 -0.01 0.06 -0.04 1.68 1.75 1rimA4 LYS 2 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1rimA4 LYS 2 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1rimA4 PHE 3 H 0.23 0.24 -0.03 -0.55 8.34 8.23 1rimA4 PHE 3 HA 0.07 0.12 0.61 -0.75 4.62 4.66 1rimA4 PHE 3 HB2 0.07 -0.03 -0.54 -0.04 3.15 2.61 1rimA4 PHE 3 HB3 0.15 -0.10 -0.15 -0.04 3.06 2.92 1rimA4 PHE 3 HD2 0.03 0.09 -0.07 -0.04 7.28 7.29 1rimA4 PHE 3 HE2 0.01 0.02 0.01 -0.04 7.38 7.37 1rimA4 PHE 3 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1rimA4 ALA 4 H -0.20 0.21 0.09 -0.55 8.40 7.96 1rimA4 ALA 4 HA 0.17 0.48 1.04 -0.75 4.34 5.27 1rimA4 ALA 4 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30 1rimA4 CYS 5 H 0.19 0.25 0.12 -0.55 8.50 8.51 1rimA4 CYS 5 HA 0.17 0.05 0.41 -0.75 4.58 4.46 1rimA4 CYS 5 HB2 0.25 -0.04 0.13 -0.04 2.97 3.27 1rimA4 CYS 5 HB3 0.48 -0.04 0.13 -0.04 2.97 3.49 1rimA4 PRO 6 HA 0.04 0.13 0.38 -0.51 4.44 4.47 1rimA4 PRO 6 HB2 0.04 0.05 0.01 -0.04 2.28 2.34 1rimA4 PRO 6 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1rimA4 PRO 6 HG2 0.07 0.03 0.03 -0.04 2.03 2.11 1rimA4 PRO 6 HG3 0.06 0.04 0.06 -0.04 2.03 2.15 1rimA4 PRO 6 HD2 0.19 -0.00 0.22 -0.04 3.68 4.04 1rimA4 PRO 6 HD3 0.10 0.15 0.19 -0.04 3.65 4.05 1rimA4 GLU 7 H 0.22 -0.10 -0.38 -0.55 8.60 7.79 1rimA4 GLU 7 HA 0.08 0.23 0.85 -0.75 4.29 4.70 1rimA4 GLU 7 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.02 1rimA4 GLU 7 HB3 0.25 -0.07 -0.01 -0.04 1.99 2.12 1rimA4 GLU 7 HG2 -0.01 0.05 -0.04 -0.04 2.34 2.30 1rimA4 GLU 7 HG3 0.09 0.00 -0.07 -0.04 2.34 2.31 1rimA4 CYS 8 H 0.36 -0.10 -0.00 -0.55 8.50 8.22 1rimA4 CYS 8 HA 0.09 0.28 0.82 -0.75 4.58 5.02 1rimA4 CYS 8 HB2 0.00 0.03 0.13 -0.04 2.97 3.09 1rimA4 CYS 8 HB3 0.16 0.05 -0.00 -0.04 2.97 3.14 1rimA4 PRO 9 HA -0.00 0.19 0.42 -0.51 4.44 4.54 1rimA4 PRO 9 HB2 -0.04 0.00 0.05 -0.04 2.28 2.26 1rimA4 PRO 9 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1rimA4 PRO 9 HG2 -0.04 -0.00 -0.03 -0.04 2.03 1.92 1rimA4 PRO 9 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1rimA4 PRO 9 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1rimA4 PRO 9 HD3 0.02 0.23 0.20 -0.04 3.65 4.06 1rimA4 LYS 10 H -0.08 0.01 -0.35 -0.55 8.42 7.44 1rimA4 LYS 10 HA -0.26 0.02 0.37 -0.75 4.32 3.69 1rimA4 LYS 10 HB2 -0.21 -0.06 0.07 -0.04 1.87 1.63 1rimA4 LYS 10 HB3 -0.92 0.02 -0.06 -0.04 1.79 0.79 1rimA4 LYS 10 HG2 -0.13 -0.01 0.05 -0.04 1.46 1.32 1rimA4 LYS 10 HG3 -0.09 0.02 0.04 -0.04 1.46 1.38 1rimA4 LYS 10 HD2 -0.15 0.00 0.01 -0.04 1.69 1.52 1rimA4 LYS 10 HD3 -0.30 0.03 0.02 -0.04 1.68 1.39 1rimA4 LYS 10 HE2 -0.06 0.02 0.05 -0.04 2.99 2.95 1rimA4 LYS 10 HE3 -0.07 0.02 0.04 -0.04 2.99 2.94 1rimA4 ARG 11 H -0.29 0.12 0.20 -0.55 8.46 7.92 1rimA4 ARG 11 HA 0.03 0.41 0.94 -0.75 4.34 4.97 1rimA4 ARG 11 HB2 0.04 -0.04 -0.10 -0.04 1.90 1.76 1rimA4 ARG 11 HB3 -0.03 0.08 -0.04 -0.04 1.80 1.77 1rimA4 ARG 11 HG2 -0.14 0.06 0.13 -0.04 1.67 1.68 1rimA4 ARG 11 HG3 -0.20 -0.07 0.20 -0.04 1.67 1.56 1rimA4 ARG 11 HD2 -0.04 0.05 -0.03 -0.04 3.22 3.15 1rimA4 ARG 11 HD3 -0.11 0.01 0.02 -0.04 3.22 3.09 1rimA4 PHE 12 H 0.44 0.74 0.27 -0.55 8.34 9.23 1rimA4 PHE 12 HA 0.21 0.19 0.80 -0.75 4.62 5.06 1rimA4 PHE 12 HB2 0.10 0.07 -0.04 -0.04 3.15 3.24 1rimA4 PHE 12 HB3 0.13 -0.13 0.08 -0.04 3.06 3.10 1rimA4 PHE 12 HD2 0.05 0.14 -0.06 -0.04 7.28 7.37 1rimA4 PHE 12 HE2 -0.22 0.03 -0.04 -0.04 7.38 7.11 1rimA4 PHE 12 HZ -2.30 -0.00 -0.04 -0.04 7.32 4.94 1rimA4 MET 13 H 0.19 0.13 0.17 -0.55 8.47 8.41 1rimA4 MET 13 HA -0.10 0.14 0.61 -0.75 4.52 4.42 1rimA4 MET 13 HB2 -0.44 0.04 0.14 -0.04 2.15 1.85 1rimA4 MET 13 HB3 -0.22 -0.06 0.10 -0.04 2.03 1.81 1rimA4 MET 13 HG2 -0.21 -0.03 -0.06 -0.04 2.63 2.29 1rimA4 MET 13 HG3 -0.31 0.12 0.09 -0.04 2.56 2.42 1rimA4 MET 13 HE3 -0.83 0.00 0.02 -0.04 2.10 1.25 1rimA4 ARG 14 H -0.11 0.04 0.05 -0.55 8.46 7.89 1rimA4 ARG 14 HA -0.20 0.32 0.93 -0.75 4.34 4.64 1rimA4 ARG 14 HB2 -0.55 -0.12 0.09 -0.04 1.90 1.28 1rimA4 ARG 14 HB3 -0.27 -0.03 0.11 -0.04 1.80 1.57 1rimA4 ARG 14 HG2 -0.28 0.07 -0.01 -0.04 1.67 1.42 1rimA4 ARG 14 HG3 -0.26 0.16 -0.27 -0.04 1.67 1.26 1rimA4 ARG 14 HD2 -0.54 -0.12 -0.03 -0.04 3.22 2.49 1rimA4 ARG 14 HD3 -1.60 -0.02 0.02 -0.04 3.22 1.58 1rimA4 SER 15 H -0.42 0.28 0.14 -0.55 8.46 7.91 1rimA4 SER 15 HA -1.58 0.14 0.40 -0.75 4.49 2.70 1rimA4 SER 15 HB2 -1.48 0.08 0.08 -0.04 3.95 2.59 1rimA4 SER 15 HB3 -1.17 0.11 0.12 -0.04 3.93 2.95 1rimA4 ASP 16 H -0.25 0.11 -0.12 -0.55 8.40 7.60 1rimA4 ASP 16 HA -0.11 0.15 0.44 -0.75 4.63 4.36 1rimA4 ASP 16 HB2 -0.01 0.08 -0.03 -0.04 2.71 2.72 1rimA4 ASP 16 HB3 -0.07 0.08 0.07 -0.04 2.70 2.74 1rimA4 HIS 17 H -0.02 0.04 -0.35 -0.55 8.41 7.53 1rimA4 HIS 17 HA -0.08 0.12 0.36 -0.75 4.63 4.28 1rimA4 HIS 17 HB2 -0.04 0.07 0.16 -0.04 3.26 3.41 1rimA4 HIS 17 HB3 0.05 0.05 0.00 -0.04 3.20 3.26 1rimA4 HIS 17 HD2 -0.04 -0.05 -0.07 -0.04 6.97 6.77 1rimA4 HIS 17 HE1 0.01 0.06 0.02 -0.04 7.75 7.80 1rimA4 LEU 18 H -0.24 0.29 -0.38 -0.55 8.37 7.50 1rimA4 LEU 18 HA -1.39 0.08 0.55 -0.75 4.35 2.83 1rimA4 LEU 18 HB2 -0.44 0.00 -0.01 -0.04 1.64 1.15 1rimA4 LEU 18 HB3 -0.07 0.12 0.08 -0.04 1.64 1.73 1rimA4 LEU 18 HG -0.23 -0.07 -0.05 -0.04 1.64 1.25 1rimA4 LEU 18 HD13 0.48 0.06 -0.48 -0.04 0.93 0.96 1rimA4 LEU 18 HD23 0.21 0.01 -0.28 -0.04 0.89 0.79 1rimA4 SER 19 H -0.15 0.65 0.01 -0.55 8.46 8.42 1rimA4 SER 19 HA 0.02 0.03 0.40 -0.75 4.49 4.18 1rimA4 SER 19 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 1rimA4 SER 19 HB3 -0.06 -0.02 0.19 -0.04 3.93 4.00 1rimA4 LYS 20 H -0.07 0.37 -0.51 -0.55 8.42 7.66 1rimA4 LYS 20 HA -0.01 0.10 0.60 -0.75 4.32 4.25 1rimA4 LYS 20 HB2 -0.03 0.10 0.08 -0.04 1.87 1.98 1rimA4 LYS 20 HB3 -0.03 0.06 0.01 -0.04 1.79 1.79 1rimA4 LYS 20 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 1rimA4 LYS 20 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1rimA4 LYS 20 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1rimA4 LYS 20 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 1rimA4 LYS 20 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1rimA4 LYS 20 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1rimA4 HIS 21 H -0.05 0.20 -0.24 -0.55 8.41 7.78 1rimA4 HIS 21 HA 0.02 0.08 0.58 -0.75 4.63 4.55 1rimA4 HIS 21 HB2 0.03 0.02 0.14 -0.04 3.26 3.40 1rimA4 HIS 21 HB3 -0.49 0.05 0.29 -0.04 3.20 3.00 1rimA4 HIS 21 HD2 0.25 0.05 -0.39 -0.04 6.97 6.84 1rimA4 HIS 21 HE1 0.03 0.03 0.03 -0.04 7.75 7.80 1rimA4 ILE 22 H 0.13 0.80 -0.03 -0.55 8.25 8.61 1rimA4 ILE 22 HA 0.43 -0.01 0.47 -0.75 4.18 4.32 1rimA4 ILE 22 HB 0.07 0.03 -0.04 -0.04 1.89 1.90 1rimA4 ILE 22 HG12 0.10 -0.04 -0.06 -0.04 1.49 1.44 1rimA4 ILE 22 HG13 0.06 -0.00 0.08 -0.04 1.21 1.32 1rimA4 ILE 22 HG23 0.29 -0.01 0.05 -0.04 0.93 1.22 1rimA4 ILE 22 HD13 0.05 -0.02 0.06 -0.04 0.88 0.92 1rimA4 THR 23 H 0.02 0.32 -0.25 -0.55 8.28 7.82 1rimA4 THR 23 HA -0.03 0.06 0.34 -0.75 4.39 4.02 1rimA4 THR 23 HB -0.01 0.09 0.05 -0.04 4.32 4.41 1rimA4 THR 23 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 1rimA4 LEU 24 H -0.04 0.19 -0.55 -0.55 8.37 7.42 1rimA4 LEU 24 HA -0.04 0.16 0.78 -0.75 4.35 4.50 1rimA4 LEU 24 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.57 1rimA4 LEU 24 HB3 -0.03 0.02 0.05 -0.04 1.64 1.65 1rimA4 LEU 24 HG -0.09 0.14 0.25 -0.04 1.64 1.91 1rimA4 LEU 24 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.70 1rimA4 LEU 24 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87 1rimA4 HIS 25 H -0.13 0.85 0.24 -0.55 8.41 8.82 1rimA4 HIS 25 HA -0.14 -0.01 0.56 -0.75 4.63 4.28 1rimA4 HIS 25 HB2 -0.42 -0.01 0.16 -0.04 3.26 2.95 1rimA4 HIS 25 HB3 -1.06 0.31 0.16 -0.04 3.20 2.57 1rimA4 HIS 25 HD2 0.06 -0.01 0.01 -0.04 6.97 6.98 1rimA4 HIS 25 HE1 0.18 -0.21 0.03 -0.04 7.75 7.71 1rimA4 GLU 26 H -0.23 0.66 -0.14 -0.55 8.60 8.34 1rimA4 GLU 26 HA -0.37 0.08 0.56 -0.75 4.29 3.81 1rimA4 GLU 26 HB2 -0.29 -0.15 0.06 -0.04 2.09 1.68 1rimA4 GLU 26 HB3 -0.13 0.08 -0.02 -0.04 1.99 1.88 1rimA4 GLU 26 HG2 -0.08 -0.04 -0.06 -0.04 2.34 2.12 1rimA4 GLU 26 HG3 -0.09 0.06 -0.06 -0.04 2.34 2.21 1rimA4 LEU 27 H -0.10 0.01 -0.56 -0.55 8.37 7.18 1rimA4 LEU 27 HA -0.05 0.05 0.45 -0.75 4.35 4.04 1rimA4 LEU 27 HB2 -0.03 -0.02 0.17 -0.04 1.64 1.72 1rimA4 LEU 27 HB3 -0.04 0.03 0.35 -0.04 1.64 1.94 1rimA4 LEU 27 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1rimA4 LEU 27 HD23 -0.02 -0.02 0.06 -0.04 0.89 0.87 1rimA4 LEU 27 HG -0.02 0.08 -0.52 -0.04 1.64 1.13 1rimA4 LEU 28 H -0.04 0.43 -0.06 -0.55 8.37 8.15 1rimA4 LEU 28 HA -0.01 0.14 0.73 -0.75 4.35 4.45 1rimA4 LEU 28 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1rimA4 LEU 28 HB3 -0.00 -0.08 -0.01 -0.04 1.64 1.51 1rimA4 LEU 28 HG -0.00 -0.06 -0.05 -0.04 1.64 1.50 1rimA4 LEU 28 HD13 0.00 0.00 -0.13 -0.04 0.93 0.77 1rimA4 LEU 28 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1rimA4 GLY 29 H -0.00 0.04 0.05 -0.55 8.43 7.97 1rimA4 GLY 29 HA2 0.07 0.15 0.44 -0.51 4.01 4.15 1rimA4 GLY 29 HA3 0.01 0.14 0.65 -0.51 4.01 4.30 1rimA4 GLU 30 H 0.10 0.19 0.22 -0.55 8.60 8.56 1rimA4 GLU 30 HA 0.05 0.13 0.62 -0.75 4.29 4.33 1rimA4 GLU 30 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 1rimA4 GLU 30 HB3 0.03 0.10 -0.34 -0.04 1.99 1.74 1rimA4 GLU 30 HG2 0.04 -0.02 -0.34 -0.04 2.34 1.97 1rimA4 GLU 30 HG3 0.02 0.01 -0.13 -0.04 2.34 2.21 1rimA4 GLU 31 H 0.03 0.17 0.13 -0.55 8.60 8.38 1rimA4 GLU 31 HA 0.05 0.14 0.88 -0.75 4.29 4.61 1rimA4 GLU 31 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1rimA4 GLU 31 HB3 0.01 0.03 0.09 -0.04 1.99 2.08 1rimA4 GLU 31 HG2 0.04 -0.02 -0.14 -0.04 2.34 2.18 1rimA4 GLU 31 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1rimA4 ARG 32 H 0.02 0.08 0.14 -0.55 8.46 8.15 1rimA4 ARG 32 HA 0.02 0.05 0.44 -0.75 4.34 4.10 1rimA4 ARG 32 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1rimA4 ARG 32 HB3 -0.00 -0.00 0.09 -0.04 1.80 1.84 1rimA4 ARG 32 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1rimA4 ARG 32 HG3 0.02 -0.02 0.03 -0.04 1.67 1.65 1rimA4 ARG 32 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1rimA4 ARG 32 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 1rimA4 ARG 33 H 0.01 0.11 0.10 -0.55 8.46 8.13 1rimA4 ARG 33 HA 0.01 0.16 0.29 -0.75 4.34 4.04 1rimA4 ARG 33 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1rimA4 ARG 33 HB3 0.00 0.02 0.07 -0.04 1.80 1.86 1rimA4 ARG 33 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 1rimA4 ARG 33 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 1rimA4 ARG 33 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1rimA4 ARG 33 HD3 0.01 -0.01 0.01 -0.04 3.22 3.19