============================================================================= 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 -15.258 13.030 3.836 -99.200 -91.000 PHE 3 1.000 -5.232 11.660 -2.959 -99.200 -91.000 PHE 12 1.000 -7.656 6.340 2.667 -99.200 -91.000 HIS 17 0.900 -6.635 12.051 6.425 -99.200 -91.000 HIS 21 0.900 -5.163 2.744 3.519 -99.200 -91.000 HIS 25 0.900 -4.268 0.187 0.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA16 TYR 1 H -0.43 0.00 0.11 -0.55 8.29 7.42 1rimA16 TYR 1 HA 0.06 0.21 0.32 -0.75 4.56 4.40 1rimA16 TYR 1 HB2 0.02 -0.03 0.13 -0.04 3.06 3.14 1rimA16 TYR 1 HB3 0.03 0.00 0.01 -0.04 2.98 2.99 1rimA16 TYR 1 HD2 0.02 0.05 -0.07 -0.04 7.15 7.11 1rimA16 TYR 1 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1rimA16 LYS 2 H 0.12 0.13 -0.02 -0.55 8.42 8.09 1rimA16 LYS 2 HA 0.10 0.15 0.52 -0.75 4.32 4.34 1rimA16 LYS 2 HB2 0.06 -0.01 0.17 -0.04 1.87 2.05 1rimA16 LYS 2 HB3 0.08 0.13 -0.10 -0.04 1.79 1.86 1rimA16 LYS 2 HG2 0.06 0.03 -0.14 -0.04 1.46 1.37 1rimA16 LYS 2 HG3 0.11 -0.04 -0.04 -0.04 1.46 1.45 1rimA16 LYS 2 HD2 0.06 -0.04 -0.00 -0.04 1.69 1.67 1rimA16 LYS 2 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1rimA16 LYS 2 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.98 1rimA16 LYS 2 HE3 0.05 0.05 -0.06 -0.04 2.99 2.98 1rimA16 PHE 3 H 0.21 0.22 -0.07 -0.55 8.34 8.16 1rimA16 PHE 3 HA 0.01 0.19 0.72 -0.75 4.62 4.79 1rimA16 PHE 3 HB2 -0.02 -0.02 -0.41 -0.04 3.15 2.65 1rimA16 PHE 3 HB3 -0.01 -0.09 -0.18 -0.04 3.06 2.74 1rimA16 PHE 3 HD2 -0.09 0.04 -0.15 -0.04 7.28 7.04 1rimA16 PHE 3 HE2 -0.06 0.01 -0.00 -0.04 7.38 7.29 1rimA16 PHE 3 HZ -0.04 0.02 0.01 -0.04 7.32 7.27 1rimA16 ALA 4 H -0.23 0.22 0.06 -0.55 8.40 7.91 1rimA16 ALA 4 HA 0.18 0.35 1.02 -0.75 4.34 5.14 1rimA16 ALA 4 HB3 0.03 0.02 -0.12 -0.04 1.41 1.29 1rimA16 CYS 5 H 0.11 0.20 0.10 -0.55 8.50 8.36 1rimA16 CYS 5 HA 0.04 0.03 0.38 -0.75 4.58 4.28 1rimA16 CYS 5 HB2 0.25 -0.07 0.12 -0.04 2.97 3.23 1rimA16 CYS 5 HB3 0.38 -0.04 0.11 -0.04 2.97 3.39 1rimA16 PRO 6 HA 0.01 0.13 0.36 -0.51 4.44 4.43 1rimA16 PRO 6 HB2 0.02 0.03 -0.04 -0.04 2.28 2.26 1rimA16 PRO 6 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1rimA16 PRO 6 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1rimA16 PRO 6 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1rimA16 PRO 6 HD2 0.11 0.03 0.17 -0.04 3.68 3.95 1rimA16 PRO 6 HD3 0.05 0.09 0.21 -0.04 3.65 3.96 1rimA16 GLU 7 H 0.19 -0.12 -0.46 -0.55 8.60 7.67 1rimA16 GLU 7 HA 0.07 0.22 0.80 -0.75 4.29 4.63 1rimA16 GLU 7 HB2 0.20 0.02 -0.09 -0.04 2.09 2.18 1rimA16 GLU 7 HB3 0.01 0.07 0.00 -0.04 1.99 2.03 1rimA16 GLU 7 HG2 0.23 -0.14 0.03 -0.04 2.34 2.42 1rimA16 GLU 7 HG3 -0.44 0.04 -0.04 -0.04 2.34 1.86 1rimA16 CYS 8 H 0.39 -0.11 -0.01 -0.55 8.50 8.22 1rimA16 CYS 8 HA 0.12 0.27 0.78 -0.75 4.58 5.00 1rimA16 CYS 8 HB2 0.03 0.01 0.13 -0.04 2.97 3.10 1rimA16 CYS 8 HB3 0.16 0.05 0.02 -0.04 2.97 3.15 1rimA16 PRO 9 HA 0.04 0.19 0.43 -0.51 4.44 4.58 1rimA16 PRO 9 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 1rimA16 PRO 9 HB3 0.02 0.07 0.04 -0.04 2.02 2.12 1rimA16 PRO 9 HG2 0.01 0.00 -0.03 -0.04 2.03 1.98 1rimA16 PRO 9 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1rimA16 PRO 9 HD2 0.04 0.03 0.19 -0.04 3.68 3.89 1rimA16 PRO 9 HD3 0.06 0.23 0.21 -0.04 3.65 4.10 1rimA16 LYS 10 H 0.03 0.01 -0.28 -0.55 8.42 7.62 1rimA16 LYS 10 HA -0.04 0.03 0.37 -0.75 4.32 3.92 1rimA16 LYS 10 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 1rimA16 LYS 10 HB3 -0.31 0.00 -0.14 -0.04 1.79 1.30 1rimA16 LYS 10 HG2 -0.07 0.01 0.03 -0.04 1.46 1.39 1rimA16 LYS 10 HG3 -0.13 -0.00 0.01 -0.04 1.46 1.29 1rimA16 LYS 10 HD2 -0.24 -0.01 -0.01 -0.04 1.69 1.39 1rimA16 LYS 10 HD3 -0.37 0.05 -0.05 -0.04 1.68 1.28 1rimA16 LYS 10 HE2 -0.12 0.04 0.04 -0.04 2.99 2.91 1rimA16 LYS 10 HE3 -0.08 -0.00 0.03 -0.04 2.99 2.89 1rimA16 ARG 11 H -0.04 0.13 0.17 -0.55 8.46 8.17 1rimA16 ARG 11 HA 0.23 0.21 0.76 -0.75 4.34 4.79 1rimA16 ARG 11 HB2 0.15 0.01 -0.10 -0.04 1.90 1.91 1rimA16 ARG 11 HB3 0.08 0.06 -0.05 -0.04 1.80 1.86 1rimA16 ARG 11 HG2 0.00 -0.07 0.21 -0.04 1.67 1.77 1rimA16 ARG 11 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1rimA16 ARG 11 HD2 0.02 0.08 0.01 -0.04 3.22 3.29 1rimA16 ARG 11 HD3 -0.01 -0.06 0.10 -0.04 3.22 3.22 1rimA16 PHE 12 H 0.54 0.66 0.22 -0.55 8.34 9.21 1rimA16 PHE 12 HA 0.10 0.21 0.76 -0.75 4.62 4.94 1rimA16 PHE 12 HB2 0.08 0.08 0.01 -0.04 3.15 3.28 1rimA16 PHE 12 HB3 0.14 -0.24 0.17 -0.04 3.06 3.09 1rimA16 PHE 12 HD2 0.01 0.08 -0.09 -0.04 7.28 7.23 1rimA16 PHE 12 HE2 -0.29 0.05 -0.05 -0.04 7.38 7.05 1rimA16 PHE 12 HZ -2.13 -0.01 -0.04 -0.04 7.32 5.10 1rimA16 MET 13 H 0.32 0.06 0.18 -0.55 8.47 8.48 1rimA16 MET 13 HA -0.31 0.16 0.86 -0.75 4.52 4.48 1rimA16 MET 13 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.17 1rimA16 MET 13 HB3 -0.30 0.04 0.05 -0.04 2.03 1.78 1rimA16 MET 13 HG2 -0.32 0.05 0.01 -0.04 2.63 2.33 1rimA16 MET 13 HG3 -0.42 0.06 -0.14 -0.04 2.56 2.02 1rimA16 MET 13 HE3 0.18 0.01 -0.01 -0.04 2.10 2.24 1rimA16 ARG 14 H -0.42 0.03 0.18 -0.55 8.46 7.70 1rimA16 ARG 14 HA -0.34 0.31 0.88 -0.75 4.34 4.44 1rimA16 ARG 14 HB2 -0.97 -0.08 0.07 -0.04 1.90 0.88 1rimA16 ARG 14 HB3 -0.38 -0.04 0.11 -0.04 1.80 1.45 1rimA16 ARG 14 HG2 -0.27 0.10 -0.01 -0.04 1.67 1.44 1rimA16 ARG 14 HG3 -0.46 -0.04 -0.47 -0.04 1.67 0.67 1rimA16 ARG 14 HD2 -0.20 0.06 -0.04 -0.04 3.22 3.00 1rimA16 ARG 14 HD3 -0.43 -0.07 -0.01 -0.04 3.22 2.67 1rimA16 SER 15 H -0.55 0.27 0.14 -0.55 8.46 7.78 1rimA16 SER 15 HA -1.93 0.14 0.37 -0.75 4.49 2.31 1rimA16 SER 15 HB2 -1.29 0.11 0.12 -0.04 3.95 2.85 1rimA16 SER 15 HB3 -0.49 -0.01 0.14 -0.04 3.93 3.52 1rimA16 ASP 16 H -0.29 0.13 -0.11 -0.55 8.40 7.58 1rimA16 ASP 16 HA -0.09 0.10 0.41 -0.75 4.63 4.29 1rimA16 ASP 16 HB2 0.00 0.08 -0.02 -0.04 2.71 2.73 1rimA16 ASP 16 HB3 -0.07 0.08 0.08 -0.04 2.70 2.75 1rimA16 HIS 17 H -0.08 0.08 -0.43 -0.55 8.41 7.43 1rimA16 HIS 17 HA 0.02 0.09 0.34 -0.75 4.63 4.33 1rimA16 HIS 17 HB2 0.01 0.24 0.19 -0.04 3.26 3.67 1rimA16 HIS 17 HB3 0.32 0.05 0.08 -0.04 3.20 3.60 1rimA16 HIS 17 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.82 1rimA16 HIS 17 HE1 -0.02 0.09 0.03 -0.04 7.75 7.80 1rimA16 LEU 18 H -0.23 0.31 -0.48 -0.55 8.37 7.42 1rimA16 LEU 18 HA -0.73 0.11 0.70 -0.75 4.35 3.68 1rimA16 LEU 18 HB2 -0.09 0.14 0.12 -0.04 1.64 1.77 1rimA16 LEU 18 HB3 -0.25 -0.04 -0.05 -0.04 1.64 1.26 1rimA16 LEU 18 HG -2.64 -0.01 -0.11 -0.04 1.64 -1.16 1rimA16 LEU 18 HD13 -0.15 -0.04 -0.06 -0.04 0.93 0.64 1rimA16 LEU 18 HD23 0.06 0.00 -0.50 -0.04 0.89 0.41 1rimA16 SER 19 H -0.09 0.62 0.18 -0.55 8.46 8.63 1rimA16 SER 19 HA 0.03 0.03 0.37 -0.75 4.49 4.16 1rimA16 SER 19 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 1rimA16 SER 19 HB3 -0.03 -0.00 0.16 -0.04 3.93 4.02 1rimA16 LYS 20 H 0.02 0.41 -0.45 -0.55 8.42 7.85 1rimA16 LYS 20 HA 0.04 0.11 0.61 -0.75 4.32 4.32 1rimA16 LYS 20 HB2 0.03 0.01 0.05 -0.04 1.87 1.93 1rimA16 LYS 20 HB3 0.07 0.05 -0.02 -0.04 1.79 1.85 1rimA16 LYS 20 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1rimA16 LYS 20 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 1rimA16 LYS 20 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1rimA16 LYS 20 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1rimA16 LYS 20 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 1rimA16 LYS 20 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.94 1rimA16 HIS 21 H 0.14 0.17 -0.19 -0.55 8.41 7.99 1rimA16 HIS 21 HA 0.10 0.07 0.61 -0.75 4.63 4.66 1rimA16 HIS 21 HB2 0.23 0.01 0.18 -0.04 3.26 3.64 1rimA16 HIS 21 HB3 0.04 0.14 0.41 -0.04 3.20 3.75 1rimA16 HIS 21 HD2 0.27 0.02 -0.39 -0.04 6.97 6.83 1rimA16 HIS 21 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1rimA16 ILE 22 H 0.19 1.07 0.04 -0.55 8.25 9.00 1rimA16 ILE 22 HA 0.41 -0.00 0.48 -0.75 4.18 4.32 1rimA16 ILE 22 HB 0.05 0.04 -0.06 -0.04 1.89 1.88 1rimA16 ILE 22 HG12 0.08 -0.13 -0.32 -0.04 1.49 1.08 1rimA16 ILE 22 HG13 0.08 0.10 0.05 -0.04 1.21 1.40 1rimA16 ILE 22 HG23 0.24 -0.02 0.02 -0.04 0.93 1.13 1rimA16 ILE 22 HD13 0.04 -0.00 0.04 -0.04 0.88 0.91 1rimA16 THR 23 H 0.04 0.33 -0.21 -0.55 8.28 7.89 1rimA16 THR 23 HA -0.02 0.07 0.35 -0.75 4.39 4.04 1rimA16 THR 23 HB 0.01 0.10 0.06 -0.04 4.32 4.45 1rimA16 THR 23 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 1rimA16 LEU 24 H -0.02 0.16 -0.66 -0.55 8.37 7.31 1rimA16 LEU 24 HA -0.03 0.18 0.87 -0.75 4.35 4.62 1rimA16 LEU 24 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 1rimA16 LEU 24 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 1rimA16 LEU 24 HG -0.04 0.09 0.25 -0.04 1.64 1.90 1rimA16 LEU 24 HD13 -0.13 -0.02 -0.01 -0.04 0.93 0.74 1rimA16 LEU 24 HD23 0.04 -0.00 0.05 -0.04 0.89 0.94 1rimA16 HIS 25 H -0.11 0.87 0.26 -0.55 8.41 8.89 1rimA16 HIS 25 HA -0.14 -0.03 0.58 -0.75 4.63 4.29 1rimA16 HIS 25 HB2 -0.41 -0.03 0.15 -0.04 3.26 2.94 1rimA16 HIS 25 HB3 -1.10 0.31 0.19 -0.04 3.20 2.56 1rimA16 HIS 25 HD2 0.06 0.02 -0.04 -0.04 6.97 6.95 1rimA16 HIS 25 HE1 0.16 -0.22 0.03 -0.04 7.75 7.67 1rimA16 GLU 26 H -0.26 0.58 -0.12 -0.55 8.60 8.25 1rimA16 GLU 26 HA -0.33 0.11 0.59 -0.75 4.29 3.90 1rimA16 GLU 26 HB2 -0.36 -0.16 0.05 -0.04 2.09 1.58 1rimA16 GLU 26 HB3 -0.16 0.13 0.01 -0.04 1.99 1.94 1rimA16 GLU 26 HG2 -0.10 -0.06 -0.05 -0.04 2.34 2.09 1rimA16 GLU 26 HG3 -0.09 0.03 -0.14 -0.04 2.34 2.11 1rimA16 LEU 27 H -0.10 -0.05 -0.61 -0.55 8.37 7.07 1rimA16 LEU 27 HA -0.04 0.08 0.49 -0.75 4.35 4.12 1rimA16 LEU 27 HB2 -0.03 0.09 0.19 -0.04 1.64 1.85 1rimA16 LEU 27 HB3 -0.04 -0.07 0.32 -0.04 1.64 1.81 1rimA16 LEU 27 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1rimA16 LEU 27 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1rimA16 LEU 27 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1rimA16 LEU 28 H -0.04 0.60 0.04 -0.55 8.37 8.42 1rimA16 LEU 28 HA -0.01 0.12 0.62 -0.75 4.35 4.32 1rimA16 LEU 28 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 1rimA16 LEU 28 HB3 -0.00 -0.13 0.05 -0.04 1.64 1.52 1rimA16 LEU 28 HG 0.00 -0.05 -0.02 -0.04 1.64 1.52 1rimA16 LEU 28 HD13 0.00 0.00 -0.12 -0.04 0.93 0.78 1rimA16 LEU 28 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1rimA16 GLY 29 H -0.00 0.07 0.04 -0.55 8.43 7.99 1rimA16 GLY 29 HA2 0.07 0.14 0.37 -0.51 4.01 4.08 1rimA16 GLY 29 HA3 0.01 0.11 0.45 -0.51 4.01 4.08 1rimA16 GLU 30 H 0.04 0.06 0.09 -0.55 8.60 8.24 1rimA16 GLU 30 HA 0.03 0.22 0.87 -0.75 4.29 4.65 1rimA16 GLU 30 HB2 0.02 -0.03 -0.05 -0.04 2.09 1.99 1rimA16 GLU 30 HB3 0.02 -0.05 -0.09 -0.04 1.99 1.84 1rimA16 GLU 30 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.20 1rimA16 GLU 30 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1rimA16 GLU 31 H 0.03 0.21 0.10 -0.55 8.60 8.39 1rimA16 GLU 31 HA 0.03 0.09 0.79 -0.75 4.29 4.45 1rimA16 GLU 31 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 1rimA16 GLU 31 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 1rimA16 GLU 31 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1rimA16 GLU 31 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.31 1rimA16 ARG 32 H 0.02 0.15 0.15 -0.55 8.46 8.23 1rimA16 ARG 32 HA 0.01 0.09 0.50 -0.75 4.34 4.18 1rimA16 ARG 32 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 1rimA16 ARG 32 HB3 0.00 0.02 -0.06 -0.04 1.80 1.72 1rimA16 ARG 32 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 1rimA16 ARG 32 HG3 0.01 0.02 0.01 -0.04 1.67 1.66 1rimA16 ARG 32 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1rimA16 ARG 32 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 1rimA16 ARG 33 H 0.00 0.14 0.08 -0.55 8.46 8.13 1rimA16 ARG 33 HA 0.00 0.03 0.19 -0.75 4.34 3.81 1rimA16 ARG 33 HB2 -0.00 0.25 0.27 -0.04 1.90 2.38 1rimA16 ARG 33 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 1rimA16 ARG 33 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.53 1rimA16 ARG 33 HG3 -0.00 -0.14 -0.62 -0.04 1.67 0.87 1rimA16 ARG 33 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 1rimA16 ARG 33 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10