============================================================================= 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 -15.383 11.436 3.601 -99.200 -91.000 PHE 3 1.000 -5.225 11.714 -2.873 -99.200 -91.000 PHE 12 1.000 -7.603 6.386 2.587 -99.200 -91.000 HIS 17 0.900 -6.661 12.178 6.299 -99.200 -91.000 HIS 21 0.900 -5.157 2.751 3.489 -99.200 -91.000 HIS 25 0.900 -4.273 0.246 0.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA9 TYR 1 H -0.66 0.00 0.05 -0.55 8.29 7.13 1rimA9 TYR 1 HA 0.07 0.08 0.28 -0.75 4.56 4.23 1rimA9 TYR 1 HB2 0.03 -0.05 0.08 -0.04 3.06 3.07 1rimA9 TYR 1 HB3 0.05 0.03 -0.21 -0.04 2.98 2.81 1rimA9 TYR 1 HD2 0.03 -0.02 -0.27 -0.04 7.15 6.85 1rimA9 TYR 1 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1rimA9 LYS 2 H 0.15 0.17 -0.00 -0.55 8.42 8.18 1rimA9 LYS 2 HA 0.11 0.20 0.73 -0.75 4.32 4.61 1rimA9 LYS 2 HB2 0.07 -0.03 0.03 -0.04 1.87 1.90 1rimA9 LYS 2 HB3 0.08 -0.02 0.21 -0.04 1.79 2.01 1rimA9 LYS 2 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 1rimA9 LYS 2 HG3 0.07 0.24 -0.19 -0.04 1.46 1.53 1rimA9 LYS 2 HD2 0.02 0.02 -0.11 -0.04 1.69 1.59 1rimA9 LYS 2 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 1rimA9 LYS 2 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 1rimA9 LYS 2 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1rimA9 PHE 3 H 0.24 0.22 -0.18 -0.55 8.34 8.07 1rimA9 PHE 3 HA 0.03 0.15 0.62 -0.75 4.62 4.66 1rimA9 PHE 3 HB2 0.02 -0.01 -0.49 -0.04 3.15 2.63 1rimA9 PHE 3 HB3 0.04 -0.05 -0.16 -0.04 3.06 2.85 1rimA9 PHE 3 HD2 -0.07 0.04 -0.13 -0.04 7.28 7.08 1rimA9 PHE 3 HE2 -0.05 0.00 -0.00 -0.04 7.38 7.29 1rimA9 PHE 3 HZ -0.03 0.01 0.00 -0.04 7.32 7.26 1rimA9 ALA 4 H -0.19 0.20 0.05 -0.55 8.40 7.92 1rimA9 ALA 4 HA 0.19 0.34 1.02 -0.75 4.34 5.14 1rimA9 ALA 4 HB3 0.03 0.01 -0.12 -0.04 1.41 1.29 1rimA9 CYS 5 H 0.11 0.20 0.12 -0.55 8.50 8.38 1rimA9 CYS 5 HA 0.02 0.05 0.42 -0.75 4.58 4.32 1rimA9 CYS 5 HB2 0.27 -0.12 0.11 -0.04 2.97 3.20 1rimA9 CYS 5 HB3 0.37 -0.02 0.11 -0.04 2.97 3.39 1rimA9 PRO 6 HA 0.01 0.13 0.36 -0.51 4.44 4.43 1rimA9 PRO 6 HB2 0.01 0.05 0.00 -0.04 2.28 2.31 1rimA9 PRO 6 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1rimA9 PRO 6 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 1rimA9 PRO 6 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1rimA9 PRO 6 HD2 0.12 -0.00 0.20 -0.04 3.68 3.95 1rimA9 PRO 6 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 1rimA9 GLU 7 H 0.20 -0.10 -0.43 -0.55 8.60 7.73 1rimA9 GLU 7 HA 0.07 0.21 0.78 -0.75 4.29 4.59 1rimA9 GLU 7 HB2 0.02 -0.12 0.02 -0.04 2.09 1.96 1rimA9 GLU 7 HB3 0.08 0.07 -0.10 -0.04 1.99 2.00 1rimA9 GLU 7 HG2 -0.14 0.07 -0.03 -0.04 2.34 2.19 1rimA9 GLU 7 HG3 -0.02 0.06 -0.04 -0.04 2.34 2.30 1rimA9 CYS 8 H 0.39 -0.10 -0.03 -0.55 8.50 8.21 1rimA9 CYS 8 HA 0.12 0.28 0.84 -0.75 4.58 5.06 1rimA9 CYS 8 HB2 0.03 0.01 0.12 -0.04 2.97 3.09 1rimA9 CYS 8 HB3 0.17 0.07 -0.01 -0.04 2.97 3.16 1rimA9 PRO 9 HA 0.03 0.18 0.42 -0.51 4.44 4.56 1rimA9 PRO 9 HB2 0.00 0.00 0.04 -0.04 2.28 2.29 1rimA9 PRO 9 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 1rimA9 PRO 9 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.96 1rimA9 PRO 9 HG3 0.01 0.06 0.04 -0.04 2.03 2.11 1rimA9 PRO 9 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 1rimA9 PRO 9 HD3 0.05 0.23 0.21 -0.04 3.65 4.09 1rimA9 LYS 10 H 0.01 0.01 -0.33 -0.55 8.42 7.55 1rimA9 LYS 10 HA -0.09 0.03 0.37 -0.75 4.32 3.87 1rimA9 LYS 10 HB2 -0.03 -0.06 0.05 -0.04 1.87 1.79 1rimA9 LYS 10 HB3 -0.42 0.02 -0.14 -0.04 1.79 1.22 1rimA9 LYS 10 HG2 -0.09 0.00 0.02 -0.04 1.46 1.34 1rimA9 LYS 10 HG3 -0.11 0.01 0.00 -0.04 1.46 1.32 1rimA9 LYS 10 HD2 -0.23 0.00 -0.01 -0.04 1.69 1.42 1rimA9 LYS 10 HD3 -0.42 0.03 -0.05 -0.04 1.68 1.21 1rimA9 LYS 10 HE2 -0.19 0.03 0.02 -0.04 2.99 2.80 1rimA9 LYS 10 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.82 1rimA9 ARG 11 H -0.11 0.13 0.17 -0.55 8.46 8.10 1rimA9 ARG 11 HA 0.20 0.16 0.69 -0.75 4.34 4.63 1rimA9 ARG 11 HB2 0.13 0.01 -0.11 -0.04 1.90 1.89 1rimA9 ARG 11 HB3 0.05 0.07 -0.03 -0.04 1.80 1.85 1rimA9 ARG 11 HG2 -0.08 0.02 0.12 -0.04 1.67 1.68 1rimA9 ARG 11 HG3 -0.21 -0.06 0.18 -0.04 1.67 1.55 1rimA9 ARG 11 HD2 0.07 0.10 0.00 -0.04 3.22 3.35 1rimA9 ARG 11 HD3 -0.03 0.01 0.02 -0.04 3.22 3.19 1rimA9 PHE 12 H 0.56 0.70 0.22 -0.55 8.34 9.26 1rimA9 PHE 12 HA 0.13 0.18 0.75 -0.75 4.62 4.93 1rimA9 PHE 12 HB2 0.14 0.15 0.05 -0.04 3.15 3.45 1rimA9 PHE 12 HB3 0.19 -0.25 0.16 -0.04 3.06 3.12 1rimA9 PHE 12 HD2 0.02 0.08 -0.07 -0.04 7.28 7.27 1rimA9 PHE 12 HE2 -0.30 0.05 -0.04 -0.04 7.38 7.05 1rimA9 PHE 12 HZ -2.17 -0.01 -0.05 -0.04 7.32 5.06 1rimA9 MET 13 H 0.49 0.09 0.18 -0.55 8.47 8.67 1rimA9 MET 13 HA 0.09 0.14 0.75 -0.75 4.52 4.74 1rimA9 MET 13 HB2 0.28 0.04 0.10 -0.04 2.15 2.53 1rimA9 MET 13 HB3 0.09 -0.04 0.07 -0.04 2.03 2.11 1rimA9 MET 13 HG2 -0.04 0.00 -0.01 -0.04 2.63 2.54 1rimA9 MET 13 HG3 -0.14 0.00 0.12 -0.04 2.56 2.50 1rimA9 MET 13 HE3 -0.67 -0.02 0.02 -0.04 2.10 1.40 1rimA9 ARG 14 H -0.24 0.02 0.13 -0.55 8.46 7.82 1rimA9 ARG 14 HA -0.29 0.32 0.85 -0.75 4.34 4.47 1rimA9 ARG 14 HB2 -1.00 -0.10 0.03 -0.04 1.90 0.79 1rimA9 ARG 14 HB3 -0.37 -0.07 0.15 -0.04 1.80 1.46 1rimA9 ARG 14 HG2 -0.26 0.14 -0.05 -0.04 1.67 1.45 1rimA9 ARG 14 HG3 -0.51 -0.08 -0.36 -0.04 1.67 0.68 1rimA9 ARG 14 HD2 -0.12 0.07 -0.04 -0.04 3.22 3.09 1rimA9 ARG 14 HD3 -0.33 -0.06 -0.02 -0.04 3.22 2.77 1rimA9 SER 15 H -0.50 0.23 0.15 -0.55 8.46 7.79 1rimA9 SER 15 HA -2.06 0.18 0.46 -0.75 4.49 2.32 1rimA9 SER 15 HB2 -0.44 -0.02 0.13 -0.04 3.95 3.58 1rimA9 SER 15 HB3 -0.79 0.08 0.06 -0.04 3.93 3.23 1rimA9 ASP 16 H -0.26 0.14 0.02 -0.55 8.40 7.75 1rimA9 ASP 16 HA -0.07 0.10 0.42 -0.75 4.63 4.33 1rimA9 ASP 16 HB2 0.01 0.08 0.02 -0.04 2.71 2.77 1rimA9 ASP 16 HB3 -0.06 0.07 0.10 -0.04 2.70 2.77 1rimA9 HIS 17 H -0.05 0.02 -0.56 -0.55 8.41 7.27 1rimA9 HIS 17 HA 0.04 0.10 0.31 -0.75 4.63 4.32 1rimA9 HIS 17 HB2 0.05 0.24 0.09 -0.04 3.26 3.60 1rimA9 HIS 17 HB3 0.35 0.06 0.05 -0.04 3.20 3.62 1rimA9 HIS 17 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.82 1rimA9 HIS 17 HE1 0.05 0.08 0.02 -0.04 7.75 7.86 1rimA9 LEU 18 H -0.19 0.32 -0.55 -0.55 8.37 7.40 1rimA9 LEU 18 HA -0.67 0.12 0.69 -0.75 4.35 3.74 1rimA9 LEU 18 HB2 -0.07 0.14 0.11 -0.04 1.64 1.79 1rimA9 LEU 18 HB3 -0.24 -0.05 -0.05 -0.04 1.64 1.26 1rimA9 LEU 18 HG -2.53 -0.01 -0.09 -0.04 1.64 -1.03 1rimA9 LEU 18 HD13 -0.15 -0.03 -0.01 -0.04 0.93 0.70 1rimA9 LEU 18 HD23 0.05 0.05 -0.48 -0.04 0.89 0.48 1rimA9 SER 19 H -0.06 0.46 0.13 -0.55 8.46 8.44 1rimA9 SER 19 HA 0.04 0.03 0.37 -0.75 4.49 4.17 1rimA9 SER 19 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 1rimA9 SER 19 HB3 -0.01 0.01 0.18 -0.04 3.93 4.08 1rimA9 LYS 20 H 0.04 0.38 -0.45 -0.55 8.42 7.84 1rimA9 LYS 20 HA 0.04 0.11 0.61 -0.75 4.32 4.32 1rimA9 LYS 20 HB2 0.07 0.08 0.03 -0.04 1.87 2.01 1rimA9 LYS 20 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1rimA9 LYS 20 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 1rimA9 LYS 20 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 1rimA9 LYS 20 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 1rimA9 LYS 20 HD3 0.03 0.13 0.00 -0.04 1.68 1.81 1rimA9 LYS 20 HE2 0.04 0.02 -0.05 -0.04 2.99 2.97 1rimA9 LYS 20 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 1rimA9 HIS 21 H 0.16 0.17 -0.16 -0.55 8.41 8.02 1rimA9 HIS 21 HA 0.11 0.08 0.61 -0.75 4.63 4.68 1rimA9 HIS 21 HB2 0.23 0.01 0.16 -0.04 3.26 3.62 1rimA9 HIS 21 HB3 0.09 0.12 0.37 -0.04 3.20 3.74 1rimA9 HIS 21 HD2 0.26 0.00 -0.43 -0.04 6.97 6.76 1rimA9 HIS 21 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 1rimA9 ILE 22 H 0.21 1.12 0.05 -0.55 8.25 9.08 1rimA9 ILE 22 HA 0.45 0.01 0.47 -0.75 4.18 4.35 1rimA9 ILE 22 HB 0.07 0.04 -0.08 -0.04 1.89 1.87 1rimA9 ILE 22 HG12 0.08 -0.13 -0.38 -0.04 1.49 1.02 1rimA9 ILE 22 HG13 0.09 0.11 0.04 -0.04 1.21 1.41 1rimA9 ILE 22 HG23 0.24 -0.02 -0.00 -0.04 0.93 1.11 1rimA9 ILE 22 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1rimA9 THR 23 H 0.05 0.34 -0.19 -0.55 8.28 7.94 1rimA9 THR 23 HA -0.01 0.05 0.32 -0.75 4.39 4.00 1rimA9 THR 23 HB 0.02 0.10 0.05 -0.04 4.32 4.45 1rimA9 THR 23 HG23 -0.00 -0.00 0.01 -0.04 1.22 1.19 1rimA9 LEU 24 H -0.01 0.14 -0.71 -0.55 8.37 7.26 1rimA9 LEU 24 HA -0.03 0.14 0.86 -0.75 4.35 4.56 1rimA9 LEU 24 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.62 1rimA9 LEU 24 HB3 -0.01 0.01 0.05 -0.04 1.64 1.64 1rimA9 LEU 24 HG -0.04 0.10 0.22 -0.04 1.64 1.88 1rimA9 LEU 24 HD13 -0.13 -0.00 -0.01 -0.04 0.93 0.75 1rimA9 LEU 24 HD23 0.04 -0.02 0.06 -0.04 0.89 0.92 1rimA9 HIS 25 H -0.09 0.79 0.24 -0.55 8.41 8.81 1rimA9 HIS 25 HA -0.14 0.13 0.53 -0.75 4.63 4.39 1rimA9 HIS 25 HB2 -0.43 -0.04 0.12 -0.04 3.26 2.87 1rimA9 HIS 25 HB3 -0.99 0.29 0.17 -0.04 3.20 2.62 1rimA9 HIS 25 HD2 0.05 0.05 -0.07 -0.04 6.97 6.97 1rimA9 HIS 25 HE1 0.15 -0.24 0.01 -0.04 7.75 7.63 1rimA9 GLU 26 H -0.24 0.68 -0.11 -0.55 8.60 8.38 1rimA9 GLU 26 HA -0.37 0.09 0.54 -0.75 4.29 3.80 1rimA9 GLU 26 HB2 -0.18 -0.05 0.02 -0.04 2.09 1.84 1rimA9 GLU 26 HB3 -0.32 -0.13 0.04 -0.04 1.99 1.55 1rimA9 GLU 26 HG2 -0.07 -0.15 -0.23 -0.04 2.34 1.85 1rimA9 GLU 26 HG3 -0.09 0.07 -0.16 -0.04 2.34 2.12 1rimA9 LEU 27 H -0.10 0.01 -0.64 -0.55 8.37 7.10 1rimA9 LEU 27 HA -0.05 0.04 0.52 -0.75 4.35 4.11 1rimA9 LEU 27 HB2 -0.03 0.02 0.17 -0.04 1.64 1.76 1rimA9 LEU 27 HB3 -0.04 0.02 0.35 -0.04 1.64 1.93 1rimA9 LEU 27 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1rimA9 LEU 27 HD23 -0.02 -0.02 0.06 -0.04 0.89 0.88 1rimA9 LEU 27 HG -0.02 -0.02 -0.32 -0.04 1.64 1.24 1rimA9 LEU 28 H -0.04 0.62 0.09 -0.55 8.37 8.49 1rimA9 LEU 28 HA -0.01 0.10 0.84 -0.75 4.35 4.53 1rimA9 LEU 28 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.69 1rimA9 LEU 28 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 1rimA9 LEU 28 HG -0.00 -0.01 -0.05 -0.04 1.64 1.53 1rimA9 LEU 28 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 1rimA9 LEU 28 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1rimA9 GLY 29 H -0.01 0.18 0.02 -0.55 8.43 8.07 1rimA9 GLY 29 HA2 0.02 0.23 0.64 -0.51 4.01 4.40 1rimA9 GLY 29 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1rimA9 GLU 30 H 0.02 0.41 -0.07 -0.55 8.60 8.41 1rimA9 GLU 30 HA 0.01 0.07 0.68 -0.75 4.29 4.29 1rimA9 GLU 30 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 1rimA9 GLU 30 HB3 0.01 -0.01 0.08 -0.04 1.99 2.04 1rimA9 GLU 30 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.28 1rimA9 GLU 30 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1rimA9 GLU 31 H 0.01 0.20 0.17 -0.55 8.60 8.44 1rimA9 GLU 31 HA 0.02 0.20 0.79 -0.75 4.29 4.55 1rimA9 GLU 31 HB2 0.01 -0.03 0.06 -0.04 2.09 2.09 1rimA9 GLU 31 HB3 0.02 0.06 -0.08 -0.04 1.99 1.95 1rimA9 GLU 31 HG2 0.01 0.07 -0.04 -0.04 2.34 2.35 1rimA9 GLU 31 HG3 0.01 -0.13 -0.20 -0.04 2.34 1.98 1rimA9 ARG 32 H 0.01 0.17 0.07 -0.55 8.46 8.15 1rimA9 ARG 32 HA 0.00 0.09 0.55 -0.75 4.34 4.24 1rimA9 ARG 32 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 1rimA9 ARG 32 HB3 0.00 0.04 0.24 -0.04 1.80 2.04 1rimA9 ARG 32 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 1rimA9 ARG 32 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 1rimA9 ARG 32 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 1rimA9 ARG 32 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1rimA9 ARG 33 H 0.00 0.38 0.07 -0.55 8.46 8.37 1rimA9 ARG 33 HA 0.00 0.05 0.17 -0.75 4.34 3.81 1rimA9 ARG 33 HB2 0.00 0.23 -0.13 -0.04 1.90 1.96 1rimA9 ARG 33 HB3 0.00 -0.00 0.08 -0.04 1.80 1.83 1rimA9 ARG 33 HG2 0.00 -0.04 -0.09 -0.04 1.67 1.50 1rimA9 ARG 33 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 1rimA9 ARG 33 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 1rimA9 ARG 33 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18