============================================================================= 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 -15.181 9.926 3.296 -99.200 -91.000 PHE 3 1.000 -5.092 11.678 -3.052 -99.200 -91.000 PHE 12 1.000 -7.599 6.329 2.607 -99.200 -91.000 HIS 17 0.900 -6.755 12.233 6.301 -99.200 -91.000 HIS 21 0.900 -5.183 2.695 3.512 -99.200 -91.000 HIS 25 0.900 -4.244 0.273 0.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA10 TYR 1 H -0.61 0.00 0.02 -0.55 8.29 7.15 1rimA10 TYR 1 HA 0.07 0.02 0.21 -0.75 4.56 4.10 1rimA10 TYR 1 HB2 0.03 -0.05 -0.02 -0.04 3.06 2.98 1rimA10 TYR 1 HB3 0.06 -0.05 -0.23 -0.04 2.98 2.73 1rimA10 TYR 1 HD2 0.03 -0.09 -0.23 -0.04 7.15 6.82 1rimA10 TYR 1 HE2 -0.02 -0.05 0.00 -0.04 6.85 6.75 1rimA10 LYS 2 H 0.22 0.32 0.11 -0.55 8.42 8.52 1rimA10 LYS 2 HA 0.12 0.14 0.53 -0.75 4.32 4.35 1rimA10 LYS 2 HB2 0.07 0.04 -0.28 -0.04 1.87 1.67 1rimA10 LYS 2 HB3 0.11 -0.03 0.10 -0.04 1.79 1.93 1rimA10 LYS 2 HG2 0.06 -0.04 0.06 -0.04 1.46 1.50 1rimA10 LYS 2 HG3 0.08 -0.03 0.12 -0.04 1.46 1.59 1rimA10 LYS 2 HD2 0.07 0.25 0.18 -0.04 1.69 2.14 1rimA10 LYS 2 HD3 0.04 -0.04 0.02 -0.04 1.68 1.67 1rimA10 LYS 2 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1rimA10 LYS 2 HE3 0.04 -0.04 0.03 -0.04 2.99 2.97 1rimA10 PHE 3 H 0.24 0.21 -0.07 -0.55 8.34 8.16 1rimA10 PHE 3 HA 0.03 0.12 0.46 -0.75 4.62 4.48 1rimA10 PHE 3 HB2 0.02 0.06 -0.63 -0.04 3.15 2.56 1rimA10 PHE 3 HB3 0.02 -0.11 -0.29 -0.04 3.06 2.64 1rimA10 PHE 3 HD2 -0.07 0.07 -0.09 -0.04 7.28 7.15 1rimA10 PHE 3 HE2 -0.04 0.01 0.00 -0.04 7.38 7.31 1rimA10 PHE 3 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 1rimA10 ALA 4 H -0.24 0.22 0.07 -0.55 8.40 7.90 1rimA10 ALA 4 HA 0.17 0.26 1.06 -0.75 4.34 5.07 1rimA10 ALA 4 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 1rimA10 CYS 5 H 0.09 0.23 0.12 -0.55 8.50 8.39 1rimA10 CYS 5 HA 0.01 0.04 0.39 -0.75 4.58 4.27 1rimA10 CYS 5 HB2 0.22 -0.06 0.10 -0.04 2.97 3.20 1rimA10 CYS 5 HB3 0.40 -0.03 0.10 -0.04 2.97 3.40 1rimA10 PRO 6 HA -0.00 0.14 0.38 -0.51 4.44 4.45 1rimA10 PRO 6 HB2 0.01 0.06 0.01 -0.04 2.28 2.31 1rimA10 PRO 6 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1rimA10 PRO 6 HG2 0.03 0.04 0.01 -0.04 2.03 2.07 1rimA10 PRO 6 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1rimA10 PRO 6 HD2 0.12 -0.00 0.20 -0.04 3.68 3.95 1rimA10 PRO 6 HD3 0.02 0.14 0.18 -0.04 3.65 3.96 1rimA10 GLU 7 H 0.20 -0.10 -0.37 -0.55 8.60 7.79 1rimA10 GLU 7 HA 0.06 0.21 0.78 -0.75 4.29 4.58 1rimA10 GLU 7 HB2 -0.04 -0.13 0.01 -0.04 2.09 1.90 1rimA10 GLU 7 HB3 0.09 0.07 -0.12 -0.04 1.99 1.99 1rimA10 GLU 7 HG2 -0.01 0.03 -0.11 -0.04 2.34 2.21 1rimA10 GLU 7 HG3 -0.12 -0.05 -0.05 -0.04 2.34 2.08 1rimA10 CYS 8 H 0.38 -0.11 -0.05 -0.55 8.50 8.17 1rimA10 CYS 8 HA 0.11 0.28 0.84 -0.75 4.58 5.05 1rimA10 CYS 8 HB2 0.01 -0.00 0.12 -0.04 2.97 3.05 1rimA10 CYS 8 HB3 0.13 0.07 -0.02 -0.04 2.97 3.10 1rimA10 PRO 9 HA 0.01 0.18 0.42 -0.51 4.44 4.54 1rimA10 PRO 9 HB2 -0.02 0.00 0.02 -0.04 2.28 2.25 1rimA10 PRO 9 HB3 0.00 0.06 0.04 -0.04 2.02 2.09 1rimA10 PRO 9 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 1rimA10 PRO 9 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1rimA10 PRO 9 HD2 0.01 0.03 0.18 -0.04 3.68 3.86 1rimA10 PRO 9 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 1rimA10 LYS 10 H -0.02 0.01 -0.29 -0.55 8.42 7.57 1rimA10 LYS 10 HA -0.14 0.04 0.38 -0.75 4.32 3.84 1rimA10 LYS 10 HB2 -0.08 -0.05 0.05 -0.04 1.87 1.75 1rimA10 LYS 10 HB3 -0.38 -0.00 -0.14 -0.04 1.79 1.23 1rimA10 LYS 10 HG2 -0.14 0.02 0.01 -0.04 1.46 1.32 1rimA10 LYS 10 HG3 -0.17 -0.00 -0.00 -0.04 1.46 1.24 1rimA10 LYS 10 HD2 -0.29 -0.00 -0.01 -0.04 1.69 1.34 1rimA10 LYS 10 HD3 -0.53 0.03 -0.07 -0.04 1.68 1.06 1rimA10 LYS 10 HE2 -0.24 -0.06 0.08 -0.04 2.99 2.73 1rimA10 LYS 10 HE3 -0.17 0.02 0.01 -0.04 2.99 2.80 1rimA10 ARG 11 H -0.23 0.14 0.18 -0.55 8.46 7.99 1rimA10 ARG 11 HA 0.15 0.16 0.79 -0.75 4.34 4.69 1rimA10 ARG 11 HB2 0.07 -0.04 -0.10 -0.04 1.90 1.79 1rimA10 ARG 11 HB3 -0.02 0.09 -0.04 -0.04 1.80 1.79 1rimA10 ARG 11 HG2 -0.52 -0.07 0.22 -0.04 1.67 1.26 1rimA10 ARG 11 HG3 -0.42 0.00 0.00 -0.04 1.67 1.22 1rimA10 ARG 11 HD2 -0.13 0.10 0.06 -0.04 3.22 3.21 1rimA10 ARG 11 HD3 -0.22 -0.02 0.04 -0.04 3.22 2.98 1rimA10 PHE 12 H 0.55 0.78 0.25 -0.55 8.34 9.37 1rimA10 PHE 12 HA 0.20 0.20 0.78 -0.75 4.62 5.05 1rimA10 PHE 12 HB2 0.16 0.10 -0.00 -0.04 3.15 3.36 1rimA10 PHE 12 HB3 0.22 -0.21 0.15 -0.04 3.06 3.17 1rimA10 PHE 12 HD2 0.01 0.06 -0.08 -0.04 7.28 7.22 1rimA10 PHE 12 HE2 -0.30 0.06 -0.04 -0.04 7.38 7.06 1rimA10 PHE 12 HZ -2.19 -0.00 -0.05 -0.04 7.32 5.03 1rimA10 MET 13 H 0.51 0.09 0.18 -0.55 8.47 8.70 1rimA10 MET 13 HA 0.12 0.13 0.82 -0.75 4.52 4.84 1rimA10 MET 13 HB2 0.24 -0.04 0.14 -0.04 2.15 2.44 1rimA10 MET 13 HB3 -0.00 0.05 0.03 -0.04 2.03 2.07 1rimA10 MET 13 HG2 -0.05 0.05 0.01 -0.04 2.63 2.61 1rimA10 MET 13 HG3 -0.15 -0.00 -0.06 -0.04 2.56 2.30 1rimA10 MET 13 HE3 0.14 0.01 0.03 -0.04 2.10 2.24 1rimA10 ARG 14 H -0.22 0.04 0.15 -0.55 8.46 7.87 1rimA10 ARG 14 HA -0.25 0.32 0.87 -0.75 4.34 4.53 1rimA10 ARG 14 HB2 -1.06 -0.05 0.08 -0.04 1.90 0.82 1rimA10 ARG 14 HB3 -0.36 -0.09 0.09 -0.04 1.80 1.40 1rimA10 ARG 14 HG2 -0.21 0.05 0.01 -0.04 1.67 1.48 1rimA10 ARG 14 HG3 -0.23 0.23 -0.25 -0.04 1.67 1.37 1rimA10 ARG 14 HD2 -0.83 -0.07 -0.03 -0.04 3.22 2.24 1rimA10 ARG 14 HD3 -0.14 0.07 -0.03 -0.04 3.22 3.08 1rimA10 SER 15 H -0.52 0.28 0.13 -0.55 8.46 7.81 1rimA10 SER 15 HA -1.70 0.13 0.35 -0.75 4.49 2.51 1rimA10 SER 15 HB2 -0.47 0.00 0.08 -0.04 3.95 3.52 1rimA10 SER 15 HB3 -0.89 0.07 0.07 -0.04 3.93 3.14 1rimA10 ASP 16 H -0.27 0.11 -0.19 -0.55 8.40 7.51 1rimA10 ASP 16 HA -0.08 0.11 0.45 -0.75 4.63 4.36 1rimA10 ASP 16 HB2 0.02 0.07 -0.03 -0.04 2.71 2.74 1rimA10 ASP 16 HB3 -0.06 0.08 0.07 -0.04 2.70 2.75 1rimA10 HIS 17 H -0.06 0.10 -0.34 -0.55 8.41 7.56 1rimA10 HIS 17 HA 0.06 0.09 0.35 -0.75 4.63 4.38 1rimA10 HIS 17 HB2 0.11 0.19 0.19 -0.04 3.26 3.72 1rimA10 HIS 17 HB3 0.38 0.05 0.09 -0.04 3.20 3.68 1rimA10 HIS 17 HD2 0.02 -0.02 -0.07 -0.04 6.97 6.86 1rimA10 HIS 17 HE1 0.04 0.08 0.02 -0.04 7.75 7.85 1rimA10 LEU 18 H -0.17 0.25 -0.57 -0.55 8.37 7.32 1rimA10 LEU 18 HA -0.75 0.13 0.72 -0.75 4.35 3.69 1rimA10 LEU 18 HB2 -0.08 0.13 0.09 -0.04 1.64 1.74 1rimA10 LEU 18 HB3 -0.30 -0.04 -0.06 -0.04 1.64 1.21 1rimA10 LEU 18 HG -2.62 -0.01 -0.13 -0.04 1.64 -1.16 1rimA10 LEU 18 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.72 1rimA10 LEU 18 HD23 0.00 -0.01 -0.51 -0.04 0.89 0.33 1rimA10 SER 19 H -0.07 0.61 0.18 -0.55 8.46 8.63 1rimA10 SER 19 HA 0.03 0.02 0.38 -0.75 4.49 4.16 1rimA10 SER 19 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 1rimA10 SER 19 HB3 -0.02 0.00 0.18 -0.04 3.93 4.05 1rimA10 LYS 20 H 0.04 0.38 -0.45 -0.55 8.42 7.84 1rimA10 LYS 20 HA 0.05 0.10 0.59 -0.75 4.32 4.30 1rimA10 LYS 20 HB2 0.05 0.01 0.05 -0.04 1.87 1.94 1rimA10 LYS 20 HB3 0.09 0.05 -0.02 -0.04 1.79 1.86 1rimA10 LYS 20 HG2 0.05 -0.00 0.07 -0.04 1.46 1.54 1rimA10 LYS 20 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 1rimA10 LYS 20 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 1rimA10 LYS 20 HD3 0.06 0.01 -0.07 -0.04 1.68 1.63 1rimA10 LYS 20 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 1rimA10 LYS 20 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1rimA10 HIS 21 H 0.16 0.17 -0.18 -0.55 8.41 8.00 1rimA10 HIS 21 HA 0.11 0.09 0.61 -0.75 4.63 4.68 1rimA10 HIS 21 HB2 0.24 0.00 0.16 -0.04 3.26 3.62 1rimA10 HIS 21 HB3 0.09 0.12 0.37 -0.04 3.20 3.73 1rimA10 HIS 21 HD2 0.29 0.01 -0.48 -0.04 6.97 6.74 1rimA10 HIS 21 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 1rimA10 ILE 22 H 0.20 1.10 0.05 -0.55 8.25 9.06 1rimA10 ILE 22 HA 0.45 0.01 0.46 -0.75 4.18 4.35 1rimA10 ILE 22 HB 0.06 0.04 -0.08 -0.04 1.89 1.87 1rimA10 ILE 22 HG12 0.07 -0.13 -0.37 -0.04 1.49 1.02 1rimA10 ILE 22 HG13 0.09 0.11 0.05 -0.04 1.21 1.41 1rimA10 ILE 22 HG23 0.24 -0.02 -0.01 -0.04 0.93 1.10 1rimA10 ILE 22 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1rimA10 THR 23 H 0.05 0.34 -0.19 -0.55 8.28 7.93 1rimA10 THR 23 HA -0.01 0.05 0.32 -0.75 4.39 3.99 1rimA10 THR 23 HB 0.02 0.09 0.05 -0.04 4.32 4.44 1rimA10 THR 23 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.18 1rimA10 LEU 24 H -0.00 0.13 -0.72 -0.55 8.37 7.22 1rimA10 LEU 24 HA -0.03 0.15 0.85 -0.75 4.35 4.58 1rimA10 LEU 24 HB2 -0.02 -0.03 0.04 -0.04 1.64 1.59 1rimA10 LEU 24 HB3 -0.01 0.00 0.03 -0.04 1.64 1.63 1rimA10 LEU 24 HG -0.04 0.13 0.21 -0.04 1.64 1.90 1rimA10 LEU 24 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.73 1rimA10 LEU 24 HD23 0.03 -0.02 0.08 -0.04 0.89 0.94 1rimA10 HIS 25 H -0.08 0.71 0.23 -0.55 8.41 8.73 1rimA10 HIS 25 HA -0.14 0.25 0.53 -0.75 4.63 4.51 1rimA10 HIS 25 HB2 -0.44 -0.07 0.11 -0.04 3.26 2.82 1rimA10 HIS 25 HB3 -0.90 0.30 0.15 -0.04 3.20 2.70 1rimA10 HIS 25 HD2 0.06 0.05 -0.11 -0.04 6.97 6.92 1rimA10 HIS 25 HE1 0.14 -0.25 0.01 -0.04 7.75 7.60 1rimA10 GLU 26 H -0.23 0.70 -0.16 -0.55 8.60 8.37 1rimA10 GLU 26 HA -0.42 -0.01 0.33 -0.75 4.29 3.44 1rimA10 GLU 26 HB2 -0.14 -0.06 0.03 -0.04 2.09 1.87 1rimA10 GLU 26 HB3 -0.21 -0.07 0.03 -0.04 1.99 1.70 1rimA10 GLU 26 HG2 -0.07 -0.10 -0.09 -0.04 2.34 2.03 1rimA10 GLU 26 HG3 -0.09 0.02 -0.24 -0.04 2.34 2.00 1rimA10 LEU 27 H -0.09 0.17 -0.78 -0.55 8.37 7.11 1rimA10 LEU 27 HA -0.04 0.07 0.61 -0.75 4.35 4.23 1rimA10 LEU 27 HB2 -0.03 0.18 0.26 -0.04 1.64 2.01 1rimA10 LEU 27 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 1rimA10 LEU 27 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1rimA10 LEU 27 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.79 1rimA10 LEU 27 HG -0.02 -0.06 0.06 -0.04 1.64 1.59 1rimA10 LEU 28 H -0.02 0.35 0.18 -0.55 8.37 8.34 1rimA10 LEU 28 HA -0.00 0.16 0.85 -0.75 4.35 4.61 1rimA10 LEU 28 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 1rimA10 LEU 28 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.50 1rimA10 LEU 28 HG -0.00 0.06 -0.02 -0.04 1.64 1.64 1rimA10 LEU 28 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1rimA10 LEU 28 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1rimA10 GLY 29 H 0.02 0.16 0.04 -0.55 8.43 8.10 1rimA10 GLY 29 HA2 0.07 0.20 0.88 -0.51 4.01 4.65 1rimA10 GLY 29 HA3 0.06 0.04 0.36 -0.51 4.01 3.96 1rimA10 GLU 30 H 0.02 0.26 -0.29 -0.55 8.60 8.04 1rimA10 GLU 30 HA 0.01 0.23 0.92 -0.75 4.29 4.70 1rimA10 GLU 30 HB2 0.01 -0.02 -0.07 -0.04 2.09 1.96 1rimA10 GLU 30 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 1rimA10 GLU 30 HG2 0.00 -0.03 0.01 -0.04 2.34 2.29 1rimA10 GLU 30 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1rimA10 GLU 31 H 0.02 0.18 -0.18 -0.55 8.60 8.08 1rimA10 GLU 31 HA 0.01 0.19 0.80 -0.75 4.29 4.54 1rimA10 GLU 31 HB2 0.02 -0.10 0.15 -0.04 2.09 2.12 1rimA10 GLU 31 HB3 0.04 -0.00 -0.03 -0.04 1.99 1.95 1rimA10 GLU 31 HG2 0.02 -0.01 -0.08 -0.04 2.34 2.23 1rimA10 GLU 31 HG3 0.00 0.10 -0.31 -0.04 2.34 2.09 1rimA10 ARG 32 H -0.00 0.08 0.11 -0.55 8.46 8.09 1rimA10 ARG 32 HA -0.01 0.03 0.42 -0.75 4.34 4.04 1rimA10 ARG 32 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.95 1rimA10 ARG 32 HB3 -0.03 -0.03 0.12 -0.04 1.80 1.83 1rimA10 ARG 32 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 1rimA10 ARG 32 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.64 1rimA10 ARG 32 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.18 1rimA10 ARG 32 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1rimA10 ARG 33 H -0.01 0.09 0.11 -0.55 8.46 8.10 1rimA10 ARG 33 HA -0.01 0.16 0.28 -0.75 4.34 4.02 1rimA10 ARG 33 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1rimA10 ARG 33 HB3 -0.00 0.06 0.07 -0.04 1.80 1.89 1rimA10 ARG 33 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 1rimA10 ARG 33 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 1rimA10 ARG 33 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1rimA10 ARG 33 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22