============================================================================= 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 -14.520 11.304 3.810 -99.200 -91.000 PHE 3 1.000 -5.347 10.488 -3.144 -99.200 -91.000 PHE 12 1.000 -7.541 6.372 2.522 -99.200 -91.000 HIS 17 0.900 -6.756 12.000 6.501 -99.200 -91.000 HIS 21 0.900 -5.191 2.684 3.390 -99.200 -91.000 HIS 25 0.900 -4.249 0.234 -0.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA7 TYR 1 H -0.13 0.00 0.09 -0.55 8.29 7.70 1rimA7 TYR 1 HA 0.06 0.27 0.28 -0.75 4.56 4.43 1rimA7 TYR 1 HB2 0.02 -0.04 0.10 -0.04 3.06 3.09 1rimA7 TYR 1 HB3 0.03 -0.03 -0.01 -0.04 2.98 2.93 1rimA7 TYR 1 HD2 0.02 0.04 -0.18 -0.04 7.15 6.99 1rimA7 TYR 1 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.81 1rimA7 LYS 2 H 0.13 0.16 0.00 -0.55 8.42 8.16 1rimA7 LYS 2 HA 0.13 0.12 0.45 -0.75 4.32 4.26 1rimA7 LYS 2 HB2 0.07 0.09 -0.33 -0.04 1.87 1.65 1rimA7 LYS 2 HB3 0.05 -0.05 0.09 -0.04 1.79 1.85 1rimA7 LYS 2 HG2 0.07 -0.04 0.09 -0.04 1.46 1.54 1rimA7 LYS 2 HG3 0.06 0.06 0.11 -0.04 1.46 1.65 1rimA7 LYS 2 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1rimA7 LYS 2 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 1rimA7 LYS 2 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1rimA7 LYS 2 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1rimA7 PHE 3 H 0.23 0.19 0.01 -0.55 8.34 8.22 1rimA7 PHE 3 HA 0.02 0.15 0.62 -0.75 4.62 4.66 1rimA7 PHE 3 HB2 -0.01 0.08 -0.32 -0.04 3.15 2.85 1rimA7 PHE 3 HB3 0.00 -0.12 -0.15 -0.04 3.06 2.75 1rimA7 PHE 3 HD2 -0.06 -0.02 -0.09 -0.04 7.28 7.07 1rimA7 PHE 3 HE2 -0.07 0.03 0.03 -0.04 7.38 7.33 1rimA7 PHE 3 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 1rimA7 ALA 4 H 0.03 0.21 0.08 -0.55 8.40 8.18 1rimA7 ALA 4 HA -0.06 0.43 0.99 -0.75 4.34 4.94 1rimA7 ALA 4 HB3 0.01 0.02 -0.12 -0.04 1.41 1.29 1rimA7 CYS 5 H -0.14 0.16 0.11 -0.55 8.50 8.09 1rimA7 CYS 5 HA -0.30 0.03 0.38 -0.75 4.58 3.95 1rimA7 CYS 5 HB2 0.15 -0.14 0.12 -0.04 2.97 3.06 1rimA7 CYS 5 HB3 0.26 0.01 0.12 -0.04 2.97 3.31 1rimA7 PRO 6 HA 0.03 0.12 0.36 -0.51 4.44 4.43 1rimA7 PRO 6 HB2 0.02 0.06 0.00 -0.04 2.28 2.32 1rimA7 PRO 6 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1rimA7 PRO 6 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 1rimA7 PRO 6 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1rimA7 PRO 6 HD2 0.04 0.00 0.21 -0.04 3.68 3.88 1rimA7 PRO 6 HD3 -0.03 0.14 0.17 -0.04 3.65 3.89 1rimA7 GLU 7 H 0.19 -0.13 -0.53 -0.55 8.60 7.59 1rimA7 GLU 7 HA 0.05 0.22 0.85 -0.75 4.29 4.66 1rimA7 GLU 7 HB2 -0.11 -0.11 -0.00 -0.04 2.09 1.83 1rimA7 GLU 7 HB3 0.07 0.05 -0.11 -0.04 1.99 1.97 1rimA7 GLU 7 HG2 -0.17 0.09 -0.02 -0.04 2.34 2.20 1rimA7 GLU 7 HG3 -0.03 0.02 0.00 -0.04 2.34 2.30 1rimA7 CYS 8 H 0.36 -0.11 -0.02 -0.55 8.50 8.19 1rimA7 CYS 8 HA 0.10 0.28 0.86 -0.75 4.58 5.07 1rimA7 CYS 8 HB2 0.03 -0.01 0.13 -0.04 2.97 3.08 1rimA7 CYS 8 HB3 0.19 0.08 0.01 -0.04 2.97 3.21 1rimA7 PRO 9 HA 0.02 0.18 0.43 -0.51 4.44 4.55 1rimA7 PRO 9 HB2 0.01 0.00 0.04 -0.04 2.28 2.28 1rimA7 PRO 9 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 1rimA7 PRO 9 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.96 1rimA7 PRO 9 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1rimA7 PRO 9 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 1rimA7 PRO 9 HD3 0.04 0.23 0.22 -0.04 3.65 4.10 1rimA7 LYS 10 H -0.01 0.02 -0.31 -0.55 8.42 7.56 1rimA7 LYS 10 HA -0.08 0.02 0.36 -0.75 4.32 3.86 1rimA7 LYS 10 HB2 -0.08 -0.07 0.06 -0.04 1.87 1.74 1rimA7 LYS 10 HB3 -0.49 0.02 -0.13 -0.04 1.79 1.16 1rimA7 LYS 10 HG2 -0.08 -0.00 0.03 -0.04 1.46 1.37 1rimA7 LYS 10 HG3 -0.10 0.02 0.02 -0.04 1.46 1.35 1rimA7 LYS 10 HD2 -0.33 0.02 -0.04 -0.04 1.69 1.29 1rimA7 LYS 10 HD3 -0.13 0.01 0.00 -0.04 1.68 1.52 1rimA7 LYS 10 HE2 -0.15 -0.03 -0.04 -0.04 2.99 2.74 1rimA7 LYS 10 HE3 -0.16 -0.05 -0.07 -0.04 2.99 2.66 1rimA7 ARG 11 H -0.05 0.11 0.18 -0.55 8.46 8.15 1rimA7 ARG 11 HA 0.18 0.28 0.73 -0.75 4.34 4.78 1rimA7 ARG 11 HB2 0.22 -0.03 -0.09 -0.04 1.90 1.95 1rimA7 ARG 11 HB3 0.09 0.07 -0.03 -0.04 1.80 1.88 1rimA7 ARG 11 HG2 -0.02 0.04 0.08 -0.04 1.67 1.73 1rimA7 ARG 11 HG3 -0.02 -0.07 0.21 -0.04 1.67 1.75 1rimA7 ARG 11 HD2 -0.22 -0.03 0.02 -0.04 3.22 2.94 1rimA7 ARG 11 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.17 1rimA7 PHE 12 H 0.47 0.63 0.26 -0.55 8.34 9.15 1rimA7 PHE 12 HA 0.13 0.20 0.72 -0.75 4.62 4.91 1rimA7 PHE 12 HB2 0.03 0.06 -0.01 -0.04 3.15 3.19 1rimA7 PHE 12 HB3 0.11 -0.23 0.15 -0.04 3.06 3.05 1rimA7 PHE 12 HD2 -0.08 0.10 -0.09 -0.04 7.28 7.18 1rimA7 PHE 12 HE2 -0.37 0.05 -0.01 -0.04 7.38 7.01 1rimA7 PHE 12 HZ -2.27 -0.00 -0.03 -0.04 7.32 4.97 1rimA7 MET 13 H 0.21 0.08 0.17 -0.55 8.47 8.38 1rimA7 MET 13 HA -0.50 0.16 0.80 -0.75 4.52 4.23 1rimA7 MET 13 HB2 -0.11 -0.04 0.15 -0.04 2.15 2.11 1rimA7 MET 13 HB3 -0.29 0.03 0.01 -0.04 2.03 1.74 1rimA7 MET 13 HG2 -1.50 0.03 -0.04 -0.04 2.63 1.08 1rimA7 MET 13 HG3 -0.30 0.02 0.00 -0.04 2.56 2.25 1rimA7 MET 13 HE3 -0.15 -0.00 0.03 -0.04 2.10 1.93 1rimA7 ARG 14 H -0.35 0.04 0.15 -0.55 8.46 7.75 1rimA7 ARG 14 HA -0.15 0.31 0.81 -0.75 4.34 4.56 1rimA7 ARG 14 HB2 -0.66 -0.07 0.04 -0.04 1.90 1.17 1rimA7 ARG 14 HB3 -0.18 -0.07 0.11 -0.04 1.80 1.63 1rimA7 ARG 14 HG2 -0.18 0.04 -0.01 -0.04 1.67 1.49 1rimA7 ARG 14 HG3 -0.22 0.26 -0.12 -0.04 1.67 1.55 1rimA7 ARG 14 HD2 -0.28 0.10 -0.22 -0.04 3.22 2.78 1rimA7 ARG 14 HD3 -1.13 -0.15 -0.12 -0.04 3.22 1.78 1rimA7 SER 15 H -0.09 0.27 0.14 -0.55 8.46 8.22 1rimA7 SER 15 HA 0.33 0.14 0.37 -0.75 4.49 4.57 1rimA7 SER 15 HB2 -0.25 0.09 0.14 -0.04 3.95 3.89 1rimA7 SER 15 HB3 -0.06 0.00 0.08 -0.04 3.93 3.91 1rimA7 ASP 16 H 0.00 0.13 -0.12 -0.55 8.40 7.87 1rimA7 ASP 16 HA 0.06 0.10 0.42 -0.75 4.63 4.46 1rimA7 ASP 16 HB2 0.09 0.08 -0.02 -0.04 2.71 2.82 1rimA7 ASP 16 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 1rimA7 HIS 17 H 0.15 0.08 -0.43 -0.55 8.41 7.67 1rimA7 HIS 17 HA 0.09 0.09 0.35 -0.75 4.63 4.40 1rimA7 HIS 17 HB2 0.13 0.21 0.20 -0.04 3.26 3.76 1rimA7 HIS 17 HB3 0.39 0.05 0.08 -0.04 3.20 3.67 1rimA7 HIS 17 HD2 0.04 -0.04 -0.07 -0.04 6.97 6.86 1rimA7 HIS 17 HE1 -0.01 0.09 0.02 -0.04 7.75 7.81 1rimA7 LEU 18 H -0.09 0.30 -0.47 -0.55 8.37 7.56 1rimA7 LEU 18 HA -0.91 0.12 0.69 -0.75 4.35 3.50 1rimA7 LEU 18 HB2 -0.29 0.13 0.13 -0.04 1.64 1.57 1rimA7 LEU 18 HB3 -0.65 -0.03 -0.04 -0.04 1.64 0.88 1rimA7 LEU 18 HG -2.87 0.00 -0.10 -0.04 1.64 -1.37 1rimA7 LEU 18 HD13 -0.09 -0.05 -0.06 -0.04 0.93 0.68 1rimA7 LEU 18 HD23 -1.43 0.00 -0.42 -0.04 0.89 -0.99 1rimA7 SER 19 H 0.00 0.61 0.18 -0.55 8.46 8.71 1rimA7 SER 19 HA 0.03 0.03 0.37 -0.75 4.49 4.16 1rimA7 SER 19 HB2 0.06 0.02 0.10 -0.04 3.95 4.09 1rimA7 SER 19 HB3 0.04 -0.00 0.16 -0.04 3.93 4.09 1rimA7 LYS 20 H 0.05 0.42 -0.45 -0.55 8.42 7.88 1rimA7 LYS 20 HA 0.05 0.10 0.59 -0.75 4.32 4.29 1rimA7 LYS 20 HB2 0.07 0.12 0.07 -0.04 1.87 2.08 1rimA7 LYS 20 HB3 0.07 0.03 -0.07 -0.04 1.79 1.78 1rimA7 LYS 20 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 1rimA7 LYS 20 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1rimA7 LYS 20 HD2 0.04 -0.01 0.12 -0.04 1.69 1.80 1rimA7 LYS 20 HD3 0.03 0.00 0.02 -0.04 1.68 1.68 1rimA7 LYS 20 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1rimA7 LYS 20 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 1rimA7 HIS 21 H 0.13 0.17 -0.18 -0.55 8.41 7.99 1rimA7 HIS 21 HA 0.09 0.07 0.59 -0.75 4.63 4.63 1rimA7 HIS 21 HB2 0.23 0.00 0.17 -0.04 3.26 3.62 1rimA7 HIS 21 HB3 0.04 0.10 0.39 -0.04 3.20 3.69 1rimA7 HIS 21 HD2 0.13 0.01 -0.49 -0.04 6.97 6.58 1rimA7 HIS 21 HE1 -0.06 0.03 0.01 -0.04 7.75 7.69 1rimA7 ILE 22 H 0.15 1.11 0.06 -0.55 8.25 9.02 1rimA7 ILE 22 HA 0.47 0.01 0.47 -0.75 4.18 4.38 1rimA7 ILE 22 HB 0.06 0.04 -0.07 -0.04 1.89 1.87 1rimA7 ILE 22 HG12 -0.00 -0.14 -0.38 -0.04 1.49 0.93 1rimA7 ILE 22 HG13 0.06 0.10 0.05 -0.04 1.21 1.39 1rimA7 ILE 22 HG23 0.14 -0.02 0.01 -0.04 0.93 1.01 1rimA7 ILE 22 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1rimA7 THR 23 H 0.05 0.34 -0.19 -0.55 8.28 7.93 1rimA7 THR 23 HA -0.01 0.05 0.33 -0.75 4.39 4.00 1rimA7 THR 23 HB 0.02 0.09 0.06 -0.04 4.32 4.45 1rimA7 THR 23 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 1rimA7 LEU 24 H -0.00 0.14 -0.70 -0.55 8.37 7.27 1rimA7 LEU 24 HA -0.03 0.13 0.87 -0.75 4.35 4.57 1rimA7 LEU 24 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1rimA7 LEU 24 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.62 1rimA7 LEU 24 HG -0.06 0.16 0.23 -0.04 1.64 1.93 1rimA7 LEU 24 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.73 1rimA7 LEU 24 HD23 0.01 -0.02 0.07 -0.04 0.89 0.92 1rimA7 HIS 25 H -0.07 0.71 0.26 -0.55 8.41 8.76 1rimA7 HIS 25 HA -0.15 0.31 0.55 -0.75 4.63 4.59 1rimA7 HIS 25 HB2 -0.48 -0.07 0.15 -0.04 3.26 2.82 1rimA7 HIS 25 HB3 -0.82 0.29 0.16 -0.04 3.20 2.79 1rimA7 HIS 25 HD2 0.06 0.05 -0.01 -0.04 6.97 7.03 1rimA7 HIS 25 HE1 0.08 -0.27 0.01 -0.04 7.75 7.52 1rimA7 GLU 26 H -0.15 0.69 -0.18 -0.55 8.60 8.41 1rimA7 GLU 26 HA -0.40 -0.01 0.38 -0.75 4.29 3.49 1rimA7 GLU 26 HB2 -0.16 -0.16 0.03 -0.04 2.09 1.76 1rimA7 GLU 26 HB3 -0.09 0.11 -0.01 -0.04 1.99 1.96 1rimA7 GLU 26 HG2 -0.06 -0.06 -0.07 -0.04 2.34 2.11 1rimA7 GLU 26 HG3 -0.08 0.05 -0.19 -0.04 2.34 2.07 1rimA7 LEU 27 H -0.09 0.16 -0.72 -0.55 8.37 7.18 1rimA7 LEU 27 HA -0.05 0.13 0.84 -0.75 4.35 4.52 1rimA7 LEU 27 HB2 -0.04 0.01 0.25 -0.04 1.64 1.82 1rimA7 LEU 27 HB3 -0.03 -0.06 0.05 -0.04 1.64 1.56 1rimA7 LEU 27 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.82 1rimA7 LEU 27 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.66 1rimA7 LEU 27 HG -0.02 -0.04 0.04 -0.04 1.64 1.57 1rimA7 LEU 28 H -0.03 0.26 0.24 -0.55 8.37 8.29 1rimA7 LEU 28 HA -0.02 0.07 0.66 -0.75 4.35 4.31 1rimA7 LEU 28 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1rimA7 LEU 28 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.64 1rimA7 LEU 28 HG -0.03 0.15 0.05 -0.04 1.64 1.77 1rimA7 LEU 28 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 1rimA7 LEU 28 HD23 -0.02 -0.03 0.10 -0.04 0.89 0.91 1rimA7 GLY 29 H -0.00 0.13 0.12 -0.55 8.43 8.14 1rimA7 GLY 29 HA2 0.03 0.18 0.91 -0.51 4.01 4.63 1rimA7 GLY 29 HA3 0.02 0.03 0.32 -0.51 4.01 3.88 1rimA7 GLU 30 H 0.01 0.20 0.10 -0.55 8.60 8.37 1rimA7 GLU 30 HA 0.01 0.14 0.71 -0.75 4.29 4.40 1rimA7 GLU 30 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.05 1rimA7 GLU 30 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 1rimA7 GLU 30 HG2 0.00 0.00 -0.19 -0.04 2.34 2.12 1rimA7 GLU 30 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 1rimA7 GLU 31 H 0.00 0.15 0.08 -0.55 8.60 8.29 1rimA7 GLU 31 HA 0.01 0.19 0.69 -0.75 4.29 4.42 1rimA7 GLU 31 HB2 0.00 -0.02 0.20 -0.04 2.09 2.23 1rimA7 GLU 31 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 1rimA7 GLU 31 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 1rimA7 GLU 31 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 1rimA7 ARG 32 H 0.01 0.38 -0.05 -0.55 8.46 8.25 1rimA7 ARG 32 HA -0.01 0.16 0.83 -0.75 4.34 4.58 1rimA7 ARG 32 HB2 0.01 0.02 0.02 -0.04 1.90 1.92 1rimA7 ARG 32 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 1rimA7 ARG 32 HG2 0.01 -0.10 -0.33 -0.04 1.67 1.21 1rimA7 ARG 32 HG3 0.02 0.01 -0.07 -0.04 1.67 1.58 1rimA7 ARG 32 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1rimA7 ARG 32 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 1rimA7 ARG 33 H -0.02 0.20 0.05 -0.55 8.46 8.14 1rimA7 ARG 33 HA -0.03 0.27 0.72 -0.75 4.34 4.54 1rimA7 ARG 33 HB2 -0.02 0.00 0.06 -0.04 1.90 1.90 1rimA7 ARG 33 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 1rimA7 ARG 33 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.57 1rimA7 ARG 33 HG3 -0.02 0.05 -0.37 -0.04 1.67 1.29 1rimA7 ARG 33 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1rimA7 ARG 33 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.13