============================================================================= 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 -16.579 13.497 1.891 -99.200 -91.000 PHE 3 1.000 -5.141 11.682 -3.063 -99.200 -91.000 PHE 12 1.000 -7.563 6.328 2.516 -99.200 -91.000 HIS 17 0.900 -6.766 11.890 6.556 -99.200 -91.000 HIS 21 0.900 -5.194 2.688 3.493 -99.200 -91.000 HIS 25 0.900 -4.306 0.191 0.101 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA14 TYR 1 H -0.13 0.00 0.08 -0.55 8.29 7.69 1rimA14 TYR 1 HA 0.05 -0.01 0.33 -0.75 4.56 4.17 1rimA14 TYR 1 HB2 0.04 0.01 0.03 -0.04 3.06 3.10 1rimA14 TYR 1 HB3 0.03 -0.11 -0.02 -0.04 2.98 2.84 1rimA14 TYR 1 HD2 0.01 -0.02 0.05 -0.04 7.15 7.16 1rimA14 TYR 1 HE2 0.01 -0.01 0.01 -0.04 6.85 6.81 1rimA14 LYS 2 H 0.11 0.09 -0.05 -0.55 8.42 8.01 1rimA14 LYS 2 HA 0.11 0.24 0.81 -0.75 4.32 4.74 1rimA14 LYS 2 HB2 0.01 -0.01 -0.09 -0.04 1.87 1.74 1rimA14 LYS 2 HB3 0.05 -0.03 0.18 -0.04 1.79 1.96 1rimA14 LYS 2 HG2 0.04 0.05 0.05 -0.04 1.46 1.56 1rimA14 LYS 2 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1rimA14 LYS 2 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1rimA14 LYS 2 HD3 0.02 -0.04 0.09 -0.04 1.68 1.71 1rimA14 LYS 2 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 1rimA14 LYS 2 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.88 1rimA14 PHE 3 H 0.24 0.28 -0.26 -0.55 8.34 8.05 1rimA14 PHE 3 HA 0.02 0.18 0.73 -0.75 4.62 4.80 1rimA14 PHE 3 HB2 0.01 -0.06 -0.40 -0.04 3.15 2.65 1rimA14 PHE 3 HB3 0.01 -0.07 -0.19 -0.04 3.06 2.78 1rimA14 PHE 3 HD2 -0.08 0.02 -0.17 -0.04 7.28 7.02 1rimA14 PHE 3 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.29 1rimA14 PHE 3 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 1rimA14 ALA 4 H -0.19 0.20 0.05 -0.55 8.40 7.91 1rimA14 ALA 4 HA 0.17 0.32 0.99 -0.75 4.34 5.07 1rimA14 ALA 4 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 1rimA14 CYS 5 H 0.09 0.19 0.08 -0.55 8.50 8.32 1rimA14 CYS 5 HA 0.02 0.03 0.39 -0.75 4.58 4.26 1rimA14 CYS 5 HB2 0.24 -0.06 0.10 -0.04 2.97 3.21 1rimA14 CYS 5 HB3 0.40 -0.05 0.10 -0.04 2.97 3.38 1rimA14 PRO 6 HA 0.01 0.13 0.36 -0.51 4.44 4.43 1rimA14 PRO 6 HB2 0.02 0.04 -0.05 -0.04 2.28 2.25 1rimA14 PRO 6 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1rimA14 PRO 6 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 1rimA14 PRO 6 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 1rimA14 PRO 6 HD2 0.11 0.03 0.16 -0.04 3.68 3.94 1rimA14 PRO 6 HD3 0.05 0.09 0.21 -0.04 3.65 3.96 1rimA14 GLU 7 H 0.21 -0.10 -0.39 -0.55 8.60 7.76 1rimA14 GLU 7 HA 0.06 0.21 0.74 -0.75 4.29 4.55 1rimA14 GLU 7 HB2 -0.01 -0.14 -0.01 -0.04 2.09 1.90 1rimA14 GLU 7 HB3 0.02 0.08 -0.06 -0.04 1.99 1.99 1rimA14 GLU 7 HG2 -0.17 0.10 -0.04 -0.04 2.34 2.20 1rimA14 GLU 7 HG3 -0.03 0.06 -0.15 -0.04 2.34 2.18 1rimA14 CYS 8 H 0.43 -0.11 -0.06 -0.55 8.50 8.22 1rimA14 CYS 8 HA 0.13 0.28 0.81 -0.75 4.58 5.04 1rimA14 CYS 8 HB2 0.05 -0.02 0.09 -0.04 2.97 3.05 1rimA14 CYS 8 HB3 0.21 0.05 -0.05 -0.04 2.97 3.13 1rimA14 PRO 9 HA 0.04 0.18 0.43 -0.51 4.44 4.58 1rimA14 PRO 9 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 1rimA14 PRO 9 HB3 0.03 0.07 0.03 -0.04 2.02 2.10 1rimA14 PRO 9 HG2 0.02 0.00 -0.02 -0.04 2.03 1.98 1rimA14 PRO 9 HG3 0.03 0.07 0.03 -0.04 2.03 2.12 1rimA14 PRO 9 HD2 0.04 0.01 0.17 -0.04 3.68 3.87 1rimA14 PRO 9 HD3 0.06 0.24 0.19 -0.04 3.65 4.10 1rimA14 LYS 10 H 0.03 0.02 -0.20 -0.55 8.42 7.71 1rimA14 LYS 10 HA -0.05 0.02 0.32 -0.75 4.32 3.86 1rimA14 LYS 10 HB2 -0.03 -0.07 0.03 -0.04 1.87 1.77 1rimA14 LYS 10 HB3 -0.33 0.02 -0.15 -0.04 1.79 1.29 1rimA14 LYS 10 HG2 -0.07 0.01 0.03 -0.04 1.46 1.38 1rimA14 LYS 10 HG3 -0.12 -0.02 0.01 -0.04 1.46 1.29 1rimA14 LYS 10 HD2 -0.20 -0.00 0.01 -0.04 1.69 1.46 1rimA14 LYS 10 HD3 -0.39 0.05 -0.06 -0.04 1.68 1.24 1rimA14 LYS 10 HE2 -0.10 -0.06 0.07 -0.04 2.99 2.86 1rimA14 LYS 10 HE3 -0.09 0.02 0.01 -0.04 2.99 2.88 1rimA14 ARG 11 H -0.06 0.11 0.16 -0.55 8.46 8.12 1rimA14 ARG 11 HA 0.20 0.16 0.72 -0.75 4.34 4.67 1rimA14 ARG 11 HB2 0.12 0.12 -0.03 -0.04 1.90 2.07 1rimA14 ARG 11 HB3 0.06 0.05 0.03 -0.04 1.80 1.91 1rimA14 ARG 11 HG2 -0.07 -0.10 0.23 -0.04 1.67 1.70 1rimA14 ARG 11 HG3 -0.03 0.04 0.04 -0.04 1.67 1.67 1rimA14 ARG 11 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.16 1rimA14 ARG 11 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 1rimA14 PHE 12 H 0.52 0.61 0.18 -0.55 8.34 9.09 1rimA14 PHE 12 HA 0.05 0.19 0.73 -0.75 4.62 4.84 1rimA14 PHE 12 HB2 0.10 0.10 0.00 -0.04 3.15 3.31 1rimA14 PHE 12 HB3 0.14 -0.25 0.14 -0.04 3.06 3.05 1rimA14 PHE 12 HD2 0.01 0.08 -0.12 -0.04 7.28 7.22 1rimA14 PHE 12 HE2 -0.30 0.05 -0.05 -0.04 7.38 7.05 1rimA14 PHE 12 HZ -2.21 -0.02 -0.04 -0.04 7.32 5.00 1rimA14 MET 13 H 0.31 0.07 0.17 -0.55 8.47 8.48 1rimA14 MET 13 HA 0.16 0.20 0.80 -0.75 4.52 4.93 1rimA14 MET 13 HB2 0.02 -0.05 0.15 -0.04 2.15 2.24 1rimA14 MET 13 HB3 -0.06 0.01 0.02 -0.04 2.03 1.96 1rimA14 MET 13 HG2 0.12 0.02 0.03 -0.04 2.63 2.76 1rimA14 MET 13 HG3 0.23 0.07 0.03 -0.04 2.56 2.85 1rimA14 MET 13 HE3 -0.05 0.04 -0.11 -0.04 2.10 1.93 1rimA14 ARG 14 H -0.25 0.06 0.14 -0.55 8.46 7.86 1rimA14 ARG 14 HA -0.22 0.27 0.80 -0.75 4.34 4.44 1rimA14 ARG 14 HB2 -0.55 -0.09 0.04 -0.04 1.90 1.26 1rimA14 ARG 14 HB3 -0.25 -0.05 0.11 -0.04 1.80 1.58 1rimA14 ARG 14 HG2 -0.19 0.05 -0.02 -0.04 1.67 1.47 1rimA14 ARG 14 HG3 -0.20 0.26 -0.16 -0.04 1.67 1.52 1rimA14 ARG 14 HD2 -0.29 0.07 -0.27 -0.04 3.22 2.69 1rimA14 ARG 14 HD3 -1.42 -0.12 -0.08 -0.04 3.22 1.56 1rimA14 SER 15 H -0.47 0.26 0.13 -0.55 8.46 7.84 1rimA14 SER 15 HA -1.82 0.14 0.37 -0.75 4.49 2.42 1rimA14 SER 15 HB2 -1.18 0.10 0.12 -0.04 3.95 2.94 1rimA14 SER 15 HB3 -0.44 -0.02 0.14 -0.04 3.93 3.57 1rimA14 ASP 16 H -0.22 0.13 -0.10 -0.55 8.40 7.66 1rimA14 ASP 16 HA -0.07 0.10 0.42 -0.75 4.63 4.33 1rimA14 ASP 16 HB2 0.02 0.07 -0.00 -0.04 2.71 2.76 1rimA14 ASP 16 HB3 -0.04 0.07 0.08 -0.04 2.70 2.77 1rimA14 HIS 17 H 0.04 0.06 -0.44 -0.55 8.41 7.52 1rimA14 HIS 17 HA 0.06 0.09 0.34 -0.75 4.63 4.36 1rimA14 HIS 17 HB2 0.08 0.23 0.20 -0.04 3.26 3.73 1rimA14 HIS 17 HB3 0.39 0.05 0.06 -0.04 3.20 3.66 1rimA14 HIS 17 HD2 0.01 -0.05 -0.05 -0.04 6.97 6.84 1rimA14 HIS 17 HE1 0.04 0.08 0.03 -0.04 7.75 7.86 1rimA14 LEU 18 H -0.18 0.30 -0.51 -0.55 8.37 7.43 1rimA14 LEU 18 HA -0.74 0.11 0.67 -0.75 4.35 3.64 1rimA14 LEU 18 HB2 -0.12 0.15 0.12 -0.04 1.64 1.75 1rimA14 LEU 18 HB3 -0.30 -0.05 -0.06 -0.04 1.64 1.19 1rimA14 LEU 18 HG -2.69 -0.02 -0.11 -0.04 1.64 -1.22 1rimA14 LEU 18 HD13 -0.10 -0.03 -0.05 -0.04 0.93 0.70 1rimA14 LEU 18 HD23 0.00 0.02 -0.53 -0.04 0.89 0.34 1rimA14 SER 19 H -0.08 0.57 0.17 -0.55 8.46 8.58 1rimA14 SER 19 HA 0.03 0.02 0.37 -0.75 4.49 4.16 1rimA14 SER 19 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1rimA14 SER 19 HB3 -0.02 0.01 0.18 -0.04 3.93 4.06 1rimA14 LYS 20 H 0.03 0.43 -0.43 -0.55 8.42 7.89 1rimA14 LYS 20 HA 0.04 0.10 0.58 -0.75 4.32 4.29 1rimA14 LYS 20 HB2 0.06 0.07 0.03 -0.04 1.87 1.99 1rimA14 LYS 20 HB3 0.05 -0.00 0.01 -0.04 1.79 1.81 1rimA14 LYS 20 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1rimA14 LYS 20 HG3 0.03 -0.06 -0.05 -0.04 1.46 1.33 1rimA14 LYS 20 HD2 0.04 0.14 -0.09 -0.04 1.69 1.74 1rimA14 LYS 20 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 1rimA14 LYS 20 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1rimA14 LYS 20 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1rimA14 HIS 21 H 0.16 0.19 -0.17 -0.55 8.41 8.04 1rimA14 HIS 21 HA 0.11 0.08 0.63 -0.75 4.63 4.69 1rimA14 HIS 21 HB2 0.24 0.01 0.17 -0.04 3.26 3.65 1rimA14 HIS 21 HB3 0.12 0.12 0.38 -0.04 3.20 3.78 1rimA14 HIS 21 HD2 0.26 0.01 -0.47 -0.04 6.97 6.73 1rimA14 HIS 21 HE1 -0.02 0.04 0.02 -0.04 7.75 7.74 1rimA14 ILE 22 H 0.21 1.15 0.09 -0.55 8.25 9.15 1rimA14 ILE 22 HA 0.49 -0.01 0.45 -0.75 4.18 4.36 1rimA14 ILE 22 HB 0.08 0.04 -0.07 -0.04 1.89 1.90 1rimA14 ILE 22 HG12 0.07 -0.11 -0.33 -0.04 1.49 1.07 1rimA14 ILE 22 HG13 0.09 0.12 0.06 -0.04 1.21 1.43 1rimA14 ILE 22 HG23 0.23 -0.02 0.00 -0.04 0.93 1.11 1rimA14 ILE 22 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1rimA14 THR 23 H 0.06 0.36 -0.19 -0.55 8.28 7.96 1rimA14 THR 23 HA -0.00 0.05 0.32 -0.75 4.39 4.00 1rimA14 THR 23 HB 0.02 0.09 0.05 -0.04 4.32 4.44 1rimA14 THR 23 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 1rimA14 LEU 24 H 0.01 0.17 -0.61 -0.55 8.37 7.39 1rimA14 LEU 24 HA -0.02 0.17 0.80 -0.75 4.35 4.55 1rimA14 LEU 24 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.59 1rimA14 LEU 24 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 1rimA14 LEU 24 HG -0.04 0.16 0.24 -0.04 1.64 1.96 1rimA14 LEU 24 HD13 -0.13 -0.03 -0.00 -0.04 0.93 0.73 1rimA14 LEU 24 HD23 0.02 -0.01 0.09 -0.04 0.89 0.95 1rimA14 HIS 25 H -0.06 0.82 0.24 -0.55 8.41 8.87 1rimA14 HIS 25 HA -0.13 -0.14 0.60 -0.75 4.63 4.20 1rimA14 HIS 25 HB2 -0.46 -0.04 0.15 -0.04 3.26 2.87 1rimA14 HIS 25 HB3 -0.83 0.35 0.15 -0.04 3.20 2.83 1rimA14 HIS 25 HD2 0.07 -0.05 -0.04 -0.04 6.97 6.90 1rimA14 HIS 25 HE1 0.15 -0.25 0.01 -0.04 7.75 7.61 1rimA14 GLU 26 H -0.18 0.83 -0.11 -0.55 8.60 8.59 1rimA14 GLU 26 HA -0.39 0.05 0.41 -0.75 4.29 3.60 1rimA14 GLU 26 HB2 -0.14 -0.04 0.02 -0.04 2.09 1.90 1rimA14 GLU 26 HB3 -0.19 -0.10 0.03 -0.04 1.99 1.69 1rimA14 GLU 26 HG2 -0.07 0.12 -0.10 -0.04 2.34 2.25 1rimA14 GLU 26 HG3 -0.07 0.00 -0.32 -0.04 2.34 1.92 1rimA14 LEU 27 H -0.08 0.06 -0.74 -0.55 8.37 7.07 1rimA14 LEU 27 HA -0.04 0.09 0.56 -0.75 4.35 4.21 1rimA14 LEU 27 HB2 -0.03 0.10 0.25 -0.04 1.64 1.92 1rimA14 LEU 27 HB3 -0.02 -0.05 -0.00 -0.04 1.64 1.53 1rimA14 LEU 27 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.74 1rimA14 LEU 27 HD23 -0.01 -0.04 0.11 -0.04 0.89 0.90 1rimA14 LEU 27 HG -0.02 -0.06 0.05 -0.04 1.64 1.57 1rimA14 LEU 28 H -0.03 0.36 0.07 -0.55 8.37 8.22 1rimA14 LEU 28 HA -0.01 0.19 0.82 -0.75 4.35 4.60 1rimA14 LEU 28 HB2 -0.00 -0.14 0.12 -0.04 1.64 1.58 1rimA14 LEU 28 HB3 0.00 0.00 -0.04 -0.04 1.64 1.57 1rimA14 LEU 28 HG -0.01 0.01 -0.03 -0.04 1.64 1.56 1rimA14 LEU 28 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 1rimA14 LEU 28 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.80 1rimA14 GLY 29 H 0.02 -0.05 0.18 -0.55 8.43 8.03 1rimA14 GLY 29 HA2 0.21 0.02 0.40 -0.51 4.01 4.14 1rimA14 GLY 29 HA3 0.07 0.18 0.70 -0.51 4.01 4.45 1rimA14 GLU 30 H 0.07 0.08 0.14 -0.55 8.60 8.35 1rimA14 GLU 30 HA 0.04 0.22 0.93 -0.75 4.29 4.72 1rimA14 GLU 30 HB2 0.02 -0.02 -0.06 -0.04 2.09 2.00 1rimA14 GLU 30 HB3 0.02 -0.03 0.03 -0.04 1.99 1.96 1rimA14 GLU 30 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.21 1rimA14 GLU 30 HG3 0.02 0.02 -0.06 -0.04 2.34 2.28 1rimA14 GLU 31 H 0.03 0.24 0.09 -0.55 8.60 8.42 1rimA14 GLU 31 HA 0.03 0.12 0.86 -0.75 4.29 4.55 1rimA14 GLU 31 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 1rimA14 GLU 31 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1rimA14 GLU 31 HG2 0.06 0.02 -0.21 -0.04 2.34 2.16 1rimA14 GLU 31 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 1rimA14 ARG 32 H -0.00 0.17 0.10 -0.55 8.46 8.17 1rimA14 ARG 32 HA -0.00 0.03 0.47 -0.75 4.34 4.08 1rimA14 ARG 32 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 1rimA14 ARG 32 HB3 -0.03 0.01 0.19 -0.04 1.80 1.92 1rimA14 ARG 32 HG2 -0.02 0.03 -0.09 -0.04 1.67 1.54 1rimA14 ARG 32 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.62 1rimA14 ARG 32 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1rimA14 ARG 32 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1rimA14 ARG 33 H -0.01 0.17 0.18 -0.55 8.46 8.25 1rimA14 ARG 33 HA -0.02 0.14 0.39 -0.75 4.34 4.10 1rimA14 ARG 33 HB2 -0.01 0.06 -0.36 -0.04 1.90 1.54 1rimA14 ARG 33 HB3 -0.01 0.04 -0.05 -0.04 1.80 1.74 1rimA14 ARG 33 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1rimA14 ARG 33 HG3 -0.02 0.02 0.05 -0.04 1.67 1.68 1rimA14 ARG 33 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1rimA14 ARG 33 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11