============================================================================= 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 -14.333 12.167 4.286 -99.200 -91.000 PHE 3 1.000 -5.126 11.611 -3.099 -99.200 -91.000 PHE 12 1.000 -7.605 6.331 2.609 -99.200 -91.000 HIS 17 0.900 -6.796 12.080 6.354 -99.200 -91.000 HIS 21 0.900 -5.206 2.695 3.495 -99.200 -91.000 HIS 25 0.900 -4.273 0.198 0.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA22 TYR 1 H -0.25 0.00 0.10 -0.55 8.29 7.59 1rimA22 TYR 1 HA 0.05 0.06 0.38 -0.75 4.56 4.31 1rimA22 TYR 1 HB2 0.02 -0.05 0.10 -0.04 3.06 3.09 1rimA22 TYR 1 HB3 0.04 0.01 -0.10 -0.04 2.98 2.89 1rimA22 TYR 1 HD2 0.03 0.05 -0.25 -0.04 7.15 6.95 1rimA22 TYR 1 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1rimA22 LYS 2 H 0.11 0.15 -0.04 -0.55 8.42 8.08 1rimA22 LYS 2 HA 0.11 0.15 0.56 -0.75 4.32 4.38 1rimA22 LYS 2 HB2 0.07 -0.03 -0.08 -0.04 1.87 1.79 1rimA22 LYS 2 HB3 0.09 -0.03 0.21 -0.04 1.79 2.01 1rimA22 LYS 2 HG2 0.06 -0.00 0.10 -0.04 1.46 1.58 1rimA22 LYS 2 HG3 0.07 0.15 -0.10 -0.04 1.46 1.53 1rimA22 LYS 2 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1rimA22 LYS 2 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1rimA22 LYS 2 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 1rimA22 LYS 2 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1rimA22 PHE 3 H 0.22 0.25 -0.10 -0.55 8.34 8.15 1rimA22 PHE 3 HA 0.02 0.14 0.56 -0.75 4.62 4.58 1rimA22 PHE 3 HB2 -0.02 -0.01 -0.53 -0.04 3.15 2.55 1rimA22 PHE 3 HB3 -0.01 -0.08 -0.24 -0.04 3.06 2.69 1rimA22 PHE 3 HD2 -0.08 0.06 -0.10 -0.04 7.28 7.12 1rimA22 PHE 3 HE2 -0.05 0.01 0.00 -0.04 7.38 7.30 1rimA22 PHE 3 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 1rimA22 ALA 4 H -0.25 0.21 0.07 -0.55 8.40 7.88 1rimA22 ALA 4 HA 0.17 0.37 1.02 -0.75 4.34 5.14 1rimA22 ALA 4 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 1rimA22 CYS 5 H 0.10 0.20 0.11 -0.55 8.50 8.37 1rimA22 CYS 5 HA 0.02 0.03 0.39 -0.75 4.58 4.27 1rimA22 CYS 5 HB2 0.25 -0.06 0.11 -0.04 2.97 3.23 1rimA22 CYS 5 HB3 0.39 -0.04 0.11 -0.04 2.97 3.39 1rimA22 PRO 6 HA 0.00 0.12 0.36 -0.51 4.44 4.41 1rimA22 PRO 6 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 1rimA22 PRO 6 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1rimA22 PRO 6 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 1rimA22 PRO 6 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1rimA22 PRO 6 HD2 0.10 0.04 0.18 -0.04 3.68 3.96 1rimA22 PRO 6 HD3 0.04 0.09 0.22 -0.04 3.65 3.96 1rimA22 GLU 7 H 0.19 -0.09 -0.37 -0.55 8.60 7.79 1rimA22 GLU 7 HA 0.07 0.19 0.75 -0.75 4.29 4.54 1rimA22 GLU 7 HB2 -0.03 -0.04 -0.01 -0.04 2.09 1.97 1rimA22 GLU 7 HB3 0.15 -0.08 0.00 -0.04 1.99 2.02 1rimA22 GLU 7 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 1rimA22 GLU 7 HG3 -0.05 0.04 -0.03 -0.04 2.34 2.26 1rimA22 CYS 8 H 0.40 -0.10 -0.03 -0.55 8.50 8.23 1rimA22 CYS 8 HA 0.12 0.27 0.81 -0.75 4.58 5.03 1rimA22 CYS 8 HB2 0.04 0.03 0.12 -0.04 2.97 3.12 1rimA22 CYS 8 HB3 0.20 0.07 0.00 -0.04 2.97 3.20 1rimA22 PRO 9 HA 0.03 0.18 0.41 -0.51 4.44 4.56 1rimA22 PRO 9 HB2 0.01 -0.00 0.05 -0.04 2.28 2.30 1rimA22 PRO 9 HB3 0.02 0.06 0.04 -0.04 2.02 2.11 1rimA22 PRO 9 HG2 0.01 0.01 -0.04 -0.04 2.03 1.96 1rimA22 PRO 9 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1rimA22 PRO 9 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 1rimA22 PRO 9 HD3 0.05 0.22 0.20 -0.04 3.65 4.09 1rimA22 LYS 10 H 0.03 0.01 -0.39 -0.55 8.42 7.52 1rimA22 LYS 10 HA -0.06 0.03 0.36 -0.75 4.32 3.89 1rimA22 LYS 10 HB2 0.03 -0.07 0.04 -0.04 1.87 1.83 1rimA22 LYS 10 HB3 -0.44 0.02 -0.13 -0.04 1.79 1.21 1rimA22 LYS 10 HG2 -0.06 0.00 0.00 -0.04 1.46 1.37 1rimA22 LYS 10 HG3 -0.06 0.02 -0.01 -0.04 1.46 1.38 1rimA22 LYS 10 HD2 -0.12 0.02 -0.02 -0.04 1.69 1.53 1rimA22 LYS 10 HD3 -0.37 0.01 -0.05 -0.04 1.68 1.22 1rimA22 LYS 10 HE2 -0.12 -0.02 0.03 -0.04 2.99 2.83 1rimA22 LYS 10 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 1rimA22 ARG 11 H -0.06 0.13 0.17 -0.55 8.46 8.14 1rimA22 ARG 11 HA 0.21 0.17 0.72 -0.75 4.34 4.68 1rimA22 ARG 11 HB2 0.13 0.02 -0.08 -0.04 1.90 1.93 1rimA22 ARG 11 HB3 0.06 0.07 -0.00 -0.04 1.80 1.88 1rimA22 ARG 11 HG2 -0.03 0.03 0.08 -0.04 1.67 1.71 1rimA22 ARG 11 HG3 -0.06 -0.08 0.22 -0.04 1.67 1.72 1rimA22 ARG 11 HD2 0.02 0.03 -0.08 -0.04 3.22 3.16 1rimA22 ARG 11 HD3 -0.05 0.02 0.00 -0.04 3.22 3.15 1rimA22 PHE 12 H 0.56 0.67 0.22 -0.55 8.34 9.23 1rimA22 PHE 12 HA 0.21 0.20 0.75 -0.75 4.62 5.02 1rimA22 PHE 12 HB2 0.11 0.09 -0.01 -0.04 3.15 3.30 1rimA22 PHE 12 HB3 0.16 -0.23 0.14 -0.04 3.06 3.10 1rimA22 PHE 12 HD2 0.03 0.10 -0.10 -0.04 7.28 7.27 1rimA22 PHE 12 HE2 -0.27 0.05 -0.04 -0.04 7.38 7.07 1rimA22 PHE 12 HZ -2.19 0.00 -0.05 -0.04 7.32 5.04 1rimA22 MET 13 H 0.29 0.10 0.17 -0.55 8.47 8.48 1rimA22 MET 13 HA -0.53 0.12 0.77 -0.75 4.52 4.13 1rimA22 MET 13 HB2 -0.14 0.02 0.14 -0.04 2.15 2.13 1rimA22 MET 13 HB3 -0.43 0.00 0.00 -0.04 2.03 1.56 1rimA22 MET 13 HG2 -1.47 -0.06 0.09 -0.04 2.63 1.14 1rimA22 MET 13 HG3 -0.80 0.05 0.03 -0.04 2.56 1.80 1rimA22 MET 13 HE3 -0.07 0.01 0.00 -0.04 2.10 2.01 1rimA22 ARG 14 H -0.47 0.06 0.14 -0.55 8.46 7.63 1rimA22 ARG 14 HA -0.31 0.30 0.80 -0.75 4.34 4.37 1rimA22 ARG 14 HB2 -0.78 -0.06 0.05 -0.04 1.90 1.07 1rimA22 ARG 14 HB3 -0.33 -0.08 0.10 -0.04 1.80 1.45 1rimA22 ARG 14 HG2 -0.24 0.04 -0.00 -0.04 1.67 1.43 1rimA22 ARG 14 HG3 -0.29 0.25 -0.08 -0.04 1.67 1.51 1rimA22 ARG 14 HD2 -0.37 0.05 -0.27 -0.04 3.22 2.59 1rimA22 ARG 14 HD3 -0.92 -0.09 -0.09 -0.04 3.22 2.07 1rimA22 SER 15 H -0.53 0.27 0.13 -0.55 8.46 7.78 1rimA22 SER 15 HA -1.70 0.14 0.36 -0.75 4.49 2.53 1rimA22 SER 15 HB2 -0.47 -0.00 0.09 -0.04 3.95 3.52 1rimA22 SER 15 HB3 -0.92 0.07 0.07 -0.04 3.93 3.11 1rimA22 ASP 16 H -0.26 0.12 -0.15 -0.55 8.40 7.57 1rimA22 ASP 16 HA -0.08 0.10 0.43 -0.75 4.63 4.33 1rimA22 ASP 16 HB2 0.02 0.08 -0.03 -0.04 2.71 2.73 1rimA22 ASP 16 HB3 -0.05 0.07 0.07 -0.04 2.70 2.75 1rimA22 HIS 17 H -0.01 0.09 -0.39 -0.55 8.41 7.55 1rimA22 HIS 17 HA 0.04 0.09 0.34 -0.75 4.63 4.35 1rimA22 HIS 17 HB2 0.06 0.21 0.19 -0.04 3.26 3.68 1rimA22 HIS 17 HB3 0.37 0.06 0.08 -0.04 3.20 3.66 1rimA22 HIS 17 HD2 -0.02 -0.04 -0.06 -0.04 6.97 6.80 1rimA22 HIS 17 HE1 -0.03 0.08 0.03 -0.04 7.75 7.79 1rimA22 LEU 18 H -0.19 0.27 -0.51 -0.55 8.37 7.40 1rimA22 LEU 18 HA -0.75 0.12 0.69 -0.75 4.35 3.66 1rimA22 LEU 18 HB2 -0.08 0.13 0.10 -0.04 1.64 1.75 1rimA22 LEU 18 HB3 -0.28 -0.04 -0.06 -0.04 1.64 1.22 1rimA22 LEU 18 HG -2.61 -0.00 -0.12 -0.04 1.64 -1.13 1rimA22 LEU 18 HD13 -0.07 -0.04 -0.08 -0.04 0.93 0.70 1rimA22 LEU 18 HD23 0.02 -0.00 -0.53 -0.04 0.89 0.34 1rimA22 SER 19 H -0.08 0.62 0.18 -0.55 8.46 8.64 1rimA22 SER 19 HA 0.03 0.02 0.37 -0.75 4.49 4.16 1rimA22 SER 19 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1rimA22 SER 19 HB3 -0.02 0.01 0.17 -0.04 3.93 4.04 1rimA22 LYS 20 H 0.03 0.37 -0.47 -0.55 8.42 7.80 1rimA22 LYS 20 HA 0.04 0.11 0.61 -0.75 4.32 4.33 1rimA22 LYS 20 HB2 0.03 -0.00 0.05 -0.04 1.87 1.91 1rimA22 LYS 20 HB3 0.07 0.06 -0.01 -0.04 1.79 1.86 1rimA22 LYS 20 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 1rimA22 LYS 20 HG3 0.03 -0.00 0.08 -0.04 1.46 1.52 1rimA22 LYS 20 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1rimA22 LYS 20 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 1rimA22 LYS 20 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1rimA22 LYS 20 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1rimA22 HIS 21 H 0.15 0.16 -0.17 -0.55 8.41 8.00 1rimA22 HIS 21 HA 0.11 0.08 0.60 -0.75 4.63 4.68 1rimA22 HIS 21 HB2 0.25 0.01 0.17 -0.04 3.26 3.65 1rimA22 HIS 21 HB3 0.07 0.10 0.38 -0.04 3.20 3.71 1rimA22 HIS 21 HD2 0.27 -0.00 -0.43 -0.04 6.97 6.76 1rimA22 HIS 21 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 1rimA22 ILE 22 H 0.20 1.10 0.05 -0.55 8.25 9.05 1rimA22 ILE 22 HA 0.45 0.01 0.49 -0.75 4.18 4.37 1rimA22 ILE 22 HB 0.07 0.03 -0.06 -0.04 1.89 1.88 1rimA22 ILE 22 HG12 0.07 -0.13 -0.34 -0.04 1.49 1.06 1rimA22 ILE 22 HG13 0.08 0.10 0.04 -0.04 1.21 1.40 1rimA22 ILE 22 HG23 0.24 -0.02 0.01 -0.04 0.93 1.11 1rimA22 ILE 22 HD13 0.04 -0.01 0.03 -0.04 0.88 0.89 1rimA22 THR 23 H 0.05 0.33 -0.20 -0.55 8.28 7.92 1rimA22 THR 23 HA -0.01 0.05 0.33 -0.75 4.39 4.00 1rimA22 THR 23 HB 0.01 0.10 0.04 -0.04 4.32 4.44 1rimA22 THR 23 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1rimA22 LEU 24 H -0.01 0.13 -0.74 -0.55 8.37 7.20 1rimA22 LEU 24 HA -0.03 0.17 0.89 -0.75 4.35 4.63 1rimA22 LEU 24 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 1rimA22 LEU 24 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 1rimA22 LEU 24 HG -0.04 0.13 0.22 -0.04 1.64 1.91 1rimA22 LEU 24 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 1rimA22 LEU 24 HD23 0.03 -0.01 0.06 -0.04 0.89 0.94 1rimA22 HIS 25 H -0.08 0.72 0.25 -0.55 8.41 8.76 1rimA22 HIS 25 HA -0.13 0.19 0.61 -0.75 4.63 4.53 1rimA22 HIS 25 HB2 -0.42 -0.03 0.15 -0.04 3.26 2.91 1rimA22 HIS 25 HB3 -0.96 0.29 0.18 -0.04 3.20 2.67 1rimA22 HIS 25 HD2 0.07 0.07 -0.05 -0.04 6.97 7.00 1rimA22 HIS 25 HE1 0.15 -0.24 0.02 -0.04 7.75 7.64 1rimA22 GLU 26 H -0.25 0.74 -0.02 -0.55 8.60 8.51 1rimA22 GLU 26 HA -0.42 0.04 0.40 -0.75 4.29 3.56 1rimA22 GLU 26 HB2 -0.16 -0.05 0.05 -0.04 2.09 1.89 1rimA22 GLU 26 HB3 -0.26 -0.10 0.08 -0.04 1.99 1.67 1rimA22 GLU 26 HG2 -0.07 -0.09 -0.17 -0.04 2.34 1.97 1rimA22 GLU 26 HG3 -0.09 0.06 -0.27 -0.04 2.34 1.99 1rimA22 LEU 27 H -0.10 0.07 -0.87 -0.55 8.37 6.92 1rimA22 LEU 27 HA -0.04 0.09 0.64 -0.75 4.35 4.28 1rimA22 LEU 27 HB2 -0.04 0.10 0.20 -0.04 1.64 1.86 1rimA22 LEU 27 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.51 1rimA22 LEU 27 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1rimA22 LEU 27 HD23 -0.04 -0.04 -0.12 -0.04 0.89 0.65 1rimA22 LEU 27 HG -0.02 -0.02 0.08 -0.04 1.64 1.64 1rimA22 LEU 28 H -0.03 0.66 0.18 -0.55 8.37 8.63 1rimA22 LEU 28 HA -0.01 0.09 0.81 -0.75 4.35 4.49 1rimA22 LEU 28 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1rimA22 LEU 28 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 1rimA22 LEU 28 HG 0.00 0.01 0.01 -0.04 1.64 1.63 1rimA22 LEU 28 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1rimA22 LEU 28 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.56 1rimA22 GLY 29 H 0.01 0.15 0.07 -0.55 8.43 8.11 1rimA22 GLY 29 HA2 0.06 0.21 0.63 -0.51 4.01 4.40 1rimA22 GLY 29 HA3 0.03 0.00 0.32 -0.51 4.01 3.86 1rimA22 GLU 30 H 0.05 0.35 0.08 -0.55 8.60 8.55 1rimA22 GLU 30 HA 0.02 -0.03 0.46 -0.75 4.29 4.00 1rimA22 GLU 30 HB2 0.03 0.03 0.06 -0.04 2.09 2.16 1rimA22 GLU 30 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 1rimA22 GLU 30 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1rimA22 GLU 30 HG3 0.02 0.10 -0.05 -0.04 2.34 2.37 1rimA22 GLU 31 H 0.02 0.06 0.20 -0.55 8.60 8.33 1rimA22 GLU 31 HA 0.02 0.17 0.61 -0.75 4.29 4.33 1rimA22 GLU 31 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1rimA22 GLU 31 HB3 0.01 -0.09 0.14 -0.04 1.99 2.01 1rimA22 GLU 31 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.20 1rimA22 GLU 31 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1rimA22 ARG 32 H 0.01 0.02 0.10 -0.55 8.46 8.04 1rimA22 ARG 32 HA 0.00 0.10 0.63 -0.75 4.34 4.33 1rimA22 ARG 32 HB2 0.01 -0.01 0.10 -0.04 1.90 1.95 1rimA22 ARG 32 HB3 0.01 0.03 0.01 -0.04 1.80 1.80 1rimA22 ARG 32 HG2 -0.00 -0.10 0.06 -0.04 1.67 1.59 1rimA22 ARG 32 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 1rimA22 ARG 32 HD2 0.00 0.01 -0.07 -0.04 3.22 3.13 1rimA22 ARG 32 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1rimA22 ARG 33 H -0.00 0.12 0.06 -0.55 8.46 8.09 1rimA22 ARG 33 HA 0.01 0.25 0.67 -0.75 4.34 4.51 1rimA22 ARG 33 HB2 -0.02 -0.00 0.04 -0.04 1.90 1.87 1rimA22 ARG 33 HB3 -0.00 0.09 -0.11 -0.04 1.80 1.73 1rimA22 ARG 33 HG2 -0.01 0.04 0.06 -0.04 1.67 1.72 1rimA22 ARG 33 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.66 1rimA22 ARG 33 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.16 1rimA22 ARG 33 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.12