============================================================================= 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 -16.331 14.506 1.150 -99.200 -91.000 PHE 3 1.000 -5.204 11.428 -3.074 -99.200 -91.000 PHE 12 1.000 -7.663 6.159 2.978 -99.200 -91.000 HIS 17 0.900 -6.808 12.261 6.216 -99.200 -91.000 HIS 21 0.900 -5.221 2.564 3.494 -99.200 -91.000 HIS 25 0.900 -4.305 0.171 0.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA6 TYR 1 H 0.13 0.00 0.14 -0.55 8.29 8.01 1rimA6 TYR 1 HA 0.05 -0.04 -0.30 -0.75 4.56 3.51 1rimA6 TYR 1 HB2 0.02 -0.00 0.09 -0.04 3.06 3.12 1rimA6 TYR 1 HB3 0.01 0.05 0.11 -0.04 2.98 3.11 1rimA6 TYR 1 HD2 0.01 -0.01 0.03 -0.04 7.15 7.13 1rimA6 TYR 1 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1rimA6 LYS 2 H -0.02 0.22 -0.08 -0.55 8.42 7.99 1rimA6 LYS 2 HA 0.05 0.24 0.76 -0.75 4.32 4.61 1rimA6 LYS 2 HB2 -0.01 0.01 0.16 -0.04 1.87 1.98 1rimA6 LYS 2 HB3 -0.14 0.05 -0.10 -0.04 1.79 1.56 1rimA6 LYS 2 HG2 -0.13 0.02 0.00 -0.04 1.46 1.31 1rimA6 LYS 2 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1rimA6 LYS 2 HD2 -0.18 0.02 -0.03 -0.04 1.69 1.47 1rimA6 LYS 2 HD3 -0.12 -0.01 -0.00 -0.04 1.68 1.51 1rimA6 LYS 2 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 1rimA6 LYS 2 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1rimA6 PHE 3 H 0.19 0.11 -0.26 -0.55 8.34 7.82 1rimA6 PHE 3 HA -0.01 0.23 0.85 -0.75 4.62 4.93 1rimA6 PHE 3 HB2 -0.04 -0.07 -0.35 -0.04 3.15 2.65 1rimA6 PHE 3 HB3 -0.04 -0.07 -0.11 -0.04 3.06 2.80 1rimA6 PHE 3 HD2 -0.09 0.04 -0.07 -0.04 7.28 7.12 1rimA6 PHE 3 HE2 -0.05 0.03 0.02 -0.04 7.38 7.34 1rimA6 PHE 3 HZ -0.03 0.03 0.01 -0.04 7.32 7.29 1rimA6 ALA 4 H -0.33 0.21 0.05 -0.55 8.40 7.78 1rimA6 ALA 4 HA 0.06 0.43 0.93 -0.75 4.34 5.01 1rimA6 ALA 4 HB3 -0.03 0.02 -0.10 -0.04 1.41 1.26 1rimA6 CYS 5 H 0.04 0.17 0.11 -0.55 8.50 8.28 1rimA6 CYS 5 HA -0.03 0.02 0.38 -0.75 4.58 4.20 1rimA6 CYS 5 HB2 0.28 -0.13 0.12 -0.04 2.97 3.20 1rimA6 CYS 5 HB3 0.36 -0.02 0.11 -0.04 2.97 3.38 1rimA6 PRO 6 HA -0.01 0.12 0.35 -0.51 4.44 4.39 1rimA6 PRO 6 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1rimA6 PRO 6 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 1rimA6 PRO 6 HG2 0.03 0.03 0.03 -0.04 2.03 2.08 1rimA6 PRO 6 HG3 0.01 0.03 0.05 -0.04 2.03 2.09 1rimA6 PRO 6 HD2 0.11 -0.00 0.20 -0.04 3.68 3.94 1rimA6 PRO 6 HD3 -0.01 0.14 0.17 -0.04 3.65 3.92 1rimA6 GLU 7 H 0.19 -0.10 -0.43 -0.55 8.60 7.71 1rimA6 GLU 7 HA 0.05 0.20 0.75 -0.75 4.29 4.53 1rimA6 GLU 7 HB2 -0.09 -0.13 0.01 -0.04 2.09 1.83 1rimA6 GLU 7 HB3 0.04 0.06 -0.09 -0.04 1.99 1.96 1rimA6 GLU 7 HG2 -0.18 0.13 -0.02 -0.04 2.34 2.23 1rimA6 GLU 7 HG3 -0.04 0.05 -0.06 -0.04 2.34 2.25 1rimA6 CYS 8 H 0.43 -0.09 -0.03 -0.55 8.50 8.26 1rimA6 CYS 8 HA 0.12 0.29 0.86 -0.75 4.58 5.09 1rimA6 CYS 8 HB2 0.05 0.01 0.12 -0.04 2.97 3.10 1rimA6 CYS 8 HB3 0.22 0.06 -0.00 -0.04 2.97 3.21 1rimA6 PRO 9 HA 0.02 0.18 0.43 -0.51 4.44 4.56 1rimA6 PRO 9 HB2 0.01 0.01 0.07 -0.04 2.28 2.32 1rimA6 PRO 9 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 1rimA6 PRO 9 HG2 0.01 0.00 -0.06 -0.04 2.03 1.94 1rimA6 PRO 9 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 1rimA6 PRO 9 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 1rimA6 PRO 9 HD3 0.05 0.23 0.21 -0.04 3.65 4.10 1rimA6 LYS 10 H 0.01 -0.01 -0.41 -0.55 8.42 7.46 1rimA6 LYS 10 HA -0.06 0.04 0.38 -0.75 4.32 3.93 1rimA6 LYS 10 HB2 -0.08 -0.04 0.05 -0.04 1.87 1.76 1rimA6 LYS 10 HB3 -0.17 -0.03 -0.09 -0.04 1.79 1.45 1rimA6 LYS 10 HG2 -0.51 0.00 -0.07 -0.04 1.46 0.84 1rimA6 LYS 10 HG3 -0.22 0.03 0.03 -0.04 1.46 1.26 1rimA6 LYS 10 HD2 -0.08 0.02 -0.00 -0.04 1.69 1.59 1rimA6 LYS 10 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.55 1rimA6 LYS 10 HE2 -0.16 0.02 -0.01 -0.04 2.99 2.80 1rimA6 LYS 10 HE3 -0.06 -0.00 -0.00 -0.04 2.99 2.88 1rimA6 ARG 11 H -0.05 0.14 0.16 -0.55 8.46 8.15 1rimA6 ARG 11 HA 0.19 0.27 0.73 -0.75 4.34 4.78 1rimA6 ARG 11 HB2 0.13 0.08 -0.13 -0.04 1.90 1.94 1rimA6 ARG 11 HB3 0.08 0.05 -0.07 -0.04 1.80 1.81 1rimA6 ARG 11 HG2 -0.01 -0.06 0.22 -0.04 1.67 1.78 1rimA6 ARG 11 HG3 0.05 0.04 0.06 -0.04 1.67 1.78 1rimA6 ARG 11 HD2 0.01 0.07 0.11 -0.04 3.22 3.37 1rimA6 ARG 11 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 1rimA6 PHE 12 H 0.51 0.37 0.07 -0.55 8.34 8.74 1rimA6 PHE 12 HA 0.06 0.22 0.74 -0.75 4.62 4.88 1rimA6 PHE 12 HB2 0.10 -0.10 0.17 -0.04 3.15 3.28 1rimA6 PHE 12 HB3 0.19 -0.02 0.07 -0.04 3.06 3.26 1rimA6 PHE 12 HD2 0.00 0.11 -0.10 -0.04 7.28 7.25 1rimA6 PHE 12 HE2 -0.27 0.04 -0.04 -0.04 7.38 7.06 1rimA6 PHE 12 HZ -2.35 -0.01 -0.04 -0.04 7.32 4.88 1rimA6 MET 13 H 0.17 0.06 0.14 -0.55 8.47 8.29 1rimA6 MET 13 HA 0.06 0.10 0.60 -0.75 4.52 4.52 1rimA6 MET 13 HB2 0.01 -0.02 -0.20 -0.04 2.15 1.90 1rimA6 MET 13 HB3 -0.42 -0.01 -0.02 -0.04 2.03 1.53 1rimA6 MET 13 HG2 0.06 -0.04 0.08 -0.04 2.63 2.68 1rimA6 MET 13 HG3 0.14 0.20 0.21 -0.04 2.56 3.07 1rimA6 MET 13 HE3 0.08 0.01 0.03 -0.04 2.10 2.18 1rimA6 ARG 14 H -0.60 0.07 0.23 -0.55 8.46 7.62 1rimA6 ARG 14 HA -0.28 0.33 0.90 -0.75 4.34 4.54 1rimA6 ARG 14 HB2 -0.39 -0.05 0.08 -0.04 1.90 1.50 1rimA6 ARG 14 HB3 -0.21 -0.08 0.17 -0.04 1.80 1.64 1rimA6 ARG 14 HG2 -0.14 0.06 0.01 -0.04 1.67 1.56 1rimA6 ARG 14 HG3 -0.21 0.19 -0.09 -0.04 1.67 1.52 1rimA6 ARG 14 HD2 -0.97 -0.15 -0.11 -0.04 3.22 1.95 1rimA6 ARG 14 HD3 -0.09 0.06 -0.04 -0.04 3.22 3.11 1rimA6 SER 15 H -0.46 0.26 0.17 -0.55 8.46 7.88 1rimA6 SER 15 HA -1.64 0.15 0.43 -0.75 4.49 2.67 1rimA6 SER 15 HB2 -0.49 0.07 0.05 -0.04 3.95 3.55 1rimA6 SER 15 HB3 -1.05 0.10 0.13 -0.04 3.93 3.07 1rimA6 ASP 16 H -0.15 0.12 -0.06 -0.55 8.40 7.77 1rimA6 ASP 16 HA -0.03 0.12 0.45 -0.75 4.63 4.41 1rimA6 ASP 16 HB2 0.01 0.08 0.02 -0.04 2.71 2.79 1rimA6 ASP 16 HB3 -0.02 0.06 0.09 -0.04 2.70 2.79 1rimA6 HIS 17 H 0.13 0.02 -0.41 -0.55 8.41 7.61 1rimA6 HIS 17 HA 0.02 0.11 0.33 -0.75 4.63 4.34 1rimA6 HIS 17 HB2 0.00 0.14 0.20 -0.04 3.26 3.56 1rimA6 HIS 17 HB3 0.22 0.08 0.04 -0.04 3.20 3.50 1rimA6 HIS 17 HD2 -0.01 -0.09 -0.02 -0.04 6.97 6.80 1rimA6 HIS 17 HE1 0.06 0.10 -0.02 -0.04 7.75 7.84 1rimA6 LEU 18 H -0.13 0.25 -0.46 -0.55 8.37 7.48 1rimA6 LEU 18 HA -0.90 0.13 0.68 -0.75 4.35 3.50 1rimA6 LEU 18 HB2 0.05 0.13 0.10 -0.04 1.64 1.89 1rimA6 LEU 18 HB3 -0.21 -0.03 -0.06 -0.04 1.64 1.30 1rimA6 LEU 18 HG -1.76 0.02 -0.08 -0.04 1.64 -0.22 1rimA6 LEU 18 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 1rimA6 LEU 18 HD23 0.00 -0.03 -0.50 -0.04 0.89 0.32 1rimA6 SER 19 H -0.01 0.56 0.15 -0.55 8.46 8.60 1rimA6 SER 19 HA 0.05 0.02 0.38 -0.75 4.49 4.19 1rimA6 SER 19 HB2 0.02 0.03 0.10 -0.04 3.95 4.07 1rimA6 SER 19 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 1rimA6 LYS 20 H 0.02 0.42 -0.46 -0.55 8.42 7.85 1rimA6 LYS 20 HA 0.04 0.10 0.60 -0.75 4.32 4.30 1rimA6 LYS 20 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 1rimA6 LYS 20 HB3 0.05 0.06 -0.03 -0.04 1.79 1.82 1rimA6 LYS 20 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 1rimA6 LYS 20 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1rimA6 LYS 20 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1rimA6 LYS 20 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1rimA6 LYS 20 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1rimA6 LYS 20 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1rimA6 HIS 21 H 0.11 0.19 -0.17 -0.55 8.41 7.99 1rimA6 HIS 21 HA 0.10 0.10 0.62 -0.75 4.63 4.69 1rimA6 HIS 21 HB2 0.24 0.01 0.15 -0.04 3.26 3.63 1rimA6 HIS 21 HB3 -0.05 0.08 0.34 -0.04 3.20 3.53 1rimA6 HIS 21 HD2 0.22 0.01 -0.46 -0.04 6.97 6.69 1rimA6 HIS 21 HE1 -0.02 0.00 0.01 -0.04 7.75 7.70 1rimA6 ILE 22 H 0.19 1.01 0.05 -0.55 8.25 8.96 1rimA6 ILE 22 HA 0.49 0.01 0.45 -0.75 4.18 4.37 1rimA6 ILE 22 HB 0.09 0.04 -0.07 -0.04 1.89 1.90 1rimA6 ILE 22 HG12 0.08 -0.12 -0.29 -0.04 1.49 1.12 1rimA6 ILE 22 HG13 0.09 0.09 0.07 -0.04 1.21 1.42 1rimA6 ILE 22 HG23 0.24 -0.02 0.01 -0.04 0.93 1.12 1rimA6 ILE 22 HD13 0.05 -0.01 0.03 -0.04 0.88 0.90 1rimA6 THR 23 H 0.06 0.33 -0.20 -0.55 8.28 7.92 1rimA6 THR 23 HA 0.00 0.04 0.32 -0.75 4.39 4.00 1rimA6 THR 23 HB 0.02 0.11 0.15 -0.04 4.32 4.57 1rimA6 THR 23 HG23 0.01 0.02 -0.10 -0.04 1.22 1.12 1rimA6 LEU 24 H 0.00 0.13 -0.68 -0.55 8.37 7.28 1rimA6 LEU 24 HA -0.02 0.15 0.82 -0.75 4.35 4.54 1rimA6 LEU 24 HB2 -0.02 -0.01 0.04 -0.04 1.64 1.61 1rimA6 LEU 24 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.62 1rimA6 LEU 24 HG -0.05 0.14 0.20 -0.04 1.64 1.89 1rimA6 LEU 24 HD13 -0.13 -0.00 -0.02 -0.04 0.93 0.74 1rimA6 LEU 24 HD23 0.02 -0.02 0.09 -0.04 0.89 0.94 1rimA6 HIS 25 H -0.06 0.67 0.22 -0.55 8.41 8.69 1rimA6 HIS 25 HA -0.13 0.37 0.47 -0.75 4.63 4.59 1rimA6 HIS 25 HB2 -0.46 -0.09 0.13 -0.04 3.26 2.80 1rimA6 HIS 25 HB3 -0.85 0.31 0.14 -0.04 3.20 2.76 1rimA6 HIS 25 HD2 0.08 0.01 -0.05 -0.04 6.97 6.96 1rimA6 HIS 25 HE1 0.14 -0.26 0.01 -0.04 7.75 7.60 1rimA6 GLU 26 H -0.16 0.73 -0.20 -0.55 8.60 8.42 1rimA6 GLU 26 HA -0.40 -0.03 0.32 -0.75 4.29 3.42 1rimA6 GLU 26 HB2 -0.11 -0.06 0.02 -0.04 2.09 1.90 1rimA6 GLU 26 HB3 -0.14 -0.06 0.02 -0.04 1.99 1.77 1rimA6 GLU 26 HG2 -0.04 -0.10 -0.07 -0.04 2.34 2.09 1rimA6 GLU 26 HG3 -0.07 -0.00 -0.25 -0.04 2.34 1.98 1rimA6 LEU 27 H -0.08 0.23 -0.80 -0.55 8.37 7.17 1rimA6 LEU 27 HA -0.04 0.11 0.79 -0.75 4.35 4.45 1rimA6 LEU 27 HB2 -0.03 0.09 0.23 -0.04 1.64 1.89 1rimA6 LEU 27 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 1rimA6 LEU 27 HD13 -0.03 -0.04 0.06 -0.04 0.93 0.88 1rimA6 LEU 27 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1rimA6 LEU 27 HG -0.03 -0.00 -0.12 -0.04 1.64 1.45 1rimA6 LEU 28 H -0.02 0.43 0.20 -0.55 8.37 8.43 1rimA6 LEU 28 HA -0.00 0.11 0.89 -0.75 4.35 4.60 1rimA6 LEU 28 HB2 -0.01 -0.04 0.10 -0.04 1.64 1.64 1rimA6 LEU 28 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.55 1rimA6 LEU 28 HG 0.00 0.03 0.06 -0.04 1.64 1.69 1rimA6 LEU 28 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1rimA6 LEU 28 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1rimA6 GLY 29 H 0.02 0.11 0.13 -0.55 8.43 8.15 1rimA6 GLY 29 HA2 0.10 0.10 0.60 -0.51 4.01 4.30 1rimA6 GLY 29 HA3 0.07 0.03 0.28 -0.51 4.01 3.87 1rimA6 GLU 30 H 0.07 0.10 0.15 -0.55 8.60 8.38 1rimA6 GLU 30 HA 0.02 0.10 0.56 -0.75 4.29 4.22 1rimA6 GLU 30 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 1rimA6 GLU 30 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 1rimA6 GLU 30 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1rimA6 GLU 30 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 1rimA6 GLU 31 H 0.02 0.16 0.13 -0.55 8.60 8.36 1rimA6 GLU 31 HA 0.01 0.07 0.53 -0.75 4.29 4.15 1rimA6 GLU 31 HB2 0.01 -0.04 0.21 -0.04 2.09 2.22 1rimA6 GLU 31 HB3 0.01 0.07 0.06 -0.04 1.99 2.08 1rimA6 GLU 31 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1rimA6 GLU 31 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 1rimA6 ARG 32 H 0.01 0.21 0.23 -0.55 8.46 8.36 1rimA6 ARG 32 HA -0.00 0.09 0.49 -0.75 4.34 4.17 1rimA6 ARG 32 HB2 0.00 0.06 0.12 -0.04 1.90 2.04 1rimA6 ARG 32 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.71 1rimA6 ARG 32 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 1rimA6 ARG 32 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1rimA6 ARG 32 HD2 -0.02 -0.04 0.05 -0.04 3.22 3.17 1rimA6 ARG 32 HD3 -0.02 0.01 0.05 -0.04 3.22 3.23 1rimA6 ARG 33 H -0.01 0.09 0.05 -0.55 8.46 8.05 1rimA6 ARG 33 HA -0.00 0.28 0.73 -0.75 4.34 4.59 1rimA6 ARG 33 HB2 -0.00 0.01 0.06 -0.04 1.90 1.93 1rimA6 ARG 33 HB3 -0.00 0.07 -0.05 -0.04 1.80 1.78 1rimA6 ARG 33 HG2 -0.01 0.03 0.01 -0.04 1.67 1.66 1rimA6 ARG 33 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.64 1rimA6 ARG 33 HD2 -0.01 -0.03 0.06 -0.04 3.22 3.20 1rimA6 ARG 33 HD3 -0.01 0.02 0.04 -0.04 3.22 3.23