============================================================================= 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 -14.335 13.255 4.362 -99.200 -91.000 PHE 3 1.000 -5.291 11.496 -3.128 -99.200 -91.000 PHE 12 1.000 -7.560 6.310 2.677 -99.200 -91.000 HIS 17 0.900 -6.642 12.158 6.444 -99.200 -91.000 HIS 21 0.900 -5.203 2.632 3.475 -99.200 -91.000 HIS 25 0.900 -4.295 0.204 0.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA2 TYR 1 H -0.00 0.00 0.05 -0.55 8.29 7.79 1rimA2 TYR 1 HA 0.05 0.09 0.32 -0.75 4.56 4.27 1rimA2 TYR 1 HB2 0.02 -0.05 0.11 -0.04 3.06 3.10 1rimA2 TYR 1 HB3 0.03 0.05 -0.02 -0.04 2.98 3.00 1rimA2 TYR 1 HD2 0.03 0.03 -0.22 -0.04 7.15 6.95 1rimA2 TYR 1 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.79 1rimA2 LYS 2 H 0.09 0.13 -0.06 -0.55 8.42 8.03 1rimA2 LYS 2 HA 0.10 0.22 0.74 -0.75 4.32 4.63 1rimA2 LYS 2 HB2 0.07 -0.05 0.09 -0.04 1.87 1.93 1rimA2 LYS 2 HB3 0.06 0.01 0.16 -0.04 1.79 1.98 1rimA2 LYS 2 HG2 0.08 0.03 -0.48 -0.04 1.46 1.05 1rimA2 LYS 2 HG3 0.05 -0.02 -0.05 -0.04 1.46 1.39 1rimA2 LYS 2 HD2 0.05 -0.00 0.08 -0.04 1.69 1.78 1rimA2 LYS 2 HD3 0.06 0.06 0.01 -0.04 1.68 1.76 1rimA2 LYS 2 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1rimA2 LYS 2 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 1rimA2 PHE 3 H 0.21 0.25 -0.19 -0.55 8.34 8.07 1rimA2 PHE 3 HA 0.01 0.16 0.64 -0.75 4.62 4.67 1rimA2 PHE 3 HB2 -0.02 -0.03 -0.44 -0.04 3.15 2.62 1rimA2 PHE 3 HB3 -0.00 -0.08 -0.21 -0.04 3.06 2.72 1rimA2 PHE 3 HD2 -0.08 0.03 -0.16 -0.04 7.28 7.03 1rimA2 PHE 3 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.28 1rimA2 PHE 3 HZ -0.04 0.02 0.00 -0.04 7.32 7.27 1rimA2 ALA 4 H -0.23 0.19 0.05 -0.55 8.40 7.86 1rimA2 ALA 4 HA 0.16 0.41 0.96 -0.75 4.34 5.11 1rimA2 ALA 4 HB3 0.02 0.02 -0.10 -0.04 1.41 1.31 1rimA2 CYS 5 H 0.09 0.17 0.09 -0.55 8.50 8.30 1rimA2 CYS 5 HA 0.04 0.04 0.39 -0.75 4.58 4.30 1rimA2 CYS 5 HB2 0.27 -0.11 0.10 -0.04 2.97 3.19 1rimA2 CYS 5 HB3 0.40 -0.02 0.10 -0.04 2.97 3.40 1rimA2 PRO 6 HA 0.01 0.12 0.35 -0.51 4.44 4.40 1rimA2 PRO 6 HB2 0.02 0.04 -0.05 -0.04 2.28 2.26 1rimA2 PRO 6 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1rimA2 PRO 6 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 1rimA2 PRO 6 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 1rimA2 PRO 6 HD2 0.12 0.03 0.17 -0.04 3.68 3.96 1rimA2 PRO 6 HD3 0.07 0.10 0.21 -0.04 3.65 3.98 1rimA2 GLU 7 H 0.21 -0.10 -0.39 -0.55 8.60 7.77 1rimA2 GLU 7 HA 0.06 0.21 0.77 -0.75 4.29 4.58 1rimA2 GLU 7 HB2 -0.05 0.02 -0.04 -0.04 2.09 1.97 1rimA2 GLU 7 HB3 -0.02 -0.14 -0.01 -0.04 1.99 1.78 1rimA2 GLU 7 HG2 -0.08 0.10 -0.10 -0.04 2.34 2.22 1rimA2 GLU 7 HG3 0.17 -0.02 -0.31 -0.04 2.34 2.13 1rimA2 CYS 8 H 0.42 -0.11 -0.05 -0.55 8.50 8.21 1rimA2 CYS 8 HA 0.13 0.30 0.85 -0.75 4.58 5.10 1rimA2 CYS 8 HB2 0.05 0.00 0.10 -0.04 2.97 3.09 1rimA2 CYS 8 HB3 0.21 0.07 -0.03 -0.04 2.97 3.18 1rimA2 PRO 9 HA 0.04 0.18 0.42 -0.51 4.44 4.57 1rimA2 PRO 9 HB2 0.02 0.01 0.03 -0.04 2.28 2.29 1rimA2 PRO 9 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 1rimA2 PRO 9 HG2 0.02 0.00 -0.04 -0.04 2.03 1.96 1rimA2 PRO 9 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 1rimA2 PRO 9 HD2 0.04 0.02 0.17 -0.04 3.68 3.88 1rimA2 PRO 9 HD3 0.06 0.25 0.21 -0.04 3.65 4.12 1rimA2 LYS 10 H 0.04 0.00 -0.32 -0.55 8.42 7.59 1rimA2 LYS 10 HA -0.04 0.03 0.34 -0.75 4.32 3.90 1rimA2 LYS 10 HB2 0.04 -0.08 0.03 -0.04 1.87 1.82 1rimA2 LYS 10 HB3 -0.38 0.04 -0.13 -0.04 1.79 1.28 1rimA2 LYS 10 HG2 -0.09 0.06 0.01 -0.04 1.46 1.40 1rimA2 LYS 10 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.38 1rimA2 LYS 10 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1rimA2 LYS 10 HD3 -0.18 -0.03 -0.04 -0.04 1.68 1.39 1rimA2 LYS 10 HE2 -0.41 0.02 -0.05 -0.04 2.99 2.50 1rimA2 LYS 10 HE3 -0.15 0.06 -0.01 -0.04 2.99 2.85 1rimA2 ARG 11 H -0.03 0.12 0.16 -0.55 8.46 8.16 1rimA2 ARG 11 HA 0.22 0.17 0.66 -0.75 4.34 4.64 1rimA2 ARG 11 HB2 0.13 0.08 -0.07 -0.04 1.90 1.99 1rimA2 ARG 11 HB3 0.06 0.06 0.02 -0.04 1.80 1.90 1rimA2 ARG 11 HG2 -0.03 -0.10 0.23 -0.04 1.67 1.73 1rimA2 ARG 11 HG3 0.02 0.03 0.05 -0.04 1.67 1.73 1rimA2 ARG 11 HD2 0.01 0.07 0.05 -0.04 3.22 3.31 1rimA2 ARG 11 HD3 -0.03 -0.04 0.06 -0.04 3.22 3.16 1rimA2 PHE 12 H 0.56 0.59 0.17 -0.55 8.34 9.11 1rimA2 PHE 12 HA 0.14 0.19 0.68 -0.75 4.62 4.87 1rimA2 PHE 12 HB2 0.09 0.08 -0.02 -0.04 3.15 3.27 1rimA2 PHE 12 HB3 0.16 -0.24 0.14 -0.04 3.06 3.08 1rimA2 PHE 12 HD2 0.02 0.11 -0.11 -0.04 7.28 7.26 1rimA2 PHE 12 HE2 -0.27 0.04 -0.04 -0.04 7.38 7.06 1rimA2 PHE 12 HZ -2.27 -0.03 -0.05 -0.04 7.32 4.93 1rimA2 MET 13 H 0.36 0.07 0.16 -0.55 8.47 8.51 1rimA2 MET 13 HA -0.41 0.21 0.74 -0.75 4.52 4.31 1rimA2 MET 13 HB2 0.14 0.05 0.09 -0.04 2.15 2.39 1rimA2 MET 13 HB3 -0.35 -0.07 0.10 -0.04 2.03 1.67 1rimA2 MET 13 HG2 -0.43 -0.03 -0.05 -0.04 2.63 2.08 1rimA2 MET 13 HG3 -1.24 0.07 0.08 -0.04 2.56 1.43 1rimA2 MET 13 HE3 -0.12 0.01 0.00 -0.04 2.10 1.95 1rimA2 ARG 14 H -0.42 0.05 0.14 -0.55 8.46 7.68 1rimA2 ARG 14 HA -0.31 0.29 0.80 -0.75 4.34 4.36 1rimA2 ARG 14 HB2 -0.72 -0.06 0.05 -0.04 1.90 1.12 1rimA2 ARG 14 HB3 -0.32 -0.08 0.10 -0.04 1.80 1.46 1rimA2 ARG 14 HG2 -0.24 0.04 0.00 -0.04 1.67 1.44 1rimA2 ARG 14 HG3 -0.31 0.27 -0.15 -0.04 1.67 1.44 1rimA2 ARG 14 HD2 -0.54 -0.08 -0.24 -0.04 3.22 2.32 1rimA2 ARG 14 HD3 -0.48 -0.03 -0.05 -0.04 3.22 2.62 1rimA2 SER 15 H -0.54 0.27 0.13 -0.55 8.46 7.78 1rimA2 SER 15 HA -1.87 0.14 0.35 -0.75 4.49 2.36 1rimA2 SER 15 HB2 -0.76 0.07 0.04 -0.04 3.95 3.26 1rimA2 SER 15 HB3 -1.30 0.10 0.12 -0.04 3.93 2.81 1rimA2 ASP 16 H -0.27 0.12 -0.15 -0.55 8.40 7.56 1rimA2 ASP 16 HA -0.09 0.11 0.42 -0.75 4.63 4.32 1rimA2 ASP 16 HB2 0.01 0.08 -0.03 -0.04 2.71 2.73 1rimA2 ASP 16 HB3 -0.06 0.08 0.07 -0.04 2.70 2.75 1rimA2 HIS 17 H -0.01 0.09 -0.39 -0.55 8.41 7.55 1rimA2 HIS 17 HA 0.04 0.09 0.35 -0.75 4.63 4.35 1rimA2 HIS 17 HB2 0.05 0.21 0.20 -0.04 3.26 3.68 1rimA2 HIS 17 HB3 0.35 0.05 0.08 -0.04 3.20 3.63 1rimA2 HIS 17 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.81 1rimA2 HIS 17 HE1 0.03 0.09 0.03 -0.04 7.75 7.85 1rimA2 LEU 18 H -0.22 0.30 -0.50 -0.55 8.37 7.40 1rimA2 LEU 18 HA -0.79 0.09 0.65 -0.75 4.35 3.55 1rimA2 LEU 18 HB2 -0.14 0.17 0.11 -0.04 1.64 1.74 1rimA2 LEU 18 HB3 -0.28 -0.05 -0.06 -0.04 1.64 1.20 1rimA2 LEU 18 HG -2.64 -0.02 -0.10 -0.04 1.64 -1.16 1rimA2 LEU 18 HD13 -0.13 -0.03 -0.07 -0.04 0.93 0.66 1rimA2 LEU 18 HD23 0.03 0.03 -0.50 -0.04 0.89 0.41 1rimA2 SER 19 H -0.10 0.56 0.14 -0.55 8.46 8.52 1rimA2 SER 19 HA 0.02 0.02 0.37 -0.75 4.49 4.15 1rimA2 SER 19 HB2 -0.03 0.02 0.11 -0.04 3.95 4.01 1rimA2 SER 19 HB3 -0.03 0.05 0.18 -0.04 3.93 4.10 1rimA2 LYS 20 H 0.02 0.37 -0.49 -0.55 8.42 7.77 1rimA2 LYS 20 HA 0.04 0.10 0.59 -0.75 4.32 4.30 1rimA2 LYS 20 HB2 0.03 -0.00 0.04 -0.04 1.87 1.90 1rimA2 LYS 20 HB3 0.07 0.06 0.01 -0.04 1.79 1.89 1rimA2 LYS 20 HG2 0.04 -0.01 0.09 -0.04 1.46 1.54 1rimA2 LYS 20 HG3 0.03 -0.01 0.01 -0.04 1.46 1.44 1rimA2 LYS 20 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.64 1rimA2 LYS 20 HD3 0.07 0.00 -0.26 -0.04 1.68 1.45 1rimA2 LYS 20 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1rimA2 LYS 20 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1rimA2 HIS 21 H 0.15 0.21 -0.12 -0.55 8.41 8.10 1rimA2 HIS 21 HA 0.11 0.09 0.62 -0.75 4.63 4.70 1rimA2 HIS 21 HB2 0.26 0.01 0.16 -0.04 3.26 3.65 1rimA2 HIS 21 HB3 0.11 0.12 0.35 -0.04 3.20 3.73 1rimA2 HIS 21 HD2 0.24 0.02 -0.47 -0.04 6.97 6.72 1rimA2 HIS 21 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1rimA2 ILE 22 H 0.20 1.09 0.05 -0.55 8.25 9.04 1rimA2 ILE 22 HA 0.47 -0.01 0.46 -0.75 4.18 4.34 1rimA2 ILE 22 HB 0.08 0.04 -0.08 -0.04 1.89 1.90 1rimA2 ILE 22 HG12 0.07 -0.12 -0.34 -0.04 1.49 1.06 1rimA2 ILE 22 HG13 0.09 0.11 0.04 -0.04 1.21 1.41 1rimA2 ILE 22 HG23 0.24 -0.02 -0.00 -0.04 0.93 1.11 1rimA2 ILE 22 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 1rimA2 THR 23 H 0.06 0.35 -0.21 -0.55 8.28 7.92 1rimA2 THR 23 HA -0.00 0.06 0.32 -0.75 4.39 4.02 1rimA2 THR 23 HB 0.02 0.10 0.05 -0.04 4.32 4.44 1rimA2 THR 23 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1rimA2 LEU 24 H 0.00 0.14 -0.68 -0.55 8.37 7.29 1rimA2 LEU 24 HA -0.02 0.18 0.85 -0.75 4.35 4.60 1rimA2 LEU 24 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 1rimA2 LEU 24 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1rimA2 LEU 24 HG -0.04 0.14 0.22 -0.04 1.64 1.92 1rimA2 LEU 24 HD13 -0.13 -0.02 0.00 -0.04 0.93 0.74 1rimA2 LEU 24 HD23 0.03 -0.01 0.09 -0.04 0.89 0.95 1rimA2 HIS 25 H -0.07 0.78 0.23 -0.55 8.41 8.81 1rimA2 HIS 25 HA -0.13 -0.13 0.55 -0.75 4.63 4.17 1rimA2 HIS 25 HB2 -0.44 -0.07 0.05 -0.04 3.26 2.77 1rimA2 HIS 25 HB3 -0.89 0.35 0.13 -0.04 3.20 2.74 1rimA2 HIS 25 HD2 0.07 -0.01 -0.08 -0.04 6.97 6.91 1rimA2 HIS 25 HE1 0.15 -0.24 -0.00 -0.04 7.75 7.62 1rimA2 GLU 26 H -0.19 0.77 -0.08 -0.55 8.60 8.56 1rimA2 GLU 26 HA -0.42 0.04 0.38 -0.75 4.29 3.53 1rimA2 GLU 26 HB2 -0.19 -0.16 0.04 -0.04 2.09 1.74 1rimA2 GLU 26 HB3 -0.10 0.07 -0.06 -0.04 1.99 1.86 1rimA2 GLU 26 HG2 -0.06 -0.05 -0.07 -0.04 2.34 2.12 1rimA2 GLU 26 HG3 -0.09 0.06 -0.07 -0.04 2.34 2.20 1rimA2 LEU 27 H -0.09 0.04 -0.72 -0.55 8.37 7.05 1rimA2 LEU 27 HA -0.04 0.05 0.42 -0.75 4.35 4.03 1rimA2 LEU 27 HB2 -0.03 0.14 0.24 -0.04 1.64 1.95 1rimA2 LEU 27 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.56 1rimA2 LEU 27 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.79 1rimA2 LEU 27 HD23 -0.01 -0.05 0.14 -0.04 0.89 0.93 1rimA2 LEU 27 HG -0.02 -0.06 0.05 -0.04 1.64 1.57 1rimA2 LEU 28 H -0.03 0.26 0.04 -0.55 8.37 8.09 1rimA2 LEU 28 HA -0.01 0.20 0.84 -0.75 4.35 4.63 1rimA2 LEU 28 HB2 -0.00 -0.07 0.14 -0.04 1.64 1.67 1rimA2 LEU 28 HB3 0.00 0.01 -0.08 -0.04 1.64 1.53 1rimA2 LEU 28 HG -0.01 0.07 -0.05 -0.04 1.64 1.61 1rimA2 LEU 28 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1rimA2 LEU 28 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1rimA2 GLY 29 H 0.01 -0.04 0.16 -0.55 8.43 8.01 1rimA2 GLY 29 HA2 0.17 0.02 0.40 -0.51 4.01 4.09 1rimA2 GLY 29 HA3 0.07 0.21 0.85 -0.51 4.01 4.63 1rimA2 GLU 30 H 0.04 0.08 0.10 -0.55 8.60 8.28 1rimA2 GLU 30 HA 0.04 0.18 0.90 -0.75 4.29 4.66 1rimA2 GLU 30 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 1rimA2 GLU 30 HB3 0.02 0.08 0.00 -0.04 1.99 2.05 1rimA2 GLU 30 HG2 0.02 0.06 -0.13 -0.04 2.34 2.25 1rimA2 GLU 30 HG3 0.02 -0.05 -0.79 -0.04 2.34 1.48 1rimA2 GLU 31 H 0.04 0.18 0.05 -0.55 8.60 8.33 1rimA2 GLU 31 HA 0.06 0.11 0.66 -0.75 4.29 4.36 1rimA2 GLU 31 HB2 0.03 -0.04 0.07 -0.04 2.09 2.12 1rimA2 GLU 31 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 1rimA2 GLU 31 HG2 0.02 0.04 -0.02 -0.04 2.34 2.35 1rimA2 GLU 31 HG3 0.01 -0.07 -0.41 -0.04 2.34 1.82 1rimA2 ARG 32 H 0.03 0.09 0.13 -0.55 8.46 8.16 1rimA2 ARG 32 HA 0.01 0.12 0.42 -0.75 4.34 4.13 1rimA2 ARG 32 HB2 0.01 -0.04 0.18 -0.04 1.90 2.01 1rimA2 ARG 32 HB3 -0.00 0.04 -0.00 -0.04 1.80 1.79 1rimA2 ARG 32 HG2 0.00 0.01 0.01 -0.04 1.67 1.66 1rimA2 ARG 32 HG3 0.01 0.04 0.04 -0.04 1.67 1.72 1rimA2 ARG 32 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1rimA2 ARG 32 HD3 0.01 -0.02 0.04 -0.04 3.22 3.22 1rimA2 ARG 33 H -0.01 0.11 -0.08 -0.55 8.46 7.93 1rimA2 ARG 33 HA -0.01 0.27 0.48 -0.75 4.34 4.32 1rimA2 ARG 33 HB2 -0.02 -0.04 -0.02 -0.04 1.90 1.77 1rimA2 ARG 33 HB3 -0.02 0.03 0.03 -0.04 1.80 1.81 1rimA2 ARG 33 HG2 -0.01 0.12 -0.01 -0.04 1.67 1.73 1rimA2 ARG 33 HG3 -0.01 -0.07 -0.53 -0.04 1.67 1.02 1rimA2 ARG 33 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.10 1rimA2 ARG 33 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16