============================================================================= 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 -16.736 14.614 0.297 -99.200 -91.000 PHE 3 1.000 -5.321 11.547 -3.034 -99.200 -91.000 PHE 12 1.000 -7.592 6.346 2.707 -99.200 -91.000 HIS 17 0.900 -6.664 12.104 6.390 -99.200 -91.000 HIS 21 0.900 -5.194 2.711 3.512 -99.200 -91.000 HIS 25 0.900 -4.319 0.223 0.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rimA29 TYR 1 H -0.54 0.00 0.03 -0.55 8.29 7.24 1rimA29 TYR 1 HA 0.07 0.17 -0.04 -0.75 4.56 4.01 1rimA29 TYR 1 HB2 0.02 -0.01 0.10 -0.04 3.06 3.13 1rimA29 TYR 1 HB3 0.02 -0.04 -0.00 -0.04 2.98 2.92 1rimA29 TYR 1 HD2 0.02 -0.01 0.01 -0.04 7.15 7.12 1rimA29 TYR 1 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1rimA29 LYS 2 H 0.01 0.25 0.01 -0.55 8.42 8.13 1rimA29 LYS 2 HA 0.05 0.22 0.75 -0.75 4.32 4.59 1rimA29 LYS 2 HB2 -0.18 -0.04 -0.14 -0.04 1.87 1.46 1rimA29 LYS 2 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.84 1rimA29 LYS 2 HG2 -0.00 0.01 0.09 -0.04 1.46 1.51 1rimA29 LYS 2 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 1rimA29 LYS 2 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 1rimA29 LYS 2 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 1rimA29 LYS 2 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1rimA29 LYS 2 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1rimA29 PHE 3 H 0.19 0.24 -0.14 -0.55 8.34 8.07 1rimA29 PHE 3 HA -0.00 0.17 0.75 -0.75 4.62 4.78 1rimA29 PHE 3 HB2 -0.03 -0.03 -0.35 -0.04 3.15 2.70 1rimA29 PHE 3 HB3 -0.00 -0.07 -0.15 -0.04 3.06 2.80 1rimA29 PHE 3 HD2 -0.09 0.03 -0.16 -0.04 7.28 7.02 1rimA29 PHE 3 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.28 1rimA29 PHE 3 HZ -0.04 0.02 0.00 -0.04 7.32 7.26 1rimA29 ALA 4 H -0.24 0.20 0.05 -0.55 8.40 7.86 1rimA29 ALA 4 HA 0.16 0.44 0.96 -0.75 4.34 5.14 1rimA29 ALA 4 HB3 0.01 0.01 -0.12 -0.04 1.41 1.28 1rimA29 CYS 5 H 0.09 0.18 0.09 -0.55 8.50 8.32 1rimA29 CYS 5 HA 0.04 0.03 0.39 -0.75 4.58 4.29 1rimA29 CYS 5 HB2 0.27 -0.10 0.10 -0.04 2.97 3.21 1rimA29 CYS 5 HB3 0.39 -0.03 0.11 -0.04 2.97 3.40 1rimA29 PRO 6 HA 0.01 0.12 0.36 -0.51 4.44 4.41 1rimA29 PRO 6 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 1rimA29 PRO 6 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 1rimA29 PRO 6 HG2 0.03 0.03 0.06 -0.04 2.03 2.10 1rimA29 PRO 6 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1rimA29 PRO 6 HD2 0.12 0.03 0.18 -0.04 3.68 3.97 1rimA29 PRO 6 HD3 0.06 0.09 0.21 -0.04 3.65 3.98 1rimA29 GLU 7 H 0.20 -0.08 -0.35 -0.55 8.60 7.82 1rimA29 GLU 7 HA 0.07 0.20 0.76 -0.75 4.29 4.56 1rimA29 GLU 7 HB2 -0.05 -0.04 0.00 -0.04 2.09 1.96 1rimA29 GLU 7 HB3 0.13 -0.07 -0.00 -0.04 1.99 2.00 1rimA29 GLU 7 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1rimA29 GLU 7 HG3 -0.07 0.09 -0.01 -0.04 2.34 2.31 1rimA29 CYS 8 H 0.42 -0.10 -0.03 -0.55 8.50 8.25 1rimA29 CYS 8 HA 0.13 0.28 0.82 -0.75 4.58 5.05 1rimA29 CYS 8 HB2 0.05 0.01 0.12 -0.04 2.97 3.11 1rimA29 CYS 8 HB3 0.21 0.07 0.00 -0.04 2.97 3.21 1rimA29 PRO 9 HA 0.04 0.18 0.42 -0.51 4.44 4.57 1rimA29 PRO 9 HB2 0.02 0.00 0.03 -0.04 2.28 2.30 1rimA29 PRO 9 HB3 0.03 0.07 0.04 -0.04 2.02 2.11 1rimA29 PRO 9 HG2 0.02 0.01 -0.04 -0.04 2.03 1.98 1rimA29 PRO 9 HG3 0.03 0.06 0.04 -0.04 2.03 2.12 1rimA29 PRO 9 HD2 0.04 0.04 0.17 -0.04 3.68 3.90 1rimA29 PRO 9 HD3 0.06 0.23 0.21 -0.04 3.65 4.10 1rimA29 LYS 10 H 0.04 0.01 -0.32 -0.55 8.42 7.60 1rimA29 LYS 10 HA -0.04 0.03 0.34 -0.75 4.32 3.89 1rimA29 LYS 10 HB2 0.05 -0.07 0.04 -0.04 1.87 1.85 1rimA29 LYS 10 HB3 -0.39 0.03 -0.13 -0.04 1.79 1.26 1rimA29 LYS 10 HG2 -0.12 0.05 0.01 -0.04 1.46 1.35 1rimA29 LYS 10 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.39 1rimA29 LYS 10 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1rimA29 LYS 10 HD3 -0.25 -0.00 -0.04 -0.04 1.68 1.35 1rimA29 LYS 10 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.93 1rimA29 LYS 10 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1rimA29 ARG 11 H -0.03 0.11 0.16 -0.55 8.46 8.16 1rimA29 ARG 11 HA 0.22 0.26 0.68 -0.75 4.34 4.74 1rimA29 ARG 11 HB2 0.14 0.01 -0.16 -0.04 1.90 1.84 1rimA29 ARG 11 HB3 0.08 0.07 -0.03 -0.04 1.80 1.88 1rimA29 ARG 11 HG2 0.04 0.03 0.07 -0.04 1.67 1.76 1rimA29 ARG 11 HG3 -0.00 -0.09 0.21 -0.04 1.67 1.75 1rimA29 ARG 11 HD2 0.16 0.02 -0.07 -0.04 3.22 3.30 1rimA29 ARG 11 HD3 0.06 0.02 0.03 -0.04 3.22 3.29 1rimA29 PHE 12 H 0.55 0.68 0.23 -0.55 8.34 9.24 1rimA29 PHE 12 HA 0.07 0.18 0.73 -0.75 4.62 4.84 1rimA29 PHE 12 HB2 0.07 0.07 -0.04 -0.04 3.15 3.22 1rimA29 PHE 12 HB3 0.14 -0.20 0.11 -0.04 3.06 3.08 1rimA29 PHE 12 HD2 0.01 0.10 -0.11 -0.04 7.28 7.24 1rimA29 PHE 12 HE2 -0.29 0.05 -0.04 -0.04 7.38 7.05 1rimA29 PHE 12 HZ -2.22 -0.02 -0.05 -0.04 7.32 5.00 1rimA29 MET 13 H 0.36 0.10 0.16 -0.55 8.47 8.54 1rimA29 MET 13 HA 0.09 0.24 0.60 -0.75 4.52 4.69 1rimA29 MET 13 HB2 0.19 0.03 0.14 -0.04 2.15 2.46 1rimA29 MET 13 HB3 -0.01 -0.06 0.07 -0.04 2.03 1.99 1rimA29 MET 13 HG2 0.09 0.00 0.02 -0.04 2.63 2.69 1rimA29 MET 13 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 1rimA29 MET 13 HE3 0.12 -0.00 0.02 -0.04 2.10 2.20 1rimA29 ARG 14 H -0.39 0.06 0.07 -0.55 8.46 7.64 1rimA29 ARG 14 HA -0.29 0.29 0.83 -0.75 4.34 4.42 1rimA29 ARG 14 HB2 -0.92 -0.07 0.04 -0.04 1.90 0.91 1rimA29 ARG 14 HB3 -0.34 -0.07 0.09 -0.04 1.80 1.44 1rimA29 ARG 14 HG2 -0.21 0.06 0.00 -0.04 1.67 1.48 1rimA29 ARG 14 HG3 -0.29 0.14 -0.51 -0.04 1.67 0.98 1rimA29 ARG 14 HD2 -0.36 -0.02 -0.08 -0.04 3.22 2.72 1rimA29 ARG 14 HD3 -0.24 -0.04 -0.03 -0.04 3.22 2.87 1rimA29 SER 15 H -0.53 0.26 0.13 -0.55 8.46 7.78 1rimA29 SER 15 HA -1.87 0.14 0.36 -0.75 4.49 2.36 1rimA29 SER 15 HB2 -0.47 0.00 0.07 -0.04 3.95 3.51 1rimA29 SER 15 HB3 -1.06 0.08 0.07 -0.04 3.93 2.97 1rimA29 ASP 16 H -0.28 0.12 -0.14 -0.55 8.40 7.56 1rimA29 ASP 16 HA -0.09 0.10 0.41 -0.75 4.63 4.29 1rimA29 ASP 16 HB2 0.02 0.07 -0.04 -0.04 2.71 2.72 1rimA29 ASP 16 HB3 -0.06 0.07 0.07 -0.04 2.70 2.75 1rimA29 HIS 17 H -0.06 0.10 -0.45 -0.55 8.41 7.46 1rimA29 HIS 17 HA 0.04 0.08 0.34 -0.75 4.63 4.33 1rimA29 HIS 17 HB2 0.07 0.25 0.15 -0.04 3.26 3.70 1rimA29 HIS 17 HB3 0.37 0.04 0.07 -0.04 3.20 3.64 1rimA29 HIS 17 HD2 -0.00 -0.04 -0.08 -0.04 6.97 6.81 1rimA29 HIS 17 HE1 0.04 0.08 0.03 -0.04 7.75 7.85 1rimA29 LEU 18 H -0.24 0.32 -0.51 -0.55 8.37 7.39 1rimA29 LEU 18 HA -0.78 0.11 0.69 -0.75 4.35 3.61 1rimA29 LEU 18 HB2 -0.13 0.14 0.11 -0.04 1.64 1.72 1rimA29 LEU 18 HB3 -0.29 -0.05 -0.05 -0.04 1.64 1.22 1rimA29 LEU 18 HG -2.61 -0.02 -0.12 -0.04 1.64 -1.14 1rimA29 LEU 18 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.66 1rimA29 LEU 18 HD23 0.05 0.03 -0.47 -0.04 0.89 0.46 1rimA29 SER 19 H -0.10 0.57 0.16 -0.55 8.46 8.55 1rimA29 SER 19 HA 0.02 0.03 0.37 -0.75 4.49 4.15 1rimA29 SER 19 HB2 -0.03 0.02 0.10 -0.04 3.95 4.00 1rimA29 SER 19 HB3 -0.03 0.02 0.16 -0.04 3.93 4.05 1rimA29 LYS 20 H 0.02 0.38 -0.50 -0.55 8.42 7.77 1rimA29 LYS 20 HA 0.04 0.11 0.62 -0.75 4.32 4.33 1rimA29 LYS 20 HB2 0.04 0.00 0.04 -0.04 1.87 1.91 1rimA29 LYS 20 HB3 0.07 0.05 -0.01 -0.04 1.79 1.86 1rimA29 LYS 20 HG2 0.03 -0.00 0.08 -0.04 1.46 1.53 1rimA29 LYS 20 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.43 1rimA29 LYS 20 HD2 0.07 0.03 -0.20 -0.04 1.69 1.55 1rimA29 LYS 20 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.62 1rimA29 LYS 20 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1rimA29 LYS 20 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1rimA29 HIS 21 H 0.14 0.17 -0.15 -0.55 8.41 8.03 1rimA29 HIS 21 HA 0.10 0.06 0.59 -0.75 4.63 4.64 1rimA29 HIS 21 HB2 0.24 -0.00 0.17 -0.04 3.26 3.63 1rimA29 HIS 21 HB3 0.05 0.14 0.39 -0.04 3.20 3.74 1rimA29 HIS 21 HD2 0.23 0.02 -0.44 -0.04 6.97 6.73 1rimA29 HIS 21 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 1rimA29 ILE 22 H 0.19 1.08 0.02 -0.55 8.25 8.99 1rimA29 ILE 22 HA 0.44 0.01 0.50 -0.75 4.18 4.38 1rimA29 ILE 22 HB 0.07 0.04 -0.07 -0.04 1.89 1.89 1rimA29 ILE 22 HG12 0.07 -0.13 -0.35 -0.04 1.49 1.04 1rimA29 ILE 22 HG13 0.08 0.10 0.03 -0.04 1.21 1.38 1rimA29 ILE 22 HG23 0.24 -0.02 0.01 -0.04 0.93 1.12 1rimA29 ILE 22 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 1rimA29 THR 23 H 0.05 0.33 -0.19 -0.55 8.28 7.92 1rimA29 THR 23 HA -0.01 0.06 0.33 -0.75 4.39 4.01 1rimA29 THR 23 HB 0.01 0.09 0.05 -0.04 4.32 4.44 1rimA29 THR 23 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 1rimA29 LEU 24 H -0.01 0.10 -0.78 -0.55 8.37 7.14 1rimA29 LEU 24 HA -0.03 0.15 0.87 -0.75 4.35 4.59 1rimA29 LEU 24 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1rimA29 LEU 24 HB3 -0.01 0.01 0.00 -0.04 1.64 1.61 1rimA29 LEU 24 HG -0.05 0.13 0.20 -0.04 1.64 1.89 1rimA29 LEU 24 HD13 -0.12 -0.01 0.00 -0.04 0.93 0.76 1rimA29 LEU 24 HD23 0.03 -0.01 0.05 -0.04 0.89 0.93 1rimA29 HIS 25 H -0.09 0.73 0.26 -0.55 8.41 8.77 1rimA29 HIS 25 HA -0.14 0.25 0.56 -0.75 4.63 4.55 1rimA29 HIS 25 HB2 -0.43 -0.10 0.15 -0.04 3.26 2.84 1rimA29 HIS 25 HB3 -1.00 0.30 0.20 -0.04 3.20 2.66 1rimA29 HIS 25 HD2 0.07 0.05 -0.06 -0.04 6.97 6.99 1rimA29 HIS 25 HE1 0.15 -0.23 0.02 -0.04 7.75 7.64 1rimA29 GLU 26 H -0.22 0.66 -0.11 -0.55 8.60 8.38 1rimA29 GLU 26 HA -0.44 -0.01 0.40 -0.75 4.29 3.49 1rimA29 GLU 26 HB2 -0.20 -0.14 0.07 -0.04 2.09 1.78 1rimA29 GLU 26 HB3 -0.11 0.05 -0.04 -0.04 1.99 1.84 1rimA29 GLU 26 HG2 -0.07 -0.06 -0.05 -0.04 2.34 2.13 1rimA29 GLU 26 HG3 -0.09 0.04 -0.03 -0.04 2.34 2.22 1rimA29 LEU 27 H -0.10 0.13 -0.79 -0.55 8.37 7.07 1rimA29 LEU 27 HA -0.05 0.12 0.84 -0.75 4.35 4.51 1rimA29 LEU 27 HB2 -0.04 0.03 0.24 -0.04 1.64 1.84 1rimA29 LEU 27 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.58 1rimA29 LEU 27 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 1rimA29 LEU 27 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 1rimA29 LEU 27 HG -0.02 -0.03 0.05 -0.04 1.64 1.59 1rimA29 LEU 28 H -0.03 0.18 0.20 -0.55 8.37 8.18 1rimA29 LEU 28 HA -0.01 0.19 0.82 -0.75 4.35 4.60 1rimA29 LEU 28 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 1rimA29 LEU 28 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 1rimA29 LEU 28 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 1rimA29 LEU 28 HD13 0.00 0.02 0.09 -0.04 0.93 1.00 1rimA29 LEU 28 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.75 1rimA29 GLY 29 H 0.01 0.14 0.11 -0.55 8.43 8.14 1rimA29 GLY 29 HA2 0.02 0.13 0.91 -0.51 4.01 4.56 1rimA29 GLY 29 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1rimA29 GLU 30 H 0.00 0.13 0.08 -0.55 8.60 8.26 1rimA29 GLU 30 HA 0.01 0.17 0.71 -0.75 4.29 4.43 1rimA29 GLU 30 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1rimA29 GLU 30 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 1rimA29 GLU 30 HG2 -0.01 0.04 -0.14 -0.04 2.34 2.18 1rimA29 GLU 30 HG3 0.00 0.00 -0.04 -0.04 2.34 2.26 1rimA29 GLU 31 H 0.03 -0.02 0.08 -0.55 8.60 8.14 1rimA29 GLU 31 HA 0.02 0.05 0.41 -0.75 4.29 4.03 1rimA29 GLU 31 HB2 0.05 -0.03 0.04 -0.04 2.09 2.11 1rimA29 GLU 31 HB3 0.02 0.12 -0.04 -0.04 1.99 2.05 1rimA29 GLU 31 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1rimA29 GLU 31 HG3 0.05 -0.01 0.02 -0.04 2.34 2.36 1rimA29 ARG 32 H 0.01 0.08 0.12 -0.55 8.46 8.12 1rimA29 ARG 32 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1rimA29 ARG 32 HB2 0.00 -0.03 0.19 -0.04 1.90 2.02 1rimA29 ARG 32 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1rimA29 ARG 32 HG2 0.00 -0.00 0.04 -0.04 1.67 1.66 1rimA29 ARG 32 HG3 0.00 0.03 0.04 -0.04 1.67 1.71 1rimA29 ARG 32 HD2 0.01 0.06 0.05 -0.04 3.22 3.29 1rimA29 ARG 32 HD3 0.00 -0.03 0.09 -0.04 3.22 3.24 1rimA29 ARG 33 H 0.01 0.16 0.12 -0.55 8.46 8.19 1rimA29 ARG 33 HA 0.01 0.05 0.18 -0.75 4.34 3.82 1rimA29 ARG 33 HB2 0.00 0.19 -0.21 -0.04 1.90 1.85 1rimA29 ARG 33 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 1rimA29 ARG 33 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1rimA29 ARG 33 HG3 0.00 -0.04 -0.15 -0.04 1.67 1.44 1rimA29 ARG 33 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1rimA29 ARG 33 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16