============================================================================= 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 2 0.840 2.602 -3.312 3.994 -99.200 -91.000 TYR 15 0.840 6.378 1.262 -7.219 -99.200 -91.000 TYR 19 0.840 15.021 -6.400 10.269 -99.200 -91.000 TRP 24 1.040 14.398 -7.482 4.335 -99.200 -91.000 TRP6 24 1.020 12.574 -8.466 5.494 -99.200 -91.000 PHE 26 1.000 9.360 1.150 -0.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmhA1 CYS 1 HA -0.24 0.03 0.38 -0.75 4.58 4.00 1zmhA1 CYS 1 HB2 -0.28 -0.05 -0.08 -0.04 2.97 2.51 1zmhA1 CYS 1 HB3 -0.94 -0.00 -0.13 -0.04 2.97 1.85 1zmhA1 TYR 2 H -0.29 0.58 0.27 -0.55 8.29 8.30 1zmhA1 TYR 2 HA -0.12 0.11 0.83 -0.75 4.56 4.63 1zmhA1 TYR 2 HB2 -0.06 -0.09 -0.07 -0.04 3.06 2.80 1zmhA1 TYR 2 HB3 -0.03 0.10 -0.11 -0.04 2.98 2.90 1zmhA1 TYR 2 HD2 -0.06 -0.04 -0.08 -0.04 7.15 6.94 1zmhA1 TYR 2 HE2 -0.03 -0.05 -0.05 -0.04 6.85 6.69 1zmhA1 CYS 3 H 0.01 0.13 0.11 -0.55 8.50 8.20 1zmhA1 CYS 3 HA 0.19 0.24 0.71 -0.75 4.58 4.96 1zmhA1 CYS 3 HB2 -0.25 -0.02 0.09 -0.04 2.97 2.74 1zmhA1 CYS 3 HB3 -0.10 -0.01 -0.09 -0.04 2.97 2.73 1zmhA1 ARG 4 H 0.35 0.69 0.27 -0.55 8.46 9.21 1zmhA1 ARG 4 HA 0.43 0.17 0.80 -0.75 4.34 4.98 1zmhA1 ARG 4 HB2 0.12 -0.08 -0.22 -0.04 1.90 1.67 1zmhA1 ARG 4 HB3 0.09 0.07 -0.07 -0.04 1.80 1.84 1zmhA1 ARG 4 HG2 0.12 0.10 -0.21 -0.04 1.67 1.63 1zmhA1 ARG 4 HG3 0.13 0.09 -0.42 -0.04 1.67 1.42 1zmhA1 ARG 4 HD2 0.03 -0.13 -0.00 -0.04 3.22 3.08 1zmhA1 ARG 4 HD3 0.01 0.05 -0.02 -0.04 3.22 3.21 1zmhA1 ILE 5 H 0.00 0.37 0.16 -0.55 8.25 8.24 1zmhA1 ILE 5 HA -0.18 0.07 0.71 -0.75 4.18 4.02 1zmhA1 ILE 5 HB -1.35 -0.01 -0.31 -0.04 1.89 0.18 1zmhA1 ILE 5 HG12 -0.41 -0.03 0.05 -0.04 1.49 1.07 1zmhA1 ILE 5 HG13 -0.47 0.18 0.18 -0.04 1.21 1.06 1zmhA1 ILE 5 HG23 -0.92 0.00 -0.06 -0.04 0.93 -0.09 1zmhA1 ILE 5 HD13 -1.02 -0.02 -0.12 -0.04 0.88 -0.33 1zmhA1 PRO 6 HA -0.16 0.11 0.40 -0.51 4.44 4.28 1zmhA1 PRO 6 HB2 -0.07 0.03 0.10 -0.04 2.28 2.30 1zmhA1 PRO 6 HB3 -0.11 0.03 0.12 -0.04 2.02 2.02 1zmhA1 PRO 6 HG2 -0.05 0.04 -0.04 -0.04 2.03 1.94 1zmhA1 PRO 6 HG3 -0.06 0.03 0.07 -0.04 2.03 2.02 1zmhA1 PRO 6 HD2 -0.06 0.10 0.31 -0.04 3.68 3.99 1zmhA1 PRO 6 HD3 -0.10 0.11 0.22 -0.04 3.65 3.84 1zmhA1 ALA 7 H -0.03 0.24 -0.25 -0.55 8.40 7.82 1zmhA1 ALA 7 HA 0.00 0.11 0.71 -0.75 4.34 4.41 1zmhA1 ALA 7 HB3 -0.01 0.03 -0.15 -0.04 1.41 1.24 1zmhA1 CYS 8 H 0.01 0.10 0.03 -0.55 8.50 8.09 1zmhA1 CYS 8 HA 0.02 0.06 0.57 -0.75 4.58 4.48 1zmhA1 CYS 8 HB2 -0.00 0.03 -0.13 -0.04 2.97 2.84 1zmhA1 CYS 8 HB3 0.01 0.04 -0.23 -0.04 2.97 2.75 1zmhA1 ILE 9 H 0.00 0.08 0.06 -0.55 8.25 7.85 1zmhA1 ILE 9 HA -0.01 0.18 0.50 -0.75 4.18 4.10 1zmhA1 ILE 9 HB -0.02 -0.11 0.13 -0.04 1.89 1.85 1zmhA1 ILE 9 HG12 -0.02 -0.08 -0.03 -0.04 1.49 1.32 1zmhA1 ILE 9 HG13 -0.03 0.09 -0.19 -0.04 1.21 1.05 1zmhA1 ILE 9 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.85 1zmhA1 ILE 9 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.73 1zmhA1 ALA 10 H -0.01 0.12 0.11 -0.55 8.40 8.06 1zmhA1 ALA 10 HA -0.00 -0.01 0.30 -0.75 4.34 3.87 1zmhA1 ALA 10 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 1zmhA1 GLY 11 H 0.00 0.16 0.16 -0.55 8.43 8.21 1zmhA1 GLY 11 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1zmhA1 GLY 11 HA3 0.01 0.12 0.54 -0.51 4.01 4.17 1zmhA1 GLU 12 H 0.01 0.51 -0.32 -0.55 8.60 8.25 1zmhA1 GLU 12 HA 0.05 0.17 0.58 -0.75 4.29 4.33 1zmhA1 GLU 12 HB2 0.02 -0.05 -0.04 -0.04 2.09 1.98 1zmhA1 GLU 12 HB3 0.05 -0.04 -0.03 -0.04 1.99 1.92 1zmhA1 GLU 12 HG2 0.07 -0.08 -0.08 -0.04 2.34 2.21 1zmhA1 GLU 12 HG3 0.03 0.08 -0.15 -0.04 2.34 2.26 1zmhA1 ARG 13 H 0.08 0.66 0.22 -0.55 8.46 8.87 1zmhA1 ARG 13 HA -0.08 0.13 0.76 -0.75 4.34 4.39 1zmhA1 ARG 13 HB2 -0.08 0.04 -0.01 -0.04 1.90 1.81 1zmhA1 ARG 13 HB3 -0.08 0.02 0.05 -0.04 1.80 1.76 1zmhA1 ARG 13 HG2 -1.11 0.07 -0.35 -0.04 1.67 0.24 1zmhA1 ARG 13 HG3 -0.30 -0.09 0.07 -0.04 1.67 1.31 1zmhA1 ARG 13 HD2 -0.11 -0.02 -0.04 -0.04 3.22 3.01 1zmhA1 ARG 13 HD3 -0.28 0.01 -0.02 -0.04 3.22 2.89 1zmhA1 ARG 14 H -0.15 0.15 0.13 -0.55 8.46 8.04 1zmhA1 ARG 14 HA 0.01 0.18 0.61 -0.75 4.34 4.39 1zmhA1 ARG 14 HB2 -0.00 -0.07 0.05 -0.04 1.90 1.84 1zmhA1 ARG 14 HB3 -0.05 0.01 0.16 -0.04 1.80 1.88 1zmhA1 ARG 14 HG2 0.03 0.02 -0.15 -0.04 1.67 1.53 1zmhA1 ARG 14 HG3 0.10 0.00 0.10 -0.04 1.67 1.83 1zmhA1 ARG 14 HD2 0.08 0.00 0.08 -0.04 3.22 3.34 1zmhA1 ARG 14 HD3 0.04 0.00 0.04 -0.04 3.22 3.26 1zmhA1 TYR 15 H 0.26 0.80 0.36 -0.55 8.29 9.16 1zmhA1 TYR 15 HA 0.09 0.21 0.83 -0.75 4.56 4.93 1zmhA1 TYR 15 HB2 0.30 0.04 0.02 -0.04 3.06 3.39 1zmhA1 TYR 15 HB3 0.16 -0.01 0.07 -0.04 2.98 3.16 1zmhA1 TYR 15 HD2 0.06 -0.01 -0.02 -0.04 7.15 7.14 1zmhA1 TYR 15 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 1zmhA1 THR 17 HA 0.20 -0.02 0.39 -0.75 4.39 4.20 1zmhA1 THR 17 HB 0.13 0.07 0.09 -0.04 4.32 4.57 1zmhA1 THR 17 HG23 0.09 -0.02 0.05 -0.04 1.22 1.30 1zmhA1 CYS 18 H 0.28 0.48 0.16 -0.55 8.50 8.87 1zmhA1 CYS 18 HA 0.08 0.21 0.54 -0.75 4.58 4.66 1zmhA1 CYS 18 HB2 -0.02 -0.07 -0.17 -0.04 2.97 2.67 1zmhA1 CYS 18 HB3 -0.03 0.02 0.03 -0.04 2.97 2.94 1zmhA1 ILE 19 H 0.07 0.25 0.11 -0.55 8.25 8.13 1zmhA1 ILE 19 HA 0.30 0.41 0.99 -0.75 4.18 5.12 1zmhA1 ILE 19 HB 0.07 -0.02 0.10 -0.04 1.89 2.00 1zmhA1 ILE 19 HG12 0.12 0.07 -0.12 -0.04 1.49 1.52 1zmhA1 ILE 19 HG13 0.10 -0.07 -0.42 -0.04 1.21 0.78 1zmhA1 ILE 19 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1zmhA1 ILE 19 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 1zmhA1 TYR 20 H 0.42 0.60 0.17 -0.55 8.29 8.92 1zmhA1 TYR 20 HA -0.01 0.08 0.64 -0.75 4.56 4.52 1zmhA1 TYR 20 HB2 -0.36 0.09 -0.10 -0.04 3.06 2.65 1zmhA1 TYR 20 HB3 -0.79 0.01 -0.11 -0.04 2.98 2.06 1zmhA1 TYR 20 HD2 0.10 0.02 -0.07 -0.04 7.15 7.16 1zmhA1 TYR 20 HE2 0.07 0.01 -0.04 -0.04 6.85 6.85 1zmhA1 GLN 21 H -0.57 0.17 0.12 -0.55 8.47 7.65 1zmhA1 GLN 21 HA -0.24 0.03 0.30 -0.75 4.36 3.70 1zmhA1 GLN 21 HB2 0.03 0.15 0.07 -0.04 2.15 2.36 1zmhA1 GLN 21 HB3 -0.10 0.02 0.18 -0.04 2.02 2.08 1zmhA1 GLN 21 HG2 -2.40 -0.11 -0.12 -0.04 2.40 -0.27 1zmhA1 GLN 21 HG3 -0.28 0.05 -0.08 -0.04 2.39 2.03 1zmhA1 GLN 21 HE21 -0.03 0.00 0.01 -0.04 6.97 6.91 1zmhA1 GLN 21 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 1zmhA1 GLY 22 H 0.00 0.02 -0.32 -0.55 8.43 7.58 1zmhA1 GLY 22 HA2 0.04 -0.02 0.22 -0.51 4.01 3.74 1zmhA1 GLY 22 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 1zmhA1 ARG 23 H 0.23 0.32 -0.35 -0.55 8.46 8.11 1zmhA1 ARG 23 HA 0.04 0.19 0.96 -0.75 4.34 4.79 1zmhA1 ARG 23 HB2 0.07 0.03 -0.08 -0.04 1.90 1.87 1zmhA1 ARG 23 HB3 -0.14 0.01 0.01 -0.04 1.80 1.64 1zmhA1 ARG 23 HG2 0.05 0.18 -0.26 -0.04 1.67 1.61 1zmhA1 ARG 23 HG3 -0.05 -0.05 -0.06 -0.04 1.67 1.47 1zmhA1 ARG 23 HD2 0.00 0.16 0.08 -0.04 3.22 3.42 1zmhA1 ARG 23 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1zmhA1 LEU 24 H 0.02 0.15 0.15 -0.55 8.37 8.13 1zmhA1 LEU 24 HA 0.24 0.23 0.90 -0.75 4.35 4.97 1zmhA1 LEU 24 HB2 0.06 -0.04 0.09 -0.04 1.64 1.71 1zmhA1 LEU 24 HB3 0.03 -0.02 0.16 -0.04 1.64 1.76 1zmhA1 LEU 24 HG 0.10 0.06 -0.11 -0.04 1.64 1.64 1zmhA1 LEU 24 HD13 0.11 0.04 0.01 -0.04 0.93 1.05 1zmhA1 LEU 24 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1zmhA1 TRP 25 H 0.51 0.85 0.38 -0.55 7.97 9.16 1zmhA1 TRP 25 HA 0.06 0.19 0.91 -0.75 4.62 5.02 1zmhA1 TRP 25 HB2 0.10 -0.13 -0.03 -0.04 3.23 3.13 1zmhA1 TRP 25 HB3 0.08 0.05 -0.07 -0.04 3.23 3.25 1zmhA1 TRP 25 HD1 0.11 0.20 -0.22 -0.04 7.22 7.27 1zmhA1 TRP 25 HE1 0.20 0.29 -0.04 -0.04 10.20 10.60 1zmhA1 TRP 25 HE3 0.05 -0.06 -0.67 -0.04 7.59 6.87 1zmhA1 TRP 25 HZ2 0.36 0.00 -0.13 -0.04 7.44 7.63 1zmhA1 TRP 25 HZ3 0.02 0.04 -0.10 -0.04 7.13 7.04 1zmhA1 TRP 25 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.13 1zmhA1 ALA 26 H 0.18 0.52 0.22 -0.55 8.40 8.78 1zmhA1 ALA 26 HA 0.17 0.11 0.80 -0.75 4.34 4.67 1zmhA1 ALA 26 HB3 0.09 0.01 -0.02 -0.04 1.41 1.45 1zmhA1 PHE 27 H 0.27 0.24 0.16 -0.55 8.34 8.46 1zmhA1 PHE 27 HA 0.12 0.16 0.72 -0.75 4.62 4.86 1zmhA1 PHE 27 HB2 0.08 0.14 -0.25 -0.04 3.15 3.08 1zmhA1 PHE 27 HB3 0.10 -0.05 -0.13 -0.04 3.06 2.93 1zmhA1 PHE 27 HD2 0.08 -0.10 -0.22 -0.04 7.28 7.01 1zmhA1 PHE 27 HE2 -0.02 -0.01 -0.16 -0.04 7.38 7.15 1zmhA1 PHE 27 HZ -0.04 0.01 -0.12 -0.04 7.32 7.12 1zmhA1 CYS 28 H -0.27 0.68 0.17 -0.55 8.50 8.54 1zmhA1 CYS 28 HA 0.04 0.22 0.74 -0.75 4.58 4.84 1zmhA1 CYS 28 HB2 0.04 0.09 0.06 -0.04 2.97 3.12 1zmhA1 CYS 28 HB3 0.04 -0.05 -0.12 -0.04 2.97 2.80 1zmhA1 CYS 29 H 0.20 0.69 0.25 -0.55 8.50 9.10 1zmhA1 CYS 29 HA -0.02 0.28 0.78 -0.75 4.58 4.87 1zmhA1 CYS 29 HB2 0.18 0.00 0.08 -0.04 2.97 3.20 1zmhA1 CYS 29 HB3 -0.01 0.05 0.08 -0.04 2.97 3.05