============================================================================= 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 -6.412 23.502 24.957 -99.200 -91.000 TYR 15 0.840 -9.172 28.923 36.446 -99.200 -91.000 TYR 19 0.840 -8.436 33.291 16.980 -99.200 -91.000 TRP 24 1.040 -13.116 32.966 20.955 -99.200 -91.000 TRP6 24 1.020 -13.294 31.028 19.630 -99.200 -91.000 PHE 26 1.000 -7.248 31.674 29.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmiA1 CYS 1 HA -0.33 0.04 0.37 -0.75 4.58 3.91 1zmiA1 CYS 1 HB2 -0.14 -0.05 -0.08 -0.04 2.97 2.66 1zmiA1 CYS 1 HB3 -0.72 0.01 -0.07 -0.04 2.97 2.15 1zmiA1 TYR 2 H -0.15 0.58 0.33 -0.55 8.29 8.50 1zmiA1 TYR 2 HA -0.02 0.13 0.76 -0.75 4.56 4.68 1zmiA1 TYR 2 HB2 -0.01 -0.06 -0.07 -0.04 3.06 2.88 1zmiA1 TYR 2 HB3 -0.00 0.02 -0.03 -0.04 2.98 2.92 1zmiA1 TYR 2 HD2 -0.04 -0.05 -0.02 -0.04 7.15 7.00 1zmiA1 TYR 2 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 1zmiA1 CYS 3 H 0.11 0.19 0.13 -0.55 8.50 8.39 1zmiA1 CYS 3 HA 0.24 0.38 0.89 -0.75 4.58 5.34 1zmiA1 CYS 3 HB2 -0.28 -0.02 0.08 -0.04 2.97 2.71 1zmiA1 CYS 3 HB3 -0.08 -0.02 -0.13 -0.04 2.97 2.70 1zmiA1 ARG 4 H 0.34 0.59 0.20 -0.55 8.46 9.04 1zmiA1 ARG 4 HA 0.44 0.19 0.93 -0.75 4.34 5.15 1zmiA1 ARG 4 HB2 0.16 -0.07 -0.30 -0.04 1.90 1.66 1zmiA1 ARG 4 HB3 0.15 0.08 -0.16 -0.04 1.80 1.83 1zmiA1 ARG 4 HG2 0.13 0.09 -0.31 -0.04 1.67 1.53 1zmiA1 ARG 4 HG3 0.17 -0.04 -0.52 -0.04 1.67 1.23 1zmiA1 ARG 4 HD2 0.08 -0.08 -0.11 -0.04 3.22 3.07 1zmiA1 ARG 4 HD3 0.06 0.06 -0.11 -0.04 3.22 3.20 1zmiA1 ILE 5 H 0.24 0.33 0.15 -0.55 8.25 8.42 1zmiA1 ILE 5 HA -0.04 0.12 0.70 -0.75 4.18 4.21 1zmiA1 ILE 5 HB -0.34 -0.01 0.08 -0.04 1.89 1.58 1zmiA1 ILE 5 HG12 -0.43 0.10 0.11 -0.04 1.49 1.23 1zmiA1 ILE 5 HG13 -0.60 -0.11 -0.40 -0.04 1.21 0.06 1zmiA1 ILE 5 HG23 -0.22 0.01 -0.10 -0.04 0.93 0.58 1zmiA1 ILE 5 HD13 -1.65 0.01 -0.12 -0.04 0.88 -0.92 1zmiA1 PRO 6 HA -0.05 0.07 0.39 -0.51 4.44 4.33 1zmiA1 PRO 6 HB2 -0.02 0.03 0.02 -0.04 2.28 2.26 1zmiA1 PRO 6 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1zmiA1 PRO 6 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1zmiA1 PRO 6 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 1zmiA1 PRO 6 HD2 0.01 0.12 0.31 -0.04 3.68 4.08 1zmiA1 PRO 6 HD3 -0.02 0.10 0.22 -0.04 3.65 3.92 1zmiA1 ALA 7 H 0.04 0.31 -0.10 -0.55 8.40 8.10 1zmiA1 ALA 7 HA 0.04 0.10 0.77 -0.75 4.34 4.49 1zmiA1 ALA 7 HB3 0.01 0.02 -0.15 -0.04 1.41 1.25 1zmiA1 CYS 8 H 0.04 0.08 0.04 -0.55 8.50 8.11 1zmiA1 CYS 8 HA 0.06 0.06 0.40 -0.75 4.58 4.35 1zmiA1 CYS 8 HB2 0.02 0.02 -0.10 -0.04 2.97 2.87 1zmiA1 CYS 8 HB3 0.03 0.05 -0.15 -0.04 2.97 2.87 1zmiA1 ILE 9 H 0.04 0.09 0.02 -0.55 8.25 7.86 1zmiA1 ILE 9 HA 0.02 0.20 0.82 -0.75 4.18 4.46 1zmiA1 ILE 9 HB 0.01 -0.09 0.14 -0.04 1.89 1.91 1zmiA1 ILE 9 HG12 0.03 -0.06 -0.04 -0.04 1.49 1.38 1zmiA1 ILE 9 HG13 0.03 0.20 -0.26 -0.04 1.21 1.13 1zmiA1 ILE 9 HG23 0.02 0.01 -0.10 -0.04 0.93 0.81 1zmiA1 ILE 9 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1zmiA1 ALA 10 H 0.01 0.10 0.11 -0.55 8.40 8.08 1zmiA1 ALA 10 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1zmiA1 ALA 10 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1zmiA1 GLY 11 H 0.01 0.13 0.18 -0.55 8.43 8.21 1zmiA1 GLY 11 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1zmiA1 GLY 11 HA3 0.02 0.11 0.58 -0.51 4.01 4.22 1zmiA1 GLU 12 H 0.02 0.36 -0.18 -0.55 8.60 8.26 1zmiA1 GLU 12 HA 0.04 0.28 0.82 -0.75 4.29 4.68 1zmiA1 GLU 12 HB2 0.04 0.05 -0.06 -0.04 2.09 2.07 1zmiA1 GLU 12 HB3 0.04 -0.06 -0.08 -0.04 1.99 1.85 1zmiA1 GLU 12 HG2 0.05 0.01 -0.19 -0.04 2.34 2.17 1zmiA1 GLU 12 HG3 0.05 0.05 -0.43 -0.04 2.34 1.97 1zmiA1 ARG 13 H 0.09 0.61 0.21 -0.55 8.46 8.82 1zmiA1 ARG 13 HA -0.03 0.12 0.56 -0.75 4.34 4.23 1zmiA1 ARG 13 HB2 -0.15 0.03 -0.02 -0.04 1.90 1.72 1zmiA1 ARG 13 HB3 -0.16 -0.02 0.13 -0.04 1.80 1.72 1zmiA1 ARG 13 HG2 -0.02 0.06 -0.04 -0.04 1.67 1.62 1zmiA1 ARG 13 HG3 0.02 -0.03 -0.41 -0.04 1.67 1.21 1zmiA1 ARG 13 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1zmiA1 ARG 13 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1zmiA1 ARG 14 H -0.11 0.13 0.15 -0.55 8.46 8.08 1zmiA1 ARG 14 HA -0.00 0.21 0.71 -0.75 4.34 4.51 1zmiA1 ARG 14 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 1zmiA1 ARG 14 HB3 -0.06 0.01 0.17 -0.04 1.80 1.88 1zmiA1 ARG 14 HG2 0.04 0.02 -0.06 -0.04 1.67 1.63 1zmiA1 ARG 14 HG3 0.08 0.06 0.14 -0.04 1.67 1.91 1zmiA1 ARG 14 HD2 0.05 -0.05 0.05 -0.04 3.22 3.23 1zmiA1 ARG 14 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 1zmiA1 TYR 15 H 0.14 0.77 0.38 -0.55 8.29 9.03 1zmiA1 TYR 15 HA 0.07 0.20 0.83 -0.75 4.56 4.90 1zmiA1 TYR 15 HB2 -0.04 0.03 0.00 -0.04 3.06 3.01 1zmiA1 TYR 15 HB3 0.18 0.00 0.07 -0.04 2.98 3.19 1zmiA1 TYR 15 HD2 -0.04 0.02 -0.03 -0.04 7.15 7.07 1zmiA1 TYR 15 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 1zmiA1 THR 17 HA 0.19 0.01 0.45 -0.75 4.39 4.29 1zmiA1 THR 17 HB 0.07 0.00 0.04 -0.04 4.32 4.39 1zmiA1 THR 17 HG23 0.11 0.00 0.01 -0.04 1.22 1.30 1zmiA1 CYS 18 H 0.25 0.50 0.22 -0.55 8.50 8.92 1zmiA1 CYS 18 HA 0.03 0.22 0.84 -0.75 4.58 4.91 1zmiA1 CYS 18 HB2 0.11 -0.07 -0.19 -0.04 2.97 2.78 1zmiA1 CYS 18 HB3 -0.03 0.03 -0.03 -0.04 2.97 2.89 1zmiA1 ILE 19 H 0.07 0.24 0.13 -0.55 8.25 8.13 1zmiA1 ILE 19 HA 0.27 0.34 0.94 -0.75 4.18 4.98 1zmiA1 ILE 19 HB 0.08 -0.02 0.12 -0.04 1.89 2.03 1zmiA1 ILE 19 HG12 0.10 0.06 -0.15 -0.04 1.49 1.46 1zmiA1 ILE 19 HG13 0.07 -0.01 -0.20 -0.04 1.21 1.03 1zmiA1 ILE 19 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 1zmiA1 ILE 19 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.82 1zmiA1 TYR 20 H 0.45 0.66 0.16 -0.55 8.29 9.01 1zmiA1 TYR 20 HA 0.03 0.05 0.67 -0.75 4.56 4.56 1zmiA1 TYR 20 HB2 -0.25 0.10 -0.22 -0.04 3.06 2.65 1zmiA1 TYR 20 HB3 -0.59 0.01 -0.14 -0.04 2.98 2.22 1zmiA1 TYR 20 HD2 -0.39 0.01 -0.02 -0.04 7.15 6.71 1zmiA1 TYR 20 HE2 -0.09 0.00 -0.02 -0.04 6.85 6.71 1zmiA1 GLN 21 H -0.22 0.17 0.12 -0.55 8.47 8.00 1zmiA1 GLN 21 HA -0.18 0.03 0.32 -0.75 4.36 3.78 1zmiA1 GLN 21 HB2 -0.14 0.12 -0.24 -0.04 2.15 1.85 1zmiA1 GLN 21 HB3 -0.11 0.03 0.17 -0.04 2.02 2.07 1zmiA1 GLN 21 HG2 -1.28 -0.07 0.01 -0.04 2.40 1.02 1zmiA1 GLN 21 HG3 -0.81 0.04 -0.05 -0.04 2.39 1.52 1zmiA1 GLN 21 HE21 -0.09 0.01 0.02 -0.04 6.97 6.87 1zmiA1 GLN 21 HE22 -0.23 -0.01 0.03 -0.04 7.69 7.44 1zmiA1 GLY 22 H 0.04 0.02 -0.26 -0.55 8.43 7.68 1zmiA1 GLY 22 HA2 0.03 -0.02 0.25 -0.51 4.01 3.76 1zmiA1 GLY 22 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 1zmiA1 ARG 23 H 0.20 0.29 -0.30 -0.55 8.46 8.10 1zmiA1 ARG 23 HA -0.01 0.15 0.91 -0.75 4.34 4.65 1zmiA1 ARG 23 HB2 -0.06 0.07 -0.12 -0.04 1.90 1.75 1zmiA1 ARG 23 HB3 -0.33 0.04 -0.01 -0.04 1.80 1.46 1zmiA1 ARG 23 HG2 -0.08 0.01 -0.11 -0.04 1.67 1.45 1zmiA1 ARG 23 HG3 -0.01 0.12 -0.33 -0.04 1.67 1.41 1zmiA1 ARG 23 HD2 -0.26 -0.01 -0.07 -0.04 3.22 2.84 1zmiA1 ARG 23 HD3 -0.26 -0.02 -0.03 -0.04 3.22 2.87 1zmiA1 LEU 24 H -0.06 0.15 0.18 -0.55 8.37 8.09 1zmiA1 LEU 24 HA 0.23 0.35 0.96 -0.75 4.35 5.13 1zmiA1 LEU 24 HB2 -0.01 -0.04 0.15 -0.04 1.64 1.69 1zmiA1 LEU 24 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 1zmiA1 LEU 24 HG 0.04 -0.06 -0.07 -0.04 1.64 1.51 1zmiA1 LEU 24 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1zmiA1 LEU 24 HD23 0.09 0.03 -0.05 -0.04 0.89 0.92 1zmiA1 TRP 25 H 0.41 0.57 0.35 -0.55 7.97 8.75 1zmiA1 TRP 25 HA 0.06 0.21 0.80 -0.75 4.62 4.93 1zmiA1 TRP 25 HB2 0.11 -0.10 -0.15 -0.04 3.23 3.05 1zmiA1 TRP 25 HB3 0.10 0.00 -0.21 -0.04 3.23 3.08 1zmiA1 TRP 25 HD1 0.10 0.16 -0.28 -0.04 7.22 7.16 1zmiA1 TRP 25 HE1 0.13 0.39 -0.05 -0.04 10.20 10.63 1zmiA1 TRP 25 HE3 0.09 -0.10 -0.54 -0.04 7.59 6.99 1zmiA1 TRP 25 HZ2 0.12 0.02 -0.13 -0.04 7.44 7.41 1zmiA1 TRP 25 HZ3 0.08 -0.01 -0.04 -0.04 7.13 7.12 1zmiA1 TRP 25 HH2 0.12 -0.01 -0.06 -0.04 7.19 7.19 1zmiA1 ALA 26 H 0.22 0.64 0.24 -0.55 8.40 8.96 1zmiA1 ALA 26 HA 0.17 0.09 0.75 -0.75 4.34 4.60 1zmiA1 ALA 26 HB3 0.12 0.01 0.02 -0.04 1.41 1.51 1zmiA1 PHE 27 H 0.29 0.24 0.22 -0.55 8.34 8.54 1zmiA1 PHE 27 HA 0.10 0.21 0.80 -0.75 4.62 4.98 1zmiA1 PHE 27 HB2 0.08 0.07 -0.23 -0.04 3.15 3.03 1zmiA1 PHE 27 HB3 0.09 -0.02 0.05 -0.04 3.06 3.15 1zmiA1 PHE 27 HD2 0.06 -0.04 -0.21 -0.04 7.28 7.05 1zmiA1 PHE 27 HE2 -0.03 0.00 -0.14 -0.04 7.38 7.18 1zmiA1 PHE 27 HZ -0.06 -0.00 -0.09 -0.04 7.32 7.13 1zmiA1 CYS 28 H -0.15 0.80 0.32 -0.55 8.50 8.92 1zmiA1 CYS 28 HA -0.02 0.23 0.77 -0.75 4.58 4.81 1zmiA1 CYS 28 HB2 0.05 0.04 0.04 -0.04 2.97 3.06 1zmiA1 CYS 28 HB3 0.03 -0.03 -0.12 -0.04 2.97 2.81 1zmiA1 CYS 29 H 0.10 0.64 0.25 -0.55 8.50 8.94 1zmiA1 CYS 29 HA -0.17 0.28 0.85 -0.75 4.58 4.79 1zmiA1 CYS 29 HB2 -0.36 -0.00 0.05 -0.04 2.97 2.62 1zmiA1 CYS 29 HB3 -0.28 0.05 0.07 -0.04 2.97 2.77