============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 2 1.000 -0.362 2.574 -6.661 -99.200 -91.000 TRP 8 1.040 15.835 1.501 -0.461 -99.200 -91.000 TRP6 8 1.020 15.949 -0.359 -1.909 -99.200 -91.000 HIS 16 0.900 -4.802 2.665 5.588 -99.200 -91.000 HIS 18 0.900 -3.958 4.920 -4.825 -99.200 -91.000 TYR 25 0.840 -9.225 -2.844 -2.905 -99.200 -91.000 TYR 29 0.840 0.014 -6.264 3.259 -99.200 -91.000 PHE 35 1.000 11.202 -3.825 -4.919 -99.200 -91.000 TYR 40 0.840 -4.802 -5.263 3.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfuA9 GLY 1 HA2 -0.02 0.01 0.13 -0.51 4.01 3.62 1zfuA9 GLY 1 HA3 0.01 0.32 0.19 -0.51 4.01 4.02 1zfuA9 PHE 2 H -0.41 0.25 0.04 -0.55 8.34 7.66 1zfuA9 PHE 2 HA -0.11 0.04 0.27 -0.75 4.62 4.06 1zfuA9 PHE 2 HB2 -0.15 0.15 -0.01 -0.04 3.15 3.10 1zfuA9 PHE 2 HB3 -0.26 -0.00 0.16 -0.04 3.06 2.92 1zfuA9 PHE 2 HD2 -0.76 0.02 -0.28 -0.04 7.28 6.21 1zfuA9 PHE 2 HE2 -0.22 0.02 -0.05 -0.04 7.38 7.09 1zfuA9 PHE 2 HZ -0.10 -0.00 -0.04 -0.04 7.32 7.14 1zfuA9 GLY 3 H -0.02 0.20 -0.55 -0.55 8.43 7.52 1zfuA9 GLY 3 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 1zfuA9 GLY 3 HA3 0.04 0.05 0.65 -0.51 4.01 4.24 1zfuA9 CYS 4 H 0.04 0.56 -0.50 -0.55 8.50 8.05 1zfuA9 CYS 4 HA -0.04 0.04 0.94 -0.75 4.58 4.76 1zfuA9 CYS 4 HB2 0.00 -0.06 -0.03 -0.04 2.97 2.85 1zfuA9 CYS 4 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 1zfuA9 ASN 5 H -0.10 0.31 0.16 -0.55 8.53 8.35 1zfuA9 ASN 5 HA -0.03 0.14 0.70 -0.75 4.76 4.82 1zfuA9 ASN 5 HB2 -0.12 0.01 0.09 -0.04 2.88 2.82 1zfuA9 ASN 5 HB3 -0.09 -0.04 -0.00 -0.04 2.79 2.62 1zfuA9 ASN 5 HD21 -0.04 0.05 -0.15 -0.04 7.03 6.84 1zfuA9 ASN 5 HD22 -0.02 -0.04 -0.13 -0.04 7.74 7.51 1zfuA9 GLY 6 H -0.34 0.89 0.37 -0.55 8.43 8.80 1zfuA9 GLY 6 HA2 -0.45 0.19 0.52 -0.51 4.01 3.76 1zfuA9 GLY 6 HA3 -1.53 -0.08 0.36 -0.51 4.01 2.25 1zfuA9 PRO 7 HA -0.12 0.20 0.24 -0.51 4.44 4.24 1zfuA9 PRO 7 HB2 0.14 -0.06 -0.00 -0.04 2.28 2.31 1zfuA9 PRO 7 HB3 -0.01 0.15 0.10 -0.04 2.02 2.23 1zfuA9 PRO 7 HG2 -0.13 -0.01 0.07 -0.04 2.03 1.91 1zfuA9 PRO 7 HG3 -0.15 0.12 -0.01 -0.04 2.03 1.95 1zfuA9 PRO 7 HD2 -1.26 0.03 0.20 -0.04 3.68 2.62 1zfuA9 PRO 7 HD3 -1.23 0.18 0.18 -0.04 3.65 2.75 1zfuA9 TRP 8 H -0.54 0.02 -0.35 -0.55 7.97 6.56 1zfuA9 TRP 8 HA -0.03 0.15 0.64 -0.75 4.62 4.62 1zfuA9 TRP 8 HB2 -0.03 0.01 0.02 -0.04 3.23 3.18 1zfuA9 TRP 8 HB3 -0.05 -0.00 0.02 -0.04 3.23 3.16 1zfuA9 TRP 8 HD1 -0.03 0.01 -0.19 -0.04 7.22 6.96 1zfuA9 TRP 8 HE1 -0.03 0.01 -0.04 -0.04 10.20 10.10 1zfuA9 TRP 8 HE3 -0.14 -0.01 0.01 -0.04 7.59 7.41 1zfuA9 TRP 8 HZ2 -0.07 0.02 -0.01 -0.04 7.44 7.34 1zfuA9 TRP 8 HZ3 -0.28 0.02 0.04 -0.04 7.13 6.87 1zfuA9 TRP 8 HH2 -0.22 0.03 0.03 -0.04 7.19 6.99 1zfuA9 ASP 9 H -1.05 -0.02 -0.22 -0.55 8.40 6.56 1zfuA9 ASP 9 HA -0.04 0.18 0.98 -0.75 4.63 5.00 1zfuA9 ASP 9 HB2 -0.50 -0.06 0.11 -0.04 2.71 2.23 1zfuA9 ASP 9 HB3 -0.12 -0.01 0.04 -0.04 2.70 2.58 1zfuA9 GLU 10 H -0.04 0.28 0.20 -0.55 8.60 8.49 1zfuA9 GLU 10 HA -0.06 0.11 0.78 -0.75 4.29 4.37 1zfuA9 GLU 10 HB2 -0.03 -0.10 0.10 -0.04 2.09 2.02 1zfuA9 GLU 10 HB3 -0.10 0.30 -0.13 -0.04 1.99 2.02 1zfuA9 GLU 10 HG2 -0.02 -0.10 -0.28 -0.04 2.34 1.91 1zfuA9 GLU 10 HG3 -0.03 0.00 -0.11 -0.04 2.34 2.16 1zfuA9 ASP 11 H -0.00 0.21 0.01 -0.55 8.40 8.07 1zfuA9 ASP 11 HA 0.02 0.23 0.93 -0.75 4.63 5.05 1zfuA9 ASP 11 HB2 0.02 0.20 -0.02 -0.04 2.71 2.87 1zfuA9 ASP 11 HB3 0.04 -0.32 0.01 -0.04 2.70 2.38 1zfuA9 ASP 12 H 0.03 0.11 0.22 -0.55 8.40 8.22 1zfuA9 ASP 12 HA 0.04 0.27 0.86 -0.75 4.63 5.05 1zfuA9 ASP 12 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 1zfuA9 ASP 12 HB3 0.03 0.08 0.05 -0.04 2.70 2.82 1zfuA9 MET 13 H 0.06 0.02 0.20 -0.55 8.47 8.20 1zfuA9 MET 13 HA 0.15 0.24 0.87 -0.75 4.52 5.03 1zfuA9 MET 13 HB2 0.06 -0.01 0.14 -0.04 2.15 2.30 1zfuA9 MET 13 HB3 0.07 0.06 0.03 -0.04 2.03 2.15 1zfuA9 MET 13 HG2 0.07 -0.03 -0.07 -0.04 2.63 2.55 1zfuA9 MET 13 HG3 0.06 0.06 0.02 -0.04 2.56 2.66 1zfuA9 MET 13 HE3 0.10 0.02 -0.03 -0.04 2.10 2.14 1zfuA9 GLN 14 H 0.06 -0.02 0.04 -0.55 8.47 8.00 1zfuA9 GLN 14 HA 0.07 0.11 0.35 -0.75 4.36 4.13 1zfuA9 GLN 14 HB2 0.04 -0.05 0.12 -0.04 2.15 2.22 1zfuA9 GLN 14 HB3 0.05 0.04 0.03 -0.04 2.02 2.09 1zfuA9 GLN 14 HG2 0.04 -0.01 -0.24 -0.04 2.40 2.14 1zfuA9 GLN 14 HG3 0.05 0.02 -0.00 -0.04 2.39 2.42 1zfuA9 GLN 14 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1zfuA9 GLN 14 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1zfuA9 CYS 15 H 0.08 -0.06 -0.57 -0.55 8.50 7.41 1zfuA9 CYS 15 HA 0.10 0.33 0.76 -0.75 4.58 5.00 1zfuA9 CYS 15 HB2 0.06 -0.03 -0.11 -0.04 2.97 2.85 1zfuA9 CYS 15 HB3 0.06 -0.02 -0.23 -0.04 2.97 2.74 1zfuA9 HIS 16 H 0.16 -0.02 -0.39 -0.55 8.41 7.62 1zfuA9 HIS 16 HA 0.01 0.07 0.43 -0.75 4.63 4.38 1zfuA9 HIS 16 HB2 0.04 0.20 0.21 -0.04 3.26 3.67 1zfuA9 HIS 16 HB3 0.03 -0.08 0.26 -0.04 3.20 3.37 1zfuA9 HIS 16 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.90 1zfuA9 HIS 16 HE1 -0.03 0.12 0.05 -0.04 7.75 7.84 1zfuA9 ASN 17 H 0.07 0.76 0.04 -0.55 8.53 8.86 1zfuA9 ASN 17 HA -0.14 0.05 0.36 -0.75 4.76 4.27 1zfuA9 ASN 17 HB2 0.04 0.18 0.11 -0.04 2.88 3.17 1zfuA9 ASN 17 HB3 0.01 0.01 -0.08 -0.04 2.79 2.68 1zfuA9 ASN 17 HD21 0.06 0.01 0.13 -0.04 7.03 7.19 1zfuA9 ASN 17 HD22 0.04 -0.02 0.01 -0.04 7.74 7.74 1zfuA9 HIS 18 H 0.13 0.22 -0.43 -0.55 8.41 7.79 1zfuA9 HIS 18 HA 0.02 0.05 0.38 -0.75 4.63 4.32 1zfuA9 HIS 18 HB2 0.10 0.05 0.10 -0.04 3.26 3.48 1zfuA9 HIS 18 HB3 0.07 0.09 0.07 -0.04 3.20 3.39 1zfuA9 HIS 18 HD2 0.16 -0.02 0.00 -0.04 6.97 7.07 1zfuA9 HIS 18 HE1 0.10 -0.01 -0.08 -0.04 7.75 7.71 1zfuA9 CYS 19 H 0.08 0.37 -0.30 -0.55 8.50 8.11 1zfuA9 CYS 19 HA 0.02 0.00 0.36 -0.75 4.58 4.20 1zfuA9 CYS 19 HB2 -0.03 0.20 0.10 -0.04 2.97 3.21 1zfuA9 CYS 19 HB3 -0.10 0.06 -0.21 -0.04 2.97 2.68 1zfuA9 LYS 20 H -0.11 0.39 -0.46 -0.55 8.42 7.68 1zfuA9 LYS 20 HA -0.08 0.05 0.42 -0.75 4.32 3.96 1zfuA9 LYS 20 HB2 -0.35 0.17 0.12 -0.04 1.87 1.76 1zfuA9 LYS 20 HB3 -0.15 -0.01 -0.06 -0.04 1.79 1.53 1zfuA9 LYS 20 HG2 -0.12 0.04 0.01 -0.04 1.46 1.35 1zfuA9 LYS 20 HG3 -0.45 -0.07 -0.06 -0.04 1.46 0.84 1zfuA9 LYS 20 HD2 -0.14 -0.00 -0.05 -0.04 1.69 1.45 1zfuA9 LYS 20 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.53 1zfuA9 LYS 20 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1zfuA9 LYS 20 HE3 -0.12 -0.00 -0.05 -0.04 2.99 2.77 1zfuA9 SER 21 H -0.08 0.32 -0.28 -0.55 8.46 7.88 1zfuA9 SER 21 HA -0.06 -0.03 0.36 -0.75 4.49 4.00 1zfuA9 SER 21 HB2 -0.13 0.07 0.18 -0.04 3.95 4.03 1zfuA9 SER 21 HB3 -0.16 0.01 0.00 -0.04 3.93 3.75 1zfuA9 ILE 22 H 0.00 0.20 -0.58 -0.55 8.25 7.32 1zfuA9 ILE 22 HA 0.01 0.04 0.66 -0.75 4.18 4.14 1zfuA9 ILE 22 HB 0.30 0.09 0.00 -0.04 1.89 2.24 1zfuA9 ILE 22 HG12 0.04 -0.05 -0.04 -0.04 1.49 1.40 1zfuA9 ILE 22 HG13 -0.01 0.11 -0.01 -0.04 1.21 1.26 1zfuA9 ILE 22 HG23 0.14 0.01 0.07 -0.04 0.93 1.11 1zfuA9 ILE 22 HD13 0.12 -0.03 -0.03 -0.04 0.88 0.91 1zfuA9 LYS 23 H -0.02 0.08 0.19 -0.55 8.42 8.11 1zfuA9 LYS 23 HA -0.06 0.25 0.86 -0.75 4.32 4.62 1zfuA9 LYS 23 HB2 -0.07 -0.03 0.09 -0.04 1.87 1.81 1zfuA9 LYS 23 HB3 -0.07 -0.02 0.09 -0.04 1.79 1.74 1zfuA9 LYS 23 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.36 1zfuA9 LYS 23 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.39 1zfuA9 LYS 23 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1zfuA9 LYS 23 HD3 -0.03 0.08 -0.05 -0.04 1.68 1.63 1zfuA9 LYS 23 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1zfuA9 LYS 23 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1zfuA9 GLY 24 H -0.14 0.23 0.13 -0.55 8.43 8.10 1zfuA9 GLY 24 HA2 -0.21 -0.02 0.37 -0.51 4.01 3.64 1zfuA9 GLY 24 HA3 -0.51 0.20 0.88 -0.51 4.01 4.07 1zfuA9 TYR 25 H -0.33 0.21 -0.32 -0.55 8.29 7.29 1zfuA9 TYR 25 HA -0.06 0.10 0.80 -0.75 4.56 4.65 1zfuA9 TYR 25 HB2 -0.13 0.13 -0.03 -0.04 3.06 2.99 1zfuA9 TYR 25 HB3 -0.19 0.04 0.05 -0.04 2.98 2.84 1zfuA9 TYR 25 HD2 -0.04 0.05 -0.23 -0.04 7.15 6.88 1zfuA9 TYR 25 HE2 -0.02 -0.00 -0.06 -0.04 6.85 6.73 1zfuA9 LYS 26 H -0.05 0.41 0.08 -0.55 8.42 8.31 1zfuA9 LYS 26 HA 0.00 0.23 0.89 -0.75 4.32 4.69 1zfuA9 LYS 26 HB2 0.03 -0.01 0.08 -0.04 1.87 1.92 1zfuA9 LYS 26 HB3 0.03 -0.03 0.22 -0.04 1.79 1.97 1zfuA9 LYS 26 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1zfuA9 LYS 26 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 1zfuA9 LYS 26 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 1zfuA9 LYS 26 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1zfuA9 LYS 26 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1zfuA9 LYS 26 HE3 0.02 0.02 -0.03 -0.04 2.99 2.97 1zfuA9 GLY 27 H -0.10 0.19 -0.18 -0.55 8.43 7.80 1zfuA9 GLY 27 HA2 0.18 0.06 0.23 -0.51 4.01 3.97 1zfuA9 GLY 27 HA3 0.04 0.16 0.86 -0.51 4.01 4.55 1zfuA9 GLY 28 H 0.11 0.25 0.23 -0.55 8.43 8.48 1zfuA9 GLY 28 HA2 -0.07 0.05 0.58 -0.51 4.01 4.05 1zfuA9 GLY 28 HA3 0.04 0.13 0.33 -0.51 4.01 4.00 1zfuA9 TYR 29 H 0.44 0.38 0.24 -0.55 8.29 8.81 1zfuA9 TYR 29 HA 0.06 0.09 0.48 -0.75 4.56 4.44 1zfuA9 TYR 29 HB2 0.03 -0.00 0.09 -0.04 3.06 3.14 1zfuA9 TYR 29 HB3 0.16 0.14 -0.28 -0.04 2.98 2.96 1zfuA9 TYR 29 HD2 0.11 -0.02 -0.06 -0.04 7.15 7.14 1zfuA9 TYR 29 HE2 -0.05 -0.01 -0.12 -0.04 6.85 6.63 1zfuA9 CYS 30 H -0.02 0.17 0.10 -0.55 8.50 8.21 1zfuA9 CYS 30 HA -0.17 0.13 0.55 -0.75 4.58 4.33 1zfuA9 CYS 30 HB2 -0.07 -0.02 0.15 -0.04 2.97 2.99 1zfuA9 CYS 30 HB3 -0.08 0.06 -0.18 -0.04 2.97 2.73 1zfuA9 ALA 31 H -0.33 0.81 0.36 -0.55 8.40 8.70 1zfuA9 ALA 31 HA -0.42 0.09 0.60 -0.75 4.34 3.86 1zfuA9 ALA 31 HB3 -0.29 0.01 0.07 -0.04 1.41 1.16 1zfuA9 LYS 32 H -0.10 0.16 0.12 -0.55 8.42 8.05 1zfuA9 LYS 32 HA -0.02 0.05 0.37 -0.75 4.32 3.97 1zfuA9 LYS 32 HB2 -0.06 0.10 -0.20 -0.04 1.87 1.68 1zfuA9 LYS 32 HB3 0.01 0.06 0.10 -0.04 1.79 1.91 1zfuA9 LYS 32 HG2 -0.03 -0.01 0.04 -0.04 1.46 1.42 1zfuA9 LYS 32 HG3 -0.06 0.01 -0.13 -0.04 1.46 1.23 1zfuA9 LYS 32 HD2 -0.07 0.04 -0.06 -0.04 1.69 1.56 1zfuA9 LYS 32 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1zfuA9 LYS 32 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 1zfuA9 LYS 32 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1zfuA9 GLY 33 H -0.02 0.11 -0.01 -0.55 8.43 7.96 1zfuA9 GLY 33 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1zfuA9 GLY 33 HA3 0.03 0.09 0.35 -0.51 4.01 3.97 1zfuA9 GLY 34 H -0.06 -0.04 -1.03 -0.55 8.43 6.76 1zfuA9 GLY 34 HA2 -0.08 0.04 -0.06 -0.51 4.01 3.40 1zfuA9 GLY 34 HA3 -0.04 0.08 0.34 -0.51 4.01 3.88 1zfuA9 PHE 35 H 0.08 0.54 -0.41 -0.55 8.34 8.00 1zfuA9 PHE 35 HA -0.17 0.09 0.53 -0.75 4.62 4.31 1zfuA9 PHE 35 HB2 -0.09 -0.03 -0.02 -0.04 3.15 2.97 1zfuA9 PHE 35 HB3 -0.07 0.07 0.04 -0.04 3.06 3.06 1zfuA9 PHE 35 HD2 -0.11 0.01 0.02 -0.04 7.28 7.15 1zfuA9 PHE 35 HE2 -0.07 0.16 0.14 -0.04 7.38 7.56 1zfuA9 PHE 35 HZ -0.01 -0.03 0.08 -0.04 7.32 7.32 1zfuA9 VAL 36 H -0.06 0.39 -0.25 -0.55 8.24 7.78 1zfuA9 VAL 36 HA -0.16 0.19 0.76 -0.75 4.13 4.17 1zfuA9 VAL 36 HB -0.12 -0.14 -0.16 -0.04 2.12 1.66 1zfuA9 VAL 36 HG13 -0.12 -0.00 -0.16 -0.04 0.97 0.65 1zfuA9 VAL 36 HG23 -0.24 0.08 -0.22 -0.04 0.95 0.52 1zfuA9 CYS 37 H -0.07 0.26 0.07 -0.55 8.50 8.21 1zfuA9 CYS 37 HA -0.11 0.11 0.80 -0.75 4.58 4.62 1zfuA9 CYS 37 HB2 -0.00 0.13 0.10 -0.04 2.97 3.16 1zfuA9 CYS 37 HB3 -0.11 0.02 -0.08 -0.04 2.97 2.75 1zfuA9 LYS 38 H -0.06 0.36 0.31 -0.55 8.42 8.48 1zfuA9 LYS 38 HA -0.20 0.18 0.69 -0.75 4.32 4.23 1zfuA9 LYS 38 HB2 0.02 0.01 -0.04 -0.04 1.87 1.82 1zfuA9 LYS 38 HB3 -0.07 0.06 0.04 -0.04 1.79 1.78 1zfuA9 LYS 38 HG2 -0.05 0.00 -0.18 -0.04 1.46 1.19 1zfuA9 LYS 38 HG3 -0.10 -0.06 -0.40 -0.04 1.46 0.87 1zfuA9 LYS 38 HD2 -0.19 -0.03 -0.03 -0.04 1.69 1.40 1zfuA9 LYS 38 HD3 0.29 -0.02 -0.14 -0.04 1.68 1.77 1zfuA9 LYS 38 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.88 1zfuA9 LYS 38 HE3 0.32 -0.02 -0.11 -0.04 2.99 3.14 1zfuA9 CYS 39 H -0.19 0.19 0.13 -0.55 8.50 8.09 1zfuA9 CYS 39 HA -0.32 0.22 1.06 -0.75 4.58 4.78 1zfuA9 CYS 39 HB2 -0.64 -0.04 0.07 -0.04 2.97 2.31 1zfuA9 CYS 39 HB3 -2.00 -0.00 0.02 -0.04 2.97 0.95 1zfuA9 TYR 40 H -0.38 0.35 0.05 -0.55 8.29 7.76 1zfuA9 TYR 40 HA 0.11 0.28 0.74 -0.75 4.56 4.93 1zfuA9 TYR 40 HB2 0.00 0.04 0.00 -0.04 3.06 3.06 1zfuA9 TYR 40 HB3 0.03 0.01 -0.18 -0.04 2.98 2.80 1zfuA9 TYR 40 HD2 0.02 0.01 -0.11 -0.04 7.15 7.02 1zfuA9 TYR 40 HE2 -0.11 -0.02 -0.27 -0.04 6.85 6.41