============================================================================= 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 0.602 2.115 -7.338 -99.200 -91.000 TRP 8 1.040 17.351 3.177 -0.497 -99.200 -91.000 TRP6 8 1.020 18.679 1.692 -1.762 -99.200 -91.000 HIS 16 0.900 -4.649 2.634 6.045 -99.200 -91.000 HIS 18 0.900 -3.667 3.347 -4.474 -99.200 -91.000 TYR 25 0.840 -9.928 -2.173 -3.045 -99.200 -91.000 TYR 29 0.840 1.459 -5.634 4.466 -99.200 -91.000 PHE 35 1.000 12.034 -3.812 -4.352 -99.200 -91.000 TYR 40 0.840 -5.619 -5.947 4.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfuA4 GLY 1 HA2 0.12 0.11 0.26 -0.51 4.01 3.99 1zfuA4 GLY 1 HA3 0.03 -0.05 0.15 -0.51 4.01 3.63 1zfuA4 PHE 2 H -0.22 0.22 0.09 -0.55 8.34 7.88 1zfuA4 PHE 2 HA -0.08 0.04 0.30 -0.75 4.62 4.13 1zfuA4 PHE 2 HB2 -0.12 0.20 -0.03 -0.04 3.15 3.16 1zfuA4 PHE 2 HB3 -0.23 -0.01 0.16 -0.04 3.06 2.95 1zfuA4 PHE 2 HD2 -0.32 0.02 -0.19 -0.04 7.28 6.74 1zfuA4 PHE 2 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 1zfuA4 PHE 2 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.23 1zfuA4 GLY 3 H -0.00 0.11 -0.23 -0.55 8.43 7.76 1zfuA4 GLY 3 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 1zfuA4 GLY 3 HA3 0.04 0.07 0.56 -0.51 4.01 4.16 1zfuA4 CYS 4 H 0.05 0.39 -0.76 -0.55 8.50 7.63 1zfuA4 CYS 4 HA -0.01 -0.03 0.92 -0.75 4.58 4.71 1zfuA4 CYS 4 HB2 0.02 0.16 0.06 -0.04 2.97 3.17 1zfuA4 CYS 4 HB3 -0.02 0.19 0.17 -0.04 2.97 3.27 1zfuA4 ASN 5 H -0.02 0.35 0.02 -0.55 8.53 8.33 1zfuA4 ASN 5 HA -0.04 0.18 0.68 -0.75 4.76 4.83 1zfuA4 ASN 5 HB2 0.03 0.35 0.13 -0.04 2.88 3.34 1zfuA4 ASN 5 HB3 0.02 -0.10 0.19 -0.04 2.79 2.86 1zfuA4 ASN 5 HD21 -0.00 0.19 -0.04 -0.04 7.03 7.14 1zfuA4 ASN 5 HD22 -0.03 -0.05 -0.09 -0.04 7.74 7.53 1zfuA4 GLY 6 H -0.22 0.29 -0.71 -0.55 8.43 7.24 1zfuA4 GLY 6 HA2 -0.72 -0.12 -0.24 -0.51 4.01 2.42 1zfuA4 GLY 6 HA3 -1.07 0.09 0.24 -0.51 4.01 2.77 1zfuA4 PRO 7 HA -0.06 0.13 0.40 -0.51 4.44 4.39 1zfuA4 PRO 7 HB2 -0.05 0.03 0.03 -0.04 2.28 2.25 1zfuA4 PRO 7 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 1zfuA4 PRO 7 HG2 0.13 0.05 0.00 -0.04 2.03 2.17 1zfuA4 PRO 7 HG3 0.14 0.02 0.05 -0.04 2.03 2.19 1zfuA4 PRO 7 HD2 -0.24 0.14 0.17 -0.04 3.68 3.71 1zfuA4 PRO 7 HD3 -0.35 0.07 0.05 -0.04 3.65 3.38 1zfuA4 TRP 8 H 0.19 0.22 -0.48 -0.55 7.97 7.35 1zfuA4 TRP 8 HA -0.03 0.04 0.44 -0.75 4.62 4.32 1zfuA4 TRP 8 HB2 -0.05 0.16 0.15 -0.04 3.23 3.45 1zfuA4 TRP 8 HB3 -0.04 -0.04 0.06 -0.04 3.23 3.18 1zfuA4 TRP 8 HD1 -0.01 -0.00 -0.07 -0.04 7.22 7.10 1zfuA4 TRP 8 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 1zfuA4 TRP 8 HE3 0.03 0.01 0.00 -0.04 7.59 7.59 1zfuA4 TRP 8 HZ2 0.01 -0.01 -0.00 -0.04 7.44 7.39 1zfuA4 TRP 8 HZ3 0.06 -0.01 -0.01 -0.04 7.13 7.12 1zfuA4 TRP 8 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1zfuA4 ASP 9 H 0.18 0.18 -0.25 -0.55 8.40 7.96 1zfuA4 ASP 9 HA 0.05 0.11 0.52 -0.75 4.63 4.56 1zfuA4 ASP 9 HB2 0.14 -0.07 -0.01 -0.04 2.71 2.73 1zfuA4 ASP 9 HB3 0.07 -0.01 0.01 -0.04 2.70 2.73 1zfuA4 GLU 10 H 0.01 0.19 0.05 -0.55 8.60 8.31 1zfuA4 GLU 10 HA 0.00 0.08 0.98 -0.75 4.29 4.60 1zfuA4 GLU 10 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 1zfuA4 GLU 10 HB3 -0.04 0.15 0.06 -0.04 1.99 2.12 1zfuA4 GLU 10 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.32 1zfuA4 GLU 10 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1zfuA4 ASP 11 H 0.02 0.23 0.18 -0.55 8.40 8.28 1zfuA4 ASP 11 HA 0.03 0.22 0.98 -0.75 4.63 5.10 1zfuA4 ASP 11 HB2 0.03 0.29 0.14 -0.04 2.71 3.13 1zfuA4 ASP 11 HB3 0.04 -0.32 0.05 -0.04 2.70 2.43 1zfuA4 ASP 12 H 0.03 0.17 0.23 -0.55 8.40 8.28 1zfuA4 ASP 12 HA 0.07 0.23 0.86 -0.75 4.63 5.04 1zfuA4 ASP 12 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 1zfuA4 ASP 12 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 1zfuA4 MET 13 H 0.04 0.01 0.16 -0.55 8.47 8.14 1zfuA4 MET 13 HA 0.11 0.22 0.80 -0.75 4.52 4.89 1zfuA4 MET 13 HB2 0.03 0.01 0.11 -0.04 2.15 2.27 1zfuA4 MET 13 HB3 0.05 0.05 0.03 -0.04 2.03 2.11 1zfuA4 MET 13 HG2 0.06 0.04 -0.01 -0.04 2.63 2.68 1zfuA4 MET 13 HG3 0.10 0.00 0.11 -0.04 2.56 2.73 1zfuA4 MET 13 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 1zfuA4 GLN 14 H 0.06 -0.03 -0.03 -0.55 8.47 7.93 1zfuA4 GLN 14 HA 0.07 0.12 0.36 -0.75 4.36 4.16 1zfuA4 GLN 14 HB2 0.04 -0.08 0.12 -0.04 2.15 2.20 1zfuA4 GLN 14 HB3 0.06 0.13 0.01 -0.04 2.02 2.18 1zfuA4 GLN 14 HG2 0.05 0.09 -0.18 -0.04 2.40 2.31 1zfuA4 GLN 14 HG3 0.05 0.01 0.01 -0.04 2.39 2.43 1zfuA4 GLN 14 HE21 0.02 0.04 0.00 -0.04 6.97 6.99 1zfuA4 GLN 14 HE22 0.03 -0.07 0.01 -0.04 7.69 7.62 1zfuA4 CYS 15 H 0.08 0.03 -0.39 -0.55 8.50 7.67 1zfuA4 CYS 15 HA 0.07 0.22 0.51 -0.75 4.58 4.62 1zfuA4 CYS 15 HB2 0.05 0.03 -0.02 -0.04 2.97 2.99 1zfuA4 CYS 15 HB3 0.09 0.00 -0.13 -0.04 2.97 2.89 1zfuA4 HIS 16 H 0.17 0.06 -0.43 -0.55 8.41 7.67 1zfuA4 HIS 16 HA 0.02 -0.00 0.39 -0.75 4.63 4.28 1zfuA4 HIS 16 HB2 0.03 0.23 0.29 -0.04 3.26 3.76 1zfuA4 HIS 16 HB3 0.03 -0.09 0.32 -0.04 3.20 3.41 1zfuA4 HIS 16 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.86 1zfuA4 HIS 16 HE1 -0.05 0.01 0.08 -0.04 7.75 7.74 1zfuA4 ASN 17 H 0.14 0.64 -0.05 -0.55 8.53 8.70 1zfuA4 ASN 17 HA -0.05 0.02 0.35 -0.75 4.76 4.33 1zfuA4 ASN 17 HB2 0.07 0.21 0.10 -0.04 2.88 3.23 1zfuA4 ASN 17 HB3 0.03 -0.01 -0.05 -0.04 2.79 2.73 1zfuA4 ASN 17 HD21 0.05 0.00 -0.05 -0.04 7.03 6.99 1zfuA4 ASN 17 HD22 0.06 -0.04 -0.00 -0.04 7.74 7.71 1zfuA4 HIS 18 H 0.12 0.16 -0.78 -0.55 8.41 7.37 1zfuA4 HIS 18 HA -0.02 0.04 0.35 -0.75 4.63 4.25 1zfuA4 HIS 18 HB2 0.06 0.12 0.11 -0.04 3.26 3.51 1zfuA4 HIS 18 HB3 0.00 0.17 0.06 -0.04 3.20 3.39 1zfuA4 HIS 18 HD2 0.14 -0.04 -0.00 -0.04 6.97 7.02 1zfuA4 HIS 18 HE1 -0.10 -0.02 -0.09 -0.04 7.75 7.49 1zfuA4 CYS 19 H 0.02 0.40 -0.28 -0.55 8.50 8.09 1zfuA4 CYS 19 HA -0.10 0.07 0.30 -0.75 4.58 4.10 1zfuA4 CYS 19 HB2 -0.12 0.01 -0.08 -0.04 2.97 2.74 1zfuA4 CYS 19 HB3 0.07 -0.17 -0.07 -0.04 2.97 2.76 1zfuA4 LYS 20 H -0.19 0.46 -0.24 -0.55 8.42 7.91 1zfuA4 LYS 20 HA -0.09 0.06 0.17 -0.75 4.32 3.71 1zfuA4 LYS 20 HB2 -0.25 0.03 0.07 -0.04 1.87 1.67 1zfuA4 LYS 20 HB3 -0.09 0.01 -0.06 -0.04 1.79 1.60 1zfuA4 LYS 20 HG2 -0.07 0.01 0.13 -0.04 1.46 1.49 1zfuA4 LYS 20 HG3 -0.18 0.16 0.10 -0.04 1.46 1.50 1zfuA4 LYS 20 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1zfuA4 LYS 20 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1zfuA4 LYS 20 HE2 0.07 -0.02 0.03 -0.04 2.99 3.03 1zfuA4 LYS 20 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 1zfuA4 SER 21 H -0.14 0.26 -0.77 -0.55 8.46 7.26 1zfuA4 SER 21 HA -0.09 0.07 0.62 -0.75 4.49 4.35 1zfuA4 SER 21 HB2 -0.18 0.13 0.14 -0.04 3.95 4.00 1zfuA4 SER 21 HB3 -0.12 -0.09 0.19 -0.04 3.93 3.86 1zfuA4 ILE 22 H -0.10 0.43 -0.60 -0.55 8.25 7.43 1zfuA4 ILE 22 HA -0.19 0.09 0.72 -0.75 4.18 4.05 1zfuA4 ILE 22 HB -0.71 0.03 -0.13 -0.04 1.89 1.04 1zfuA4 ILE 22 HG12 -0.44 0.05 -0.16 -0.04 1.49 0.90 1zfuA4 ILE 22 HG13 -0.39 0.07 -0.58 -0.04 1.21 0.27 1zfuA4 ILE 22 HG23 -0.71 0.00 -0.05 -0.04 0.93 0.13 1zfuA4 ILE 22 HD13 -0.64 -0.04 -0.13 -0.04 0.88 0.02 1zfuA4 LYS 23 H -0.05 0.15 0.08 -0.55 8.42 8.05 1zfuA4 LYS 23 HA 0.05 0.08 0.63 -0.75 4.32 4.33 1zfuA4 LYS 23 HB2 0.05 0.01 0.05 -0.04 1.87 1.94 1zfuA4 LYS 23 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 1zfuA4 LYS 23 HG2 0.01 0.01 0.11 -0.04 1.46 1.55 1zfuA4 LYS 23 HG3 0.10 0.01 0.21 -0.04 1.46 1.73 1zfuA4 LYS 23 HD2 0.05 0.01 0.02 -0.04 1.69 1.72 1zfuA4 LYS 23 HD3 0.03 -0.00 0.04 -0.04 1.68 1.70 1zfuA4 LYS 23 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1zfuA4 LYS 23 HE3 0.04 0.00 0.04 -0.04 2.99 3.04 1zfuA4 GLY 24 H 0.10 0.22 0.28 -0.55 8.43 8.49 1zfuA4 GLY 24 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 1zfuA4 GLY 24 HA3 0.04 0.14 0.72 -0.51 4.01 4.40 1zfuA4 TYR 25 H 0.21 0.28 0.05 -0.55 8.29 8.27 1zfuA4 TYR 25 HA -0.02 0.10 0.87 -0.75 4.56 4.76 1zfuA4 TYR 25 HB2 -0.06 0.24 -0.05 -0.04 3.06 3.15 1zfuA4 TYR 25 HB3 -0.07 -0.18 -0.10 -0.04 2.98 2.59 1zfuA4 TYR 25 HD2 -0.02 -0.17 -0.67 -0.04 7.15 6.25 1zfuA4 TYR 25 HE2 0.01 0.04 -0.13 -0.04 6.85 6.72 1zfuA4 LYS 26 H -0.02 -0.12 0.17 -0.55 8.42 7.90 1zfuA4 LYS 26 HA -0.02 0.27 0.97 -0.75 4.32 4.78 1zfuA4 LYS 26 HB2 -0.00 0.04 -0.06 -0.04 1.87 1.80 1zfuA4 LYS 26 HB3 -0.04 -0.03 0.05 -0.04 1.79 1.73 1zfuA4 LYS 26 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.36 1zfuA4 LYS 26 HG3 0.00 0.02 0.09 -0.04 1.46 1.53 1zfuA4 LYS 26 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1zfuA4 LYS 26 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 1zfuA4 LYS 26 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1zfuA4 LYS 26 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1zfuA4 GLY 27 H -0.19 -0.09 0.24 -0.55 8.43 7.84 1zfuA4 GLY 27 HA2 -0.33 0.18 0.37 -0.51 4.01 3.72 1zfuA4 GLY 27 HA3 -0.13 0.11 0.44 -0.51 4.01 3.92 1zfuA4 GLY 28 H 0.08 0.30 0.23 -0.55 8.43 8.49 1zfuA4 GLY 28 HA2 -0.38 0.04 0.25 -0.51 4.01 3.41 1zfuA4 GLY 28 HA3 -0.05 0.13 0.56 -0.51 4.01 4.14 1zfuA4 TYR 29 H 0.42 0.30 0.08 -0.55 8.29 8.54 1zfuA4 TYR 29 HA 0.06 0.06 0.44 -0.75 4.56 4.36 1zfuA4 TYR 29 HB2 0.05 -0.08 0.22 -0.04 3.06 3.22 1zfuA4 TYR 29 HB3 0.08 0.11 -0.25 -0.04 2.98 2.88 1zfuA4 TYR 29 HD2 0.10 -0.10 -0.07 -0.04 7.15 7.04 1zfuA4 TYR 29 HE2 0.06 -0.07 -0.07 -0.04 6.85 6.74 1zfuA4 CYS 30 H -0.16 0.12 0.16 -0.55 8.50 8.07 1zfuA4 CYS 30 HA -0.20 0.20 0.93 -0.75 4.58 4.76 1zfuA4 CYS 30 HB2 -0.11 -0.01 0.09 -0.04 2.97 2.90 1zfuA4 CYS 30 HB3 -0.18 -0.05 -0.10 -0.04 2.97 2.60 1zfuA4 ALA 31 H -0.17 0.64 0.33 -0.55 8.40 8.65 1zfuA4 ALA 31 HA -0.26 0.14 0.76 -0.75 4.34 4.23 1zfuA4 ALA 31 HB3 -0.09 0.04 -0.01 -0.04 1.41 1.31 1zfuA4 LYS 32 H -0.02 0.23 0.15 -0.55 8.42 8.23 1zfuA4 LYS 32 HA 0.04 0.11 0.34 -0.75 4.32 4.05 1zfuA4 LYS 32 HB2 0.05 0.10 -0.35 -0.04 1.87 1.63 1zfuA4 LYS 32 HB3 0.11 0.02 0.27 -0.04 1.79 2.16 1zfuA4 LYS 32 HG2 0.04 0.04 0.05 -0.04 1.46 1.56 1zfuA4 LYS 32 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 1zfuA4 LYS 32 HD2 0.05 0.02 -0.08 -0.04 1.69 1.64 1zfuA4 LYS 32 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1zfuA4 LYS 32 HE2 0.02 -0.06 -0.09 -0.04 2.99 2.82 1zfuA4 LYS 32 HE3 0.02 0.02 -0.10 -0.04 2.99 2.89 1zfuA4 GLY 33 H -0.01 0.09 -0.29 -0.55 8.43 7.66 1zfuA4 GLY 33 HA2 -0.01 0.06 0.24 -0.51 4.01 3.80 1zfuA4 GLY 33 HA3 0.05 0.21 0.62 -0.51 4.01 4.38 1zfuA4 GLY 34 H -0.04 0.31 -0.67 -0.55 8.43 7.48 1zfuA4 GLY 34 HA2 -0.13 -0.04 0.15 -0.51 4.01 3.49 1zfuA4 GLY 34 HA3 -0.19 0.27 0.70 -0.51 4.01 4.28 1zfuA4 PHE 35 H 0.05 0.17 -0.04 -0.55 8.34 7.97 1zfuA4 PHE 35 HA 0.02 0.18 0.61 -0.75 4.62 4.67 1zfuA4 PHE 35 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 1zfuA4 PHE 35 HB3 0.02 0.02 0.15 -0.04 3.06 3.21 1zfuA4 PHE 35 HD2 0.03 0.11 0.04 -0.04 7.28 7.41 1zfuA4 PHE 35 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 1zfuA4 PHE 35 HZ 0.12 0.01 -0.02 -0.04 7.32 7.39 1zfuA4 VAL 36 H 0.02 0.08 -0.30 -0.55 8.24 7.50 1zfuA4 VAL 36 HA 0.03 0.22 0.79 -0.75 4.13 4.41 1zfuA4 VAL 36 HB 0.00 -0.12 -0.02 -0.04 2.12 1.94 1zfuA4 VAL 36 HG13 -0.00 0.02 -0.20 -0.04 0.97 0.75 1zfuA4 VAL 36 HG23 0.07 0.08 -0.26 -0.04 0.95 0.80 1zfuA4 CYS 37 H -0.06 0.26 0.03 -0.55 8.50 8.18 1zfuA4 CYS 37 HA -0.09 0.03 0.83 -0.75 4.58 4.60 1zfuA4 CYS 37 HB2 -0.09 0.08 0.08 -0.04 2.97 3.00 1zfuA4 CYS 37 HB3 -0.27 0.03 0.02 -0.04 2.97 2.72 1zfuA4 LYS 38 H -0.02 0.43 0.34 -0.55 8.42 8.61 1zfuA4 LYS 38 HA 0.00 0.19 0.84 -0.75 4.32 4.60 1zfuA4 LYS 38 HB2 0.17 -0.01 -0.01 -0.04 1.87 1.98 1zfuA4 LYS 38 HB3 0.11 -0.01 0.14 -0.04 1.79 1.99 1zfuA4 LYS 38 HG2 -0.01 0.00 -0.26 -0.04 1.46 1.15 1zfuA4 LYS 38 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.35 1zfuA4 LYS 38 HD2 -0.00 0.12 -0.22 -0.04 1.69 1.54 1zfuA4 LYS 38 HD3 0.00 -0.04 -0.20 -0.04 1.68 1.40 1zfuA4 LYS 38 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 1zfuA4 LYS 38 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1zfuA4 CYS 39 H 0.15 0.25 0.21 -0.55 8.50 8.56 1zfuA4 CYS 39 HA 0.09 0.06 0.70 -0.75 4.58 4.68 1zfuA4 CYS 39 HB2 0.31 0.02 -0.08 -0.04 2.97 3.18 1zfuA4 CYS 39 HB3 0.29 -0.07 0.04 -0.04 2.97 3.18 1zfuA4 TYR 40 H -0.12 0.63 0.32 -0.55 8.29 8.57 1zfuA4 TYR 40 HA -0.12 0.14 0.31 -0.75 4.56 4.14 1zfuA4 TYR 40 HB2 -0.03 -0.00 0.11 -0.04 3.06 3.09 1zfuA4 TYR 40 HB3 0.01 0.22 -0.05 -0.04 2.98 3.11 1zfuA4 TYR 40 HD2 0.03 -0.00 -0.15 -0.04 7.15 6.99 1zfuA4 TYR 40 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.67