============================================================================= 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 13 0.840 8.882 5.842 1.028 -99.200 -91.000 PHE 24 1.000 -0.562 1.135 -5.897 -99.200 -91.000 TRP 25 1.040 -3.997 -2.621 -0.370 -99.200 -91.000 TRP6 25 1.020 -5.914 -1.235 -0.019 -99.200 -91.000 HIS 26 0.900 2.003 2.390 3.470 -99.200 -91.000 PHE 30 1.000 -5.049 -8.006 2.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA20 MET 1 H -0.00 0.00 0.07 -0.55 8.47 8.00 1zfoA20 MET 1 HA -0.00 -0.04 0.10 -0.75 4.52 3.83 1zfoA20 MET 1 HB2 -0.00 -0.03 0.14 -0.04 2.15 2.22 1zfoA20 MET 1 HB3 0.00 -0.02 0.06 -0.04 2.03 2.03 1zfoA20 MET 1 HG2 -0.00 -0.03 -0.04 -0.04 2.63 2.52 1zfoA20 MET 1 HG3 -0.01 0.02 -0.14 -0.04 2.56 2.39 1zfoA20 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 1zfoA20 ASN 2 H -0.01 0.30 0.15 -0.55 8.53 8.41 1zfoA20 ASN 2 HA -0.04 0.12 0.05 -0.75 4.76 4.13 1zfoA20 ASN 2 HB2 -0.01 -0.09 0.00 -0.04 2.88 2.74 1zfoA20 ASN 2 HB3 -0.05 0.10 0.09 -0.04 2.79 2.88 1zfoA20 ASN 2 HD21 0.05 -0.07 -0.01 -0.04 7.03 6.96 1zfoA20 ASN 2 HD22 0.06 -0.03 0.04 -0.04 7.74 7.77 1zfoA20 PRO 3 HA -0.04 0.07 0.54 -0.51 4.44 4.49 1zfoA20 PRO 3 HB2 -0.54 0.01 -0.04 -0.04 2.28 1.67 1zfoA20 PRO 3 HB3 -0.95 0.04 0.06 -0.04 2.02 1.13 1zfoA20 PRO 3 HG2 -0.21 0.09 0.10 -0.04 2.03 1.96 1zfoA20 PRO 3 HG3 -0.30 0.02 0.01 -0.04 2.03 1.71 1zfoA20 PRO 3 HD2 -0.11 0.14 0.22 -0.04 3.68 3.90 1zfoA20 PRO 3 HD3 -0.18 0.13 0.09 -0.04 3.65 3.65 1zfoA20 ASN 4 H 0.15 0.17 0.22 -0.55 8.53 8.52 1zfoA20 ASN 4 HA -0.02 0.10 0.60 -0.75 4.76 4.69 1zfoA20 ASN 4 HB2 -0.00 -0.04 0.01 -0.04 2.88 2.80 1zfoA20 ASN 4 HB3 -0.01 0.12 -0.23 -0.04 2.79 2.63 1zfoA20 ASN 4 HD21 0.01 0.21 0.04 -0.04 7.03 7.24 1zfoA20 ASN 4 HD22 -0.00 -0.09 -0.04 -0.04 7.74 7.57 1zfoA20 CYS 5 H -0.03 0.74 0.09 -0.55 8.50 8.76 1zfoA20 CYS 5 HA -0.13 0.19 0.63 -0.75 4.58 4.52 1zfoA20 CYS 5 HB2 -0.25 0.15 0.03 -0.04 2.97 2.87 1zfoA20 CYS 5 HB3 0.13 -0.12 0.24 -0.04 2.97 3.18 1zfoA20 ALA 6 H -0.43 0.32 0.26 -0.55 8.40 8.00 1zfoA20 ALA 6 HA -0.09 0.15 0.55 -0.75 4.34 4.19 1zfoA20 ALA 6 HB3 -0.55 0.02 0.10 -0.04 1.41 0.93 1zfoA20 ARG 7 H 0.34 -0.11 -0.22 -0.55 8.46 7.92 1zfoA20 ARG 7 HA 0.29 0.21 0.54 -0.75 4.34 4.62 1zfoA20 ARG 7 HB2 0.51 0.10 0.12 -0.04 1.90 2.59 1zfoA20 ARG 7 HB3 0.33 -0.20 0.13 -0.04 1.80 2.02 1zfoA20 ARG 7 HG2 0.05 0.01 0.04 -0.04 1.67 1.73 1zfoA20 ARG 7 HG3 0.09 -0.01 -0.09 -0.04 1.67 1.62 1zfoA20 ARG 7 HD2 -0.18 0.01 0.01 -0.04 3.22 3.02 1zfoA20 ARG 7 HD3 -0.07 0.02 -0.01 -0.04 3.22 3.11 1zfoA20 CYS 8 H 0.20 -0.14 -0.02 -0.55 8.50 7.99 1zfoA20 CYS 8 HA 0.09 0.27 0.82 -0.75 4.58 5.00 1zfoA20 CYS 8 HB2 0.08 0.07 0.08 -0.04 2.97 3.16 1zfoA20 CYS 8 HB3 0.13 0.01 0.01 -0.04 2.97 3.08 1zfoA20 GLY 9 H 0.11 -0.09 0.07 -0.55 8.43 7.97 1zfoA20 GLY 9 HA2 0.03 0.18 0.32 -0.51 4.01 4.03 1zfoA20 GLY 9 HA3 0.04 0.16 0.67 -0.51 4.01 4.37 1zfoA20 LYS 10 H 0.11 -0.10 0.05 -0.55 8.42 7.93 1zfoA20 LYS 10 HA 0.04 0.17 0.67 -0.75 4.32 4.45 1zfoA20 LYS 10 HB2 0.13 -0.04 0.04 -0.04 1.87 1.96 1zfoA20 LYS 10 HB3 0.04 0.04 0.10 -0.04 1.79 1.93 1zfoA20 LYS 10 HG2 0.04 0.08 -0.15 -0.04 1.46 1.38 1zfoA20 LYS 10 HG3 0.05 -0.07 -0.11 -0.04 1.46 1.29 1zfoA20 LYS 10 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 1zfoA20 LYS 10 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1zfoA20 LYS 10 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1zfoA20 LYS 10 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 1zfoA20 ILE 11 H -0.01 0.10 0.14 -0.55 8.25 7.93 1zfoA20 ILE 11 HA -0.08 0.15 0.49 -0.75 4.18 3.99 1zfoA20 ILE 11 HB -0.06 -0.05 0.11 -0.04 1.89 1.85 1zfoA20 ILE 11 HG12 -0.06 -0.00 -0.03 -0.04 1.49 1.36 1zfoA20 ILE 11 HG13 -0.11 0.16 -0.03 -0.04 1.21 1.18 1zfoA20 ILE 11 HG23 -0.44 0.02 -0.22 -0.04 0.93 0.25 1zfoA20 ILE 11 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 1zfoA20 VAL 12 H -0.20 0.68 0.31 -0.55 8.24 8.49 1zfoA20 VAL 12 HA -0.04 0.07 0.76 -0.75 4.13 4.16 1zfoA20 VAL 12 HB -0.21 0.00 -0.07 -0.04 2.12 1.80 1zfoA20 VAL 12 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.73 1zfoA20 VAL 12 HG23 -0.52 -0.01 -0.32 -0.04 0.95 0.05 1zfoA20 TYR 13 H 0.02 0.13 0.12 -0.55 8.29 8.02 1zfoA20 TYR 13 HA -0.02 0.26 0.79 -0.75 4.56 4.84 1zfoA20 TYR 13 HB2 0.03 -0.07 -0.09 -0.04 3.06 2.89 1zfoA20 TYR 13 HB3 0.01 0.09 0.01 -0.04 2.98 3.05 1zfoA20 TYR 13 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 1zfoA20 TYR 13 HE2 0.02 0.00 -0.08 -0.04 6.85 6.76 1zfoA20 PRO 14 HA 0.01 -0.04 0.49 -0.51 4.44 4.39 1zfoA20 PRO 14 HB2 0.01 0.06 0.12 -0.04 2.28 2.43 1zfoA20 PRO 14 HB3 -0.01 0.04 0.11 -0.04 2.02 2.13 1zfoA20 PRO 14 HG2 0.03 0.05 0.16 -0.04 2.03 2.23 1zfoA20 PRO 14 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1zfoA20 PRO 14 HD2 0.14 0.12 0.20 -0.04 3.68 4.09 1zfoA20 PRO 14 HD3 0.05 0.17 0.16 -0.04 3.65 3.99 1zfoA20 THR 15 H 0.05 -0.03 0.35 -0.55 8.28 8.10 1zfoA20 THR 15 HA 0.04 0.07 0.39 -0.75 4.39 4.14 1zfoA20 THR 15 HB 0.11 -0.04 -0.21 -0.04 4.32 4.14 1zfoA20 THR 15 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 1zfoA20 GLU 16 H 0.09 0.58 0.31 -0.55 8.60 9.04 1zfoA20 GLU 16 HA 0.08 0.21 0.83 -0.75 4.29 4.66 1zfoA20 GLU 16 HB2 0.13 0.05 -0.14 -0.04 2.09 2.09 1zfoA20 GLU 16 HB3 0.22 0.02 0.17 -0.04 1.99 2.37 1zfoA20 GLU 16 HG2 0.19 -0.20 0.29 -0.04 2.34 2.58 1zfoA20 GLU 16 HG3 0.11 0.15 0.14 -0.04 2.34 2.70 1zfoA20 LYS 17 H 0.03 0.03 0.01 -0.55 8.42 7.94 1zfoA20 LYS 17 HA -0.01 0.21 0.64 -0.75 4.32 4.41 1zfoA20 LYS 17 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 1zfoA20 LYS 17 HB3 -0.07 0.07 0.04 -0.04 1.79 1.79 1zfoA20 LYS 17 HG2 -0.17 0.07 -0.14 -0.04 1.46 1.17 1zfoA20 LYS 17 HG3 -0.04 -0.04 -0.27 -0.04 1.46 1.07 1zfoA20 LYS 17 HD2 -0.09 0.02 -0.18 -0.04 1.69 1.40 1zfoA20 LYS 17 HD3 -0.06 -0.05 -0.03 -0.04 1.68 1.50 1zfoA20 LYS 17 HE2 -0.18 0.02 -0.04 -0.04 2.99 2.75 1zfoA20 LYS 17 HE3 -0.32 0.02 -0.06 -0.04 2.99 2.59 1zfoA20 VAL 18 H 0.11 0.66 -0.01 -0.55 8.24 8.45 1zfoA20 VAL 18 HA 0.06 0.02 0.17 -0.75 4.13 3.63 1zfoA20 VAL 18 HB 0.29 -0.19 -0.24 -0.04 2.12 1.94 1zfoA20 VAL 18 HG13 0.03 0.02 -0.25 -0.04 0.97 0.73 1zfoA20 VAL 18 HG23 0.11 0.07 -0.30 -0.04 0.95 0.79 1zfoA20 ASN 19 H 0.01 0.10 0.13 -0.55 8.53 8.22 1zfoA20 ASN 19 HA 0.09 0.14 0.54 -0.75 4.76 4.77 1zfoA20 ASN 19 HB2 0.02 0.04 0.06 -0.04 2.88 2.96 1zfoA20 ASN 19 HB3 -0.02 -0.06 0.17 -0.04 2.79 2.84 1zfoA20 ASN 19 HD21 0.03 -0.00 -0.02 -0.04 7.03 6.99 1zfoA20 ASN 19 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.62 1zfoA20 CYS 20 H 0.14 0.42 0.25 -0.55 8.50 8.77 1zfoA20 CYS 20 HA 0.05 0.11 0.46 -0.75 4.58 4.44 1zfoA20 CYS 20 HB2 0.66 0.22 -0.03 -0.04 2.97 3.78 1zfoA20 CYS 20 HB3 0.34 -0.16 0.14 -0.04 2.97 3.25 1zfoA20 LEU 21 H 0.14 0.12 0.12 -0.55 8.37 8.21 1zfoA20 LEU 21 HA 0.06 0.07 0.29 -0.75 4.35 4.01 1zfoA20 LEU 21 HB2 0.12 -0.07 0.19 -0.04 1.64 1.83 1zfoA20 LEU 21 HB3 0.06 0.07 0.06 -0.04 1.64 1.79 1zfoA20 LEU 21 HG 0.06 0.04 0.05 -0.04 1.64 1.75 1zfoA20 LEU 21 HD13 0.07 0.00 0.07 -0.04 0.93 1.03 1zfoA20 LEU 21 HD23 0.09 0.01 0.04 -0.04 0.89 0.99 1zfoA20 ASP 22 H 0.05 0.02 0.06 -0.55 8.40 7.99 1zfoA20 ASP 22 HA 0.02 0.22 0.59 -0.75 4.63 4.70 1zfoA20 ASP 22 HB2 -0.00 0.02 0.19 -0.04 2.71 2.87 1zfoA20 ASP 22 HB3 0.01 0.02 -0.12 -0.04 2.70 2.57 1zfoA20 LYS 23 H -0.00 0.19 -0.07 -0.55 8.42 7.98 1zfoA20 LYS 23 HA -0.69 0.21 0.75 -0.75 4.32 3.84 1zfoA20 LYS 23 HB2 -1.12 0.03 0.06 -0.04 1.87 0.80 1zfoA20 LYS 23 HB3 -0.57 0.09 0.05 -0.04 1.79 1.33 1zfoA20 LYS 23 HG2 0.20 -0.04 -0.09 -0.04 1.46 1.50 1zfoA20 LYS 23 HG3 -0.17 0.06 -0.05 -0.04 1.46 1.25 1zfoA20 LYS 23 HD2 -0.10 0.12 -0.27 -0.04 1.69 1.40 1zfoA20 LYS 23 HD3 0.06 -0.32 -0.02 -0.04 1.68 1.35 1zfoA20 LYS 23 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1zfoA20 LYS 23 HE3 0.20 0.02 -0.03 -0.04 2.99 3.14 1zfoA20 PHE 24 H -1.49 0.20 0.17 -0.55 8.34 6.67 1zfoA20 PHE 24 HA -0.17 0.42 0.81 -0.75 4.62 4.93 1zfoA20 PHE 24 HB2 -0.17 -0.01 -0.06 -0.04 3.15 2.87 1zfoA20 PHE 24 HB3 -0.12 0.09 -0.13 -0.04 3.06 2.85 1zfoA20 PHE 24 HD2 -0.20 0.04 -0.20 -0.04 7.28 6.88 1zfoA20 PHE 24 HE2 -0.14 -0.01 0.03 -0.04 7.38 7.22 1zfoA20 PHE 24 HZ -0.12 0.01 0.03 -0.04 7.32 7.20 1zfoA20 TRP 25 H 0.22 0.34 0.13 -0.55 7.97 8.11 1zfoA20 TRP 25 HA -0.03 0.04 0.80 -0.75 4.62 4.68 1zfoA20 TRP 25 HB2 0.07 0.06 -0.16 -0.04 3.23 3.16 1zfoA20 TRP 25 HB3 0.09 -0.03 -0.15 -0.04 3.23 3.10 1zfoA20 TRP 25 HD1 0.01 0.12 -0.36 -0.04 7.22 6.95 1zfoA20 TRP 25 HE1 0.03 -0.01 -0.27 -0.04 10.20 9.91 1zfoA20 TRP 25 HE3 0.03 -0.14 0.04 -0.04 7.59 7.48 1zfoA20 TRP 25 HZ2 0.01 -0.03 -0.08 -0.04 7.44 7.29 1zfoA20 TRP 25 HZ3 -0.00 0.05 -0.29 -0.04 7.13 6.85 1zfoA20 TRP 25 HH2 -0.02 0.05 -0.07 -0.04 7.19 7.11 1zfoA20 HIS 26 H 0.41 0.17 0.15 -0.55 8.41 8.60 1zfoA20 HIS 26 HA 0.12 0.42 0.84 -0.75 4.63 5.26 1zfoA20 HIS 26 HB2 0.12 -0.08 0.05 -0.04 3.26 3.31 1zfoA20 HIS 26 HB3 0.08 -0.04 0.17 -0.04 3.20 3.37 1zfoA20 HIS 26 HD2 0.04 -0.03 0.12 -0.04 6.97 7.06 1zfoA20 HIS 26 HE1 -0.01 0.04 -0.21 -0.04 7.75 7.52 1zfoA20 LYS 27 H 0.19 0.21 0.19 -0.55 8.42 8.46 1zfoA20 LYS 27 HA 0.11 0.10 0.27 -0.75 4.32 4.04 1zfoA20 LYS 27 HB2 0.08 0.00 0.19 -0.04 1.87 2.11 1zfoA20 LYS 27 HB3 0.07 0.05 0.04 -0.04 1.79 1.90 1zfoA20 LYS 27 HG2 0.05 0.04 0.03 -0.04 1.46 1.53 1zfoA20 LYS 27 HG3 0.06 0.03 0.06 -0.04 1.46 1.56 1zfoA20 LYS 27 HD2 0.05 0.03 0.04 -0.04 1.69 1.76 1zfoA20 LYS 27 HD3 0.08 -0.07 0.07 -0.04 1.68 1.71 1zfoA20 LYS 27 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 1zfoA20 LYS 27 HE3 0.05 0.07 0.05 -0.04 2.99 3.12 1zfoA20 ALA 28 H 0.10 0.06 -0.08 -0.55 8.40 7.94 1zfoA20 ALA 28 HA 0.06 0.21 0.73 -0.75 4.34 4.58 1zfoA20 ALA 28 HB3 0.03 0.01 0.06 -0.04 1.41 1.48 1zfoA20 CYS 29 H 0.17 0.23 -0.42 -0.55 8.50 7.93 1zfoA20 CYS 29 HA 0.09 0.22 0.53 -0.75 4.58 4.66 1zfoA20 CYS 29 HB2 0.36 -0.23 0.16 -0.04 2.97 3.23 1zfoA20 CYS 29 HB3 0.38 -0.09 0.17 -0.04 2.97 3.40 1zfoA20 PHE 30 H 0.13 0.16 -0.40 -0.55 8.34 7.68 1zfoA20 PHE 30 HA -0.79 0.07 0.33 -0.75 4.62 3.47 1zfoA20 PHE 30 HB2 -0.13 -0.00 -0.01 -0.04 3.15 2.97 1zfoA20 PHE 30 HB3 -0.14 0.07 0.00 -0.04 3.06 2.95 1zfoA20 PHE 30 HD2 -0.39 0.00 -0.01 -0.04 7.28 6.84 1zfoA20 PHE 30 HE2 -0.12 -0.03 0.01 -0.04 7.38 7.20 1zfoA20 PHE 30 HZ -0.07 -0.01 0.01 -0.04 7.32 7.21