============================================================================= 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 9.149 5.851 0.205 -99.200 -91.000 PHE 24 1.000 -1.300 1.870 -5.871 -99.200 -91.000 TRP 25 1.040 -4.361 -2.057 -0.425 -99.200 -91.000 TRP6 25 1.020 -6.063 -0.410 -0.095 -99.200 -91.000 HIS 26 0.900 1.867 2.501 3.451 -99.200 -91.000 PHE 30 1.000 -4.574 -8.183 2.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zfoA10 MET 1 H -0.03 0.00 0.17 -0.55 8.47 8.07 1zfoA10 MET 1 HA -0.06 -0.07 0.20 -0.75 4.52 3.83 1zfoA10 MET 1 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.03 1zfoA10 MET 1 HB3 -0.07 0.03 -0.04 -0.04 2.03 1.90 1zfoA10 MET 1 HG2 -0.05 0.01 0.03 -0.04 2.63 2.58 1zfoA10 MET 1 HG3 -0.03 -0.02 0.05 -0.04 2.56 2.52 1zfoA10 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 1zfoA10 ASN 2 H -0.14 0.27 0.16 -0.55 8.53 8.28 1zfoA10 ASN 2 HA -0.17 0.14 0.61 -0.75 4.76 4.59 1zfoA10 ASN 2 HB2 -0.29 -0.11 -0.10 -0.04 2.88 2.33 1zfoA10 ASN 2 HB3 -0.29 0.19 -0.02 -0.04 2.79 2.63 1zfoA10 ASN 2 HD21 -0.06 -0.09 -0.31 -0.04 7.03 6.54 1zfoA10 ASN 2 HD22 0.11 -0.03 -0.07 -0.04 7.74 7.71 1zfoA10 PRO 3 HA -0.71 0.10 0.47 -0.51 4.44 3.79 1zfoA10 PRO 3 HB2 -1.29 -0.00 -0.00 -0.04 2.28 0.95 1zfoA10 PRO 3 HB3 -2.34 0.05 0.13 -0.04 2.02 -0.18 1zfoA10 PRO 3 HG2 -0.41 0.14 0.07 -0.04 2.03 1.78 1zfoA10 PRO 3 HG3 -0.51 0.05 0.06 -0.04 2.03 1.59 1zfoA10 PRO 3 HD2 -0.26 0.20 0.27 -0.04 3.68 3.85 1zfoA10 PRO 3 HD3 -0.32 0.12 0.13 -0.04 3.65 3.54 1zfoA10 ASN 4 H -0.36 0.22 0.14 -0.55 8.53 7.98 1zfoA10 ASN 4 HA -0.12 0.12 0.76 -0.75 4.76 4.76 1zfoA10 ASN 4 HB2 0.02 -0.03 0.03 -0.04 2.88 2.85 1zfoA10 ASN 4 HB3 -0.02 0.08 -0.21 -0.04 2.79 2.60 1zfoA10 ASN 4 HD21 -0.16 0.26 -0.38 -0.04 7.03 6.71 1zfoA10 ASN 4 HD22 -0.10 -0.03 -0.10 -0.04 7.74 7.47 1zfoA10 CYS 5 H -0.05 0.74 0.10 -0.55 8.50 8.74 1zfoA10 CYS 5 HA -0.12 0.14 0.61 -0.75 4.58 4.46 1zfoA10 CYS 5 HB2 -0.14 0.15 0.10 -0.04 2.97 3.05 1zfoA10 CYS 5 HB3 0.17 -0.20 0.28 -0.04 2.97 3.18 1zfoA10 ALA 6 H -0.36 0.31 0.31 -0.55 8.40 8.11 1zfoA10 ALA 6 HA 0.02 0.14 0.49 -0.75 4.34 4.24 1zfoA10 ALA 6 HB3 -0.23 0.02 0.13 -0.04 1.41 1.29 1zfoA10 ARG 7 H 0.34 -0.17 -0.42 -0.55 8.46 7.65 1zfoA10 ARG 7 HA 0.23 0.23 0.78 -0.75 4.34 4.83 1zfoA10 ARG 7 HB2 0.46 -0.16 0.19 -0.04 1.90 2.35 1zfoA10 ARG 7 HB3 0.19 0.03 0.03 -0.04 1.80 2.01 1zfoA10 ARG 7 HG2 0.21 -0.01 -0.04 -0.04 1.67 1.78 1zfoA10 ARG 7 HG3 -0.05 0.25 0.11 -0.04 1.67 1.93 1zfoA10 ARG 7 HD2 -0.13 0.02 0.01 -0.04 3.22 3.07 1zfoA10 ARG 7 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 1zfoA10 CYS 8 H 0.23 -0.08 0.07 -0.55 8.50 8.18 1zfoA10 CYS 8 HA 0.10 0.20 0.38 -0.75 4.58 4.50 1zfoA10 CYS 8 HB2 0.09 0.08 0.06 -0.04 2.97 3.15 1zfoA10 CYS 8 HB3 0.15 0.01 0.07 -0.04 2.97 3.16 1zfoA10 GLY 9 H 0.13 -0.05 0.08 -0.55 8.43 8.05 1zfoA10 GLY 9 HA2 0.06 0.15 0.26 -0.51 4.01 3.96 1zfoA10 GLY 9 HA3 0.05 0.18 0.75 -0.51 4.01 4.48 1zfoA10 LYS 10 H 0.15 -0.07 0.05 -0.55 8.42 7.99 1zfoA10 LYS 10 HA 0.05 0.18 0.77 -0.75 4.32 4.56 1zfoA10 LYS 10 HB2 0.15 -0.08 0.07 -0.04 1.87 1.97 1zfoA10 LYS 10 HB3 0.07 0.07 0.10 -0.04 1.79 1.99 1zfoA10 LYS 10 HG2 0.04 0.08 -0.12 -0.04 1.46 1.42 1zfoA10 LYS 10 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.35 1zfoA10 LYS 10 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1zfoA10 LYS 10 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1zfoA10 LYS 10 HE2 0.04 -0.01 0.05 -0.04 2.99 3.02 1zfoA10 LYS 10 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1zfoA10 ILE 11 H -0.02 0.11 0.16 -0.55 8.25 7.95 1zfoA10 ILE 11 HA -0.14 0.22 0.62 -0.75 4.18 4.14 1zfoA10 ILE 11 HB -0.13 0.00 0.13 -0.04 1.89 1.85 1zfoA10 ILE 11 HG12 -0.37 -0.03 -0.10 -0.04 1.49 0.95 1zfoA10 ILE 11 HG13 -0.20 0.17 0.01 -0.04 1.21 1.15 1zfoA10 ILE 11 HG23 -0.45 -0.03 -0.10 -0.04 0.93 0.31 1zfoA10 ILE 11 HD13 -0.20 -0.04 -0.01 -0.04 0.88 0.58 1zfoA10 VAL 12 H -0.27 0.75 -0.03 -0.55 8.24 8.14 1zfoA10 VAL 12 HA -0.01 0.06 0.67 -0.75 4.13 4.10 1zfoA10 VAL 12 HB -0.32 -0.03 -0.16 -0.04 2.12 1.57 1zfoA10 VAL 12 HG13 -0.21 0.00 -0.37 -0.04 0.97 0.35 1zfoA10 VAL 12 HG23 -0.47 -0.00 -0.49 -0.04 0.95 -0.05 1zfoA10 TYR 13 H 0.11 0.14 0.02 -0.55 8.29 8.02 1zfoA10 TYR 13 HA -0.02 0.19 0.58 -0.75 4.56 4.55 1zfoA10 TYR 13 HB2 0.04 -0.05 0.08 -0.04 3.06 3.09 1zfoA10 TYR 13 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 1zfoA10 TYR 13 HD2 0.01 0.02 0.01 -0.04 7.15 7.15 1zfoA10 TYR 13 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 1zfoA10 PRO 14 HA 0.02 0.13 0.22 -0.51 4.44 4.30 1zfoA10 PRO 14 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 1zfoA10 PRO 14 HB3 0.02 0.08 0.12 -0.04 2.02 2.19 1zfoA10 PRO 14 HG2 0.06 0.00 0.11 -0.04 2.03 2.16 1zfoA10 PRO 14 HG3 0.04 0.09 0.11 -0.04 2.03 2.24 1zfoA10 PRO 14 HD2 0.25 0.07 0.24 -0.04 3.68 4.19 1zfoA10 PRO 14 HD3 0.08 0.22 0.25 -0.04 3.65 4.16 1zfoA10 THR 15 H 0.08 0.08 -0.17 -0.55 8.28 7.71 1zfoA10 THR 15 HA 0.04 0.11 0.35 -0.75 4.39 4.14 1zfoA10 THR 15 HB 0.05 -0.05 0.01 -0.04 4.32 4.29 1zfoA10 THR 15 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1zfoA10 GLU 16 H 0.12 0.27 -0.30 -0.55 8.60 8.15 1zfoA10 GLU 16 HA 0.11 0.13 0.56 -0.75 4.29 4.33 1zfoA10 GLU 16 HB2 0.17 -0.03 0.02 -0.04 2.09 2.22 1zfoA10 GLU 16 HB3 0.30 0.05 0.05 -0.04 1.99 2.34 1zfoA10 GLU 16 HG2 0.24 0.03 0.08 -0.04 2.34 2.64 1zfoA10 GLU 16 HG3 0.26 -0.39 0.25 -0.04 2.34 2.42 1zfoA10 LYS 17 H 0.07 0.27 -0.19 -0.55 8.42 8.02 1zfoA10 LYS 17 HA 0.03 0.06 0.35 -0.75 4.32 4.01 1zfoA10 LYS 17 HB2 0.00 -0.00 -0.16 -0.04 1.87 1.67 1zfoA10 LYS 17 HB3 0.02 0.09 0.11 -0.04 1.79 1.97 1zfoA10 LYS 17 HG2 0.03 0.14 -0.12 -0.04 1.46 1.47 1zfoA10 LYS 17 HG3 -0.10 -0.07 -0.11 -0.04 1.46 1.15 1zfoA10 LYS 17 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1zfoA10 LYS 17 HD3 -0.08 -0.05 -0.05 -0.04 1.68 1.47 1zfoA10 LYS 17 HE2 -0.16 0.01 0.01 -0.04 2.99 2.81 1zfoA10 LYS 17 HE3 -0.05 -0.03 -0.19 -0.04 2.99 2.67 1zfoA10 VAL 18 H 0.13 0.49 0.39 -0.55 8.24 8.69 1zfoA10 VAL 18 HA 0.04 0.15 0.73 -0.75 4.13 4.30 1zfoA10 VAL 18 HB -0.04 -0.02 0.01 -0.04 2.12 2.03 1zfoA10 VAL 18 HG13 0.11 0.04 -0.17 -0.04 0.97 0.91 1zfoA10 VAL 18 HG23 0.36 -0.09 -0.15 -0.04 0.95 1.04 1zfoA10 ASN 19 H 0.02 0.22 -0.06 -0.55 8.53 8.17 1zfoA10 ASN 19 HA 0.12 0.22 0.31 -0.75 4.76 4.66 1zfoA10 ASN 19 HB2 0.08 0.08 -0.07 -0.04 2.88 2.92 1zfoA10 ASN 19 HB3 0.04 0.02 0.05 -0.04 2.79 2.86 1zfoA10 ASN 19 HD21 0.03 -0.03 -0.17 -0.04 7.03 6.82 1zfoA10 ASN 19 HD22 0.03 0.48 -0.18 -0.04 7.74 8.03 1zfoA10 CYS 20 H 0.18 0.27 -0.01 -0.55 8.50 8.39 1zfoA10 CYS 20 HA -0.04 0.25 0.79 -0.75 4.58 4.83 1zfoA10 CYS 20 HB2 0.17 -0.01 0.01 -0.04 2.97 3.10 1zfoA10 CYS 20 HB3 -0.10 0.05 0.14 -0.04 2.97 3.02 1zfoA10 LEU 21 H 0.09 0.12 -0.42 -0.55 8.37 7.61 1zfoA10 LEU 21 HA 0.05 0.17 0.40 -0.75 4.35 4.22 1zfoA10 LEU 21 HB2 0.12 -0.18 0.15 -0.04 1.64 1.70 1zfoA10 LEU 21 HB3 0.06 0.06 0.14 -0.04 1.64 1.87 1zfoA10 LEU 21 HG 0.08 0.18 0.19 -0.04 1.64 2.04 1zfoA10 LEU 21 HD13 0.16 -0.04 -0.22 -0.04 0.93 0.79 1zfoA10 LEU 21 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 1zfoA10 ASP 22 H 0.05 0.10 0.17 -0.55 8.40 8.17 1zfoA10 ASP 22 HA 0.01 0.20 0.66 -0.75 4.63 4.74 1zfoA10 ASP 22 HB2 0.00 0.06 -0.09 -0.04 2.71 2.64 1zfoA10 ASP 22 HB3 -0.02 -0.02 0.00 -0.04 2.70 2.63 1zfoA10 LYS 23 H 0.06 -0.02 0.14 -0.55 8.42 8.05 1zfoA10 LYS 23 HA -0.61 0.23 0.87 -0.75 4.32 4.05 1zfoA10 LYS 23 HB2 0.42 -0.02 0.00 -0.04 1.87 2.23 1zfoA10 LYS 23 HB3 -0.41 0.07 0.06 -0.04 1.79 1.47 1zfoA10 LYS 23 HG2 0.10 -0.09 0.01 -0.04 1.46 1.44 1zfoA10 LYS 23 HG3 0.09 0.07 -0.01 -0.04 1.46 1.57 1zfoA10 LYS 23 HD2 -0.09 -0.16 -0.42 -0.04 1.69 0.98 1zfoA10 LYS 23 HD3 -0.05 0.04 -0.07 -0.04 1.68 1.56 1zfoA10 LYS 23 HE2 -0.20 0.01 -0.02 -0.04 2.99 2.75 1zfoA10 LYS 23 HE3 -0.48 -0.02 0.04 -0.04 2.99 2.49 1zfoA10 PHE 24 H -1.32 0.18 0.18 -0.55 8.34 6.84 1zfoA10 PHE 24 HA -0.16 0.40 0.71 -0.75 4.62 4.81 1zfoA10 PHE 24 HB2 -0.23 -0.00 -0.04 -0.04 3.15 2.84 1zfoA10 PHE 24 HB3 -0.15 0.10 -0.03 -0.04 3.06 2.94 1zfoA10 PHE 24 HD2 -0.27 0.07 0.01 -0.04 7.28 7.05 1zfoA10 PHE 24 HE2 -0.17 0.09 0.12 -0.04 7.38 7.38 1zfoA10 PHE 24 HZ -0.14 0.04 0.07 -0.04 7.32 7.26 1zfoA10 TRP 25 H 0.15 0.46 0.23 -0.55 7.97 8.27 1zfoA10 TRP 25 HA -0.01 0.04 0.69 -0.75 4.62 4.59 1zfoA10 TRP 25 HB2 0.13 0.07 -0.26 -0.04 3.23 3.12 1zfoA10 TRP 25 HB3 0.09 -0.07 -0.23 -0.04 3.23 2.98 1zfoA10 TRP 25 HD1 0.11 0.01 -0.27 -0.04 7.22 7.03 1zfoA10 TRP 25 HE1 0.03 -0.05 -0.25 -0.04 10.20 9.88 1zfoA10 TRP 25 HE3 0.05 -0.14 0.06 -0.04 7.59 7.52 1zfoA10 TRP 25 HZ2 -0.04 -0.02 -0.06 -0.04 7.44 7.28 1zfoA10 TRP 25 HZ3 0.01 0.02 -0.31 -0.04 7.13 6.81 1zfoA10 TRP 25 HH2 -0.03 0.06 -0.05 -0.04 7.19 7.12 1zfoA10 HIS 26 H 0.27 0.03 0.09 -0.55 8.41 8.26 1zfoA10 HIS 26 HA 0.14 0.33 0.68 -0.75 4.63 5.03 1zfoA10 HIS 26 HB2 0.14 -0.08 0.01 -0.04 3.26 3.29 1zfoA10 HIS 26 HB3 0.11 -0.01 0.13 -0.04 3.20 3.38 1zfoA10 HIS 26 HD2 0.08 -0.01 -0.01 -0.04 6.97 6.98 1zfoA10 HIS 26 HE1 0.04 -0.00 -0.08 -0.04 7.75 7.66 1zfoA10 LYS 27 H 0.22 0.19 0.18 -0.55 8.42 8.46 1zfoA10 LYS 27 HA 0.12 0.15 0.36 -0.75 4.32 4.20 1zfoA10 LYS 27 HB2 0.10 0.08 0.18 -0.04 1.87 2.19 1zfoA10 LYS 27 HB3 0.10 -0.13 0.17 -0.04 1.79 1.89 1zfoA10 LYS 27 HG2 0.06 0.00 -0.00 -0.04 1.46 1.48 1zfoA10 LYS 27 HG3 0.08 0.03 -0.23 -0.04 1.46 1.30 1zfoA10 LYS 27 HD2 0.06 0.04 0.05 -0.04 1.69 1.80 1zfoA10 LYS 27 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 1zfoA10 LYS 27 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1zfoA10 LYS 27 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.95 1zfoA10 ALA 28 H 0.13 0.07 -0.04 -0.55 8.40 8.01 1zfoA10 ALA 28 HA 0.10 0.23 0.74 -0.75 4.34 4.66 1zfoA10 ALA 28 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1zfoA10 CYS 29 H 0.23 0.28 -0.49 -0.55 8.50 7.96 1zfoA10 CYS 29 HA 0.11 0.21 0.68 -0.75 4.58 4.82 1zfoA10 CYS 29 HB2 0.40 -0.24 0.15 -0.04 2.97 3.24 1zfoA10 CYS 29 HB3 0.45 -0.05 0.19 -0.04 2.97 3.52 1zfoA10 PHE 30 H 0.23 0.23 -0.33 -0.55 8.34 7.91 1zfoA10 PHE 30 HA -0.40 0.02 0.18 -0.75 4.62 3.66 1zfoA10 PHE 30 HB2 0.02 0.03 0.01 -0.04 3.15 3.18 1zfoA10 PHE 30 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 1zfoA10 PHE 30 HD2 -0.12 -0.01 -0.01 -0.04 7.28 7.10 1zfoA10 PHE 30 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.28 1zfoA10 PHE 30 HZ -0.04 0.02 0.01 -0.04 7.32 7.27